# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/778ef2c7-a6fb-4ab8-862f-35b510dfa024/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 TiGeTe6 / C2/m (12) / materials id 574169](https://mdr.nims.go.jp/datasets/1e666345-f516-495a-81e4-db19fb1121ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  96</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 = 403.382200     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/POSCAR-unitcell Ti Ge Te   1.0    14.0544464700000002    0.0000000000000000   -0.1560159400000000     0.0000000000000000    3.8882312500000000    0.0000000000000000    -4.5132022599999999    0.0000000000000000   16.8784124499999990 Ti Ge Te   4   4  24Direct   0.2606907700000000  0.0000000000000000  0.7400464800000000   0.7393092299999999  0.0000000000000000  0.2599535200000000   0.7606907700000000  0.5000000000000000  0.7400464800000000   0.2393092300000000  0.5000000000000000  0.2599535200000000   0.7218965500000001  0.0000000000000000  0.4060874700000000   0.2781034500000000  0.0000000000000000  0.5939125300000000   0.2218965500000000  0.5000000000000000  0.4060874700000000   0.7781034500000000  0.5000000000000000  0.5939125300000000   0.0875693800000000  0.0000000000000000  0.2551998600000000   0.3427130700000000  0.5000000000000000  0.9821440800000000   0.5892601300000000  0.0000000000000000  0.1163046600000000   0.8750627400000000  0.5000000000000000  0.3485741500000000   0.9124306200000000  0.0000000000000000  0.7448001399999999   0.4107398700000000  0.0000000000000000  0.8836953400000001   0.6572869299999999  0.5000000000000000  0.0178559200000000   0.8780205800000001  0.0000000000000000  0.5392042800000000   0.1219794200000000  0.0000000000000000  0.4607957200000000   0.1818034800000000  0.5000000000000000  0.8210791300000000   0.8181965200000000  0.5000000000000000  0.1789208700000000   0.1249372600000000  0.5000000000000000  0.6514258500000000   0.5875693799999999  0.5000000000000000  0.2551998600000000   0.8427130700000001  0.0000000000000000  0.9821440800000000   0.0892601300000000  0.5000000000000000  0.1163046600000000   0.3750627400000000  0.0000000000000000  0.3485741500000000   0.4124306200000000  0.5000000000000000  0.7448001399999999   0.9107398700000000  0.5000000000000000  0.8836953400000001   0.1572869300000000  0.0000000000000000  0.0178559200000000   0.3780205800000000  0.5000000000000000  0.5392042800000000   0.6219794199999999  0.5000000000000000  0.4607957200000000   0.6818034800000000  0.0000000000000000  0.8210791300000000   0.3181965200000000  0.0000000000000000  0.1789208700000000   0.6249372600000000  0.0000000000000000  0.6514258500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     5     1 0.000 0.000 0.000