# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/051884e9-a82e-458e-a271-351a7c911950/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 Cd(Ga3Te5)2 / C2 (5) / materials id 36641](https://mdr.nims.go.jp/datasets/1241ff47-84ce-483f-abd8-fe0f37960dac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  36</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  60</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 = 367.498300     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 Cd Ga Te   1.0    13.3113486200000004    0.0000000000000000    0.0584846000000000     0.0000000000000000    5.9712862500000004    0.0000000000000000    -0.2053752700000000    0.0000000000000000   13.1538087200000007 Cd Ga Te   2  12  20Direct   0.5000000000000000  0.5988062900000000  0.5000000000000000   0.0000000000000000  0.0988062900000000  0.5000000000000000   0.4036055200000000  0.5952593300000000  0.8026509900000001   0.6969617200000000  0.5885587800000001  0.8994244700000000   0.5963944800000001  0.5952593300000000  0.1973490100000000   0.8030382800000000  0.0885587800000000  0.1005755300000000   0.7020246900000000  0.0996668000000000  0.3989480800000000   0.7979753100000000  0.5996668000000001  0.6010519200000000   0.9036055199999999  0.0952593300000000  0.8026509900000001   0.1969617200000000  0.0885587800000000  0.8994244700000000   0.0963944800000000  0.0952593300000000  0.1973490100000000   0.3030382800000000  0.5885587800000001  0.1005755300000000   0.2020246900000000  0.5996668000000001  0.3989480800000000   0.2979753100000000  0.0996668000000000  0.6010519200000000   0.8615930100000000  0.3707630600000000  0.9566063600000000   0.5524379300000000  0.3293964000000000  0.8422124200000000   0.4475620700000000  0.3293964000000000  0.1577875800000000   0.6384069900000000  0.8707630600000000  0.0433936400000000   0.5397325900000001  0.8861815300000000  0.3366308700000000   0.7625371500000000  0.3725459500000000  0.2507065900000000   0.6520120500000000  0.3080155700000000  0.5678461000000000   0.8479879500000000  0.8080155700000000  0.4321539000000000   0.7374628500000000  0.8725459500000000  0.7492934099999999   0.4602674100000000  0.8861815300000000  0.6633691300000000   0.3615930100000000  0.8707630600000000  0.9566063600000000   0.0524379300000000  0.8293964000000000  0.8422124200000000   0.9475620700000000  0.8293964000000000  0.1577875800000000   0.1384069900000000  0.3707630600000000  0.0433936400000000   0.0397325900000000  0.3861815300000000  0.3366308700000000   0.2625371500000000  0.8725459500000000  0.2507065900000000   0.1520120500000000  0.8080155700000000  0.5678461000000000   0.3479879500000000  0.3080155700000000  0.4321539000000000   0.2374628500000000  0.3725459500000000  0.7492934099999999   0.9602674100000000  0.3861815300000000  0.6633691300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     3     1 0.000 0.000 0.000