# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1a67a6c-f9b3-4fe5-9c5d-fd7e06842451/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 Co2(GeSe)3 / R-3 (148) / materials id 5094](https://mdr.nims.go.jp/datasets/814b29f1-7405-4e9b-9782-950118514188)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <rc><c>  36</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Co Ge Se   1.0    11.6193513100000008   -0.0000000000000000    0.0000000000000000    -5.8096756500000000   10.0626534000000003    0.0000000000000000    -0.0000000000000000    0.0000000000000000   14.2757115300000006 Co Ge Se  24  36  36Direct   0.0000000000000000  0.0000000000000000  0.7490754900000001   0.0000000000000000  0.0000000000000000  0.2509245100000000   0.3325735700000000  0.1657772900000000  0.4141543500000000   0.8342227100000000  0.1667962800000000  0.4141543500000000   0.8332037200000000  0.6674264300000000  0.4141543500000000   0.3340931000000000  0.1675560500000000  0.9191789800000000   0.8324439500000000  0.1665370500000000  0.9191789800000000   0.8334629500000000  0.6659069000000000  0.9191789800000000   0.6666666700000000  0.3333333300000000  0.0824088200000000   0.6666666700000000  0.3333333300000000  0.5842578400000000   0.9992402300000000  0.4991106200000000  0.7474876800000000   0.5008893800000001  0.5001296200000001  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0.9462652000000000  0.3982624100000000  0.3985649400000000   0.8289950600000000  0.3162817500000000  0.6674549500000000   0.6837182500000001  0.5127133200000000  0.6674549500000000   0.4872866800000000  0.1710049400000000  0.6674549500000000   0.5480027900000000  0.9462652000000000  0.6014350600000000   0.0537348000000000  0.6017375899999999  0.6014350600000000   0.3982624100000000  0.4519972100000000  0.6014350600000000   0.8460466500000000  0.4956617300000000  0.9992117200000000   0.6496150800000000  0.1539533500000000  0.9992117200000000   0.5043382700000000  0.3503849200000000  0.9992117200000000   0.1186638800000000  0.3870681400000000  0.7318982800000000   0.2684042600000000  0.8813361200000001  0.7318982800000000   0.6129318600000000  0.7315957399999999  0.7318982800000000   0.4956617300000000  0.6496150800000000  0.0007882800000000   0.3503849200000000  0.8460466500000000  0.0007882800000000   0.1539533500000000  0.5043382700000000  0.0007882800000000   0.2146694600000000  0.2795985300000000  0.9347683900000000   0.7204014700000000  0.9350709300000000  0.9347683900000000   0.0649290700000000  0.7853305400000000  0.9347683900000000vasp-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     2     2     1 0.000 0.000 0.000