# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ebdce72-72b8-4ffe-a7c9-7fccafdeac6c/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 Ga3Bi5Cl12 / R-3c (167) / materials id 29075](https://mdr.nims.go.jp/datasets/25ddf89b-089a-4f6a-a6bb-9e34f7968d45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  18</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  30</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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.      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0.7500000000000000   0.0000000000000000  0.0000000000000000  0.1713676300000000   0.0000000000000000  0.0000000000000000  0.3286323700000000   0.6666666700000000  0.3333333300000000  0.1619657000000000   0.6666666700000000  0.3333333300000000  0.0047009600000000   0.1617182700000000  0.1617182700000000  0.2500000000000000   0.8382817300000001  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.8382817300000001  0.2500000000000000   0.5049483900000000  0.1716150600000000  0.0833333300000000   0.8283849400000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.4950516100000000  0.0833333300000000vasp-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     2     2     1 0.000 0.000 0.000