# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f84db23-75bc-4e5d-b61d-bb31a1a9d314/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 La3CuGeS7 / P6_3 (173) / materials id 582767](https://mdr.nims.go.jp/datasets/b415b19c-a24c-4a66-8397-6f1064363090)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  28</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 La Cu Ge S   1.0    10.2182476399999995   -0.0000000100000000    0.0000000000000000    -5.1091238199999998    8.8492620500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8111833099999997 La Cu Ge S   6   2   2  14Direct   0.3567386000000000  0.2293878100000000  0.3179371100000000   0.2293878100000000  0.8726492100000001  0.8179371100000000   0.8726492100000001  0.6432614000000000  0.3179371100000000   0.7706121900000000  0.1273507900000000  0.3179371100000000   0.1273507900000000  0.3567386000000000  0.8179371100000000   0.6432614000000000  0.7706121900000000  0.8179371100000000   0.0000000000000000  0.0000000000000000  0.2950434300000000   0.0000000000000000  0.0000000000000000  0.7950434300000000   0.3333333300000000  0.6666666700000000  0.3995981600000000   0.6666666700000000  0.3333333300000000  0.8995981600000000   0.5206669800000000  0.1042697100000000  0.0496815600000000   0.7506748100000000  0.8395431900000000  0.3049408300000000   0.4793330200000000  0.8957302900000000  0.5496815600000000   0.3333333300000000  0.6666666700000000  0.0233799300000000   0.1042697100000000  0.5836027300000000  0.5496815600000000   0.8957302900000000  0.4163972700000000  0.0496815600000000   0.2493251900000000  0.1604568100000000  0.8049408300000001   0.4163972700000000  0.5206669800000000  0.5496815600000000   0.5836027300000000  0.4793330200000000  0.0496815600000000   0.0888683800000000  0.2493251900000000  0.3049408300000000   0.6666666700000000  0.3333333300000000  0.5233799299999999   0.9111316200000000  0.7506748100000000  0.8049408300000001   0.8395431900000000  0.0888683800000000  0.8049408300000001   0.1604568100000000  0.9111316200000000  0.3049408300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3 0.000 0.000 0.000