# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3dc4f7d8-2814-4b25-85d0-253a2e519955/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 La3MnGaS7 / P6_3 (173) / materials id 504891](https://mdr.nims.go.jp/datasets/b98a7baf-68b5-45c4-9c95-01498c057af2)

## 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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   4</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La Ga Mn S   1.0     9.9438771100000007   -0.0000001600000000    0.0000000000000000    -4.9719384099999999    8.6116502799999992   -0.0000000000000000    -0.0000000000000000    0.0000000000000000    5.9636244500000002 La Ga Mn S   6   2   2  14Direct   0.7814163199999999  0.1536507800000000  0.0178183100000000   0.6277655300000000  0.7814163199999999  0.5178183100000000   0.1536507800000000  0.3722344700000000  0.5178183100000000   0.8463492200000000  0.6277655300000000  0.0178183100000000   0.3722344700000000  0.2185836800000000  0.0178183100000000   0.2185836800000000  0.8463492200000000  0.5178183100000000   0.3333333300000000  0.6666666700000000  0.0977029800000000   0.6666666700000000  0.3333333300000000  0.5977029800000000   0.0000000000000000  0.0000000000000000  0.1931453900000000   0.0000000000000000  0.0000000000000000  0.6931453900000000   0.0886381200000000  0.2127484200000000  0.9437865800000000   0.8758897000000000  0.0886381200000000  0.4437865800000000   0.2127484200000000  0.1241103000000000  0.4437865800000000   0.7872515800000000  0.8758897000000000  0.9437865800000000   0.1241103000000000  0.9113618800000000  0.9437865800000000   0.9113618800000000  0.7872515800000000  0.4437865800000000   0.4314681000000000  0.5209943400000000  0.2366461300000000   0.9104737600000000  0.4314681000000000  0.7366461300000000   0.5209943400000000  0.0895262400000000  0.7366461300000000   0.4790056600000000  0.9104737600000000  0.2366461300000000   0.0895262400000000  0.5685319000000000  0.2366461300000000   0.5685319000000000  0.4790056600000000  0.7366461300000000   0.6666666700000000  0.3333333300000000  0.2250986400000000   0.3333333300000000  0.6666666700000000  0.7250986400000000vasp-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     3 0.000 0.000 0.000