# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f9c3160-deb3-4524-a1d2-ebedca2dadbb/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 MnSi(CuS2)2 / Pmn2_1 (31) / materials id 12023](https://mdr.nims.go.jp/datasets/41239f2f-31f5-41b4-9854-a2481406c82b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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/POSCAR-unitcell Si S Mn Cu   1.0     7.3081894800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1605223000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9243056799999998 Si S Mn Cu   2   8   2   4Direct   0.5000000000000000  0.6651864599999999  0.3259007900000000   0.0000000000000000  0.3348135400000000  0.8259007899999999   0.5000000000000000  0.6554852000000000  0.9582780500000000   0.0000000000000000  0.3445148000000000  0.4582780500000000   0.2529334900000000  0.8312191900000000  0.4421085400000000   0.2470665100000000  0.1687808100000000  0.9421085400000000   0.0000000000000000  0.6581573700000001  0.9753784400000000   0.5000000000000000  0.3418426300000000  0.4753784400000000   0.7470665100000000  0.8312191900000000  0.4421085400000000   0.7529334900000000  0.1687808100000000  0.9421085400000000   0.0000000000000000  0.6769709600000000  0.3437512700000000   0.5000000000000000  0.3230290400000000  0.8437512700000001   0.7470958200000000  0.1792505600000000  0.3187871800000000   0.7529041800000000  0.8207494399999999  0.8187871799999999   0.2529041800000000  0.1792505600000000  0.3187871800000000   0.2470958200000000  0.8207494399999999  0.8187871799999999vasp-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     3     3     3 0.000 0.000 0.000