# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/16078a0b-6299-4b19-a297-aba4ea49f546/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 Er3SiCuS7 / P6_3 (173) / materials id 558980](https://mdr.nims.go.jp/datasets/ce34eec3-3131-45fd-9ae1-5cbf08587b78)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Er Cu Si S   1.0     9.6788696299999994   -0.0000000400000000    0.0000000000000000    -4.8394347700000004    8.3821469999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5700940900000004 Er Cu Si S   6   2   2  14Direct   0.7719344700000000  0.1291822800000000  0.7412984899999999   0.6427522000000000  0.7719344700000000  0.2412984900000000   0.2280655300000000  0.8708177200000000  0.2412984900000000   0.1291822800000000  0.3572478000000000  0.2412984900000000   0.3572478000000000  0.2280655300000000  0.7412984899999999   0.8708177200000000  0.6427522000000000  0.7412984899999999   0.0000000000000000  0.0000000000000000  0.2021825500000000   0.0000000000000000  0.0000000000000000  0.7021825500000001   0.3333333300000000  0.6666666700000000  0.8285739900000000   0.6666666700000000  0.3333333300000000  0.3285739900000000   0.8977974000000000  0.4183636200000000  0.4812902700000000   0.0955768500000000  0.2603595600000000  0.7188472500000000   0.5816363800000000  0.4794337800000000  0.4812902700000000   0.5205662200000001  0.1022026000000000  0.4812902700000000   0.1022026000000000  0.5816363800000000  0.9812902700000000   0.9044231500000000  0.7396404400000001  0.2188472500000000   0.1647827100000000  0.9044231500000000  0.7188472500000000   0.4183636200000000  0.5205662200000001  0.9812902700000000   0.7396404400000001  0.8352172900000000  0.7188472500000000   0.2603595600000000  0.1647827100000000  0.2188472500000000   0.8352172900000000  0.0955768500000000  0.2188472500000000   0.4794337800000000  0.8977974000000000  0.9812902700000000   0.3333333300000000  0.6666666700000000  0.4515109600000000   0.6666666700000000  0.3333333300000000  0.9515109600000000vasp-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     4 0.000 0.000 0.000