# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6261d38-9c0d-4dc1-ae99-0c30e3c29cb9/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 K3ErSi2O7 / P6_3/mcm (193) / materials id 16597](https://mdr.nims.go.jp/datasets/8b9e92bb-a792-4a51-be9b-ecf4b25ed9b8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  42</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  18</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   6</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Si K Er   1.0     9.8205084399999993    0.0000000000000000    0.0000000000000000    -4.9102542199999997    8.5048097899999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.3058793800000004 O Si K Er  42  12  18   6Direct   0.0000000000000000  0.5891130900000000  0.2500000000000000   0.5891130900000000  0.5891130900000000  0.7500000000000000   0.4108869100000000  0.0000000000000000  0.7500000000000000   0.5891130900000000  0.0000000000000000  0.2500000000000000   0.4108869100000000  0.4108869100000000  0.2500000000000000   0.0000000000000000  0.4108869100000000  0.7500000000000000   0.1761348200000000  0.1761348200000000  0.1490821600000000   0.0000000000000000  0.8238651800000000  0.1490821600000000   0.8238651800000000  0.0000000000000000  0.1490821600000000   0.1761348200000000  0.0000000000000000  0.6490821600000001   0.0000000000000000  0.8238651800000000  0.3509178400000000   0.8238651800000000  0.8238651800000000  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0.0000000000000000  0.0000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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