# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/88903cb9-db28-4128-9172-210d2717d5ed/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 Dy3Se3N / Pnma (62) / materials id 567391](https://mdr.nims.go.jp/datasets/734e1dcb-b980-4a55-9ae5-1d413e8bede1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Dy Se N   1.0    12.3710985999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9003843800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9461299400000005 Dy Se N  12  12   4Direct   0.7958930200000001  0.7500000000000000  0.3580507700000000   0.9570652800000000  0.7500000000000000  0.6501711400000000   0.4373937300000000  0.7500000000000000  0.3672506700000000   0.2958930200000000  0.7500000000000000  0.1419492300000000   0.4570652800000000  0.7500000000000000  0.8498288600000000   0.0626062700000000  0.2500000000000000  0.8672506700000000   0.5626062700000001  0.2500000000000000  0.6327493300000000   0.2041069800000000  0.2500000000000000  0.6419492300000000   0.7041069799999999  0.2500000000000000  0.8580507700000000   0.0429347200000000  0.2500000000000000  0.3498288600000000   0.5429347200000000  0.2500000000000000  0.1501711400000000   0.9373937300000000  0.7500000000000000  0.1327493300000000   0.4015490800000000  0.7500000000000000  0.6034948700000000   0.3697756800000000  0.2500000000000000  0.0046995300000000   0.1302243200000000  0.7500000000000000  0.5046995300000000   0.8697756800000001  0.2500000000000000  0.4953004700000000   0.2761227700000000  0.2500000000000000  0.3133997800000000   0.6302243199999999  0.7500000000000000  0.9953004700000000   0.9015490800000000  0.7500000000000000  0.8965051300000000   0.0984509200000000  0.2500000000000000  0.1034948700000000   0.7238772300000000  0.7500000000000000  0.6866002200000000   0.2238772300000000  0.7500000000000000  0.8133997800000000   0.5984509200000000  0.2500000000000000  0.3965051300000000   0.7761227700000000  0.2500000000000000  0.1866002200000000   0.4638889400000000  0.7500000000000000  0.2027735200000000   0.9638889400000000  0.7500000000000000  0.2972264800000000   0.0361110600000000  0.2500000000000000  0.7027735200000000   0.5361110600000000  0.2500000000000000  0.7972264800000000vasp-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     5     2 0.000 0.000 0.000