# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/56f00c54-8b65-4ace-9826-b029b5dbc9f3/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 Sr(DySe2)2 / Pnma (62) / materials id 862729](https://mdr.nims.go.jp/datasets/43fc3ec1-17ba-4525-b582-cb27d3ed815b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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 = 298.158900     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 Sr Dy Se   1.0    12.3317821300000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1043716500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.7873638399999994 Sr Dy Se   4   8  16Direct   0.2428662800000000  0.7500000000000000  0.6641432800000000   0.2571337200000000  0.2500000000000000  0.1641432800000000   0.7428662800000000  0.7500000000000000  0.8358567200000000   0.7571337200000000  0.2500000000000000  0.3358567200000000   0.5700421200000000  0.7500000000000000  0.6085671600000000   0.9299578800000000  0.2500000000000000  0.1085671600000000   0.0700421200000000  0.7500000000000000  0.8914328400000000   0.4299578800000000  0.2500000000000000  0.3914328400000000   0.5792017100000000  0.7500000000000000  0.0990910600000000   0.9207982900000000  0.2500000000000000  0.5990910600000000   0.0792017100000000  0.7500000000000000  0.4009089400000000   0.4207982900000000  0.2500000000000000  0.9009089400000000   0.5862175800000000  0.7500000000000000  0.4191898800000000   0.9137824200000000  0.2500000000000000  0.9191898800000000   0.0862175800000000  0.7500000000000000  0.0808101200000000   0.4137824200000000  0.2500000000000000  0.5808101200000000   0.9787815800000000  0.7500000000000000  0.7161899100000000   0.5212184200000001  0.2500000000000000  0.2161899100000000   0.4787815800000000  0.7500000000000000  0.7838100900000000   0.0212184200000000  0.2500000000000000  0.2838100900000000   0.8654470700000000  0.7500000000000000  0.4727389200000000   0.6345529300000000  0.2500000000000000  0.9727389200000000   0.3654470700000000  0.7500000000000000  0.0272610800000000   0.1345529300000000  0.2500000000000000  0.5272610799999999   0.7910447400000000  0.7500000000000000  0.1755176700000000   0.7089552600000000  0.2500000000000000  0.6755176700000001   0.2910447400000000  0.7500000000000000  0.3244823300000000   0.2089552600000000  0.2500000000000000  0.8244823300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     1 0.000 0.000 0.000