# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84299e7d-1697-4077-b549-9e57b3f88d61/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 Sr2GeSe4 / Ama2 (40) / materials id 30293](https://mdr.nims.go.jp/datasets/ac5e8b4b-5b02-41e6-92ad-a3b6559d4bfd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 = 403.382200     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 Ge Se Sr   1.0    10.2467436000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4637803599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3706906400000003 Ge Se Sr   4  16   8Direct   0.7500000000000000  0.2245249800000000  0.5359403600000000   0.2500000000000000  0.7754750200000000  0.5359403600000000   0.7500000000000000  0.7245249800000000  0.0359403600000000   0.2500000000000000  0.2754750200000000  0.0359403600000000   0.2500000000000000  0.0741873600000000  0.1885199600000000   0.7500000000000000  0.9258126400000000  0.1885199600000000   0.2500000000000000  0.9314935000000000  0.7708078100000000   0.7500000000000000  0.0685065000000000  0.7708078100000000   0.4412008500000000  0.7826217700000000  0.3542388800000000   0.5587991500000000  0.2173782300000000  0.3542388800000000   0.0587991500000000  0.7826217700000000  0.3542388800000000   0.9412008500000000  0.2173782300000000  0.3542388800000000   0.2500000000000000  0.5741873600000000  0.6885199600000000   0.7500000000000000  0.4258126400000000  0.6885199600000000   0.2500000000000000  0.4314935000000000  0.2708078100000000   0.7500000000000000  0.5685065000000000  0.2708078100000000   0.4412008500000000  0.2826217700000000  0.8542388800000000   0.5587991500000000  0.7173782300000000  0.8542388800000000   0.0587991500000000  0.2826217700000000  0.8542388800000000   0.9412008500000000  0.7173782300000000  0.8542388800000000   0.2500000000000000  0.1922137000000000  0.5554214399999999   0.7500000000000000  0.8077863000000001  0.5554214399999999   0.5000000000000000  0.0000000000000000  0.0007326600000000   0.0000000000000000  0.0000000000000000  0.0007326600000000   0.2500000000000000  0.6922136999999999  0.0554214400000000   0.7500000000000000  0.3077863000000000  0.0554214400000000   0.5000000000000000  0.5000000000000000  0.5007326600000002   0.0000000000000000  0.5000000000000000  0.5007326600000002vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     3 0.000 0.000 0.000