# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0db34560-3cb7-4164-9541-1a8f11bfaadc/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 In4GeSe4 / Pa-3 (205) / materials id 530545](https://mdr.nims.go.jp/datasets/3c7ba73f-c8b2-4cea-9019-084ef45182db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  32</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 = 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/POSCAR-unitcell Ge In Se   1.0    12.5270989299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5270989299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5270989299999993 Ge In Se   8  32  32Direct   0.0997815200000000  0.9002184800000000  0.4002184800000000   0.0997815200000000  0.5997815200000001  0.9002184800000000   0.4002184800000000  0.4002184800000000  0.4002184800000000   0.4002184800000000  0.0997815200000000  0.9002184800000000   0.5997815200000001  0.9002184800000000  0.0997815200000000   0.5997815200000001  0.5997815200000001  0.5997815200000001   0.9002184800000000  0.0997815200000000  0.5997815200000001   0.9002184800000000  0.4002184800000000  0.0997815200000000   0.0400430400000000  0.0609848700000000  0.2783571200000000   0.0400430400000000  0.4390151300000000  0.7783571200000000   0.0609848700000000  0.2783571200000000  0.0400430400000000   0.0609848700000000  0.2216428800000000  0.5400430400000000   0.2212334000000000  0.7212334000000000  0.7787666000000000   0.2212334000000000  0.7787666000000000  0.2787666000000000   0.2216428800000000  0.9599569600000000  0.5609848700000000   0.2216428800000000  0.5400430400000000  0.0609848700000000   0.2783571200000000  0.0400430400000000  0.0609848700000000   0.2783571200000000  0.4599569600000000  0.5609848700000000   0.2787666000000000  0.2212334000000000  0.7787666000000000   0.2787666000000000  0.2787666000000000  0.2787666000000000   0.4390151300000000  0.7216428800000000  0.5400430400000000   0.4390151300000000  0.7783571200000000  0.0400430400000000   0.4599569600000000  0.5609848700000000  0.2783571200000000   0.4599569600000000  0.9390151300000000  0.7783571200000000   0.5400430400000000  0.0609848700000000  0.2216428800000000   0.5400430400000000  0.4390151300000000  0.7216428800000000   0.5609848700000000  0.2216428800000000  0.9599569600000000   0.5609848700000000  0.2783571200000000  0.4599569600000000   0.7212334000000000  0.7212334000000000  0.7212334000000000   0.7212334000000000  0.7787666000000000  0.2212334000000000   0.7216428800000000  0.9599569600000000  0.9390151300000000   0.7216428800000000  0.5400430400000000  0.4390151300000000   0.7783571200000000  0.4599569600000000  0.9390151300000000   0.7783571200000000  0.0400430400000000  0.4390151300000000   0.7787666000000000  0.2212334000000000  0.7212334000000000   0.7787666000000000  0.2787666000000000  0.2212334000000000   0.9390151300000000  0.7216428800000000  0.9599569600000000   0.9390151300000000  0.7783571200000000  0.4599569600000000   0.9599569600000000  0.9390151300000000  0.7216428800000000   0.9599569600000000  0.5609848700000000  0.2216428800000000   0.4264900100000000  0.5735099900000000  0.0735099900000000   0.5735099900000000  0.0735099900000000  0.4264900100000000   0.9264900100000000  0.9264900100000000  0.9264900100000000   0.9264900100000000  0.5735099900000000  0.4264900100000000   0.0715950000000000  0.2624503100000000  0.3295946700000000   0.0715950000000000  0.2375496900000000  0.8295946700000000   0.0735099900000000  0.4264900100000000  0.5735099900000000   0.0735099900000000  0.0735099900000000  0.0735099900000000   0.1704053300000000  0.9284050000000000  0.7624503100000000   0.1704053300000000  0.5715950000000001  0.2624503100000000   0.2375496900000000  0.6704053300000000  0.5715950000000001   0.2375496900000000  0.8295946700000000  0.0715950000000000   0.2624503100000000  0.1704053300000000  0.5715950000000001   0.2624503100000000  0.3295946700000000  0.0715950000000000   0.3295946700000000  0.0715950000000000  0.2624503100000000   0.3295946700000000  0.4284050000000000  0.7624503100000000   0.4264900100000000  0.9264900100000000  0.5735099900000000   0.4284050000000000  0.7624503100000000  0.3295946700000000   0.4284050000000000  0.7375496900000000  0.8295946700000000   0.5715950000000001  0.2624503100000000  0.1704053300000000   0.5715950000000001  0.2375496900000000  0.6704053300000000   0.5735099900000000  0.4264900100000000  0.9264900100000000   0.6704053300000000  0.5715950000000001  0.2375496900000000   0.6704053300000000  0.9284050000000000  0.7375496900000000   0.7375496900000000  0.6704053300000000  0.9284050000000000   0.7375496900000000  0.8295946700000000  0.4284050000000000   0.7624503100000000  0.1704053300000000  0.9284050000000000   0.7624503100000000  0.3295946700000000  0.4284050000000000   0.8295946700000000  0.4284050000000000  0.7375496900000000   0.8295946700000000  0.0715950000000000  0.2375496900000000   0.9284050000000000  0.7375496900000000  0.6704053300000000   0.9284050000000000  0.7624503100000000  0.1704053300000000vasp-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     2 0.000 0.000 0.000