# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1388321d-6f01-483e-aa74-f4b319c7d508/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 Y2Ge2O7 / P4_32_12 (96) / materials id 13546](https://mdr.nims.go.jp/datasets/68c4a70d-91d5-4846-8847-06a5358a5f8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Ge Y   1.0     6.7961232400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7961232400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3668304300000003 O Ge Y  28   8   8Direct   0.1437302400000000  0.6822487300000000  0.0444542100000000   0.8562697600000000  0.3177512700000000  0.5444542100000000   0.6822487300000000  0.1437302400000000  0.9555457900000000   0.1822487300000000  0.3562697600000000  0.2944542100000000   0.8177512700000000  0.6437302400000000  0.7944542100000000   0.3562697600000000  0.1822487300000000  0.7055457900000000   0.6437302400000000  0.8177512700000000  0.2055457900000000   0.3177512700000000  0.8562697600000000  0.4555457900000000   0.3380537400000000  0.0651218900000000  0.0711800400000000   0.6619462600000000  0.9348781100000000  0.5711800400000000   0.0651218900000000  0.3380537400000000  0.9288199600000000   0.5651218900000000  0.1619462600000000  0.3211800400000000   0.4348781100000000  0.8380537400000000  0.8211800400000000   0.1619462600000000  0.5651218900000000  0.6788199600000000   0.8380537400000000  0.4348781100000000  0.1788199600000000   0.9348781100000000  0.6619462600000000  0.4288199600000000   0.1970950800000000  0.8029049200000000  0.2500000000000000   0.6970950800000000  0.6970950800000000  0.0000000000000000   0.3029049200000000  0.3029049200000000  0.5000000000000000   0.8029049200000000  0.1970950800000000  0.7500000000000000   0.9215366800000000  0.0329494300000000  0.3775729000000000   0.4670505700000000  0.4215366800000000  0.1275729000000000   0.5329494299999999  0.5784633200000000  0.6275729000000000   0.4215366800000000  0.4670505700000000  0.8724271000000000   0.5784633200000000  0.5329494299999999  0.3724271000000000   0.0784633200000000  0.9670505700000001  0.8775729000000000   0.0329494300000000  0.9215366800000000  0.6224271000000000   0.9670505700000001  0.0784633200000000  0.1224271000000000   0.1516857800000000  0.9002806700000000  0.1188693300000000   0.8483142200000000  0.0997193300000000  0.6188693300000000   0.9002806700000000  0.1516857800000000  0.8811306700000000   0.4002806700000000  0.3483142200000000  0.3688693300000000   0.5997193300000000  0.6516857800000000  0.8688693300000000   0.3483142200000000  0.4002806700000000  0.6311306700000000   0.6516857800000000  0.5997193300000000  0.1311306700000000   0.0997193300000000  0.8483142200000000  0.3811306700000000   0.1256108100000000  0.6465607700000000  0.8645937299999999   0.8743891900000000  0.3534392300000000  0.3645937300000000   0.6465607700000000  0.1256108100000000  0.1354062700000000   0.1465607700000000  0.3743891900000000  0.1145937300000000   0.8534392300000000  0.6256108100000000  0.6145937299999999   0.3743891900000000  0.1465607700000000  0.8854062700000001   0.6256108100000000  0.8534392300000000  0.3854062700000000   0.3534392300000000  0.8743891900000000  0.6354062700000001vasp-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     3     3     2 0.000 0.000 0.000