# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ba58533-c0de-437a-abe2-847a4d621d18/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 Tb2Ge2O7 / P4_12_12 (92) / materials id 14649](https://mdr.nims.go.jp/datasets/e2bd6d3d-3e65-4da4-9263-a272ca9a9290)

## 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>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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 Tb   1.0     6.8172747899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8172747899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4160865800000000 O Ge Tb  28   8   8Direct   0.3026439500000000  0.3026439500000000  0.5000000000000000   0.1973560500000000  0.8026439500000000  0.7500000000000000   0.8026439500000000  0.1973560500000000  0.2500000000000000   0.6973560500000000  0.6973560500000000  0.0000000000000000   0.5316655800000001  0.5778396000000000  0.3730067100000000   0.4683344200000000  0.4221604000000000  0.8730067100000000   0.5778396000000000  0.5316655800000001  0.6269932899999999   0.0778396000000000  0.9683344200000000  0.1230067100000000   0.9221604000000000  0.0316655800000000  0.6230067100000001   0.9683344200000000  0.0778396000000000  0.8769932900000000   0.0316655800000000  0.9221604000000000  0.3769932900000000   0.4221604000000000  0.4683344200000000  0.1269932900000000   0.8164337900000000  0.6436162900000000  0.2052521200000000   0.1835662100000000  0.3563837100000000  0.7052521199999999   0.6436162900000000  0.8164337900000000  0.7947478800000000   0.1436162900000000  0.6835662100000000  0.9552521200000000   0.0649625000000000  0.3378251700000000  0.0714344100000000   0.1621748300000000  0.5649625000000000  0.3214344100000000   0.8378251700000000  0.4350375000000000  0.8214344099999999   0.5649625000000000  0.1621748300000000  0.6785655900000001   0.4350375000000000  0.8378251700000000  0.1785655900000000   0.9350375000000000  0.6621748300000000  0.5714344099999999   0.3378251700000000  0.0649625000000000  0.9285655900000001   0.6621748300000000  0.9350375000000000  0.4285655900000000   0.3563837100000000  0.1835662100000000  0.2947478800000000   0.3164337900000000  0.8563837100000000  0.5447478800000001   0.6835662100000000  0.1436162900000000  0.0447478800000000   0.8563837100000000  0.3164337900000000  0.4552521200000000   0.6524272400000000  0.5996523200000000  0.8693507200000000   0.3475727600000000  0.4003476800000000  0.3693507200000000   0.5996523200000000  0.6524272400000000  0.1306492800000000   0.0996523200000000  0.8475727600000000  0.6193507200000000   0.9003476800000000  0.1524272400000000  0.1193507200000000   0.8475727600000000  0.0996523200000000  0.3806492800000000   0.1524272400000000  0.9003476800000000  0.8806492800000000   0.4003476800000000  0.3475727600000000  0.6306492800000000   0.6473423400000000  0.1257133200000000  0.8645094799999999   0.3526576600000000  0.8742866800000000  0.3645094800000000   0.1257133200000000  0.6473423400000000  0.1354905200000000   0.6257133200000000  0.8526576600000000  0.6145094799999999   0.3742866800000000  0.1473423400000000  0.1145094800000000   0.8526576600000000  0.6257133200000000  0.3854905200000000   0.1473423400000000  0.3742866800000000  0.8854905200000001   0.8742866800000000  0.3526576600000000  0.6354905200000001vasp-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