# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82a4ed07-afc7-4338-ac71-a9ffb33f3539/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 Lu2Ge2O7 / P4_12_12 (92) / materials id 8346](https://mdr.nims.go.jp/datasets/6e4aa0cf-c59f-4955-933e-02af75ef587d)

## 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>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_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 Lu   1.0     6.6797151799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6797151799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1346537800000007 O Ge Lu  28   8   8Direct   0.3032809500000000  0.6967190500000000  0.7500000000000000   0.8032809500000000  0.8032809500000000  0.0000000000000000   0.1967190500000000  0.1967190500000000  0.5000000000000000   0.6967190500000000  0.3032809500000000  0.2500000000000000   0.4609473400000000  0.5803827100000001  0.3808534000000000   0.5390526600000001  0.4196172900000000  0.8808534000000000   0.5803827100000001  0.4609473400000000  0.6191466000000000   0.0803827100000000  0.0390526600000000  0.1308534000000000   0.9196172900000000  0.9609473400000000  0.6308534000000000   0.0390526600000000  0.0803827100000000  0.8691466000000000   0.9609473400000000  0.9196172900000000  0.3691466000000000   0.4196172900000000  0.5390526600000001  0.1191466000000000   0.3375106100000000  0.9316082100000000  0.3205098800000000   0.6624893900000000  0.0683917900000000  0.8205098800000000   0.9316082100000000  0.3375106100000000  0.6794901200000000   0.4316082100000000  0.1624893900000000  0.0705098800000000   0.8260046599999999  0.3559801500000000  0.0429016400000000   0.1440198500000000  0.3260046600000000  0.2929016400000000   0.8559801499999999  0.6739953400000001  0.7929016400000000   0.3260046600000000  0.1440198500000000  0.7070983600000000   0.6739953400000001  0.8559801499999999  0.2070983600000000   0.1739953400000000  0.6440198500000001  0.5429016400000000   0.3559801500000000  0.8260046599999999  0.9570983600000000   0.6440198500000001  0.1739953400000000  0.4570983600000000   0.0683917900000000  0.6624893900000000  0.1794901200000000   0.8375106100000000  0.5683917900000000  0.4294901200000000   0.1624893900000000  0.4316082100000000  0.9294901200000000   0.5683917900000000  0.8375106100000000  0.5705098800000000   0.6480421599999999  0.3983206800000000  0.3835790700000000   0.3519578400000000  0.6016793200000000  0.8835790700000000   0.3983206800000000  0.6480421599999999  0.6164209300000000   0.8983206800000000  0.8519578400000000  0.1335790700000000   0.1016793200000000  0.1480421600000000  0.6335790700000000   0.8519578400000000  0.8983206800000000  0.8664209300000000   0.1480421600000000  0.1016793200000000  0.3664209300000000   0.6016793200000000  0.3519578400000000  0.1164209300000000   0.6427652500000001  0.8709104500000000  0.3861399200000000   0.3572347500000000  0.1290895500000000  0.8861399200000000   0.8709104500000000  0.6427652500000001  0.6138600800000000   0.3709104500000000  0.8572347499999999  0.1361399200000000   0.6290895500000000  0.1427652500000000  0.6361399200000000   0.8572347499999999  0.3709104500000000  0.8638600800000000   0.1427652500000000  0.6290895500000000  0.3638600800000000   0.1290895500000000  0.3572347500000000  0.1138600800000000vasp-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