# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/964cea07-d5a6-42e4-85bb-6b7bda57ccbf/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 Lu2GeO5 / P2_1/c (14) / materials id 772812](https://mdr.nims.go.jp/datasets/16036018-1606-4eb6-b2f1-7f01f486c290)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <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>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Lu Ge O   1.0     9.0567661899999994    0.0000000000000000    0.3376153800000000     0.0000000000000000    6.7445683100000000    0.0000000000000000    -1.0987669499999999    0.0000000000000000    6.4802994099999998 Lu Ge O   8   4  20Direct   0.9676989499999999  0.1196032300000000  0.2737288700000000   0.9676989499999999  0.3803967700000000  0.7737288700000000   0.6530018600000000  0.1446536000000000  0.5299889099999999   0.6530018600000000  0.3553464000000000  0.0299889100000000   0.3469981400000000  0.6446536000000000  0.9700110900000000   0.3469981400000000  0.8553464000000000  0.4700110900000000   0.0323010500000000  0.6196032300000001  0.2262711300000000   0.0323010500000000  0.8803967699999999  0.7262711300000000   0.6988922799999999  0.6047331700000000  0.5233667000000000   0.6988922799999999  0.8952668300000000  0.0233667000000000   0.3011077200000000  0.1047331700000000  0.9766333000000000   0.3011077200000000  0.3952668300000000  0.4766333000000000   0.8948577200000000  0.8524554799999999  0.0329676000000000   0.8953787700000000  0.3810948700000000  0.0898750200000000   0.8948577200000000  0.6475445200000001  0.5329676000000000   0.8953787700000000  0.1189051300000000  0.5898750200000000   0.7201590600000001  0.0711591000000000  0.2303650200000000   0.5956721700000001  0.6788743699999999  0.0163649700000000   0.7201590600000001  0.4288409000000000  0.7303650200000000   0.6333075600000000  0.4240219800000000  0.3446994100000000   0.5956721700000001  0.8211256300000001  0.5163649699999999   0.6333075600000000  0.0759780200000000  0.8446994100000000   0.3666924400000000  0.9240219800000000  0.1553005900000000   0.4043278300000000  0.1788743700000000  0.4836350300000000   0.3666924400000000  0.5759780200000000  0.6553005900000000   0.2798409400000000  0.5711591000000000  0.2696349800000000   0.4043278300000000  0.3211256300000000  0.9836350300000000   0.2798409400000000  0.9288409000000000  0.7696349800000000   0.1046212300000000  0.8810948700000000  0.4101249800000000   0.1051422800000000  0.3524554800000000  0.4670324000000000   0.1046212300000000  0.6189051300000000  0.9101249800000000   0.1051422800000000  0.1475445200000000  0.9670324000000000vasp-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     2     3     3 0.000 0.000 0.000