# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ac44baa-185c-4abc-b9a0-acfe101e2dff/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 K2Ge4O9 / P-3c1 (165) / materials id 560875](https://mdr.nims.go.jp/datasets/462ee5b0-f152-4d2c-b353-9395fdde7cb5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  54</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 K Ge O   1.0    11.8783805900000008    0.0000000000000000    0.0000000000000000    -5.9391902900000000   10.2869793299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8623823900000005 K Ge O  12  24  54Direct   0.3372054000000000  0.3352520200000000  0.5710459700000000   0.0019533600000000  0.3372054000000000  0.4289540300000000   0.6647479800000000  0.6627946000000000  0.0710459700000000   0.6647479800000000  0.0019533600000000  0.5710459700000000   0.0019533600000000  0.6647479800000000  0.9289540300000000   0.6627946000000000  0.6647479800000000  0.4289540300000000   0.9980466400000000  0.6627946000000000  0.5710459700000000   0.3352520200000000  0.3372054000000000  0.9289540300000000   0.3352520200000000  0.9980466400000000  0.4289540300000000   0.6627946000000000  0.9980466400000000  0.9289540300000000   0.9980466400000000  0.3352520200000000  0.0710459700000000   0.3372054000000000  0.0019533600000000  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0.8327073000000000   0.6005145400000000  0.1826805000000000  0.4300987800000000   0.0688618100000000  0.1505051100000000  0.3848254100000000   0.1826805000000000  0.6005145400000000  0.0699012200000000   0.4178340400000000  0.8173195000000000  0.0699012200000000   0.3253417800000000  0.2114289500000000  0.3327073000000000   0.1139128300000000  0.3253417800000000  0.6672927000000000   0.4777627800000000  0.4777627800000000  0.2500000000000000   0.7464052500000000  0.2614103300000000  0.6478315100000001   0.9311381900000000  0.8494948900000000  0.6151745900000001   0.4849949200000000  0.7385896700000000  0.8521684899999999   0.5150050800000000  0.2614103300000000  0.1478315100000000   0.0688618100000000  0.9183566900000000  0.8848254100000000   0.5821659600000000  0.3994854600000000  0.4300987800000000   0.5222372199999998  0.5222372199999998  0.7500000000000000   0.8494948900000000  0.9183566900000000  0.3848254100000000   0.8173195000000000  0.3994854600000000  0.9300987800000000   0.3994854600000000  0.5821659600000000  0.0699012200000000   0.2114289500000000  0.8860871700000000  0.6672927000000000   0.4849949200000000  0.7464052500000000  0.3521684900000000   0.1505051100000000  0.0688618100000000  0.1151745900000000   0.6746582200000000  0.8860871700000000  0.1672927000000000   0.9183566900000000  0.8494948900000000  0.1151745900000000   0.7885710500000001  0.1139128300000000  0.3327073000000000   0.0000000000000000  0.4777627800000000  0.7500000000000000   0.6746582200000000  0.7885710500000001  0.6672927000000000   0.0000000000000000  0.5222372199999998  0.2500000000000000   0.1826805000000000  0.5821659600000000  0.5699012200000000   0.0816433100000000  0.9311381900000000  0.3848254100000000   0.2614103300000000  0.5150050800000000  0.3521684900000000vasp-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     2     2 0.000 0.000 0.000