# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71bd2976-eac1-4fc3-984a-3eaad5a62d2e/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 Be2GeO4 / R-3 (148) / materials id 768285](https://mdr.nims.go.jp/datasets/e2975ad6-587e-4481-87cf-4cf20301caa2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  18</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</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 Be Ge O   1.0    12.7742347100000000    0.0000000000000000    0.0000000000000000    -6.3871173499999996   11.0628117699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4489881499999999 Be Ge O  36  18  72Direct   0.4732015300000000  0.3487278800000000  0.4178802400000000   0.1244736500000000  0.4732015300000000  0.5821197600000000   0.2141084600000000  0.1934503100000000  0.4150351700000000   0.3487278800000000  0.8755263500000000  0.5821197600000000   0.0206581400000000  0.2141084600000000  0.5849648300000000   0.1934503100000000  0.9793418600000000  0.5849648300000000   0.8065496900000000  0.0206581400000000  0.4150351700000000   0.9793418600000000  0.7858915399999999  0.4150351700000000   0.6512721200000000  0.1244736500000000  0.4178802400000000   0.7858915399999999  0.8065496900000000  0.5849648300000000   0.8755263500000000  0.5267984700000000  0.4178802400000000   0.5267984700000000  0.6512721200000000  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0.2500696600000000   0.4288491500000000  0.8807160700000000  0.0918105600000000   0.4518669200000000  0.5711508500000000  0.0918105600000000   0.1196041500000000  0.9097586200000000  0.0740929000000000   0.4578306200000000  0.5853635100000000  0.4166836200000000   0.2088360500000000  0.7479698200000000  0.9166497100000000   0.5470625200000000  0.4235747100000000  0.2592404400000000   0.2147997500000000  0.7621824800000000  0.2415227700000000   0.2378175200000000  0.4526172700000000  0.2415227700000000   0.3252923100000000  0.3310856400000000  0.0832636800000000   0.2520301800000000  0.4608662200000000  0.9166497100000000   0.1275328900000000  0.5421693800000000  0.4166836200000000   0.1192839300000000  0.5481330800000002  0.0918105600000000   0.0057933400000000  0.6747076900000000  0.0832636800000000   0.8765121900000000  0.4529374800000000  0.2592404400000000   0.9977523100000000  0.3391266700000000  0.2500696600000000   0.0902413800000000  0.2098455300000000  0.0740929000000000vasp-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