# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ff9df9f-b606-4afd-9248-2f1b423af7f7/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 Ba3GeO5 / R3m (160) / materials id 756637](https://mdr.nims.go.jp/datasets/6c081107-c725-4657-9dc1-cf2cfe5257ff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   9</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  45</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 Ba Ge O   1.0     7.9589121699999996    0.0000000000000000    0.0000000000000000    -3.9794560899999998    6.8926201200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   28.6377023800000003 Ba Ge O  27   9  45Direct   0.3139968200000000  0.1569984100000000  0.4417475500000000   0.1612917900000000  0.3225835600000000  0.5568931300000000   0.8430015900000000  0.1569984100000000  0.4417475500000000   0.1625192300000000  0.8374807700000000  0.3345083500000000   0.1612917900000000  0.8387082100000001  0.5568931300000000   0.8430015900000000  0.6860031799999999  0.4417475500000000   0.6774164400000000  0.8387082100000001  0.5568931300000000   0.6749615500000000  0.8374807700000000  0.3345083500000000   0.1625192300000000  0.3250384500000000  0.3345083500000000   0.9806634800000000  0.4903317500000000  0.7750808800000000   0.8279584600000001  0.6559169000000000  0.8902264600000001   0.5096682500000000  0.4903317500000000  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0.3333333300000000  0.4871896100000000   0.4228460600000000  0.2114230400000000  0.3520049700000000   0.7885769600000000  0.5771539400000000  0.3520049700000000   0.7881865600000000  0.5763731100000000  0.5705040500000000   0.0000000000000000  0.0000000000000000  0.3835786600000000   0.0000000000000000  0.0000000000000000  0.4993237300000000   0.7885769600000000  0.2114230400000000  0.3520049700000000   0.0902935600000000  0.5451467800000001  0.9038373800000000   0.6666666700000000  0.3333333300000000  0.9560298900000000   0.2429144800000000  0.1214572400000000  0.7596388800000000   0.8785427600000000  0.7570855200000000  0.7596388800000000   0.0000000000000000  0.0000000000000000  0.9371996300000001   0.0000000000000000  0.0000000000000000  0.8416808200000000   0.4548532200000000  0.5451467800000001  0.9038373800000000   0.8785427600000000  0.1214572400000000  0.7596388800000000   0.3333333300000000  0.6666666700000000  0.8205229400000000   0.0895127300000000  0.5447563700000000  0.6853383000000000   0.4552436300000000  0.9104872700000000  0.6853383000000000   0.4548532200000000  0.9097064400000000  0.9038373800000000   0.6666666700000000  0.3333333300000000  0.7169119900000001   0.6666666700000000  0.3333333300000000  0.8326570600000001   0.4552436300000000  0.5447563700000000  0.6853383000000000   0.7569602300000000  0.8784801100000000  0.2371707200000000   0.3333333300000000  0.6666666700000000  0.2893632200000000   0.9095811499999999  0.4547905700000000  0.0929722200000000   0.5452094300000000  0.0904188500000000  0.0929722200000000   0.6666666700000000  0.3333333300000000  0.2705329600000000   0.6666666700000000  0.3333333300000000  0.1750141500000000   0.1215198900000000  0.8784801100000000  0.2371707200000000   0.5452094300000000  0.4547905700000000  0.0929722200000000   0.0000000000000000  0.0000000000000000  0.1538562700000000   0.7561793999999999  0.8780897000000000  0.0186716300000000   0.1219103000000000  0.2438206000000000  0.0186716300000000   0.1215198900000000  0.2430397700000000  0.2371707200000000   0.3333333300000000  0.6666666700000000  0.0502453300000000   0.3333333300000000  0.6666666700000000  0.1659904000000000   0.1219103000000000  0.8780897000000000  0.0186716300000000vasp-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     1 0.000 0.000 0.000