# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc5660eb-e668-409b-a935-eb911135d08e/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 / P4/ncc (130) / materials id 778602](https://mdr.nims.go.jp/datasets/073cfc8f-8bfe-4e5f-98d9-7a7442aec596)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 Ba Ge O   1.0     7.3197563199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3197563199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6640017399999998 Ba Ge O  12   4  20Direct   0.0000000000000000  0.5000000000000000  0.9996057699999999   0.0000000000000000  0.5000000000000000  0.4996057700000000   0.1831289900000000  0.8168710100000001  0.7500000000000000   0.1831289900000000  0.1831289900000000  0.2500000000000000   0.3168710100000000  0.3168710100000000  0.7500000000000000   0.3168710100000000  0.6831289899999999  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0003942300000000   0.5000000000000000  0.0000000000000000  0.5003942300000002   0.6831289899999999  0.3168710100000000  0.2500000000000000   0.6831289899999999  0.6831289899999999  0.7500000000000000   0.8168710100000001  0.8168710100000001  0.2500000000000000   0.8168710100000001  0.1831289900000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2242107600000000   0.0000000000000000  0.5000000000000000  0.7242107600000001   0.1136237200000000  0.8464377700000000  0.4067237600000000   0.1136237200000000  0.1535622300000000  0.9067237600000000   0.1535622300000000  0.1136237200000000  0.5932762400000000   0.1535622300000000  0.8863762800000000  0.0932762400000000   0.3464377700000000  0.6136237200000000  0.9067237600000000   0.3464377700000000  0.3863762800000000  0.4067237600000000   0.3863762800000000  0.3464377700000000  0.0932762400000000   0.3863762800000000  0.6535622300000000  0.5932762400000000   0.5000000000000000  0.0000000000000000  0.2757892400000000   0.5000000000000000  0.0000000000000000  0.7757892399999999   0.6136237200000000  0.3464377700000000  0.5932762400000000   0.6136237200000000  0.6535622300000000  0.0932762400000000   0.6535622300000000  0.6136237200000000  0.4067237600000000   0.6535622300000000  0.3863762800000000  0.9067237600000000   0.8464377700000000  0.8863762800000000  0.5932762400000000   0.8464377700000000  0.1136237200000000  0.0932762400000000   0.8863762800000000  0.1535622300000000  0.4067237600000000   0.8863762800000000  0.8464377700000000  0.9067237600000000vasp-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