# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a80b3c3f-e161-4370-8a19-c9485100c767/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 BaGe4O9 / P321 (150) / materials id 3848](https://mdr.nims.go.jp/datasets/9dd5eb7d-5a89-4b4f-be38-e5fec3493e6e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  81</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   9</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 O Ge Ba   1.0    11.6167400399999998    0.0000000000000000    0.0000000000000000    -5.8083700299999999   10.0603919899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7776203800000001 O Ge Ba  27  12   3Direct   0.4839641000000000  0.4839641000000000  0.5000000000000000   0.5160359000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5160359000000000  0.5000000000000000   0.8188396099999999  0.4055974500000000  0.1248792000000000   0.5867578400000000  0.1811603900000000  0.1248792000000000   0.5944025500000000  0.4132421600000000  0.1248792000000000   0.1811603900000000  0.5867578400000000  0.8751208000000000   0.4132421600000000  0.5944025500000000  0.8751208000000000   0.4055974500000000  0.8188396099999999  0.8751208000000000   0.7347933099999999  0.4872044700000000  0.6744512899999999   0.7524111500000000  0.2652066900000000  0.6744512899999999   0.5127955300000000  0.2475888500000000  0.6744512899999999   0.2652066900000000  0.7524111500000000  0.3255487100000000   0.2475888500000000  0.5127955300000000  0.3255487100000000   0.4872044700000000  0.7347933099999999  0.3255487100000000   0.8476075100000000  0.9093557600000000  0.2358166800000000   0.0617482500000000  0.1523924900000000  0.2358166800000000   0.0906442400000000  0.9382517500000001  0.2358166800000000   0.1523924900000000  0.0617482500000000  0.7641833200000000   0.9382517500000001  0.0906442400000000  0.7641833200000000   0.9093557600000000  0.8476075100000000  0.7641833200000000   0.6755340100000000  0.8881738000000000  0.6938304000000000   0.2126398000000000  0.3244659900000000  0.6938304000000000   0.1118262000000000  0.7873602000000000  0.6938304000000000   0.3244659900000000  0.2126398000000000  0.3061696000000000   0.7873602000000000  0.1118262000000000  0.3061696000000000   0.8881738000000000  0.6755340100000000  0.3061696000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.8994003300000000   0.3333333300000000  0.6666666700000000  0.1005996700000000   0.1781400800000000  0.1781400800000000  0.5000000000000000   0.8218599200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.8218599200000000  0.5000000000000000   0.8495100100000000  0.5120304700000000  0.4092618700000000   0.6625204400000000  0.1504899900000000  0.4092618700000000   0.4879695300000000  0.3374795600000000  0.4092618700000000   0.1504899900000000  0.6625204400000000  0.5907381300000000   0.3374795600000000  0.4879695300000000  0.5907381300000000   0.5120304700000000  0.8495100100000000  0.5907381300000000   0.6682139400000000  0.6682139400000000  0.0000000000000000   0.3317860600000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3317860600000000  0.0000000000000000vasp-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     4 0.000 0.000 0.000