# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed0ac87d-5f61-4b9d-b3df-3cfa6d219160/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 Ba2GeO4 / P2_1/c (14) / materials id 752730](https://mdr.nims.go.jp/datasets/c56bb258-2236-423c-a9fd-ddbfc65364fc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Ge O   1.0     6.0058303300000002    0.0000000000000000    0.1475570100000000     0.0000000000000000    7.5989253200000002    0.0000000000000000    -5.7450276200000001    0.0000000000000000   10.2558193000000006 Ba Ge O   8   4  16Direct   0.5328517100000000  0.0010136700000000  0.3033282700000000   0.8168985800000000  0.1562028200000000  0.0784382000000000   0.8168985800000000  0.3437971800000000  0.5784382000000000   0.5328517100000000  0.4989863300000000  0.8033282700000000   0.4671482900000000  0.5010136700000001  0.1966717300000000   0.1831014200000000  0.6562028200000001  0.4215618000000000   0.1831014200000000  0.8437971800000000  0.9215618000000000   0.4671482900000000  0.9989863300000000  0.6966717300000000   0.1637162500000000  0.2207983600000000  0.4194319900000000   0.1637162500000000  0.2792016400000000  0.9194319900000000   0.8362837500000000  0.7207983600000001  0.0805680100000000   0.8362837500000000  0.7792016400000000  0.5805680100000000   0.7941597700000000  0.0082246200000000  0.5725873699999999   0.3565452000000000  0.1774767900000000  0.8609874900000000   0.2653153900000000  0.1814348900000000  0.0741388900000000   0.8438835600000000  0.2249220000000000  0.8232670800000000   0.8438835600000000  0.2750780000000000  0.3232670800000000   0.2653153900000000  0.3185651100000000  0.5741388900000000   0.3565452000000000  0.3225232100000000  0.3609874900000000   0.7941597700000000  0.4917753800000000  0.0725873700000000   0.2058402300000000  0.5082246200000000  0.9274126300000000   0.6434548000000000  0.6774767900000001  0.6390125099999999   0.7346846100000000  0.6814348900000000  0.4258611100000000   0.1561164400000000  0.7249220000000001  0.6767329200000001   0.1561164400000000  0.7750779999999999  0.1767329200000000   0.7346846100000000  0.8185651100000000  0.9258611100000000   0.6434548000000000  0.8225232099999999  0.1390125100000000   0.2058402300000000  0.9917753800000000  0.4274126300000000vasp-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     4     3     2 0.000 0.000 0.000