# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33871c2e-df12-470c-a864-f20988236449/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 BaGa12O19 / P6_3mc (186) / materials id 850536](https://mdr.nims.go.jp/datasets/0c485eb7-cd70-403d-9ea3-6ddf6da99f6a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  38</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 Ga O   1.0     5.8263448400000000    0.0000000000000000    0.0000000000000000    -2.9131724299999999    5.0457626500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.9970335000000006 Ba Ga O   2  24  38Direct   0.6666666700000000  0.3333333300000000  0.2508485200000000   0.3333333300000000  0.6666666700000000  0.7508485200000000   0.3374613200000000  0.1687306600000000  0.1082687500000000   0.3350062000000000  0.1675031000000000  0.3910089300000000   0.6666666700000000  0.3333333300000000  0.6891504500000001   0.8324969000000000  0.6649938000000000  0.3910089300000000   0.6666666700000000  0.3333333300000000  0.5271563800000000   0.8312693400000000  0.6625386799999999  0.1082687500000000   0.0000000000000000  0.0000000000000000  0.9997032300000001   0.0000000000000000  0.0000000000000000  0.4997032300000000   0.6666666700000000  0.3333333300000000  0.9724990500000000   0.0000000000000000  0.0000000000000000  0.7423607600000000   0.6666666700000000  0.3333333300000000  0.8106723700000000   0.0000000000000000  0.0000000000000000  0.2423607600000000   0.8324969000000000  0.1675031000000000  0.3910089300000000   0.8312693400000000  0.1687306600000000  0.1082687500000000   0.1675031000000000  0.8324969000000000  0.8910089300000000   0.1687306600000000  0.8312693400000000  0.6082687500000000   0.3333333300000000  0.6666666700000000  0.1891504500000000   0.3333333300000000  0.6666666700000000  0.0271563800000000   0.3333333300000000  0.6666666700000000  0.3106723700000000   0.3333333300000000  0.6666666700000000  0.4724990500000000   0.1675031000000000  0.3350062000000000  0.8910089300000000   0.1687306600000000  0.3374613200000000  0.6082687500000000   0.6649938000000000  0.8324969000000000  0.8910089300000000   0.6625386799999999  0.8312693400000000  0.6082687500000000   0.3111228100000000  0.1555614000000000  0.9481988900000000   0.3098422300000000  0.1549211100000000  0.5525295500000000   0.5028222300000000  0.4971777700000000  0.3511963600000000   0.5031966100000000  0.4968033900000000  0.1484144600000000   0.3648786400000000  0.1824393100000000  0.7491342700000000   0.6666666700000000  0.3333333300000000  0.4450535600000000   0.0000000000000000  0.0000000000000000  0.1502366400000000   0.8444386000000000  0.6888771899999999  0.9481988900000000   0.0000000000000000  0.0000000000000000  0.8516893300000000   0.0000000000000000  0.0000000000000000  0.6502366399999999   0.8450788900000000  0.6901577700000000  0.5525295500000000   0.0000000000000000  0.0000000000000000  0.3516893300000000   0.6666666700000000  0.3333333300000000  0.0548065800000000   0.8175606900000000  0.6351213600000001  0.7491342700000000   0.5028222300000000  0.0056444500000000  0.3511963600000000   0.5031966100000000  0.0063932100000000  0.1484144600000000   0.8175606900000000  0.1824393100000000  0.7491342700000000   0.1555614000000000  0.8444386000000000  0.4481988900000000   0.1549211100000000  0.8450788900000000  0.0525295500000000   0.9943555500000000  0.4971777700000000  0.3511963600000000   0.9936067900000000  0.4968033900000000  0.1484144600000000   0.0056444500000000  0.5028222300000000  0.8511963600000000   0.0063932100000000  0.5031966100000000  0.6484144600000000   0.8444386000000000  0.1555614000000000  0.9481988900000000   0.8450788900000000  0.1549211100000000  0.5525295500000000   0.1824393100000000  0.8175606900000000  0.2491342700000000   0.4971777700000000  0.9943555500000000  0.8511963600000000   0.3333333300000000  0.6666666700000000  0.5548065799999999   0.1555614000000000  0.3111228100000000  0.4481988900000000   0.3333333300000000  0.6666666700000000  0.9450535600000000   0.1549211100000000  0.3098422300000000  0.0525295500000000   0.1824393100000000  0.3648786400000000  0.2491342700000000   0.4968033900000000  0.9936067900000000  0.6484144600000000   0.6351213600000001  0.8175606900000000  0.2491342700000000   0.4971777700000000  0.5028222300000000  0.8511963600000000   0.4968033900000000  0.5031966100000000  0.6484144600000000   0.6888771899999999  0.8444386000000000  0.4481988900000000   0.6901577700000000  0.8450788900000000  0.0525295500000000vasp-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     4     1 0.000 0.000 0.000