# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b0b9758-b5fe-498d-96a3-c661a752d540/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 BaAl2O4 / P6_3 (173) / materials id 4202](https://mdr.nims.go.jp/datasets/a38b6ddd-96c4-4f4b-8b50-93b8949e2f26)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</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 Al Ba   1.0    10.4641800499999995    0.0000000100000000    0.0000000000000000    -5.2320900500000000    9.0622457500000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7767731199999997 O Al Ba  32  16   8Direct   0.3333333300000000  0.6666666700000000  0.2469746900000000   0.6666666700000000  0.3333333300000000  0.7469746900000001   0.2123901400000000  0.8936171500000000  0.7577605500000000   0.3187729900000000  0.2123901400000000  0.2577605500000000   0.8936171500000000  0.6812270100000000  0.2577605500000000   0.1063828500000000  0.3187729900000000  0.7577605500000000   0.6812270100000000  0.7876098600000000  0.7577605500000000   0.7876098600000000  0.1063828500000000  0.2577605500000000   0.3232412700000000  0.8222744500000000  0.5032717000000000   0.5009668199999999  0.3232412700000000  0.0032717000000000   0.8222744500000000  0.4990331800000000  0.0032717000000000   0.1777255500000000  0.5009668199999999  0.5032717000000000   0.4990331800000000  0.6767587300000000  0.5032717000000000   0.6767587300000000  0.1777255500000000  0.0032717000000000   0.6836051500000000  0.5030921100000000  0.4883271000000000   0.1805130300000000  0.6836051500000000  0.9883271000000000   0.5030921100000000  0.8194869700000000  0.9883271000000000   0.4969078900000000  0.1805130300000000  0.4883271000000000   0.8194869700000000  0.3163948500000000  0.4883271000000000   0.3163948500000000  0.4969078900000000  0.9883271000000000   0.3144625900000000  0.3147910800000000  0.5493019299999999   0.9996715100000000  0.3144625900000000  0.0493019300000000   0.3147910800000000  0.0003284900000000  0.0493019300000000   0.6852089200000000  0.9996715100000000  0.5493019299999999   0.1789443400000000  0.1754143200000000  0.9788680900000000   0.0035300100000000  0.1789443400000000  0.4788680900000000   0.1754143200000000  0.9964699900000000  0.4788680900000000   0.8245856800000000  0.0035300100000000  0.9788680900000000   0.9964699900000000  0.8210556600000000  0.9788680900000000   0.8210556600000000  0.8245856800000000  0.4788680900000000   0.6855374100000000  0.6852089200000000  0.0493019300000000   0.0003284900000000  0.6855374100000000  0.5493019299999999   0.3333333300000000  0.6666666700000000  0.0452178500000000   0.6666666700000000  0.3333333300000000  0.5452178500000000   0.3333333300000000  0.6666666700000000  0.4487963400000000   0.6666666700000000  0.3333333300000000  0.9487963400000000   0.1742712700000000  0.8469639600000000  0.9511724700000000   0.3273073200000000  0.1742712700000000  0.4511724700000000   0.8469639600000000  0.6726926799999999  0.4511724700000000   0.1530360400000000  0.3273073200000000  0.9511724700000000   0.6726926799999999  0.8257287300000000  0.9511724700000000   0.8257287300000000  0.1530360400000000  0.4511724700000000   0.1761181900000000  0.8454280500000000  0.5644357799999999   0.3306901300000000  0.1761181900000000  0.0644357800000000   0.8454280500000000  0.6693098700000000  0.0644357800000000   0.1545719500000000  0.3306901300000000  0.5644357799999999   0.6693098700000000  0.8238818100000000  0.5644357799999999   0.8238818100000000  0.1545719500000000  0.0644357800000000   0.5028202100000000  0.4932352500000000  0.7584254500000001   0.0095849400000000  0.5028202100000000  0.2584254500000000   0.4932352500000000  0.9904150600000000  0.2584254500000000   0.5067647500000000  0.0095849400000000  0.7584254500000001   0.9904150600000000  0.4971797900000000  0.7584254500000001   0.4971797900000000  0.5067647500000000  0.2584254500000000   0.0000000000000000  0.0000000000000000  0.7453218600000000   0.0000000000000000  0.0000000000000000  0.2453218600000000vasp-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     2 0.000 0.000 0.000