# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af4814e1-0643-4843-bd55-e6d5873d24af/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 SrAl12O19 / P6_3/mmc (194) / materials id 6995](https://mdr.nims.go.jp/datasets/2edeb697-8b9b-4717-9d3c-cc63204d5682)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  38</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   2</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Sr   1.0     5.5879276300000003    0.0000000000000000    0.0000000000000000    -2.7939638100000002    4.8392872799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.9198523600000001 O Al Sr  38  24   2Direct   0.5023758400000000  0.4976241600000000  0.3515367900000000   0.5023758400000000  0.0047516600000000  0.3515367900000000   0.9952483400000000  0.4976241600000000  0.3515367900000000   0.0047516600000000  0.5023758400000000  0.8515367899999999   0.4976241600000000  0.9952483400000000  0.6484632100000001   0.4976241600000000  0.5023758400000000  0.8515367899999999   0.4976241600000000  0.9952483400000000  0.8515367899999999   0.5023758400000000  0.4976241600000000  0.1484632100000000   0.9952483400000000  0.4976241600000000  0.1484632100000000   0.0047516600000000  0.5023758400000000  0.6484632100000001   0.4976241600000000  0.5023758400000000  0.6484632100000001   0.5023758400000000  0.0047516600000000  0.1484632100000000   0.1544837300000000  0.8455162700000000  0.4477787300000000   0.1544837300000000  0.3089674700000000  0.4477787300000000   0.6910325300000000  0.8455162700000000  0.4477787300000000   0.6359385200000001  0.8179692600000000  0.2500000000000000   0.3089674700000000  0.1544837300000000  0.9477787300000000   0.8455162700000000  0.1544837300000000  0.9477787300000000   0.8455162700000000  0.6910325300000000  0.9477787300000000   0.1544837300000000  0.8455162700000000  0.0522212700000000   0.6910325300000000  0.8455162700000000  0.0522212700000000   0.3089674700000000  0.1544837300000000  0.5522212700000000   0.8455162700000000  0.1544837300000000  0.5522212700000000   0.1544837300000000  0.3089674700000000  0.0522212700000000   0.8179692600000000  0.6359385200000001  0.7500000000000000   0.1820307400000000  0.8179692600000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.1502580500000000   0.0000000000000000  0.0000000000000000  0.6502580499999999   0.0000000000000000  0.0000000000000000  0.8497419500000000   0.0000000000000000  0.0000000000000000  0.3497419500000000   0.3333333300000000  0.6666666700000000  0.9457727700000000   0.6666666700000000  0.3333333300000000  0.4457727700000000   0.6666666700000000  0.3333333300000000  0.0542272300000000   0.3333333300000000  0.6666666700000000  0.5542272300000000   0.1820307400000000  0.3640614800000000  0.2500000000000000   0.8179692600000000  0.1820307400000000  0.7500000000000000   0.3640614800000000  0.1820307400000000  0.7500000000000000   0.8455162700000000  0.6910325300000000  0.5522212700000000   0.3333333300000000  0.6666666700000000  0.3092692400000000   0.6666666700000000  0.3333333300000000  0.8092692400000000   0.6666666700000000  0.3333333300000000  0.6907307600000000   0.3333333300000000  0.6666666700000000  0.1907307600000000   0.1681004400000000  0.8318995600000000  0.6089482900000001   0.1681004400000000  0.3362008800000000  0.6089482900000001   0.6637991200000000  0.8318995600000000  0.6089482900000001   0.3362008800000000  0.1681004400000000  0.1089482900000000   0.8318995600000000  0.6637991200000000  0.3910517100000000   0.8318995600000000  0.1681004400000000  0.1089482900000000   0.8318995600000000  0.6637991200000000  0.1089482900000000   0.1681004400000000  0.8318995600000000  0.8910517099999999   0.6637991200000000  0.8318995600000000  0.8910517099999999   0.3362008800000000  0.1681004400000000  0.3910517100000000   0.8318995600000000  0.1681004400000000  0.3910517100000000   0.1681004400000000  0.3362008800000000  0.8910517099999999   0.3333333300000000  0.6666666700000000  0.4712512800000000   0.6666666700000000  0.3333333300000000  0.9712512800000001   0.6666666700000000  0.3333333300000000  0.5287487199999998   0.3333333300000000  0.6666666700000000  0.0287487200000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000vasp-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