# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c92c42c-ddd2-4501-b150-0488610387cd/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 Ba3AlF9 / Pnma (62) / materials id 556863](https://mdr.nims.go.jp/datasets/5356844c-8b2d-408f-a6db-f029669c8346)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Al F   1.0    10.0742203600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5308046900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8116961099999997 Ba Al F  12   4  36Direct   0.8301800699999999  0.2500000000000000  0.0420153800000000   0.2650327300000000  0.7500000000000000  0.6797165199999999   0.1698199300000000  0.7500000000000000  0.9579846200000000   0.4465961400000000  0.2500000000000000  0.8986370000000000   0.9465961400000000  0.2500000000000000  0.6013630000000000   0.7650327299999999  0.7500000000000000  0.8202834800000001   0.7349672700000001  0.2500000000000000  0.3202834800000000   0.2349672700000000  0.2500000000000000  0.1797165200000000   0.6698199300000001  0.7500000000000000  0.5420153800000000   0.3301800700000000  0.2500000000000000  0.4579846200000000   0.5534038600000000  0.7500000000000000  0.1013630000000000   0.0534038600000000  0.7500000000000000  0.3986370000000000   0.5215355699999999  0.2500000000000000  0.6689862700000000   0.0215355700000000  0.2500000000000000  0.8310137300000000   0.9784644300000001  0.7500000000000000  0.1689862700000000   0.4784644300000000  0.7500000000000000  0.3310137300000000   0.9544665900000000  0.4838096200000000  0.9069274100000000   0.0455334100000000  0.5161903799999998  0.0930725900000000   0.0812215600000000  0.0182515800000000  0.7571197700000000   0.1726894000000000  0.2500000000000000  0.8986964000000000   0.8273106000000000  0.7500000000000000  0.1013036000000000   0.8511248900000000  0.4966078200000000  0.4567992300000000   0.1416362800000000  0.2500000000000000  0.3472991000000000   0.9544665900000000  0.0161903800000000  0.9069274100000000   0.6488751100000000  0.9966078200000000  0.9567992300000000   0.3583637200000000  0.7500000000000000  0.8472991000000000   0.3511248900000000  0.4966078200000000  0.0432007700000000   0.8583637200000001  0.7500000000000000  0.6527008999999999   0.9187784400000000  0.9817484200000000  0.2428802300000000   0.5812215600000000  0.0182515800000000  0.7428802299999999   0.4187784400000000  0.5182515800000000  0.2571197700000000   0.4187784400000000  0.9817484200000000  0.2571197700000000   0.4544665900000000  0.4838096200000000  0.5930725900000000   0.5455334100000000  0.5161903799999998  0.4069274100000000   0.3511248900000000  0.0033921800000000  0.0432007700000000   0.6416362799999999  0.2500000000000000  0.1527009000000000   0.8511248900000000  0.0033921800000000  0.4567992300000000   0.6387953399999999  0.7500000000000000  0.2745157400000000   0.3273106000000000  0.7500000000000000  0.3986964000000000   0.8612046600000001  0.2500000000000000  0.7745157400000000   0.0812215600000000  0.4817484200000000  0.7571197700000000   0.0455334100000000  0.9838096200000001  0.0930725900000000   0.5455334100000000  0.9838096200000001  0.4069274100000000   0.3612046600000000  0.2500000000000000  0.7254842600000000   0.1488751100000000  0.5033921800000001  0.5432007700000000   0.6488751100000000  0.5033921800000001  0.9567992300000000   0.5812215600000000  0.4817484200000000  0.7428802299999999   0.6726894000000000  0.2500000000000000  0.6013036000000000   0.4544665900000000  0.0161903800000000  0.5930725900000000   0.1488751100000000  0.9966078200000000  0.5432007700000000   0.9187784400000000  0.5182515800000000  0.2428802300000000   0.1387953400000000  0.7500000000000000  0.2254842600000000vasp-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     4     1 0.000 0.000 0.000