# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/909213a2-6137-4525-abdc-7d931dc6190f/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 28642](https://mdr.nims.go.jp/datasets/3ff410ab-21a7-404a-9b16-35344c9719aa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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>  24</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 F Al Ba   1.0    19.7753602099999988    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5423862499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.1602472699999993 F Al Ba  72   8  24Direct   0.4725220100000000  0.2500000000000000  0.3219860400000000   0.5274779900000000  0.7500000000000000  0.6780139600000000   0.0274779900000000  0.7500000000000000  0.8219860400000000   0.9725220100000000  0.2500000000000000  0.1780139600000000   0.2988197300000000  0.2500000000000000  0.2499832400000000   0.7011802700000000  0.7500000000000000  0.7500167600000001   0.2011802700000000  0.7500000000000000  0.7499832399999999   0.7988197300000000  0.2500000000000000  0.2500167600000000   0.1878704000000000  0.2500000000000000  0.5050341000000000   0.8121296000000000  0.7500000000000000  0.4949659000000000   0.3121296000000000  0.7500000000000000  0.0050341000000000   0.6878704000000000  0.2500000000000000  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0.6426699900000000   0.1561215900000000  0.4796512400000000  0.3573300100000000   0.6561215899999999  0.0203487600000000  0.1426699900000000   0.3438784100000000  0.5203487600000001  0.8573300100000000   0.4031839700000000  0.0180345500000000  0.1965987600000000   0.5968160300000001  0.5180345500000000  0.8034012400000000   0.0968160300000000  0.9819654500000000  0.6965987600000000   0.9031839699999999  0.4819654500000000  0.3034012400000000   0.5968160300000001  0.9819654500000000  0.8034012400000000   0.4031839700000000  0.4819654500000000  0.1965987600000000   0.9031839699999999  0.0180345500000000  0.3034012400000000   0.0968160300000000  0.5180345500000000  0.6965987600000000   0.1186710700000000  0.2500000000000000  0.4265533900000000   0.8813289300000000  0.7500000000000000  0.5734466100000000   0.3813289300000000  0.7500000000000000  0.9265533900000000   0.6186710700000000  0.2500000000000000  0.0734466100000000   0.3879600200000000  0.2500000000000000  0.2786369900000000   0.6120399800000000  0.7500000000000000  0.7213630100000000   0.1120399800000000  0.7500000000000000  0.7786369900000000   0.8879600200000000  0.2500000000000000  0.2213630100000000   0.1081805100000000  0.2500000000000000  0.1912358600000000   0.8918194900000000  0.7500000000000000  0.8087641400000000   0.3918194900000000  0.7500000000000000  0.6912358599999999   0.6081805100000000  0.2500000000000000  0.3087641400000000   0.2429200300000000  0.2500000000000000  0.7888627900000000   0.7570799699999999  0.7500000000000000  0.2111372100000000   0.2570799700000000  0.7500000000000000  0.2888627900000000   0.7429200300000001  0.2500000000000000  0.7111372100000000   0.3218068800000000  0.2500000000000000  0.5061686000000001   0.6781931200000000  0.7500000000000000  0.4938314000000000   0.1781931200000000  0.7500000000000000  0.0061686000000000   0.8218068800000000  0.2500000000000000  0.9938314000000000   0.0301775300000000  0.2500000000000000  0.9071394500000000   0.9698224700000000  0.7500000000000000  0.0928605500000000   0.4698224700000000  0.7500000000000000  0.4071394500000000   0.5301775300000000  0.2500000000000000  0.5928605499999999   0.3169618100000000  0.2500000000000000  0.0752688100000000   0.6830381900000000  0.7500000000000000  0.9247311900000000   0.1830381900000000  0.7500000000000000  0.5752688100000001   0.8169618100000000  0.2500000000000000  0.4247311900000000   0.9970471900000000  0.2500000000000000  0.6225629100000001   0.0029528100000000  0.7500000000000000  0.3774370900000000   0.5029528100000000  0.7500000000000000  0.1225629100000000   0.4970471900000000  0.2500000000000000  0.8774370900000000vasp-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     1     4     1 0.000 0.000 0.000