# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e2fd294c-7e66-4f8b-8f79-915db88e9c97/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 BaNaZr2F11 / I4_1/a (88) / materials id 561234](https://mdr.nims.go.jp/datasets/ce2d0dae-348f-4a54-93a7-4dd84ba245f5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  88</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 Na Zr F   1.0     8.2143427399999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2143427399999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.6320967199999998 Ba Na Zr F   8   8  16  88Direct   0.5000000000000000  0.0000000000000000  0.1622839900000000   0.0000000000000000  0.0000000000000000  0.5877160100000001   0.0000000000000000  0.0000000000000000  0.4122839900000000   0.5000000000000000  0.0000000000000000  0.3377160100000000   0.0000000000000000  0.5000000000000000  0.6622839899999999   0.5000000000000000  0.5000000000000000  0.0877160100000000   0.5000000000000000  0.5000000000000000  0.9122839900000000   0.0000000000000000  0.5000000000000000  0.8377160100000001   0.5000000000000000  0.5000000000000000  0.3847474600000000   0.0000000000000000  0.5000000000000000  0.1347474600000000   0.0000000000000000  0.5000000000000000  0.3652525400000000   0.5000000000000000  0.5000000000000000 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0.0698545900000000  0.9508241600000000   0.3835249100000000  0.6912887100000000  0.9991786100000000   0.5000000000000000  0.0000000000000000  0.0013317400000000   0.6129548200000000  0.8170432700000000  0.9236581300000000   0.1131325700000000  0.8127682500000000  0.6716897500000000   0.6164750900000000  0.3087112900000000  0.9991786100000000   0.1912887100000000  0.6164750900000000  0.7491786100000000   0.1829567300000000  0.6129548200000000  0.0763418700000000   0.3087112900000000  0.3835249100000000  0.0008213900000000   0.2111745200000000  0.9275436900000000  0.0509876900000000   0.2951904200000000  0.0698545900000000  0.7991758400000000   0.9301454100000000  0.7951904200000000  0.0491758400000000   0.5000000000000000  0.5000000000000000  0.7513317400000000   0.0000000000000000  0.0000000000000000  0.7486682600000000   0.3868674300000000  0.1872317500000000  0.0783102500000000   0.0724563100000000  0.2111745200000000  0.9490123100000000   0.8835249100000000  0.6912887100000000  0.7508213900000000   0.9275436900000000  0.7888254800000000  0.9490123100000000   0.0000000000000000  0.5000000000000000  0.9986682600000000   0.6912887100000000  0.6164750900000000  0.0008213900000000   0.6872317500000000  0.6131325700000000  0.8283102500000000   0.7111745199999999  0.9275436900000000  0.6990123100000001   0.8170432700000000  0.3870451800000000  0.0763418700000000   0.8127682500000000  0.3868674300000000  0.9216897500000000   0.4275436900000000  0.7888254800000000  0.8009876900000000   0.8870451800000000  0.1829567300000000  0.8263418700000000   0.0698545900000000  0.2048095800000000  0.0491758400000000vasp-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     1 0.000 0.000 0.000