# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f774663-a1ed-4424-89f3-83fc7a3cc872/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 BaZrF6 / Cmme (67) / materials id 8232](https://mdr.nims.go.jp/datasets/cbb7eeaf-87d5-47b0-b07b-c0b08584c8cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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>  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 F Zr Ba   1.0    11.4164964199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6098870800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4917543000000002 F Zr Ba  24   4   4Direct   0.3762275300000000  0.0568801600000000  0.7502961600000000   0.1237724700000000  0.9431198400000000  0.7502961600000000   0.1237724700000000  0.0568801600000000  0.2497038400000000   0.3762275300000000  0.9431198400000000  0.2497038400000000   0.1823165200000000  0.2500000000000000  0.8458749000000000   0.8176834800000000  0.2500000000000000  0.8458749000000000   0.3176834800000000  0.2500000000000000  0.1541251000000000   0.6823165200000000  0.2500000000000000  0.1541251000000000   0.1237724700000000  0.5568801600000000  0.7502961600000000   0.3762275300000000  0.4431198400000000  0.7502961600000000   0.3762275300000000  0.5568801600000000  0.2497038400000000   0.1237724700000000  0.4431198400000000  0.2497038400000000   0.8762275300000000  0.5568801600000000  0.7502961600000000   0.6237724700000000  0.4431198400000000  0.7502961600000000   0.6237724700000000  0.5568801600000000  0.2497038400000000   0.8762275300000000  0.4431198400000000  0.2497038400000000   0.6823165200000000  0.7500000000000000  0.8458749000000000   0.3176834800000000  0.7500000000000000  0.8458749000000000   0.8176834800000000  0.7500000000000000  0.1541251000000000   0.1823165200000000  0.7500000000000000  0.1541251000000000   0.6237724700000000  0.0568801600000000  0.7502961600000000   0.8762275300000000  0.9431198400000000  0.7502961600000000   0.8762275300000000  0.0568801600000000  0.2497038400000000   0.6237724700000000  0.9431198400000000  0.2497038400000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.4404140400000000   0.0000000000000000  0.2500000000000000  0.5595859599999999   0.0000000000000000  0.7500000000000000  0.4404140400000000   0.5000000000000000  0.7500000000000000  0.5595859599999999vasp-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     3     4 0.000 0.000 0.000