# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fadff7fc-c78b-478b-bd29-b0cc128e50c4/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 / P2_1/c (14) / materials id 556738](https://mdr.nims.go.jp/datasets/99bd3d61-b8c1-4cf9-a9a2-78994ce586bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  96</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 Zr F   1.0     6.5117554000000002    0.0000000000000000   -0.0080028700000000     0.0000000000000000    9.5376913999999999    0.0000000000000000    -5.5281862300000002    0.0000000000000000    7.2787031899999999 Ba Zr F   4   4  24Direct   0.4124415500000000  0.6814429500000000  0.6373124400000000   0.4124415500000000  0.8185570500000000  0.1373124400000000   0.5875584500000000  0.3185570500000000  0.3626875600000000   0.5875584500000000  0.1814429500000000  0.8626875600000000   0.8789044600000000  0.5352372800000000  0.1349213300000000   0.8789044600000000  0.9647627200000000  0.6349213300000001   0.1210955400000000  0.4647627200000000  0.8650786699999999   0.1210955400000000  0.0352372800000000  0.3650786700000000   0.9285075300000000  0.8945176100000000  0.8605354400000000   0.9850836800000000  0.8771200800000000  0.4715246100000000   0.4542747500000000  0.5323262400000000  0.1166940200000000   0.9285075300000000  0.6054823899999999  0.3605354400000000   0.1644942100000000  0.8454325700000000  0.2889818400000000   0.5457252500000001  0.4676737600000000  0.8833059800000000   0.6797328200000000  0.7824399900000000  0.5278503299999999   0.8355057900000000  0.3454325700000000  0.2110181600000000   0.4542747500000000  0.9676737600000000  0.6166940200000000   0.2718136600000000  0.5375996000000001  0.3232917900000000   0.7281863399999999  0.0375996000000000  0.1767082100000000   0.0149163200000000  0.1228799200000000  0.5284753900000000   0.3202671800000000  0.2824399900000000  0.9721496700000000   0.0149163200000000  0.3771200800000000  0.0284753900000000   0.0714924700000000  0.1054823900000000  0.1394645600000000   0.3202671800000000  0.2175600100000000  0.4721496700000000   0.6797328200000000  0.7175600100000000  0.0278503300000000   0.9850836800000000  0.6228799199999999  0.9715246100000000   0.2718136600000000  0.9624004000000000  0.8232917900000000   0.0714924700000000  0.3945176100000000  0.6394645600000000   0.1644942100000000  0.6545674300000000  0.7889818399999999   0.7281863399999999  0.4624004000000000  0.6767082099999999   0.5457252500000001  0.0323262400000000  0.3833059800000000   0.8355057900000000  0.1545674300000000  0.7110181600000001vasp-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     2     3 0.000 0.000 0.000