# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4c3f871-5631-4f73-bb77-3af980276e6f/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 BaZr2F10 / C2/c (15) / materials id 505400](https://mdr.nims.go.jp/datasets/9feaf104-5728-4cf5-b870-9acedb6cea23)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  80</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     6.0762667300000004    0.0000000000000000   -0.0044433700000000     0.0000000000000000   15.6541952700000007    0.0000000000000000    -2.4977833199999999    0.0000000000000000    8.3898162299999992 Ba Zr F   4   8  40Direct   0.5000000000000000  0.0692583600000000  0.7500000000000000   0.5000000000000000  0.9307416400000000  0.2500000000000000   0.0000000000000000  0.5692583600000001  0.7500000000000000   0.0000000000000000  0.4307416400000000  0.2500000000000000   0.8123782400000000  0.8448154000000000  0.9035408500000000   0.1876217600000000  0.8448154000000000  0.5964591500000000   0.1876217600000000  0.1551846000000000  0.0964591500000000   0.8123782400000000  0.1551846000000000  0.4035408500000000   0.3123782400000000  0.3448154000000000  0.9035408500000000   0.6876217600000001  0.3448154000000000  0.5964591500000000   0.6876217600000001  0.6551846000000000  0.0964591500000000   0.3123782400000000  0.6551846000000000  0.4035408500000000   0.6495437900000001  0.2075191900000000  0.5714236600000000   0.3504562100000000  0.2075191900000000  0.9285763400000000   0.3504562100000000  0.7924808100000000  0.4285763400000000   0.6495437900000001  0.7924808100000000  0.0714236600000000   0.5000000000000000  0.8000038300000000  0.7500000000000000   0.5000000000000000  0.1999961700000000  0.2500000000000000   0.0000000000000000  0.8001301400000000  0.7500000000000000   0.0000000000000000  0.1998698600000000  0.2500000000000000   0.8887545200000000  0.1381332400000000  0.9359136200000000   0.1112454800000000  0.1381332400000000  0.5640863800000000   0.1112454800000000  0.8618667600000001  0.0640863800000000   0.8887545200000000  0.8618667600000001  0.4359136200000000   0.6891845800000000  0.0563601100000000  0.5010178100000000   0.3108154200000000  0.0563601100000000  0.9989821900000000   0.3108154200000000  0.9436398900000000  0.4989821900000000   0.6891845800000000  0.9436398900000000  0.0010178100000000   0.7609614400000000  0.9340397400000000  0.7364723100000000   0.2390385600000000  0.9340397400000000  0.7635276900000000   0.2390385600000000  0.0659602600000000  0.2635276900000000   0.7609614400000000  0.0659602600000000  0.2364723100000000   0.1495437900000000  0.7075191900000000  0.5714236600000000   0.8504562099999999  0.7075191900000000  0.9285763400000000   0.8504562099999999  0.2924808100000000  0.4285763400000000   0.1495437900000000  0.2924808100000000  0.0714236600000000   0.0000000000000000  0.3000038300000000  0.7500000000000000   0.0000000000000000  0.6999961699999999  0.2500000000000000   0.5000000000000000  0.3001301400000000  0.7500000000000000   0.5000000000000000  0.6998698600000000  0.2500000000000000   0.3887545200000000  0.6381332399999999  0.9359136200000000   0.6112454800000000  0.6381332399999999  0.5640863800000000   0.6112454800000000  0.3618667600000000  0.0640863800000000   0.3887545200000000  0.3618667600000000  0.4359136200000000   0.1891845800000000  0.5563601100000000  0.5010178100000000   0.8108154200000000  0.5563601100000000  0.9989821900000000   0.8108154200000000  0.4436398900000000  0.4989821900000000   0.1891845800000000  0.4436398900000000  0.0010178100000000   0.2609614400000000  0.4340397400000000  0.7364723100000000   0.7390385600000000  0.4340397400000000  0.7635276900000000   0.7390385600000000  0.5659602600000000  0.2635276900000000   0.2609614400000000  0.5659602600000000  0.2364723100000000vasp-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     3     1     2 0.000 0.000 0.000