# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a8c04a72-ed57-4fb6-9473-5ad935c1e731/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 Ba2Zr6BCl17 / I4/m (87) / materials id 568105](https://mdr.nims.go.jp/datasets/d1792a34-a994-45e8-997d-fe4a0c2bf6ea)

## 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>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   4</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  68</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 B Cl   1.0    11.4878924999999992    0.0000000100000000    0.0000000000000000    -0.0000000100000000   11.4878924999999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8705480199999993 Ba Zr B Cl   4  12   2  34Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2338012700000000   0.0000000000000000  0.0000000000000000  0.7661987299999999   0.1874121200000000  0.0662175600000000  0.0000000000000000   0.4337824400000000  0.6874121200000001  0.5000000000000000   0.3125878800000000  0.4337824400000000  0.5000000000000000   0.0662175600000000  0.8125878800000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7338012700000001   0.5000000000000000  0.5000000000000000  0.2661987300000000   0.6874121200000001  0.5662175600000000  0.5000000000000000   0.9337824400000000  0.1874121200000000  0.0000000000000000   0.8125878800000000  0.9337824400000000  0.0000000000000000   0.5662175600000000  0.3125878800000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3663030100000000  0.2192838900000000  0.5000000000000000   0.7807161100000000  0.3663030100000000  0.5000000000000000   0.1336408000000000  0.5921739600000000  0.0000000000000000   0.2908117500000000  0.4278888700000000  0.2451581000000000   0.3663592000000000  0.9078260400000000  0.5000000000000000   0.2091882500000000  0.0721111300000000  0.2548419000000000   0.5721111300000000  0.2908117500000000  0.2451581000000000   0.4078260400000000  0.1336408000000000  0.0000000000000000   0.0921739600000000  0.3663592000000000  0.5000000000000000   0.1336969900000000  0.2807161100000000  0.0000000000000000   0.5721111300000000  0.2908117500000000  0.7548419000000000   0.2091882500000000  0.0721111300000000  0.7451581000000000   0.7192838900000000  0.1336969900000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.9278888700000000  0.2091882500000000  0.2548419000000000   0.2908117500000000  0.4278888700000000  0.7548419000000000   0.9278888700000000  0.2091882500000000  0.7451581000000000   0.8663030100000000  0.7192838900000000  0.0000000000000000   0.2807161100000000  0.8663030100000000  0.0000000000000000   0.6336408000000000  0.0921739600000000  0.5000000000000000   0.7908117500000000  0.9278888700000000  0.7451581000000000   0.8663592000000000  0.4078260400000000  0.0000000000000000   0.7091882500000000  0.5721111300000000  0.7548419000000000   0.0721111300000000  0.7908117500000000  0.7451581000000000   0.9078260400000000  0.6336408000000000  0.5000000000000000   0.5921739600000000  0.8663592000000000  0.0000000000000000   0.6336969900000000  0.7807161100000000  0.5000000000000000   0.0721111300000000  0.7908117500000000  0.2548419000000000   0.7091882500000000  0.5721111300000000  0.2451581000000000   0.2192838900000000  0.6336969900000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.4278888700000000  0.7091882500000000  0.7548419000000000   0.7908117500000000  0.9278888700000000  0.2548419000000000   0.4278888700000000  0.7091882500000000  0.2451581000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     2 0.000 0.000 0.000