# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6a8fa40-fc12-460f-9485-da1fcc9e0236/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 Ba8Zr3(SbO6)4 / I4/mmm (139) / materials id 667372](https://mdr.nims.go.jp/datasets/90985697-e8d9-4a32-adae-17194137a401)

## 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>   6</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Sb O   1.0     8.2672965400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2672965400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.6498709500000004 Ba Zr Sb O  16   6   8  48Direct   0.7337796800000000  0.7337796800000000  0.6182602600000000   0.2662203200000000  0.7337796800000000  0.6182602600000000   0.2337796800000000  0.7662203200000000  0.8817397400000000   0.7662203200000000  0.7662203200000000  0.8817397400000000   0.2662203200000000  0.2662203200000000  0.6182602600000000   0.7662203200000000  0.2337796800000000  0.8817397400000000   0.2337796800000000  0.2337796800000000  0.8817397400000000   0.7337796800000000  0.2662203200000000  0.6182602600000000   0.2337796800000000  0.2337796800000000  0.1182602600000000   0.7662203200000000  0.2337796800000000  0.1182602600000000   0.7337796800000000  0.2662203200000000  0.3817397400000000   0.2662203200000000  0.2662203200000000 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0.0000000000000000  0.5000000000000000  0.3758386500000000vasp-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