# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/86e91389-5d28-47c8-948f-be88ab1d9449/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 Ba3Zn5In2O11 / F-43m (216) / materials id 560544](https://mdr.nims.go.jp/datasets/b9533acf-8262-4c74-809a-2d11e2013d18)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  40</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  88</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 Zn In O   1.0    13.3533480999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3533480999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3533480999999998 Ba Zn In O  24  40  16  88Direct   0.0000000000000000  0.2063825600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2936174400000000   0.7936174400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2936174400000000  0.0000000000000000   0.2063825600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7063825600000000   0.0000000000000000  0.7063825600000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7936174400000000   0.7936174400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7936174400000000  0.5000000000000000   0.2063825600000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000 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0.3420905900000000  0.1579094100000000  0.8420905900000000   0.8343437499999999  0.3343437500000000  0.5024980000000000   0.9975020000000000  0.3343437500000000  0.6656562500000001   0.9975020000000000  0.1656562500000000  0.8343437499999999   0.6679902000000000  0.3320098000000000  0.6679902000000000   0.8343437499999999  0.0024980000000000  0.8343437499999999   0.3420905900000000  0.3420905900000000  0.6579094100000000   0.5024980000000000  0.3343437500000000  0.8343437499999999   0.6656562500000001  0.3343437500000000  0.9975020000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6656562500000001  0.4975020000000000  0.8343437499999999   0.8320098000000000  0.1679902000000000  0.6679902000000000   0.8320098000000000  0.3320098000000000  0.8320098000000000   0.6579094100000000  0.1579094100000000  0.1579094100000000   0.8343437499999999  0.1656562500000000  0.9975020000000000   0.8343437499999999  0.4975020000000000  0.6656562500000001   0.0000000000000000  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0.3343437500000000   0.8320098000000000  0.6679902000000000  0.1679902000000000   0.8320098000000000  0.8320098000000000  0.3320098000000000   0.6579094100000000  0.6579094100000000  0.6579094100000000   0.8343437499999999  0.6656562500000001  0.4975020000000000   0.8343437499999999  0.9975020000000000  0.1656562500000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.6656562500000001  0.5024980000000000  0.1656562500000000   0.6656562500000001  0.6656562500000001  0.0024980000000000   0.6679902000000000  0.6679902000000000  0.3320098000000000vasp-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     1     1     1 0.000 0.000 0.000