# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ba01fbb-b5e4-4e8d-ad0c-f9eb2c672aa2/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 BaSb2Xe5F22 / Fmmm (69) / materials id 556539](https://mdr.nims.go.jp/datasets/b7242af6-e198-4917-82cc-e2066545818a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  20</c><c>Xe</c><c>    131.29400000</c><c>      8.00000000</c><c>  PAW_PBE Xe 07Sep2000                  </c></rc>    <rc><c>  88</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 Sb Xe F   1.0    12.1371997999999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8631851099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9063101000000007 Ba Sb Xe F   4   8  20  88Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000 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0.6827037100000000  0.9025957000000000  0.8266824699999999   0.1222951900000000  0.0000000000000000  0.8310440000000000   0.3147927000000000  0.8874098200000000  0.5000000000000000   0.6827037100000000  0.0974043000000000  0.8266824699999999   0.5000000000000000  0.3209374600000000  0.8804960800000000   0.3172962900000000  0.0974043000000000  0.8266824699999999   0.1852073000000000  0.1125901800000000  0.0000000000000000   0.0000000000000000  0.3209374600000000  0.6195039200000000   0.6852073000000001  0.8874098200000000  0.5000000000000000   0.5000000000000000  0.6790625400000000  0.8804960800000000   0.1827037100000000  0.0974043000000000  0.6733175300000001   0.3777048100000000  0.0000000000000000  0.6689560000000000   0.0000000000000000  0.6790625400000000  0.6195039200000000   0.0000000000000000  0.8516704400000000  0.5000000000000000   0.3172962900000000  0.9025957000000000  0.8266824699999999   0.5000000000000000  0.1483295600000000  0.0000000000000000   0.1827037100000000  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0.1733175300000000   0.3777048100000000  0.5000000000000000  0.1689560000000000   0.0000000000000000  0.1790625400000000  0.1195039200000000   0.0000000000000000  0.3516704400000000  0.0000000000000000   0.3172962900000000  0.4025957000000000  0.3266824700000000   0.5000000000000000  0.6483295600000001  0.5000000000000000   0.1827037100000000  0.4025957000000000  0.1733175300000000   0.6222951900000000  0.5000000000000000  0.1689560000000000   0.8147927000000000  0.6125901800000000  0.5000000000000000   0.8172962900000000  0.5974043000000000  0.1733175300000000   0.8777048100000000  0.5000000000000000  0.3310440000000000vasp-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     1     1 0.000 0.000 0.000