# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b3893b8d-495f-4af3-8bf9-86b1426f0742/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 SbH3OF6 / I2_13 (199) / materials id 643579](https://mdr.nims.go.jp/datasets/2fb0aa39-03db-4985-b905-84dd23443ec6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</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 Sb H O F   1.0    10.1129939400000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1129939400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1129939400000008 Sb H O F   8  24   8  48Direct   0.7504928300000000  0.2504928300000000  0.2495071700000000   0.2504928300000000  0.2495071700000000  0.7504928300000000   0.2495071700000000  0.7504928300000000  0.2504928300000000   0.2495071700000000  0.2495071700000000  0.2495071700000000   0.2504928300000000  0.7504928300000000  0.7495071700000000   0.7504928300000000  0.7495071700000000  0.2504928300000000   0.7495071700000000  0.2504928300000000  0.7504928300000000   0.7495071700000000  0.7495071700000000  0.7495071700000000   0.5554907800000000  0.9543946000000000  0.4160858000000000   0.0839142000000000  0.5554907800000000  0.0456054000000000   0.4543946000000000  0.0839142000000000  0.4445092200000000   0.5554907800000000  0.0456054000000000  0.0839142000000000   0.0839142000000000  0.4445092200000000  0.4543946000000000   0.9543946000000000  0.4160858000000000  0.5554907800000000   0.4445092200000000  0.4543946000000000  0.0839142000000000   0.4160858000000000  0.5554907800000000  0.9543946000000000   0.0456054000000000  0.0839142000000000  0.5554907800000000   0.9445092200000000  0.0456054000000000  0.9160858000000001   0.9160858000000001  0.9445092200000000  0.0456054000000000   0.0456054000000000  0.9160858000000001  0.9445092200000000   0.0554907800000000  0.4543946000000000  0.9160858000000001   0.5839141999999999  0.0554907800000000  0.5456054000000000   0.9543946000000000  0.5839141999999999  0.9445092200000000   0.0554907800000000  0.5456054000000000  0.5839141999999999   0.5839141999999999  0.9445092200000000  0.9543946000000000   0.4543946000000000  0.9160858000000001  0.0554907800000000   0.9445092200000000  0.9543946000000000  0.5839141999999999   0.9160858000000001  0.0554907800000000  0.4543946000000000   0.5456054000000000  0.5839141999999999  0.0554907800000000   0.4445092200000000  0.5456054000000000  0.4160858000000000   0.4160858000000000  0.4445092200000000  0.5456054000000000   0.5456054000000000  0.4160858000000000  0.4445092200000000   0.0159608200000000  0.5159608200000000  0.9840391800000000   0.5159608200000000  0.9840391800000000  0.0159608200000000   0.9840391800000000  0.0159608200000000  0.5159608200000000   0.4840391800000000  0.4840391800000000  0.4840391800000000   0.5159608200000000  0.0159608200000000  0.4840391800000000   0.0159608200000000  0.4840391800000000  0.5159608200000000   0.4840391800000000  0.5159608200000000  0.0159608200000000   0.9840391800000000  0.9840391800000000  0.9840391800000000   0.8914055600000000  0.3521225400000000  0.3169318100000000   0.1830681900000000  0.8914055600000000  0.6478774600000000   0.3521225400000000  0.6830681900000000  0.6085944400000001   0.8914055600000000  0.6478774600000000  0.1830681900000000   0.6830681900000000  0.6085944400000001  0.3521225400000000   0.3521225400000000  0.3169318100000000  0.8914055600000000   0.6085944400000001  0.3521225400000000  0.6830681900000000   0.3169318100000000  0.8914055600000000  0.3521225400000000   0.6478774600000000  0.1830681900000000  0.8914055600000000   0.1085944400000000  0.1478774600000000  0.3169318100000000   0.3169318100000000  0.1085944400000000  0.1478774600000000   0.1478774600000000  0.3169318100000000  0.1085944400000000   0.6045885900000000  0.1383597100000000  0.1965826700000000   0.3034173300000000  0.6045885900000000  0.8616402900000000   0.1383597100000000  0.8034173300000000  0.8954114100000000   0.6045885900000000  0.8616402900000000  0.3034173300000000   0.8034173300000000  0.8954114100000000  0.1383597100000000   0.1383597100000000  0.1965826700000000  0.6045885900000000   0.8954114100000000  0.1383597100000000  0.8034173300000000   0.1965826700000000  0.6045885900000000  0.1383597100000000   0.8616402900000000  0.3034173300000000  0.6045885900000000   0.3954114100000000  0.3616402900000000  0.1965826700000000   0.1965826700000000  0.3954114100000000  0.3616402900000000   0.3616402900000000  0.1965826700000000  0.3954114100000000   0.3914055600000000  0.8521225400000000  0.8169318100000000   0.6830681900000000  0.3914055600000000  0.1478774600000000   0.8521225400000000  0.1830681900000000  0.1085944400000000   0.3914055600000000  0.1478774600000000  0.6830681900000000   0.1830681900000000  0.1085944400000000  0.8521225400000000   0.8521225400000000  0.8169318100000000  0.3914055600000000   0.1085944400000000  0.8521225400000000  0.1830681900000000   0.8169318100000000  0.3914055600000000  0.8521225400000000   0.1478774600000000  0.6830681900000000  0.3914055600000000   0.6085944400000001  0.6478774600000000  0.8169318100000000   0.8169318100000000  0.6085944400000001  0.6478774600000000   0.6478774600000000  0.8169318100000000  0.6085944400000001   0.1045885900000000  0.6383597100000000  0.6965826700000000   0.8034173300000000  0.1045885900000000  0.3616402900000000   0.6383597100000000  0.3034173300000000  0.3954114100000000   0.1045885900000000  0.3616402900000000  0.8034173300000000   0.3034173300000000  0.3954114100000000  0.6383597100000000   0.6383597100000000  0.6965826700000000  0.1045885900000000   0.3954114100000000  0.6383597100000000  0.3034173300000000   0.6965826700000000  0.1045885900000000  0.6383597100000000   0.3616402900000000  0.8034173300000000  0.1045885900000000   0.8954114100000000  0.8616402900000000  0.6965826700000000   0.6965826700000000  0.8954114100000000  0.8616402900000000   0.8616402900000000  0.6965826700000000  0.8954114100000000vasp-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     2 0.000 0.000 0.000