# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3bdb61f6-a21c-4d0c-a4d7-86abb312b788/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 XeIF7 / I4/m (87) / materials id 27782](https://mdr.nims.go.jp/datasets/8c8464f1-6a53-4fe5-a1d2-80235737b138)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Xe</c><c>    131.29400000</c><c>      8.00000000</c><c>  PAW_PBE Xe 07Sep2000                  </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 F I Xe   1.0     7.6329760699999998    0.0000001300000000    0.0000000000000000    -0.0000001300000000    7.6329760699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9175526000000005 F I Xe  28   4   4Direct   0.5917837800000000  0.7437752300000000  0.0000000000000000   0.7437752300000000  0.4082162200000000  0.0000000000000000   0.2562247700000000  0.5917837800000000  0.0000000000000000   0.4082162200000000  0.2562247700000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.3755734600000000   0.0000000000000000  0.0000000000000000  0.1244265400000000   0.7390589300000000  0.5632831899999999  0.2342260900000000   0.5632831899999999  0.2609410700000000  0.2342260900000000   0.4367168100000000  0.7390589300000000  0.2342260900000000   0.2609410700000000  0.4367168100000000  0.2342260900000000   0.7609410700000000  0.9367168100000000  0.2657739100000000   0.9367168100000000  0.2390589300000000  0.2657739100000000   0.0632831900000000  0.7609410700000000  0.2657739100000000   0.2390589300000000  0.0632831900000000  0.2657739100000000   0.0917837800000000  0.2437752300000000  0.5000000000000000   0.2437752300000000  0.9082162200000000  0.5000000000000000   0.7562247700000000  0.0917837800000000  0.5000000000000000   0.9082162200000000  0.7562247700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8755734600000000   0.5000000000000000  0.5000000000000000  0.6244265400000000   0.2390589300000000  0.0632831900000000  0.7342260899999999   0.0632831900000000  0.7609410700000000  0.7342260899999999   0.9367168100000000  0.2390589300000000  0.7342260899999999   0.7609410700000000  0.9367168100000000  0.7342260899999999   0.2609410700000000  0.4367168100000000  0.7657739100000001   0.4367168100000000  0.7390589300000000  0.7657739100000001   0.5632831899999999  0.2609410700000000  0.7657739100000001   0.7390589300000000  0.5632831899999999  0.7657739100000001   0.0000000000000000  0.0000000000000000  0.2950232700000000   0.5000000000000000  0.5000000000000000  0.2049767300000000   0.5000000000000000  0.5000000000000000  0.7950232699999999   0.0000000000000000  0.0000000000000000  0.7049767300000001   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3     3     2 0.000 0.000 0.000