# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/060f0ccc-6b1d-43b3-910d-55ad7f8e42f4/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 Hg2PO3F / Ibam (72) / materials id 561472](https://mdr.nims.go.jp/datasets/6f6e8b8e-d7d2-449c-9c00-2dcbab643527)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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>    <rc><c>  16</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 Hg P O F   1.0     9.3634088999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.2949045199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6911791399999991 Hg P O F  16   8  24   8Direct   0.2032448900000000  0.1018787300000000  0.2793177300000000   0.7967551100000000  0.8981212700000000  0.2793177300000000   0.2032448900000000  0.1018787300000000  0.7206822700000000   0.7967551100000000  0.1018787300000000  0.7793177300000000   0.7967551100000000  0.1018787300000000  0.2206822700000000   0.2032448900000000  0.8981212700000000  0.7793177300000000   0.2032448900000000  0.8981212700000000  0.2206822700000000   0.7967551100000000  0.8981212700000000  0.7206822700000000   0.7032448900000000  0.6018787299999999  0.7793177300000000   0.2967551100000000  0.3981212700000000  0.7793177300000000   0.7032448900000000  0.6018787299999999  0.2206822700000000   0.2967551100000000  0.6018787299999999  0.2793177300000000   0.2967551100000000  0.6018787299999999  0.7206822700000000   0.7032448900000000  0.3981212700000000  0.2793177300000000   0.7032448900000000  0.3981212700000000  0.7206822700000000   0.2967551100000000  0.3981212700000000  0.2206822700000000   0.4521208200000000  0.2423150700000000  0.5000000000000000   0.4521208200000000  0.7576849300000000  0.0000000000000000   0.5478791800000000  0.7576849300000000  0.5000000000000000   0.5478791800000000  0.2423150700000000  0.0000000000000000   0.9521208200000000  0.7423150700000001  0.0000000000000000   0.9521208200000000  0.2576849300000000  0.5000000000000000   0.0478791800000000  0.2576849300000000  0.0000000000000000   0.0478791800000000  0.7423150700000001  0.5000000000000000   0.3625118300000000  0.2382024000000000  0.3521812700000000   0.4393233900000000  0.6660006199999999  0.5000000000000000   0.3625118300000000  0.2382024000000000  0.6478187300000000   0.6374881700000000  0.7617976000000000  0.3521812700000000   0.4393233900000000  0.3339993800000000  0.0000000000000000   0.5606766100000000  0.6660006199999999  0.0000000000000000   0.6374881700000000  0.7617976000000000  0.6478187300000000   0.3625118300000000  0.7617976000000000  0.1478187300000000   0.6374881700000000  0.2382024000000000  0.8521812700000000   0.6374881700000000  0.2382024000000000  0.1478187300000000   0.3625118300000000  0.7617976000000000  0.8521812700000000   0.5606766100000000  0.3339993800000000  0.5000000000000000   0.8625118300000000  0.7382024000000000  0.8521812700000000   0.9393233900000000  0.1660006200000000  0.0000000000000000   0.8625118300000000  0.7382024000000000  0.1478187300000000   0.1374881700000000  0.2617976000000000  0.8521812700000000   0.9393233900000000  0.8339993800000001  0.5000000000000000   0.0606766100000000  0.1660006200000000  0.5000000000000000   0.1374881700000000  0.2617976000000000  0.1478187300000000   0.8625118300000000  0.2617976000000000  0.6478187300000000   0.1374881700000000  0.7382024000000000  0.3521812700000000   0.1374881700000000  0.7382024000000000  0.6478187300000000   0.8625118300000000  0.2617976000000000  0.3521812700000000   0.0606766100000000  0.8339993800000001  0.0000000000000000   0.4630814500000000  0.1307850300000000  0.0000000000000000   0.4630814500000000  0.8692149700000000  0.5000000000000000   0.5369185500000000  0.8692149700000000  0.0000000000000000   0.5369185500000000  0.1307850300000000  0.5000000000000000   0.9630814500000000  0.6307850300000000  0.5000000000000000   0.9630814500000000  0.3692149700000000  0.0000000000000000   0.0369185500000000  0.3692149700000000  0.5000000000000000   0.0369185500000000  0.6307850300000000  0.0000000000000000vasp-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