# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/38ca50ce-1331-488f-bca2-cb3fc346a13b/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 HgPSe3 / C2/c (15) / materials id 7293](https://mdr.nims.go.jp/datasets/fd9e2d0c-e4a3-4b15-8df3-6c24c1e5155e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 P Se Hg   1.0     6.4692301700000003    0.0000000000000000   -0.0118069600000000     0.0000000000000000   11.3567259899999993    0.0000000000000000    -2.0532344000000000    0.0000000000000000   13.5297923800000000 P Se Hg   8  24   8Direct   0.2970931000000000  0.2319912600000000  0.0829906100000000   0.7029069000000000  0.2319912600000000  0.4170093900000000   0.2029069000000000  0.2680087400000000  0.9170093900000000   0.7970931000000000  0.2680087400000000  0.5829906100000000   0.7970931000000000  0.7319912600000000  0.0829906100000000   0.2029069000000000  0.7319912600000000  0.4170093900000000   0.7029069000000000  0.7680087400000000  0.9170093900000000   0.2970931000000000  0.7680087400000000  0.5829906100000000   0.1361259500000000  0.3093217000000000  0.6102711400000000   0.8638740499999999  0.3093217000000000  0.8897288600000000   0.3638740500000000  0.1906783000000000  0.3897288600000000   0.6361259500000001  0.1906783000000000  0.1102711400000000   0.6099939000000000  0.4198040900000000  0.6216026600000000   0.3900061000000000  0.4198040900000000  0.8783973400000000   0.8900061000000000  0.0801959100000000  0.3783973400000000   0.1099939000000000  0.0801959100000000  0.1216026600000000   0.2725219800000000  0.1073559300000000  0.8401448800000000   0.7274780199999999  0.1073559300000000  0.6598551200000000   0.2274780200000000  0.3926440700000000  0.1598551200000000   0.7725219800000001  0.3926440700000000  0.3401448800000000   0.6361259500000001  0.8093217000000000  0.6102711400000000   0.3638740500000000  0.8093217000000000  0.8897288600000000   0.8638740499999999  0.6906783000000001  0.3897288600000000   0.1361259500000000  0.6906783000000001  0.1102711400000000   0.1099939000000000  0.9198040900000000  0.6216026600000000   0.8900061000000000  0.9198040900000000  0.8783973400000000   0.3900061000000000  0.5801959100000000  0.3783973400000000   0.6099939000000000  0.5801959100000000  0.1216026600000000   0.7725219800000001  0.6073559300000000  0.8401448800000000   0.2274780200000000  0.6073559300000000  0.6598551200000000   0.7274780199999999  0.8926440700000000  0.1598551200000000   0.2725219800000000  0.8926440700000000  0.3401448800000000   0.1733627500000000  0.4009599700000000  0.4262665300000000   0.8266372500000000  0.4009599700000000  0.0737334700000000   0.3266372500000000  0.0990400300000000  0.5737334700000001   0.6733627500000000  0.0990400300000000  0.9262665300000000   0.6733627500000000  0.9009599699999999  0.4262665300000000   0.3266372500000000  0.9009599699999999  0.0737334700000000   0.8266372500000000  0.5990400300000001  0.5737334700000001   0.1733627500000000  0.5990400300000001  0.9262665300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     1 0.000 0.000 0.000