# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6011e96d-be89-4ab6-996d-ba42893908da/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 Hg3Cl4O / P2_13 (198) / materials id 23333](https://mdr.nims.go.jp/datasets/4074d479-b78c-4eb1-8d37-497e077630be)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  12</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 = 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 O Cl Hg   1.0     9.2183849900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2183849900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2183849900000006 O Cl Hg   4  16  12Direct   0.8253089500000000  0.8253089500000000  0.8253089500000000   0.1746910500000000  0.3253089500000000  0.6746910500000001   0.3253089500000000  0.6746910500000001  0.1746910500000000   0.6746910500000001  0.1746910500000000  0.3253089500000000   0.1918586000000000  0.9772662800000000  0.8325609200000000   0.6918586000000000  0.5227337200000000  0.1674390800000000   0.8081414000000000  0.4772662800000000  0.6674390800000001   0.5227337200000000  0.1674390800000000  0.6918586000000000   0.6674390800000001  0.8081414000000000  0.4772662800000000   0.1674390800000000  0.6918586000000000  0.5227337200000000   0.9772662800000000  0.8325609200000000  0.1918586000000000   0.8325609200000000  0.1918586000000000  0.9772662800000000   0.5711222400000000  0.9288777600000000  0.0711222400000000   0.4288777600000000  0.4288777600000000  0.4288777600000000   0.0711222400000000  0.5711222400000000  0.9288777600000000   0.9288777600000000  0.0711222400000000  0.5711222400000000   0.3081414000000000  0.0227337200000000  0.3325609200000000   0.3325609200000000  0.3081414000000000  0.0227337200000000   0.0227337200000000  0.3325609200000000  0.3081414000000000   0.4772662800000000  0.6674390800000001  0.8081414000000000   0.2695112100000000  0.8212587099999999  0.0135642200000000   0.7695112100000000  0.6787412900000001  0.9864357800000000   0.7304887900000000  0.3212587100000000  0.4864357800000000   0.6787412900000001  0.9864357800000000  0.7695112100000000   0.4864357800000000  0.7304887900000000  0.3212587100000000   0.9864357800000000  0.7695112100000000  0.6787412900000001   0.8212587099999999  0.0135642200000000  0.2695112100000000   0.0135642200000000  0.2695112100000000  0.8212587099999999   0.3212587100000000  0.4864357800000000  0.7304887900000000   0.1787412900000000  0.5135642200000000  0.2304887900000000   0.5135642200000000  0.2304887900000000  0.1787412900000000   0.2304887900000000  0.1787412900000000  0.5135642200000000vasp-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