# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d92bacd3-e889-4668-abe1-d7ed3e4a593f/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 Hg3(SeCl)2 / I2_13 (199) / materials id 27851](https://mdr.nims.go.jp/datasets/1c7aa725-fd1b-4a08-ad2b-671e59c69917)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 = 341.213600     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Se Hg   1.0     9.0674289600000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0674289600000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0674289600000009 Cl Se Hg   8   8  12Direct   0.7373872000000000  0.7373872000000000  0.7373872000000000   0.7626128000000000  0.7373872000000000  0.2626128000000000   0.7373872000000000  0.2626128000000000  0.7626128000000000   0.2626128000000000  0.7626128000000000  0.7373872000000000   0.2373872000000000  0.2373872000000000  0.2373872000000000   0.2626128000000000  0.2373872000000000  0.7626128000000000   0.2373872000000000  0.7626128000000000  0.2626128000000000   0.7626128000000000  0.2626128000000000  0.2373872000000000   0.4744634700000000  0.4744634700000000  0.4744634700000000   0.0255365300000000  0.4744634700000000  0.5255365300000000   0.5255365300000000  0.0255365300000000  0.4744634700000000   0.9744634700000000  0.0255365300000000  0.5255365300000000   0.9744634700000000  0.9744634700000000  0.9744634700000000   0.5255365300000000  0.9744634700000000  0.0255365300000000   0.0255365300000000  0.5255365300000000  0.9744634700000000   0.4744634700000000  0.5255365300000000  0.0255365300000000   0.0000000000000000  0.7500000000000000  0.5611891600000001   0.2500000000000000  0.0611891600000000  0.5000000000000000   0.0611891600000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.4388108400000000  0.5000000000000000   0.9388108400000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.9388108400000000   0.5000000000000000  0.2500000000000000  0.0611891600000000   0.7500000000000000  0.5611891600000001  0.0000000000000000   0.5611891600000001  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.9388108400000000  0.0000000000000000   0.4388108400000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.4388108400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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