# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2975e44c-390e-463d-9d11-030c6b4bb05e/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(TeCl)2 / I2_13 (199) / materials id 27852](https://mdr.nims.go.jp/datasets/b99dc6f8-3c9c-45a6-95fd-3769599d1512)

## 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>  12</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Hg Te Cl   1.0     9.3418269499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3418269499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3418269499999997 Hg Te Cl  12   8   8Direct   0.0000000000000000  0.7500000000000000  0.1804049100000000   0.7500000000000000  0.8195950900000000  0.5000000000000000   0.6804049100000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.1804049100000000  0.0000000000000000   0.3195950900000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.3195950900000000   0.5000000000000000  0.2500000000000000  0.6804049100000000   0.2500000000000000  0.3195950900000000  0.0000000000000000   0.1804049100000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.6804049100000000  0.5000000000000000   0.8195950900000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.8195950900000000   0.7834828300000000  0.2165171700000000  0.7165171699999999   0.7834828300000000  0.7834828300000000  0.7834828300000000   0.2165171700000000  0.7165171699999999  0.7834828300000000   0.7165171699999999  0.7834828300000000  0.2165171700000000   0.2834828300000000  0.7165171699999999  0.2165171700000000   0.2834828300000000  0.2834828300000000  0.2834828300000000   0.7165171699999999  0.2165171700000000  0.2834828300000000   0.2165171700000000  0.2834828300000000  0.7165171699999999   0.5140268800000001  0.4859731200000000  0.9859731200000000   0.5140268800000001  0.5140268800000001  0.5140268800000001   0.9859731200000000  0.4859731200000000  0.0140268800000000   0.9859731200000000  0.5140268800000001  0.4859731200000000   0.0140268800000000  0.9859731200000000  0.4859731200000000   0.0140268800000000  0.0140268800000000  0.0140268800000000   0.4859731200000000  0.9859731200000000  0.5140268800000001   0.4859731200000000  0.0140268800000000  0.9859731200000000vasp-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