# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49bdcaa7-5c48-420c-83c5-b060a6945a44/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(TeBr)2 / I2_13 (199) / materials id 27853](https://mdr.nims.go.jp/datasets/f73d9957-7605-4a18-9be2-1a7ecfd77e31)

## 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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>  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 = 303.165200     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 = 303.165200     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 Br Te Hg   1.0     9.5747443899999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5747443899999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5747443899999993 Br Te Hg   8   8  12Direct   0.7615014099999999  0.2615014100000000  0.2384985900000000   0.2384985900000000  0.2384985900000000  0.2384985900000000   0.2384985900000000  0.7615014099999999  0.2615014100000000   0.7615014099999999  0.7384985900000001  0.2615014100000000   0.2615014100000000  0.7615014099999999  0.7384985900000001   0.7384985900000001  0.7384985900000001  0.7384985900000001   0.7384985900000001  0.2615014100000000  0.7615014099999999   0.2615014100000000  0.2384985900000000  0.7615014099999999   0.5277889600000000  0.0277889600000000  0.4722110400000000   0.9722110400000000  0.9722110400000000  0.9722110400000000   0.0277889600000000  0.4722110400000000  0.5277889600000000   0.9722110400000000  0.0277889600000000  0.5277889600000000   0.0277889600000000  0.5277889600000000  0.9722110400000000   0.4722110400000000  0.4722110400000000  0.4722110400000000   0.5277889600000000  0.9722110400000000  0.0277889600000000   0.4722110400000000  0.5277889600000000  0.0277889600000000   0.9357122600000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.5642877399999999   0.7500000000000000  0.4357122600000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.4357122600000000   0.2500000000000000  0.0642877400000000  0.5000000000000000   0.5642877399999999  0.0000000000000000  0.7500000000000000   0.4357122600000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.0642877400000000   0.2500000000000000  0.9357122600000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.9357122600000000   0.7500000000000000  0.5642877399999999  0.0000000000000000   0.0642877400000000  0.5000000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 303.165200     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