# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e3e6db1-0f8a-4c00-b5ea-8709e7bf00ed/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 Hg3TeO6 / Ia-3 (206) / materials id 3538](https://mdr.nims.go.jp/datasets/1928c893-690e-446d-996c-cee6ea023f48)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</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 Te Hg   1.0    13.5145354900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5145354900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5145354900000001 O Te Hg  96  16  48Direct   0.6050675100000000  0.2447751100000000  0.2436936500000000   0.3949324900000000  0.7447751100000000  0.2563063500000000   0.6050675100000000  0.7552248900000000  0.2563063500000000   0.2552248900000000  0.2436936500000000  0.3949324900000000   0.2436936500000000  0.3949324900000000  0.2552248900000000   0.2436936500000000  0.6050675100000000  0.2447751100000000   0.7447751100000000  0.2563063500000000  0.3949324900000000   0.2563063500000000  0.6050675100000000  0.7552248900000000   0.2447751100000000  0.2436936500000000  0.6050675100000000   0.2563063500000000  0.3949324900000000  0.7447751100000000   0.7552248900000000  0.2563063500000000  0.6050675100000000   0.3949324900000000  0.2552248900000000  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0.7936798100000000   0.7063201900000000  0.5417223200000000  0.8747831900000000vasp-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     1     1     1 0.000 0.000 0.000