# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d7da30d-ee13-4301-b2a3-1353c36c61bf/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 ZrHg3(SeBr3)2 / P2_1/c (14) / materials id 569970](https://mdr.nims.go.jp/datasets/7f1ff536-3a95-402a-9875-0a67d2127727)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  24</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 Zr Hg Se Br   1.0     6.8617616000000003    0.0000000000000000   -0.0006397800000000     0.0000000000000000    7.6361885999999997    0.0000000000000000    -0.4638000700000000    0.0000000000000000   13.5374007800000005 Zr Hg Se Br   2   6   4  12Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.4926553500000000  0.7974047700000000  0.7380829900000000   0.5073446500000001  0.2025952300000000  0.2619170100000000   0.4926553500000000  0.7025952300000000  0.2380829900000000   0.5073446500000001  0.2974047700000000  0.7619170100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3269522600000000  0.4609620000000000  0.3312427300000000   0.3269522600000000  0.0390380000000000  0.8312427300000000   0.6730477400000000  0.5390380000000000  0.6687572700000000   0.6730477400000000  0.9609620000000000  0.1687572700000000   0.1369251200000000  0.7973601400000000  0.0672337800000000   0.1521300200000000  0.9504083000000000  0.3277651500000000   0.1521300200000000  0.5495917000000000  0.8277651500000001   0.8630748800000000  0.2973601400000000  0.4327662200000000   0.1369251200000000  0.7026398600000000  0.5672337800000000   0.6763139600000000  0.8485289000000000  0.4381519500000000   0.8478699800000000  0.4504083000000000  0.1722348500000000   0.3236860400000000  0.1514711000000000  0.5618480500000000   0.8630748800000000  0.2026398600000000  0.9327662200000000   0.3236860400000000  0.3485289000000000  0.0618480500000000   0.8478699800000000  0.0495917000000000  0.6722348499999999   0.6763139600000000  0.6514711000000000  0.9381519500000000vasp-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     3     3     1 0.000 0.000 0.000