# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c70edd56-ceed-4324-895d-e8d24f70d85b/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 Tl4HgI6 / P4/mnc (128) / materials id 27375](https://mdr.nims.go.jp/datasets/f1e245ed-4262-435b-9d18-28ca3d6bdf08)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 308.168900     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 = 308.168900     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 I Hg Tl   1.0     9.1121458999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1121458999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2420431399999998 I Hg Tl  12   2   8Direct   0.8579507500000000  0.6755713500000000  0.5000000000000000   0.1420492500000000  0.3244286500000000  0.5000000000000000   0.6755713500000000  0.1420492500000000  0.5000000000000000   0.3244286500000000  0.8579507500000000  0.5000000000000000   0.1755713500000000  0.3579507500000000  0.0000000000000000   0.6420492500000000  0.1755713500000000  0.0000000000000000   0.3579507500000000  0.8244286500000000  0.0000000000000000   0.8244286500000000  0.6420492500000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7981503800000000   0.5000000000000000  0.5000000000000000  0.7018496200000000   0.5000000000000000  0.5000000000000000  0.2981503800000000   0.0000000000000000  0.0000000000000000  0.2018496200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8533129000000000  0.3533129000000000  0.7500000000000000   0.6466871000000001  0.8533129000000000  0.7500000000000000   0.3533129000000000  0.1466871000000000  0.7500000000000000   0.1466871000000000  0.6466871000000001  0.7500000000000000   0.1466871000000000  0.6466871000000001  0.2500000000000000   0.3533129000000000  0.1466871000000000  0.2500000000000000   0.6466871000000001  0.8533129000000000  0.2500000000000000   0.8533129000000000  0.3533129000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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