# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/afcf971a-bc2a-4174-8507-11b35e786c57/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(SeI)2 / Imma (74) / materials id 29955](https://mdr.nims.go.jp/datasets/3e5a43a6-ee11-4dae-af37-1c9beb8f2884)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 = 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/POSCAR-unitcell Se I Hg   1.0     9.6263788500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   19.6092083700000011    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6244178999999992 Se I Hg  16  16  24Direct   0.7604242999999999  0.3783446200000000  0.5096168900000000   0.2395757000000000  0.1216553800000000  0.5096168900000000   0.2604243000000000  0.1216553800000000  0.9903831100000000   0.7395757000000001  0.3783446200000000  0.9903831100000000   0.7395757000000001  0.1216553800000000  0.9903831100000000   0.2604243000000000  0.3783446200000000  0.9903831100000000   0.2395757000000000  0.3783446200000000  0.5096168900000000   0.7604242999999999  0.1216553800000000  0.5096168900000000   0.2604243000000000  0.8783446200000000  0.0096168900000000   0.7395757000000001  0.6216553800000000  0.0096168900000000   0.7604242999999999  0.6216553800000000  0.4903831100000000   0.2395757000000000  0.8783446200000000  0.4903831100000000   0.2395757000000000  0.6216553800000000  0.4903831100000000   0.7604242999999999  0.8783446200000000  0.4903831100000000   0.7395757000000001  0.8783446200000000  0.0096168900000000   0.2604243000000000  0.6216553800000000  0.0096168900000000   0.5000000000000000  0.5020259899999999  0.2412515300000000   0.5000000000000000  0.9979740100000000  0.2412515300000000   0.0000000000000000  0.9979740100000000  0.2587484700000000   0.0000000000000000  0.5020259899999999  0.2587484700000000   0.5000000000000000  0.2500000000000000  0.2514689400000000   0.0000000000000000  0.2500000000000000  0.2485310600000000   0.5000000000000000  0.2500000000000000  0.7508182000000000   0.0000000000000000  0.2500000000000000  0.7491818000000000   0.0000000000000000  0.0020259900000000  0.7412515300000000   0.0000000000000000  0.4979740100000000  0.7412515300000000   0.5000000000000000  0.4979740100000000  0.7587484700000000   0.5000000000000000  0.0020259900000000  0.7587484700000000   0.0000000000000000  0.7500000000000000  0.7514689400000000   0.5000000000000000  0.7500000000000000  0.7485310600000000   0.0000000000000000  0.7500000000000000  0.2508182000000000   0.5000000000000000  0.7500000000000000  0.2491818000000000   0.7500000000000000  0.4056603300000000  0.2500000000000000   0.2500000000000000  0.0943396700000000  0.2500000000000000   0.7500000000000000  0.0943396700000000  0.2500000000000000   0.2500000000000000  0.4056603300000000  0.2500000000000000   0.7841468000000000  0.2500000000000000  0.4888899200000000   0.2158532000000000  0.2500000000000000  0.4888899200000000   0.2841468000000000  0.2500000000000000  0.0111100800000000   0.7158532000000000  0.2500000000000000  0.0111100800000000   0.0000000000000000  0.1203784100000000  0.9487229900000000   0.0000000000000000  0.3796215900000000  0.9487229900000000   0.5000000000000000  0.3796215900000000  0.5512770100000000   0.5000000000000000  0.1203784100000000  0.5512770100000000   0.2500000000000000  0.9056603300000000  0.7500000000000000   0.7500000000000000  0.5943396700000000  0.7500000000000000   0.2500000000000000  0.5943396700000000  0.7500000000000000   0.7500000000000000  0.9056603300000000  0.7500000000000000   0.2841468000000000  0.7500000000000000  0.9888899200000000   0.7158532000000000  0.7500000000000000  0.9888899200000000   0.7841468000000000  0.7500000000000000  0.5111100800000000   0.2158532000000000  0.7500000000000000  0.5111100800000000   0.5000000000000000  0.6203784100000000  0.4487229900000000   0.5000000000000000  0.8796215900000000  0.4487229900000000   0.0000000000000000  0.8796215900000000  0.0512770100000000   0.0000000000000000  0.6203784100000000  0.0512770100000000vasp-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     1     2 0.000 0.000 0.000