# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5fd3b49-eae7-412d-a54f-3233cf3284c8/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 HgI2 / I4_1/amd (141) / materials id 567471](https://mdr.nims.go.jp/datasets/9e3140cf-49ad-4739-8203-08ea91ab2f54)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 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>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 Hg I   1.0     8.8855521199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8855521199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.1712503400000003 Hg I  16  32Direct   0.0000000000000000  0.7535721600000000  0.9358289200000000   0.2535721600000000  0.0000000000000000  0.6858289200000001   0.0000000000000000  0.2464278400000000  0.9358289200000000   0.5000000000000000  0.7535721600000000  0.8141710799999999   0.2464278400000000  0.0000000000000000  0.0641710800000000   0.7464278400000000  0.0000000000000000  0.6858289200000001   0.5000000000000000  0.2464278400000000  0.8141710799999999   0.7535721600000000  0.0000000000000000  0.0641710800000000   0.5000000000000000  0.2535721600000000  0.4358289200000000   0.7535721600000000  0.5000000000000000  0.1858289200000000   0.5000000000000000  0.7464278400000000  0.4358289200000000   0.0000000000000000  0.2535721600000000  0.3141710800000000   0.7464278400000000  0.5000000000000000  0.5641710799999999   0.2464278400000000  0.5000000000000000  0.1858289200000000   0.0000000000000000  0.7464278400000000  0.3141710800000000   0.2535721600000000  0.5000000000000000  0.5641710799999999   0.0000000000000000  0.5000000000000000  0.8649643700000000   0.0000000000000000  0.0000000000000000  0.8639657300000000   0.7629063899999999  0.7370936100000001  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.8860342700000000   0.2370936100000000  0.7370936100000001  0.7500000000000000   0.2629063900000000  0.7370936100000001  0.0000000000000000   0.7629063899999999  0.2629063900000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.1149643700000000   0.7370936100000001  0.2629063900000000  0.0000000000000000   0.7370936100000001  0.7370936100000001  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.6350356300000000   0.5000000000000000  0.5000000000000000  0.6360342700000000   0.2629063900000000  0.2629063900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.8850356300000000   0.0000000000000000  0.5000000000000000  0.1139657300000000   0.2370936100000000  0.2629063900000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.3649643700000000   0.5000000000000000  0.5000000000000000  0.3639657300000000   0.2629063900000000  0.2370936100000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.3860342700000000   0.7370936100000001  0.2370936100000000  0.2500000000000000   0.7629063899999999  0.2370936100000000  0.5000000000000000   0.2629063900000000  0.7629063899999999  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.6149643700000000   0.2370936100000000  0.7629063899999999  0.5000000000000000   0.2370936100000000  0.2370936100000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.1350356300000000   0.0000000000000000  0.0000000000000000  0.1360342700000000   0.7629063899999999  0.7629063899999999  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3850356300000000   0.5000000000000000  0.0000000000000000  0.6139657300000000   0.7370936100000001  0.7629063899999999  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     1 0.000 0.000 0.000