# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e4fc183-3f79-468f-9758-bbea1dc0ce4d/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/acd (142) / materials id 583213](https://mdr.nims.go.jp/datasets/c611e3a9-2350-4bfe-8555-86a394c11ffc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  64</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    12.3519793199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3519793199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.9127120399999988 Hg I  32  64Direct   0.8741296199999999  0.1266158500000000  0.0626844500000000   0.1266158500000000  0.3741296200000000  0.8126844500000000   0.8733841500000000  0.8741296199999999  0.9373155500000000   0.3733841500000000  0.6258703800000001  0.9373155500000000   0.6258703800000001  0.8733841500000000  0.6873155500000000   0.3733841500000000  0.8741296199999999  0.8126844500000000   0.3741296200000000  0.1266158500000000  0.6873155500000000   0.6266158500000000  0.1258703800000000  0.8126844500000000   0.1258703800000000  0.8733841500000000  0.0626844500000000   0.3741296200000000  0.3733841500000000  0.0626844500000000   0.8733841500000000  0.6258703800000001  0.8126844500000000   0.6258703800000001  0.6266158500000000  0.0626844500000000   0.1258703800000000  0.6266158500000000  0.6873155500000000   0.6266158500000000  0.3741296200000000  0.9373155500000000   0.8741296199999999  0.3733841500000000  0.6873155500000000   0.1266158500000000  0.1258703800000000  0.9373155500000000   0.3741296200000000  0.6266158500000000  0.5626844500000000   0.6266158500000000  0.8741296199999999  0.3126844500000000   0.3733841500000000  0.3741296200000000  0.4373155500000000   0.8733841500000000  0.1258703800000000  0.4373155500000000   0.1258703800000000  0.3733841500000000  0.1873155500000000   0.8733841500000000  0.3741296200000000  0.3126844500000000   0.8741296199999999  0.6266158500000000  0.1873155500000000   0.1266158500000000  0.6258703800000001  0.3126844500000000   0.6258703800000001  0.3733841500000000  0.5626844500000000   0.8741296199999999  0.8733841500000000  0.5626844500000000   0.3733841500000000  0.1258703800000000  0.3126844500000000   0.1258703800000000  0.1266158500000000  0.5626844500000000   0.6258703800000001  0.1266158500000000  0.1873155500000000   0.1266158500000000  0.8741296199999999  0.4373155500000000   0.3741296200000000  0.8733841500000000  0.1873155500000000   0.6266158500000000  0.6258703800000001  0.4373155500000000   0.2701692800000000  0.2500000000000000  0.8750000000000000   0.7500000000000000  0.7298307200000000  0.6250000000000000   0.5007634999999999  0.2667215100000000  0.7504144300000000   0.0000000000000000  0.0000000000000000  0.8675153600000001   0.7701692800000000  0.2500000000000000  0.8750000000000000   0.2500000000000000  0.2701692800000000  0.6250000000000000   0.0007635000000000  0.2332784900000000  0.7504144300000000   0.0007635000000000  0.2667215100000000  0.9995855700000000   0.0000000000000000  0.5000000000000000  0.8824846400000000   0.5007634999999999  0.2332784900000000  0.9995855700000000   0.7332784900000000  0.4992365000000000  0.7495855700000000   0.5000000000000000  0.0000000000000000  0.8824846400000000   0.2298307200000000  0.7500000000000000  0.8750000000000000   0.2500000000000000  0.7298307200000000  0.1250000000000000   0.4992365000000000  0.7332784900000000  0.7504144300000000   0.2332784900000000  0.0007635000000000  0.7495855700000000   0.0000000000000000  0.5000000000000000  0.1175153600000000   0.9992365000000000  0.7332784900000000  0.9995855700000000   0.7298307200000000  0.7500000000000000  0.8750000000000000   0.4992365000000000  0.7667215100000000  0.9995855700000000   0.2667215100000000  0.5007634999999999  0.7495855700000000   0.5000000000000000  0.0000000000000000  0.1175153600000000   0.7332784900000000  0.0007635000000000  0.0004144300000000   0.5000000000000000  0.5000000000000000  0.6324846399999999   0.7667215100000000  0.5007634999999999  0.0004144300000000   0.7667215100000000  0.9992365000000000  0.7495855700000000   0.5000000000000000  0.5000000000000000  0.8675153600000001   0.2332784900000000  0.4992365000000000  0.0004144300000000   0.2667215100000000  0.9992365000000000  0.0004144300000000   0.7500000000000000  0.2701692800000000  0.1250000000000000   0.0000000000000000  0.0000000000000000  0.6324846399999999   0.9992365000000000  0.7667215100000000  0.7504144300000000   0.7701692800000000  0.7500000000000000  0.3750000000000000   0.2500000000000000  0.2298307200000000  0.1250000000000000   0.0007635000000000  0.7667215100000000  0.2504144300000000   0.5000000000000000  0.5000000000000000  0.3675153600000000   0.2701692800000000  0.7500000000000000  0.3750000000000000   0.7500000000000000  0.7701692800000000  0.1250000000000000   0.5007634999999999  0.7332784900000000  0.2504144300000000   0.5007634999999999  0.7667215100000000  0.4995855700000000   0.5000000000000000  0.0000000000000000  0.3824846400000000   0.0007635000000000  0.7332784900000000  0.4995855700000000   0.2332784900000000  0.9992365000000000  0.2495855700000000   0.0000000000000000  0.5000000000000000  0.3824846400000000   0.7298307200000000  0.2500000000000000  0.3750000000000000   0.7500000000000000  0.2298307200000000  0.6250000000000000   0.9992365000000000  0.2332784900000000  0.2504144300000000   0.7332784900000000  0.5007634999999999  0.2495855700000000   0.5000000000000000  0.0000000000000000  0.6175153600000001   0.4992365000000000  0.2332784900000000  0.4995855700000000   0.2298307200000000  0.2500000000000000  0.3750000000000000   0.9992365000000000  0.2667215100000000  0.4995855700000000   0.7667215100000000  0.0007635000000000  0.2495855700000000   0.0000000000000000  0.5000000000000000  0.6175153600000001   0.2332784900000000  0.5007634999999999  0.5004144300000000   0.0000000000000000  0.0000000000000000  0.1324846400000000   0.2667215100000000  0.0007635000000000  0.5004144300000000   0.2667215100000000  0.4992365000000000  0.2495855700000000   0.0000000000000000  0.0000000000000000  0.3675153600000000   0.7332784900000000  0.9992365000000000  0.5004144300000000   0.7667215100000000  0.4992365000000000  0.5004144300000000   0.2500000000000000  0.7701692800000000  0.6250000000000000   0.5000000000000000  0.5000000000000000  0.1324846400000000   0.4992365000000000  0.2667215100000000  0.2504144300000000vasp-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