# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7695312b-96cf-4780-bf89-16c5853ca6d2/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 HfI4 / C2/c (15) / materials id 569059](https://mdr.nims.go.jp/datasets/4a591980-6b1b-4d2c-a4ab-b374d2180038)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 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 = 286.434200     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 Hf I   1.0    11.8304768800000009    0.0000000000000000   -0.2071400600000000     0.0000000000000000   11.8441410000000005    0.0000000000000000    -5.4853329999999998    0.0000000000000000   11.5667901700000009 Hf I   8  32Direct   0.4237554800000000  0.3628337700000000  0.8752102300000000   0.4237554800000000  0.6371662300000001  0.3752102300000000   0.5762445199999999  0.6371662300000001  0.1247897700000000   0.5762445199999999  0.3628337700000000  0.6247897700000000   0.9237554800000000  0.8628337699999999  0.8752102300000000   0.9237554800000000  0.1371662300000000  0.3752102300000000   0.0762445200000000  0.1371662300000000  0.1247897700000000   0.0762445200000000  0.8628337699999999  0.6247897700000000   0.4368155100000000  0.3855405100000000  0.3796914200000000   0.1718169700000000  0.1148862800000000  0.3702098200000000   0.8281830299999999  0.1148862800000000  0.1297901800000000   0.6918059800000000  0.1227584100000000  0.3630460700000000   0.3081940200000000  0.1227584100000000  0.1369539300000000   0.8281830299999999  0.8851137200000000  0.6297901800000000   0.5514129800000001  0.8625424300000000  0.1139657300000000   0.5631844900000000  0.3855405100000000  0.1203085800000000   0.3081940200000000  0.8772415900000000  0.6369539300000000   0.6918059800000000  0.8772415900000000  0.8630460700000000   0.5514129800000001  0.1374575700000000  0.6139657300000000   0.4485870200000000  0.8625424300000000  0.3860342700000000   0.5631844900000000  0.6144594900000000  0.6203085800000000   0.4485870200000000  0.1374575700000000  0.8860342700000000   0.4368155100000000  0.6144594900000000  0.8796914200000000   0.1718169700000000  0.8851137200000000  0.8702098200000000   0.9368155100000000  0.8855405100000000  0.3796914200000000   0.6718169700000001  0.6148862800000000  0.3702098200000000   0.3281830300000000  0.6148862800000000  0.1297901800000000   0.1918059800000000  0.6227584100000000  0.3630460700000000   0.8081940200000000  0.6227584100000000  0.1369539300000000   0.3281830300000000  0.3851137200000000  0.6297901800000000   0.0514129800000000  0.3625424300000000  0.1139657300000000   0.0631844900000000  0.8855405100000000  0.1203085800000000   0.8081940200000000  0.3772415900000000  0.6369539300000000   0.1918059800000000  0.3772415900000000  0.8630460700000000   0.0514129800000000  0.6374575700000000  0.6139657300000000   0.9485870199999999  0.3625424300000000  0.3860342700000000   0.0631844900000000  0.1144594900000000  0.6203085800000000   0.9485870199999999  0.6374575700000000  0.8860342700000000   0.9368155100000000  0.1144594900000000  0.8796914200000000   0.6718169700000001  0.3851137200000000  0.8702098200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.434200     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