# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/52826204-775b-4cdd-9e02-a24375990ab2/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 Hg2IO / C2/c (15) / materials id 28136](https://mdr.nims.go.jp/datasets/96350744-662c-4ebd-b556-d920d0396a6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O   1.0    17.7868496200000017    0.0000000000000000   -0.0697840000000000     0.0000000000000000    7.0238707299999996    0.0000000000000000    -1.3154926499999999    0.0000000000000000    6.5116884199999996 Hg I O  16   8   8Direct   0.4263002600000000  0.3344183200000000  0.7213931800000000   0.0736997400000000  0.8344183199999999  0.7786068200000000   0.0736997400000000  0.1655816800000000  0.2786068200000000   0.4263002600000000  0.6655816800000001  0.2213931800000000   0.2469792000000000  0.0961164600000000  0.7205442900000000   0.2530208000000000  0.5961164600000000  0.7794557100000000   0.2530208000000000  0.4038835400000000  0.2794557100000000   0.2469792000000000  0.9038835400000000  0.2205442900000000   0.9263002600000000  0.8344183199999999  0.7213931800000000   0.5736997400000000  0.3344183200000000  0.7786068200000000   0.5736997400000000  0.6655816800000001  0.2786068200000000   0.9263002600000000  0.1655816800000000  0.2213931800000000   0.7469792000000000  0.5961164600000000  0.7205442900000000   0.7530208000000000  0.0961164600000000  0.7794557100000000   0.7530208000000000  0.9038835400000000  0.2794557100000000   0.7469792000000000  0.4038835400000000  0.2205442900000000   0.1132939000000000  0.3304888900000000  0.8128210000000000   0.3867061000000000  0.8304888900000000  0.6871790000000000   0.3867061000000000  0.1695111100000000  0.1871790000000000   0.1132939000000000  0.6695111100000000  0.3128210000000000   0.6132938999999999  0.8304888900000000  0.8128210000000000   0.8867061000000001  0.3304888900000000  0.6871790000000000   0.8867061000000001  0.6695111100000000  0.1871790000000000   0.6132938999999999  0.1695111100000000  0.3128210000000000   0.3034544100000000  0.3544228400000000  0.6608677199999999   0.1965455900000000  0.8544228400000000  0.8391322800000001   0.1965455900000000  0.1455771600000000  0.3391322800000000   0.3034544100000000  0.6455771600000000  0.1608677200000000   0.8034544100000001  0.8544228400000000  0.6608677199999999   0.6965455899999999  0.3544228400000000  0.8391322800000001   0.6965455899999999  0.6455771600000000  0.3391322800000000   0.8034544100000001  0.1455771600000000  0.1608677200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1     3     3 0.000 0.000 0.000