# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c4d9df70-3301-4b76-a331-415834fdf621/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 Zn(IO3)2 / P2_1 (4) / materials id 646925](https://mdr.nims.go.jp/datasets/0c9013fc-0e05-40e6-80a7-b02af68c2544)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  72</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 Zn I O   1.0    10.7819505400000004    0.0000000000000000    0.0039640900000000     0.0000000000000000    5.0127067099999998    0.0000000000000000    -5.3291369000000000    0.0000000000000000    9.4737311399999999 Zn I O   4   8  24Direct   0.2618801800000000  0.7230720700000000  0.5076495900000000   0.7618884400000000  0.7230236000000000  0.0076607700000000   0.7381198200000000  0.2230720700000000  0.4923504100000000   0.2381115600000000  0.2230236000000000  0.9923392300000000   0.0841735600000000  0.2793082800000000  0.6519617400000000   0.4148922300000000  0.7957093399999999  0.3156599700000000   0.4158423600000000  0.7793238100000000  0.8480303800000000   0.9158264400000000  0.7793082800000000  0.3480382600000000   0.5841576399999999  0.2793238100000000  0.1519696200000000   0.0851069600000000  0.2956891700000000  0.1843398300000000   0.9148930400000000  0.7956891699999999  0.8156601700000000   0.5851077700000000  0.2957093400000000  0.6843400300000000   0.5825635200000000  0.9463632400000000  0.8823961800000000   0.7705084600000001  0.9876232700000001  0.6721645800000000   0.1033312400000000  0.4351603600000000  0.0375291500000000   0.6152198500000000  0.4997065000000000  0.0334916000000000   0.7294990700000000  0.4875755900000000  0.8278603200000000   0.2705009300000000  0.9875755899999999  0.1721396800000000   0.4174364800000000  0.4463632400000000  0.1176038200000000   0.0655053600000000  0.0036468200000000  0.8364582300000000   0.1152479100000000  0.4997092600000000  0.5335010900000000   0.2294915400000000  0.4876232700000000  0.3278354200000000   0.5654909100000001  0.0037208000000000  0.3364659800000000   0.8847520900000000  0.9997092600000000  0.4664989100000000   0.6033629600000000  0.4352252000000000  0.5375543600000000   0.1990045400000000  0.4588488300000000  0.8179791199999999   0.4345090900000000  0.5037208000000000  0.6635340199999999   0.9344946400000000  0.5036468200000002  0.1635417700000000   0.8966687600000000  0.9351603600000000  0.9624708500000000   0.3966370400000000  0.9352252000000000  0.4624456400000000   0.3010158900000000  0.9589149300000001  0.6820215300000000   0.3847801500000000  0.9997065000000001  0.9665084000000000   0.6989841100000000  0.4589149300000000  0.3179784700000000   0.9174596500000000  0.4463789500000000  0.6176012399999999   0.0825403500000000  0.9463789499999999  0.3823987600000000   0.8009954600000000  0.9588488300000000  0.1820208800000000vasp-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     2     4     2 0.000 0.000 0.000