# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7418ae0b-b4bd-4bb7-b002-613434020637/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 Mg(IO3)2 / P2_1 (4) / materials id 557452](https://mdr.nims.go.jp/datasets/0dbb71a6-19a3-441b-bee3-631c20c60b58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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>  96</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 = 525.107700     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Mg I O   1.0     5.4757347400000000    0.0000000000000000   -0.0033339700000000     0.0000000000000000    4.9983667699999996    0.0000000000000000    -0.0548045500000000    0.0000000000000000    9.3932407700000002 Mg I O   2   4  12Direct   0.2324027900000000  0.5727256600000000  0.7458607800000000   0.7675972100000000  0.0727256600000000  0.2541392200000000   0.2630505600000000  0.0095294700000000  0.0678645300000000   0.2688964200000000  0.4934080500000000  0.4005312400000000   0.7311035800000000  0.9934080500000000  0.5994687599999999   0.7369494400000001  0.5095294699999999  0.9321354700000000   0.8543180100000000  0.8556262400000000  0.4344527400000000   0.9821269300000000  0.8351992200000000  0.1204125600000000   0.1456819900000000  0.3556262400000000  0.5655472600000000   0.4453191300000000  0.8005117500000000  0.6016284599999999   0.6533246200000000  0.2906077800000000  0.0808835000000000   0.0178730700000000  0.3351992200000000  0.8795874400000000   0.9053910400000000  0.7888255700000000  0.7269713000000000   0.5546808700000000  0.3005117500000000  0.3983715400000000   0.0946089600000000  0.2888255700000000  0.2730287000000000   0.5352317799999999  0.3450662500000000  0.8015497000000000   0.4647682200000000  0.8450662500000000  0.1984503000000000   0.3466753800000000  0.7906077800000000  0.9191165000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     4     4     2 0.000 0.000 0.000