# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/efb81a99-7bdd-4479-a4f2-41732649feef/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_12_12_1 (19) / materials id 770718](https://mdr.nims.go.jp/datasets/1b09c3c0-863c-4dc2-a7bc-735d313f4eba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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/POSCAR-unitcell Mg I O   1.0     5.2900567599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6305805299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.6633708399999989 Mg I O   4   8  24Direct   0.6987825599999999  0.1747363300000000  0.0925864900000000   0.1987825600000000  0.3252636700000000  0.9074135100000000   0.3012174400000000  0.6747363300000000  0.4074135100000000   0.8012174400000001  0.8252636700000000  0.5925864900000000   0.9615653400000000  0.1464629500000000  0.4246206300000000   0.2438803200000000  0.2366176400000000  0.2101341500000000   0.7438803199999999  0.2633823600000000  0.7898658500000000   0.4615653400000000  0.3535370500000000  0.5753793700000001   0.0384346600000000  0.6464629500000000  0.0753793700000000   0.7561196800000000  0.7366176400000000  0.2898658500000000   0.2561196800000000  0.7633823600000000  0.7101341500000000   0.5384346600000001  0.8535370500000000  0.9246206299999999   0.1098956200000000  0.0060134900000000  0.3327213100000000   0.0242134000000000  0.0348599600000000  0.1575017800000000   0.5217601500000000  0.0406127200000000  0.2023072000000000   0.4312072500000000  0.1116960300000000  0.9840996100000000   0.8716765900000000  0.1050328400000000  0.8803516400000000   0.7465431400000000  0.1695952800000000  0.5479013500000001   0.2465431400000000  0.3304047200000000  0.4520986500000000   0.3716765900000000  0.3949671600000000  0.1196483600000000   0.9312072500000000  0.3883039700000000  0.0159003900000000   0.0217601500000000  0.4593872800000000  0.7976928000000000   0.5242134000000001  0.4651400400000000  0.8424982200000000   0.6098956200000001  0.4939865100000000  0.6672786900000001   0.8901043800000000  0.5060134900000000  0.1672786900000000   0.9757865999999999  0.5348599600000000  0.3424982200000000   0.4782398500000000  0.5406127199999999  0.2976928000000000   0.5687927500000001  0.6116960300000001  0.5159003900000000   0.1283234100000000  0.6050328400000000  0.6196483600000000   0.2534568600000000  0.6695952800000000  0.9520986500000000   0.7534568600000000  0.8304047200000000  0.0479013500000000   0.6283234100000000  0.8949671600000000  0.3803516400000000   0.0687927500000000  0.8883039699999999  0.4840996100000000   0.9782398500000000  0.9593872800000000  0.7023072000000000   0.4757866000000000  0.9651400400000000  0.6575017800000000   0.3901043800000000  0.9939865100000000  0.8327213099999999vasp-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     1 0.000 0.000 0.000