# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/54e473f7-cc8a-4701-987b-68144f88591d/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 MgSiO3 / Pna2_1 (33) / materials id 557803](https://mdr.nims.go.jp/datasets/50ac9b73-8051-466c-b053-358c107013a5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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 Si O   1.0     5.2052117899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8503078199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1825955199999996 Mg Si O   8   8  24Direct   0.7177489300000000  0.1534165500000000  0.4979846800000000   0.7174975900000000  0.5104814600000001  0.5044408200000000   0.7822510700000000  0.6534165500000000  0.9979846800000000   0.2822510700000000  0.8465834500000000  0.9979846800000000   0.2825024100000000  0.4895185400000000  0.0044408200000000   0.7825024100000000  0.0104814600000000  0.0044408200000000   0.2174975900000000  0.9895185399999999  0.5044408200000000   0.2177489300000000  0.3465834500000000  0.4979846800000000   0.8668120100000000  0.3394251000000000  0.2020409400000000   0.3668120100000000  0.1605749000000000  0.2020409400000000   0.5685009200000000  0.3386068500000000  0.7968772800000000   0.1331879900000000  0.6605749000000001  0.7020409400000001   0.4314990800000000  0.6613931500000000  0.2968772800000000   0.9314990800000000  0.8386068500000000  0.2968772800000000   0.6331879899999999  0.8394251000000000  0.7020409400000001   0.0685009200000000  0.1613931500000000  0.7968772800000000   0.4605112000000000  0.0092376100000000  0.1209708100000000   0.5691954000000000  0.2968449500000000  0.1462472900000000   0.9605112000000000  0.4907623900000000  0.1209708100000000   0.0594783400000000  0.1636148400000000  0.6201333200000000   0.8974700000000000  0.9968771900000000  0.3777431100000000   0.6205661400000000  0.8410004600000001  0.8795462200000000   0.5594783400000001  0.3363851600000000  0.6201333200000000   0.2231319100000000  0.7888052900000000  0.3580155800000000   0.8794338600000000  0.3410004600000000  0.3795462200000000   0.4308046000000000  0.7031550500000000  0.6462472900000000   0.2768680900000000  0.2888052900000000  0.8580155800000000   0.3974700000000000  0.5031228100000000  0.3777431100000000   0.3794338600000000  0.1589995400000000  0.3795462200000000   0.1205661400000000  0.6589995399999999  0.8795462200000000   0.4405216600000000  0.6636148399999999  0.1201333200000000   0.9405216600000000  0.8363851600000000  0.1201333200000000   0.9308046000000000  0.7968449500000000  0.6462472900000000   0.0691954000000000  0.2031550500000000  0.1462472900000000   0.1025300000000000  0.0031228100000000  0.8777431100000000   0.6025300000000000  0.4968771900000000  0.8777431100000000   0.7231319100000000  0.7111947100000000  0.3580155800000000   0.0394888000000000  0.5092376100000000  0.6209708100000000   0.7768680900000000  0.2111947100000000  0.8580155800000000   0.5394888000000000  0.9907623900000000  0.6209708100000000vasp-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     2     2 0.000 0.000 0.000