# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/112a4676-0852-4036-8fdf-476dccf61a9b/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 / Pbcn (60) / materials id 5026](https://mdr.nims.go.jp/datasets/a1dc50b6-124f-419a-93bc-68fb5a4395b8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>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 O Mg Si   1.0     9.2941657400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7427698100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3338889800000002 O Mg Si  24   8   8Direct   0.1499647000000000  0.0255355100000000  0.2103851600000000   0.3500353000000000  0.4744644900000000  0.7103851600000000   0.8500353000000000  0.0255355100000000  0.2896148400000000   0.6499647000000000  0.4744644900000000  0.7896148400000000   0.8500353000000000  0.9744644900000000  0.7896148400000000   0.6499647000000000  0.5255355100000000  0.2896148400000000   0.1499647000000000  0.9744644900000000  0.7103851600000000   0.3500353000000000  0.5255355100000000  0.2103851600000000   0.1230477600000000  0.7491604800000000  0.4302904200000000   0.3769522400000000  0.7508395200000000  0.9302904200000000   0.8769522400000000  0.7491604800000000  0.0697095800000000   0.6230477600000000  0.7508395200000000  0.5697095800000000   0.8769522400000000  0.2508395200000000  0.5697095800000000   0.6230477600000000  0.2491604800000000  0.0697095800000000   0.1230477600000000  0.2508395200000000  0.9302904200000000   0.3769522400000000  0.2491604800000000  0.4302904200000000   0.1172227100000000  0.4062010000000000  0.4208839900000000   0.3827772900000000  0.0937990000000000  0.9208839900000000   0.8827772900000000  0.4062010000000000  0.0791160100000000   0.6172227100000001  0.0937990000000000  0.5791160100000000   0.8827772900000000  0.5937990000000000  0.5791160100000000   0.6172227100000001  0.9062010000000000  0.0791160100000000   0.1172227100000000  0.5937990000000000  0.9208839900000000   0.3827772900000000  0.9062010000000000  0.4208839900000000   0.0000000000000000  0.4046055700000000  0.7500000000000000   0.5000000000000000  0.0953944300000000  0.2500000000000000   0.0000000000000000  0.5953944300000000  0.2500000000000000   0.5000000000000000  0.9046055700000000  0.7500000000000000   0.0000000000000000  0.2357819000000000  0.2500000000000000   0.5000000000000000  0.2642181000000000  0.7500000000000000   0.0000000000000000  0.7642181000000000  0.7500000000000000   0.5000000000000000  0.7357819000000000  0.2500000000000000   0.2918123600000000  0.4084158500000000  0.4332806600000000   0.2081876400000000  0.0915841500000000  0.9332806600000000   0.7081876400000000  0.4084158500000000  0.0667193400000000   0.7918123600000000  0.0915841500000000  0.5667193400000000   0.7081876400000000  0.5915841500000000  0.5667193400000000   0.7918123600000000  0.9084158500000000  0.0667193400000000   0.2918123600000000  0.5915841500000000  0.9332806600000000   0.2081876400000000  0.9084158500000000  0.4332806600000000vasp-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     2     2     4 0.000 0.000 0.000