# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ec9f6e6c-3798-4c40-8783-2527d7fa24ad/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 Al2SiO5 / Pnma (62) / materials id 4934](https://mdr.nims.go.jp/datasets/252f48c1-08a8-487d-bc9f-94f70226424c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 = 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 O Al Si   1.0     7.6934033099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7897962700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5169294799999999 O Al Si  20   8   4Direct   0.2785620500000000  0.5141202000000000  0.1263348600000000   0.7214379500000000  0.0141202000000000  0.8736651400000000   0.2214379500000000  0.4858798000000000  0.6263348600000000   0.7785620500000000  0.9858798000000000  0.3736651400000000   0.7214379500000000  0.4858798000000000  0.8736651400000000   0.2785620500000000  0.9858798000000000  0.1263348600000000   0.7785620500000000  0.5141202000000000  0.3736651400000000   0.2214379500000000  0.0141202000000000  0.6263348600000000   0.5025441700000000  0.2500000000000000  0.5239018200000001   0.4974558300000000  0.7500000000000000  0.4760981800000000   0.9974558300000000  0.7500000000000000  0.0239018200000000   0.0025441700000000  0.2500000000000000  0.9760981800000000   0.4080035200000000  0.2500000000000000  0.8615622400000000   0.5919964799999999  0.7500000000000000  0.1384377600000000   0.0919964800000000  0.7500000000000000  0.3615622400000000   0.9080035200000000  0.2500000000000000  0.6384377600000000   0.4330238100000000  0.7500000000000000  0.8571003100000000   0.5669761900000000  0.2500000000000000  0.1428996900000000   0.0669761900000000  0.2500000000000000  0.3571003100000000   0.9330238100000000  0.7500000000000000  0.6428996900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.8442195500000000  0.7500000000000000  0.8577944300000000   0.1557804500000000  0.2500000000000000  0.1422055700000000   0.6557804500000000  0.2500000000000000  0.3577944300000000   0.3442195500000000  0.7500000000000000  0.6422055700000000   0.3398287200000000  0.2500000000000000  0.6538716700000000   0.6601712800000000  0.7500000000000000  0.3461283300000000   0.1601712800000000  0.7500000000000000  0.1538716700000000   0.8398287200000000  0.2500000000000000  0.8461283300000000vasp-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     3     3     3 0.000 0.000 0.000