# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/222d9313-6736-4694-9e86-89b2c762686f/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 / Pnnm (58) / materials id 4753](https://mdr.nims.go.jp/datasets/e9b4a42c-bd53-4732-acd5-156c133ec847)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 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     7.7984694000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9182110500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5833721299999999 O Al Si  20   8   4Direct   0.7290354700000000  0.3678365100000000  0.7401775800000000   0.2709645300000000  0.6321634899999999  0.7401775800000000   0.2290354700000000  0.1321634900000000  0.7598224200000000   0.7709645300000000  0.8678365100000001  0.7598224200000000   0.2709645300000000  0.6321634899999999  0.2598224200000000   0.7290354700000000  0.3678365100000000  0.2598224200000000   0.7709645300000000  0.8678365100000001  0.2401775800000000   0.2290354700000000  0.1321634900000000  0.2401775800000000   0.3974598200000000  0.9007881000000000  0.5000000000000000   0.6025401800000000  0.0992119000000000  0.5000000000000000   0.8974598200000000  0.5992119000000000  0.0000000000000000   0.1025401800000000  0.4007881000000000  0.0000000000000000   0.4235151200000000  0.3622787500000000  0.5000000000000000   0.5764848800000000  0.6377212500000000  0.5000000000000000   0.9235151200000000  0.1377212500000000  0.0000000000000000   0.0764848800000000  0.8622787500000000  0.0000000000000000   0.4249671300000000  0.3619203300000000  0.0000000000000000   0.5750328700000000  0.6380796700000000  0.0000000000000000   0.9249671300000000  0.1380796700000000  0.5000000000000000   0.0750328700000000  0.8619203300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2422486700000000   0.5000000000000000  0.5000000000000000  0.2577513300000000   0.0000000000000000  0.0000000000000000  0.7577513300000001   0.5000000000000000  0.5000000000000000  0.7422486699999999   0.1301805400000000  0.6384966300000000  0.0000000000000000   0.8698194600000000  0.3615033700000000  0.0000000000000000   0.6301805400000000  0.8615033700000000  0.5000000000000000   0.3698194600000000  0.1384966300000000  0.5000000000000000   0.2451610400000000  0.2507099200000000  0.0000000000000000   0.7548389600000001  0.7492900800000000  0.0000000000000000   0.7451610399999999  0.2492900800000000  0.5000000000000000   0.2548389600000000  0.7507099200000000  0.5000000000000000vasp-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     4 0.000 0.000 0.000