# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3de2b675-32e1-406d-829d-e1e09480b9b8/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 Al2Si2O7 / C2/c (15) / materials id 755043](https://mdr.nims.go.jp/datasets/584c9e85-e149-472e-a000-299d7e20582d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>    <rc><c>  56</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 = 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 Al Si O   1.0     6.9282321500000004    0.0000000000000000    0.0029260000000000     0.0000000000000000    7.6819338999999998    0.0000000000000000    -3.4570059999999998    0.0000000000000000    8.7686151700000003 Al Si O   8   8  28Direct   0.6758257700000000  0.9259125600000000  0.9782715200000000   0.8241742300000000  0.4259125600000000  0.5217284799999999   0.6758257700000000  0.0740874400000000  0.4782715200000000   0.8241742300000000  0.5740874400000000  0.0217284800000000   0.1758257700000000  0.4259125600000000  0.9782715200000000   0.3241742300000000  0.9259125600000000  0.5217284799999999   0.1758257700000000  0.5740874400000000  0.4782715200000000   0.3241742300000000  0.0740874400000000  0.0217284800000000   0.7609171400000000  0.7531142300000000  0.7046492200000001   0.2609171400000000  0.7468857700000000  0.2046492200000000   0.2390828600000000  0.7531142300000000  0.7953507800000000   0.7390828600000000  0.7468857700000000  0.2953507800000000   0.2609171400000000  0.2531142300000000  0.7046492200000001   0.7609171400000000  0.2468857700000000  0.2046492200000000   0.7390828600000000  0.2531142300000000  0.7953507800000000   0.2390828600000000  0.2468857700000000  0.2953507800000000   0.7878166700000000  0.0785433200000000  0.8945124500000000   0.6078206600000000  0.9110172000000000  0.6055323500000001   0.5000000000000000  0.6815975800000000  0.2500000000000000   0.7121833300000000  0.5785433200000001  0.6054875500000000   0.7180579400000000  0.7317424299999999  0.8662476600000000   0.8921793400000000  0.4110172000000000  0.8944676499999999   0.2180579400000000  0.7682575700000001  0.3662476600000000   0.2819420600000000  0.7317424299999999  0.6337523400000000   0.6078206600000000  0.0889828000000000  0.1055323500000000   0.7819420600000000  0.7682575700000001  0.1337523400000000   0.7878166700000000  0.9214566800000000  0.3945124500000000   0.0000000000000000  0.8184024200000000  0.7500000000000000   0.8921793400000000  0.5889827999999999  0.3944676500000000   0.7121833300000000  0.4214566800000000  0.1054875500000000   0.2878166700000000  0.5785433200000001  0.8945124500000000   0.1078206600000000  0.4110172000000000  0.6055323500000001   0.0000000000000000  0.1815975800000000  0.2500000000000000   0.2121833300000000  0.0785433200000000  0.6054875500000000   0.2180579400000000  0.2317424300000000  0.8662476600000000   0.3921793400000000  0.9110172000000000  0.8944676499999999   0.7180579400000000  0.2682575700000000  0.3662476600000000   0.7819420600000000  0.2317424300000000  0.6337523400000000   0.1078206600000000  0.5889827999999999  0.1055323500000000   0.2819420600000000  0.2682575700000000  0.1337523400000000   0.2878166700000000  0.4214566800000000  0.3945124500000000   0.5000000000000000  0.3184024200000000  0.7500000000000000   0.3921793400000000  0.0889828000000000  0.3944676500000000   0.2121833300000000  0.9214566800000000  0.1054875500000000vasp-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     2 0.000 0.000 0.000