# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8305299a-d8dc-454a-97bd-2b8f5df7280b/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 BaSi2O5 / C2/c (15) / materials id 5224](https://mdr.nims.go.jp/datasets/27ed0057-86c0-4ebd-9af8-e93bdd4287d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Si Ba   1.0    23.2423226499999984    0.0000000000000000   -0.0267145700000000     0.0000000000000000    4.6622394500000004    0.0000000000000000    -1.7660992499999999    0.0000000000000000   13.5252482599999997 O Si Ba  60  24  12Direct   0.7370933399999999  0.0609401500000000  0.2816097500000000   0.7629066600000000  0.5609401500000000  0.2183902500000000   0.7629066600000000  0.4390598500000000  0.7183902500000000   0.7370933399999999  0.9390598500000000  0.7816097500000000   0.7715635500000000  0.9919134900000000  0.0929683300000000   0.7284364500000000  0.4919134900000000  0.4070316700000000   0.7284364500000000  0.5080865100000000  0.9070316700000000   0.7715635500000000  0.0080865100000000  0.5929683299999999   0.6689605199999999  0.8254223199999999  0.1330815500000000   0.8310394800000001  0.3254223200000000  0.3669184500000000   0.8310394800000001  0.6745776800000001  0.8669184500000000   0.6689605199999999  0.1745776800000000  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0.5472225700000000  0.9360425200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  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     1     4     1 0.000 0.000 0.000