# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b2f4b77-34b8-4586-bb38-4f9db4373b1c/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 Li2Si3O7 / Pbcm (57) / materials id 555899](https://mdr.nims.go.jp/datasets/d826b112-baac-4773-91d0-d6b1d483b44e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  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 = 648.744200     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 Li Si O   1.0     5.9962739799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8825171899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7409582099999987 Li Si O   8  12  28Direct   0.8547371000000000  0.0583657500000000  0.9561456400000000   0.1452629000000000  0.9416342500000000  0.0438543600000000   0.8547371000000000  0.4416342500000000  0.0438543600000000   0.8547371000000000  0.4416342500000000  0.4561456400000000   0.1452629000000000  0.5583657500000000  0.9561456400000000   0.8547371000000000  0.0583657500000000  0.5438543600000000   0.1452629000000000  0.5583657500000000  0.5438543600000000   0.1452629000000000  0.9416342500000000  0.4561456400000000   0.6466529700000000  0.9463008800000000  0.3961935200000000   0.8484841200000000  0.9186111200000000  0.2500000000000000   0.3533470300000000  0.4463008800000000  0.3961935200000000   0.8484841200000000  0.5813888800000000  0.7500000000000000   0.1515158800000000  0.0813888800000000  0.7500000000000000   0.3533470300000000  0.0536991200000000  0.8961935200000000   0.3533470300000000  0.4463008800000000  0.1038064800000000   0.6466529700000000  0.5536991200000000  0.6038064800000000   0.6466529700000000  0.5536991200000000  0.8961935200000000   0.6466529700000000  0.9463008800000000  0.1038064800000000   0.1515158800000000  0.4186111200000000  0.2500000000000000   0.3533470300000000  0.0536991200000000  0.6038064800000000   0.8406845199999999  0.0469228000000000  0.0549141400000000   0.5887829300000000  0.6184179000000001  0.0896804400000000   0.3002930000000000  0.0136352400000000  0.6839447200000000   0.1593154800000000  0.9530772000000000  0.9450858600000001   0.9230407000000000  0.9012043400000000  0.7500000000000000   0.5887829300000000  0.8815821000000000  0.5896804400000000   0.0769593000000000  0.0987956600000000  0.2500000000000000   0.6997070000000001  0.9863647600000000  0.1839447200000000   0.8406845199999999  0.4530772000000000  0.5549141399999999   0.9230407000000000  0.5987956600000000  0.2500000000000000   0.1593154800000000  0.5469227999999999  0.0549141400000000   0.3002930000000000  0.4863647600000000  0.1839447200000000   0.4112170700000000  0.3815821000000000  0.5896804400000000   0.3002930000000000  0.4863647600000000  0.3160552800000000   0.1593154800000000  0.5469227999999999  0.4450858600000000   0.1593154800000000  0.9530772000000000  0.5549141399999999   0.6997070000000001  0.9863647600000000  0.3160552800000000   0.4112170700000000  0.3815821000000000  0.9103195600000000   0.5887829300000000  0.8815821000000000  0.9103195600000000   0.0769593000000000  0.4012043400000000  0.7500000000000000   0.6997070000000001  0.5136352399999999  0.6839447200000000   0.5887829300000000  0.6184179000000001  0.4103195600000000   0.6997070000000001  0.5136352399999999  0.8160552800000000   0.8406845199999999  0.0469228000000000  0.4450858600000000   0.3002930000000000  0.0136352400000000  0.8160552800000000   0.8406845199999999  0.4530772000000000  0.9450858600000001   0.4112170700000000  0.1184179000000000  0.0896804400000000   0.4112170700000000  0.1184179000000000  0.4103195600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     1 0.000 0.000 0.000