# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/371739e5-6766-468e-a051-3847033fd318/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 LiSiBiO4 / Pna2_1 (33) / materials id 757874](https://mdr.nims.go.jp/datasets/72b2e54e-8f6f-46a9-9d96-04f1efd3c9bb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  64</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 Bi O   1.0     7.7479553799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.3808450800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9228034200000002 Li Si Bi O   8   8   8  32Direct   0.0310482600000000  0.4379444200000000  0.7303885400000000   0.1545127500000000  0.8579245700000000  0.2367958800000000   0.3454872500000000  0.3579245700000000  0.7367958800000001   0.4689517400000000  0.9379444200000000  0.2303885400000000   0.5310482599999999  0.0620555800000000  0.7303885400000000   0.6545127500000000  0.6420754300000000  0.2367958800000000   0.8454872500000000  0.1420754300000000  0.7367958800000001   0.9689517400000000  0.5620555800000000  0.2303885400000000   0.2566012000000000  0.1822312400000000  0.7171310399999999   0.2435133900000000  0.4357249300000000  0.2215440800000000   0.2564866100000000  0.9357249300000000  0.7215440799999999   0.2433988000000000  0.6822312400000000  0.2171310400000000   0.7566012000000000  0.3177687600000000  0.7171310399999999   0.7435133899999999  0.0642750700000000  0.2215440800000000   0.7564866100000001  0.5642750700000000  0.7215440799999999   0.7433988000000000  0.8177687600000000  0.2171310400000000   0.0406450200000000  0.2721983000000000  0.2848062200000000   0.1872036600000000  0.0516993500000000  0.2931094700000000   0.3127963400000000  0.5516993500000000  0.7931094700000000   0.4593549800000000  0.7721983000000000  0.7848062200000000   0.5406450199999999  0.2278017000000000  0.2848062200000000   0.6872036600000000  0.4483006500000000  0.2931094700000000   0.8127963400000000  0.9483006500000000  0.7931094700000000   0.9593549800000000  0.7278017000000000  0.7848062200000000   0.0857179400000000  0.1389481100000000  0.6016157799999999   0.1052670500000000  0.4888675000000000  0.0682587300000000   0.0722354800000000  0.9645259000000000  0.5818887400000000   0.0698809100000000  0.6467212200000000  0.0716531700000000   0.2695754000000000  0.1792202800000000  0.0478198800000000   0.2496765900000000  0.4423921200000000  0.5493110600000000   0.2490114000000000  0.2663017500000000  0.5989492199999999   0.2159377900000000  0.3520743700000000  0.1124461300000000   0.2840622100000000  0.8520743700000000  0.6124461299999999   0.2509886000000000  0.7663017500000000  0.0989492200000000   0.2503234100000000  0.9423921200000001  0.0493110600000000   0.2304246000000000  0.6792202800000000  0.5478198800000000   0.4301190900000000  0.1467212200000000  0.5716531700000000   0.4277645200000000  0.4645259000000000  0.0818887400000000   0.3947329500000000  0.9888675000000000  0.5682587299999999   0.4142820600000000  0.6389481100000001  0.1016157800000000   0.5857179400000000  0.3610518900000000  0.6016157799999999   0.6052670499999999  0.0111325000000000  0.0682587300000000   0.5722354800000000  0.5354741000000001  0.5818887400000000   0.5698809100000000  0.8532787800000000  0.0716531700000000   0.7695754000000000  0.3207797200000000  0.0478198800000000   0.7496765900000000  0.0576078800000000  0.5493110600000000   0.7490114000000000  0.2336982500000000  0.5989492199999999   0.7159377900000000  0.1479256300000000  0.1124461300000000   0.7840622100000000  0.6479256300000000  0.6124461299999999   0.7509886000000000  0.7336982500000000  0.0989492200000000   0.7503234100000000  0.5576078799999999  0.0493110600000000   0.7304246000000000  0.8207797200000000  0.5478198800000000   0.9301190900000000  0.3532787800000000  0.5716531700000000   0.9277645200000000  0.0354741000000000  0.0818887400000000   0.8947329500000000  0.5111325000000000  0.5682587299999999   0.9142820600000000  0.8610518899999999  0.1016157800000000vasp-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     1     4 0.000 0.000 0.000