# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/558ace86-d1b2-4d15-9071-8edd26b7c3f3/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 LiSi2BiO6 / C2/c (15) / materials id 759680](https://mdr.nims.go.jp/datasets/dc7ae3c4-5f08-4a35-8b73-ac506e34f480)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</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     9.9989127399999997    0.0000000000000000    0.0206061900000000     0.0000000000000000    9.1348958899999992    0.0000000000000000    -1.4029613299999999    0.0000000000000000    5.0457166600000001 Li Si Bi O   4   8   4  24Direct   0.5000000000000000  0.5896316200000000  0.2500000000000000   0.5000000000000000  0.4103683800000000  0.7500000000000000   0.0000000000000000  0.0896316200000000  0.2500000000000000   0.0000000000000000  0.9103683800000000  0.7500000000000000   0.7180896999999999  0.9065830000000000  0.2718896100000000   0.7180896999999999  0.0934170000000000  0.7718896100000000   0.2819103000000000  0.9065830000000000  0.2281103900000000   0.2819103000000000  0.0934170000000000  0.7281103900000000   0.2180897000000000  0.4065830000000000  0.2718896100000000   0.2180897000000000  0.5934170000000000  0.7718896100000000   0.7819103000000001  0.4065830000000000  0.2281103900000000   0.7819103000000001  0.5934170000000000  0.7281103900000000   0.5000000000000000  0.2206110600000000  0.2500000000000000   0.5000000000000000  0.7793889400000000  0.7500000000000000   0.0000000000000000  0.7206110600000000  0.2500000000000000   0.0000000000000000  0.2793889400000000  0.7500000000000000   0.8869713100000000  0.9042945099999999  0.3564296000000000   0.8869713100000000  0.0957054900000000  0.8564296000000000   0.6408762500000000  0.7533152000000000  0.1772807400000000   0.6620845300000000  0.9765650200000000  0.5180003600000000   0.6408762500000000  0.2466848000000000  0.6772807400000000   0.6620845300000000  0.0234349800000000  0.0180003600000000   0.3379154700000000  0.9765650200000000  0.9819996400000000   0.3591237500000000  0.7533152000000000  0.3227192600000000   0.3379154700000000  0.0234349800000000  0.4819996400000000   0.3591237500000000  0.2466848000000000  0.8227192600000000   0.1130286900000000  0.9042945099999999  0.1435704000000000   0.1130286900000000  0.0957054900000000  0.6435704000000000   0.3869713100000000  0.4042945100000000  0.3564296000000000   0.3869713100000000  0.5957054900000001  0.8564296000000000   0.1408762500000000  0.2533152000000000  0.1772807400000000   0.1620845300000000  0.4765650200000000  0.5180003600000000   0.1408762500000000  0.7466847999999999  0.6772807400000000   0.1620845300000000  0.5234349800000000  0.0180003600000000   0.8379154700000000  0.4765650200000000  0.9819996400000000   0.8591237500000000  0.2533152000000000  0.3227192600000000   0.8379154700000000  0.5234349800000000  0.4819996400000000   0.8591237500000000  0.7466847999999999  0.8227192600000000   0.6130286899999999  0.4042945100000000  0.1435704000000000   0.6130286899999999  0.5957054900000001  0.6435704000000000vasp-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     2     2     4 0.000 0.000 0.000