# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f88ba5fc-9293-4362-b661-b0245f0f0cdf/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 SiBi2O5 / Cmc2_1 (36) / materials id 28144](https://mdr.nims.go.jp/datasets/13153fe9-e5b5-4286-9bba-a030e2f6ab76)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O Si Bi   1.0    15.1548650100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4782096700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3191960600000003 O Si Bi  20   4   8Direct   0.2513680300000000  0.0074860100000000  0.5146761799999999   0.2486319700000000  0.4925139900000000  0.0146761800000000   0.2513680300000000  0.9925139900000000  0.0146761800000000   0.2486319700000000  0.5074860100000000  0.5146761799999999   0.4077436000000000  0.3264144700000000  0.3241315000000000   0.0922564000000000  0.1735855300000000  0.8241315000000000   0.0000000000000000  0.4683546600000000  0.5264372200000000   0.0000000000000000  0.5316453400000001  0.0264372200000000   0.0922564000000000  0.8264144700000000  0.3241315000000000   0.4077436000000000  0.6735855300000000  0.8241315000000000   0.7513680300000000  0.5074860100000000  0.5146761799999999   0.7486319699999999  0.9925139900000000  0.0146761800000000   0.7513680300000000  0.4925139900000000  0.0146761800000000   0.7486319699999999  0.0074860100000000  0.5146761799999999   0.9077436000000000  0.8264144700000000  0.3241315000000000   0.5922564000000000  0.6735855300000000  0.8241315000000000   0.5000000000000000  0.9683546600000000  0.5264372200000000   0.5000000000000000  0.0316453400000000  0.0264372200000000   0.5922564000000000  0.3264144700000000  0.3241315000000000   0.9077436000000000  0.1735855300000000  0.8241315000000000   0.0000000000000000  0.6794065200000000  0.2993375200000000   0.0000000000000000  0.3205934800000000  0.7993375200000000   0.5000000000000000  0.1794065200000000  0.2993375200000000   0.5000000000000000  0.8205934800000000  0.7993375200000000   0.3348213300000000  0.2779809700000000  0.7473049100000000   0.1651786700000000  0.2220190300000000  0.2473049100000000   0.3348213300000000  0.7220190300000000  0.2473049100000000   0.1651786700000000  0.7779809700000000  0.7473049100000000   0.8348213300000000  0.7779809700000000  0.7473049100000000   0.6651786700000000  0.7220190300000000  0.2473049100000000   0.8348213300000000  0.2220190300000000  0.2473049100000000   0.6651786700000000  0.2779809700000000  0.7473049100000000vasp-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     4 0.000 0.000 0.000