# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/325064e0-7bc5-4599-b9d7-af7c1e001414/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 Bi12PbO20 / I23 (197) / materials id 667342](https://mdr.nims.go.jp/datasets/7fc20691-5fff-456b-9f0e-b6b9bc6f0a83)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   2</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  40</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 = 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 Bi Pb O   1.0    10.2016538699999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2016538699999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2016538699999995 Bi Pb O  24   2  40Direct   0.5137511400000000  0.1779718800000000  0.6750097700000000   0.4862488600000000  0.8220281200000000  0.6750097700000000   0.0137511400000000  0.3220281200000000  0.8249902300000000   0.8249902300000000  0.0137511400000000  0.3220281200000000   0.6750097700000000  0.4862488600000000  0.8220281200000000   0.1779718800000000  0.6750097700000000  0.5137511400000000   0.8220281200000000  0.6750097700000000  0.4862488600000000   0.6779718800000001  0.8249902300000000  0.9862488600000000   0.3220281200000000  0.8249902300000000  0.0137511400000000   0.8249902300000000  0.9862488600000000  0.6779718800000001   0.9862488600000000  0.6779718800000001  0.8249902300000000   0.6750097700000000  0.5137511400000000  0.1779718800000000   0.0137511400000000  0.6779718800000001  0.1750097700000000   0.9862488600000000  0.3220281200000000  0.1750097700000000   0.5137511400000000  0.8220281200000000  0.3249902300000000   0.3249902300000000  0.5137511400000000  0.8220281200000000   0.1750097700000000  0.9862488600000000  0.3220281200000000   0.6779718800000001  0.1750097700000000  0.0137511400000000   0.3220281200000000  0.1750097700000000  0.9862488600000000   0.1779718800000000  0.3249902300000000  0.4862488600000000   0.8220281200000000  0.3249902300000000  0.5137511400000000   0.3249902300000000  0.4862488600000000  0.1779718800000000   0.4862488600000000  0.1779718800000000  0.3249902300000000   0.1750097700000000  0.0137511400000000  0.6779718800000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0076665400000000  0.7496071700000000  0.6320567900000000   0.4923334600000000  0.7503928300000000  0.1320567900000000   0.6177256500000000  0.6177256500000000  0.6177256500000000   0.8822743500000000  0.8822743500000000  0.1177256500000000   0.7496071700000000  0.3679432100000000  0.9923334600000000   0.3679432100000000  0.9923334600000000  0.7496071700000000   0.1320567900000000  0.4923334600000000  0.7503928300000000   0.9923334600000000  0.7496071700000000  0.3679432100000000   0.6873012199999999  0.6873012199999999  0.3126987800000000   0.8679432100000000  0.5076665400000000  0.7503928300000000   0.6320567900000000  0.0076665400000000  0.7496071700000000   0.7503928300000000  0.1320567900000000  0.4923334600000000   0.1873012200000000  0.8126987800000001  0.1873012200000000   0.8822743500000000  0.1177256500000000  0.8822743500000000   0.7503928300000000  0.8679432100000000  0.5076665400000000   0.6177256500000000  0.3822743500000000  0.3822743500000000   0.8126987800000001  0.8126987800000001  0.8126987800000001   0.3126987800000000  0.6873012199999999  0.6873012199999999   0.5076665400000000  0.7503928300000000  0.8679432100000000   0.7496071700000000  0.6320567900000000  0.0076665400000000   0.5076665400000000  0.2496071700000000  0.1320567900000000   0.9923334600000000  0.2503928300000000  0.6320567900000000   0.1177256500000000  0.1177256500000000  0.1177256500000000   0.3822743500000000  0.3822743500000000  0.6177256500000000   0.2496071700000000  0.8679432100000000  0.4923334600000000   0.8679432100000000  0.4923334600000000  0.2496071700000000   0.6320567900000000  0.9923334600000000  0.2503928300000000   0.4923334600000000  0.2496071700000000  0.8679432100000000   0.1873012200000000  0.1873012200000000  0.8126987800000001   0.3679432100000000  0.0076665400000000  0.2503928300000000   0.1320567900000000  0.5076665400000000  0.2496071700000000   0.2503928300000000  0.6320567900000000  0.9923334600000000   0.6873012199999999  0.3126987800000000  0.6873012199999999   0.3822743500000000  0.6177256500000000  0.3822743500000000   0.2503928300000000  0.3679432100000000  0.0076665400000000   0.1177256500000000  0.8822743500000000  0.8822743500000000   0.3126987800000000  0.3126987800000000  0.3126987800000000   0.8126987800000001  0.1873012200000000  0.1873012200000000   0.0076665400000000  0.2503928300000000  0.3679432100000000   0.2496071700000000  0.1320567900000000  0.5076665400000000vasp-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     2     2     2 0.000 0.000 0.000