# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/97d50065-17fc-441c-a558-37243b8f333a/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 BaPb2C2(O3F)2 / R-3m (166) / materials id 560874](https://mdr.nims.go.jp/datasets/8144f80d-e2f3-4a8f-926c-cf84ad8193e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>   6</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ba Pb C O F   1.0     5.1581189199999997    0.0000000000000000    0.0000000000000000    -2.5790594599999999    4.4670620300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.2968323300000009 Ba Pb C O F   3   6   6  18   6Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.1181736800000000   0.0000000000000000  0.0000000000000000  0.2151596600000000   0.3333333300000000  0.6666666700000000  0.4515070100000000   0.6666666700000000  0.3333333300000000  0.5484929900000000   0.0000000000000000  0.0000000000000000  0.7848403400000000   0.3333333300000000  0.6666666700000000  0.8818263200000001   0.3333333300000000  0.6666666700000000  0.2365116600000000   0.3333333300000000  0.6666666700000000  0.0968216700000000   0.0000000000000000  0.0000000000000000  0.5698449999999999   0.0000000000000000  0.0000000000000000  0.4301550000000000   0.6666666700000000  0.3333333300000000  0.9031783300000000   0.6666666700000000  0.3333333300000000  0.7634883400000000   0.4782392700000000  0.5217607300000000  0.2355497400000000   0.1884274000000000  0.8115726000000000  0.0977835900000000   0.4782392700000000  0.9564785500000000  0.2355497400000000   0.1884274000000000  0.3768547800000000  0.0977835900000000   0.6231452200000001  0.8115726000000000  0.0977835900000000   0.0435214500000000  0.5217607300000000  0.2355497400000000   0.1449059400000000  0.8550940600000000  0.5688830700000000   0.8550940600000000  0.1449059400000000  0.4311169300000000   0.1449059400000000  0.2898118900000000  0.5688830700000000   0.8550940600000000  0.7101881100000000  0.4311169300000000   0.2898118900000000  0.1449059400000000  0.4311169300000000   0.7101881100000000  0.8550940600000000  0.5688830700000000   0.8115726000000000  0.1884274000000000  0.9022164100000000   0.5217607300000000  0.4782392700000000  0.7644502600000000   0.8115726000000000  0.6231452200000001  0.9022164100000000   0.5217607300000000  0.0435214500000000  0.7644502600000000   0.9564785500000000  0.4782392700000000  0.7644502600000000   0.3768547800000000  0.1884274000000000  0.9022164100000000   0.6666666700000000  0.3333333300000000  0.0227387600000000   0.0000000000000000  0.0000000000000000  0.3105945700000000   0.3333333300000000  0.6666666700000000  0.3560721000000000   0.6666666700000000  0.3333333300000000  0.6439279000000000   0.0000000000000000  0.0000000000000000  0.6894054300000000   0.3333333300000000  0.6666666700000000  0.9772612400000000vasp-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     4     4     1 0.000 0.000 0.000