# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04ebd121-1487-4c1a-97bb-93ac6ac13988/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 Ba7Pb17O24 / Pm (6) / materials id 758059](https://mdr.nims.go.jp/datasets/ce2d2e16-ee8b-4468-ab6e-f933538015e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  14</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  34</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 = 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 O   1.0     7.7077123900000002    0.0000000000000000    0.0485411400000000     0.0000000000000000   18.7572261800000000    0.0000000000000000    -3.7246360200000002    0.0000000000000000    6.8619902200000000 Ba Pb O   7  17  24Direct   0.6675724599999999  0.0000000000000000  0.3690070400000000   0.6681670300000000  0.6624820800000000  0.3349852700000000   0.6681670300000000  0.3375179200000000  0.3349852700000000   0.3331834800000000  0.5000000000000000  0.6648143300000000   0.3299789000000000  0.1656810900000000  0.6550148300000000   0.3299789000000000  0.8343189100000000  0.6550148300000000   0.6675640800000000  0.0000000000000000  0.8802653300000000   0.3432908500000000  0.5000000000000000  0.1725580500000000   0.3472592400000000  0.8318084400000000  0.1557592600000000   0.3472592400000000  0.1681915600000000  0.1557592600000000   0.8339750200000000  0.5000000000000000  0.1673031800000000   0.8366568000000000  0.1735674100000000  0.1722348400000000   0.8366568000000000  0.8264325900000000  0.1722348400000000   0.8313777200000000  0.5000000000000000  0.6491697900000000   0.8166283700000000  0.1728100900000000  0.6485836600000000   0.8166283700000000  0.8271899100000000  0.6485836600000000   0.1804675100000000  0.6640857000000000  0.3479472100000000   0.1804675100000000  0.3359143000000000  0.3479472100000000   0.1621927800000000  0.0000000000000000  0.3516120300000000   0.1733603700000000  0.6652902400000000  0.8373129699999999   0.1922453000000000  0.0000000000000000  0.8701116400000000   0.1733603700000000  0.3347097600000000  0.8373129699999999   0.6488781400000000  0.3360051400000000  0.8265174500000000   0.6488781400000000  0.6639948600000001  0.8265174500000000   0.3968259200000000  0.5849552000000000  0.0102760800000000   0.3844026700000000  0.2470827600000000  0.9689578100000000   0.4265924400000000  0.9197099000000000  0.0143642700000000   0.3844026700000000  0.7529172399999999  0.9689578100000000   0.3968259200000000  0.4150448000000000  0.0102760800000000   0.4265924400000000  0.0802901000000000  0.0143642700000000   0.6636948400000000  0.8140622700000000  0.3271710900000000   0.6636948400000000  0.1859377300000000  0.3271710900000000   0.6653650700000000  0.5000000000000000  0.3291945200000000   0.9649476200000000  0.0813874900000000  0.3632745300000000   0.0231122500000000  0.7513653200000000  0.4001233400000000   0.9910854000000000  0.5837631000000000  0.3809737100000000   0.0231122500000000  0.2486346800000000  0.4001233400000000   0.9910854000000000  0.4162369000000000  0.3809737100000000   0.9649476200000000  0.9186125100000000  0.3632745300000000   0.3267680400000000  0.6516732300000000  0.6645961400000000   0.3017441800000000  0.0000000000000000  0.6616759100000000   0.3267680400000000  0.3483267700000000  0.6645961400000000   0.6158853000000000  0.4170305000000000  0.6079750400000000   0.5915876500000000  0.7474396000000000  0.6107055100000001   0.6158853000000000  0.5829694999999999  0.6079750400000000   0.6144445300000000  0.0878410000000000  0.6153696100000000   0.6144445300000000  0.9121589999999999  0.6153696100000000   0.5915876500000000  0.2525604000000000  0.6107055100000001vasp-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     3     1     3 0.000 0.000 0.000