# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0282d6e-85cd-4d26-ab5f-d5a2df4538ed/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 P2Pb3O8 / R-3m (166) / materials id 22750](https://mdr.nims.go.jp/datasets/5a8df7de-fbf8-4175-ac6a-aeb907fac25a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   9</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 P Pb   1.0     5.4578638100000001    0.0000000000000000    0.0000000000000000    -2.7289319000000001    4.7266487100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.1668456200000001 O P Pb  24   6   9Direct   0.6899055199999999  0.8449527500000000  0.5695716000000000   0.1550472500000000  0.3100944800000000  0.5695716000000000   0.1550472500000000  0.8449527500000000  0.5695716000000000   0.8449527500000000  0.1550472500000000  0.4304284000000000   0.3100944800000000  0.1550472500000000  0.4304284000000000   0.6666666700000000  0.3333333300000000  0.6609781400000000   0.3333333300000000  0.6666666700000000  0.3390218600000000   0.8449527500000000  0.6899055199999999  0.4304284000000000   0.3565721800000000  0.1782860900000000  0.9029049300000000   0.8217139099999999  0.6434278200000000  0.9029049300000000   0.8217139099999999  0.1782860900000000  0.9029049300000000   0.5116194199999999  0.4883805800000000  0.7637617300000000   0.9767611500000000  0.4883805800000000  0.7637617300000000   0.3333333300000000  0.6666666700000000  0.9943114800000000   0.0000000000000000  0.0000000000000000  0.6723551900000000   0.5116194199999999  0.0232388500000000  0.7637617300000000   0.0232388500000000  0.5116194199999999  0.2362382700000000   0.4883805800000000  0.9767611500000000  0.2362382700000000   0.4883805800000000  0.5116194199999999  0.2362382700000000   0.1782860900000000  0.8217139099999999  0.0970950700000000   0.6434278200000000  0.8217139099999999  0.0970950700000000   0.0000000000000000  0.0000000000000000  0.3276448100000000   0.6666666700000000  0.3333333300000000  0.0056885200000000   0.1782860900000000  0.3565721800000000  0.0970950700000000   0.0000000000000000  0.0000000000000000  0.5958168300000000   0.0000000000000000  0.0000000000000000  0.4041831700000000   0.6666666700000000  0.3333333300000000  0.9291501600000001   0.6666666700000000  0.3333333300000000  0.7375165000000000   0.3333333300000000  0.6666666700000000  0.2624835000000000   0.3333333300000000  0.6666666700000000  0.0708498400000000   0.3333333300000000  0.6666666700000000  0.4556854700000000   0.6666666700000000  0.3333333300000000  0.5443145300000001   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.7890188100000000   0.3333333300000000  0.6666666700000000  0.8776478599999999   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.1223521400000000   0.0000000000000000  0.0000000000000000  0.2109811900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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