# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60e1d120-5fb2-4f54-ab74-5a590ef8084a/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 / C2/c (15) / materials id 505799](https://mdr.nims.go.jp/datasets/d9b46f81-53c3-41a2-bc6a-2629b94a7f5d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</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 Pb P O   1.0    10.8745058700000001    0.0000000000000000    0.0384507900000000     0.0000000000000000    8.7669230299999992    0.0000000000000000    -3.4446378499999999    0.0000000000000000    8.1446620200000002 Pb P O  12   8  32Direct   0.0000000000000000  0.4164521300000000  0.7500000000000000   0.0000000000000000  0.5835478700000001  0.2500000000000000   0.3534300500000000  0.5468136800000001  0.0638078800000000   0.6465699499999999  0.5468136800000001  0.4361921200000000   0.6465699499999999  0.4531863200000000  0.9361921200000000   0.3534300500000000  0.4531863200000000  0.5638078799999999   0.5000000000000000  0.9164521300000000  0.7500000000000000   0.5000000000000000  0.0835478700000000  0.2500000000000000   0.8534300500000001  0.0468136800000000  0.0638078800000000   0.1465699500000000  0.0468136800000000  0.4361921200000000   0.1465699500000000  0.9531863200000000  0.9361921200000000   0.8534300500000001  0.9531863200000000  0.5638078799999999   0.2104253000000000  0.7013109000000000  0.6995125700000000   0.7895747000000000  0.7013109000000000  0.8004874300000000   0.7895747000000000  0.2986891000000000  0.3004874300000000   0.2104253000000000  0.2986891000000000  0.1995125700000000   0.7104253000000000  0.2013109000000000  0.6995125700000000   0.2895747000000000  0.2013109000000000  0.8004874300000000   0.2895747000000000  0.7986891000000000  0.3004874300000000   0.7104253000000000  0.7986891000000000  0.1995125700000000   0.1543272700000000  0.5793925700000000  0.5614470100000000   0.8456727300000000  0.5793925700000000  0.9385529900000000   0.8456727300000000  0.4206074300000000  0.4385529900000000   0.1543272700000000  0.4206074300000000  0.0614470100000000   0.8302484300000000  0.6575826400000000  0.6544579200000000   0.1697515700000000  0.6575826400000000  0.8455420800000000   0.1697515700000000  0.3424173600000000  0.3455420800000000   0.8302484300000000  0.3424173600000000  0.1544579200000000   0.6539008300000000  0.3622143200000000  0.6429864800000000   0.3460991700000000  0.3622143200000000  0.8570135200000000   0.3460991700000000  0.6377856800000000  0.3570135200000000   0.6539008300000000  0.6377856800000000  0.1429864800000000   0.1347560000000000  0.1968686300000000  0.7385739900000000   0.8652440000000000  0.1968686300000000  0.7614260100000000   0.8652440000000000  0.8031313700000000  0.2614260100000000   0.1347560000000000  0.8031313700000000  0.2385739900000000   0.6543272700000000  0.0793925700000000  0.5614470100000000   0.3456727300000000  0.0793925700000000  0.9385529900000000   0.3456727300000000  0.9206074300000000  0.4385529900000000   0.6543272700000000  0.9206074300000000  0.0614470100000000   0.3302484300000000  0.1575826400000000  0.6544579200000000   0.6697515700000001  0.1575826400000000  0.8455420800000000   0.6697515700000001  0.8424173600000000  0.3455420800000000   0.3302484300000000  0.8424173600000000  0.1544579200000000   0.1539008300000000  0.8622143200000000  0.6429864800000000   0.8460991700000000  0.8622143200000000  0.8570135200000000   0.8460991700000000  0.1377856800000000  0.3570135200000000   0.1539008300000000  0.1377856800000000  0.1429864800000000   0.6347560000000000  0.6968686300000000  0.7385739900000000   0.3652440000000000  0.6968686300000000  0.7614260100000000   0.3652440000000000  0.3031313700000000  0.2614260100000000   0.6347560000000000  0.3031313700000000  0.2385739900000000vasp-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