# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19e4583e-15fd-4593-97c3-802d09704547/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 BiP3Pb4O13 / Pnma (62) / materials id 559583](https://mdr.nims.go.jp/datasets/9caec88b-a37f-40d2-8f26-ba36faf8f8cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  52</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 P Pb O   1.0    13.1767734000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0656227900000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4914729100000006 Bi P Pb O   4  12  16  52Direct   0.7289093200000001  0.2500000000000000  0.7113874400000000   0.2710906800000000  0.7500000000000000  0.2886125600000000   0.7710906800000000  0.7500000000000000  0.2113874400000000   0.2289093200000000  0.2500000000000000  0.7886125600000000   0.8286543399999999  0.4624267300000000  0.4311276200000000   0.6713456600000001  0.5375732700000000  0.9311276200000000   0.3286543400000000  0.4624267300000000  0.0688723800000000   0.5147225400000000  0.2500000000000000  0.5905818700000001   0.9852774600000000  0.7500000000000000  0.0905818700000000   0.6713456600000001  0.9624267300000000  0.9311276200000000   0.0147225400000000  0.2500000000000000  0.9094181300000000   0.8286543399999999  0.0375732700000000  0.4311276200000000   0.4852774600000000  0.7500000000000000  0.4094181300000000   0.1713456600000000  0.5375732700000000  0.5688723800000000   0.3286543400000000  0.0375732700000000  0.0688723800000000   0.1713456600000000  0.9624267300000000  0.5688723800000000   0.7740095100000000  0.2500000000000000  0.1365311200000000   0.0674401400000000  0.0590046100000000  0.1991409600000000   0.5674401400000000  0.4409953900000000  0.3008590400000000   0.0143401300000000  0.2500000000000000  0.5299360700000000   0.5143401300000000  0.2500000000000000  0.9700639300000000   0.9325598600000000  0.9409953900000000  0.8008590400000000   0.9325598600000000  0.5590046100000000  0.8008590400000000   0.2740095100000000  0.2500000000000000  0.3634688800000000   0.4325598600000000  0.5590046100000000  0.6991409600000000   0.9856598700000000  0.7500000000000000  0.4700639300000000   0.2259904900000000  0.7500000000000000  0.8634688800000000   0.7259904900000000  0.7500000000000000  0.6365311200000000   0.4325598600000000  0.9409953900000000  0.6991409600000000   0.4856598700000000  0.7500000000000000  0.0299360700000000   0.5674401400000000  0.0590046100000000  0.3008590400000000   0.0674401400000000  0.4409953900000000  0.1991409600000000   0.5629642000000000  0.5788507800000000  0.8842928100000000   0.7507754900000000  0.8922164299999999  0.8386133300000000   0.9158443100000000  0.6282304100000000  0.1283552300000000   0.5052547400000000  0.7500000000000000  0.5716757700000000   0.6829773400000000  0.5754148200000000  0.0893843600000000   0.1829773400000000  0.5754148200000000  0.4106156400000000   0.8144256000000000  0.6162621800000000  0.4174303800000000   0.6855743999999999  0.3837378200000000  0.9174303800000000   0.4158443100000000  0.6282304100000000  0.3716447700000000   0.0841556900000000  0.1282304100000000  0.8716447700000001   0.9130484800000001  0.2500000000000000  0.8305737800000000   0.5629642000000000  0.9211492200000000  0.8842928100000000   0.5869515199999999  0.7500000000000000  0.3305737800000000   0.9947452600000000  0.2500000000000000  0.0716757700000000   0.4370358000000000  0.0788507800000000  0.1157071900000000   0.2492245100000000  0.3922164300000000  0.1613866700000000   0.3170226600000000  0.0754148200000000  0.9106156400000001   0.8170226600000000  0.0754148200000000  0.5893843599999999   0.1048397400000000  0.2500000000000000  0.3280575100000000   0.3170226600000000  0.4245851800000000  0.9106156400000001   0.4370358000000000  0.4211492200000000  0.1157071900000000   0.6048397400000001  0.2500000000000000  0.1719424900000000   0.7492245100000000  0.3922164300000000  0.3386133300000000   0.2492245100000000  0.1077835700000000  0.1613866700000000   0.4158443100000000  0.8717695900000000  0.3716447700000000   0.3951602600000000  0.7500000000000000  0.8280575100000001   0.1855744000000000  0.3837378200000000  0.5825696200000000   0.6829773400000000  0.9245851800000000  0.0893843600000000   0.0629642000000000  0.9211492200000000  0.6157071900000000   0.4947452600000000  0.2500000000000000  0.4283242300000000   0.9370358000000000  0.4211492200000000  0.3842928100000000   0.5841556900000000  0.1282304100000000  0.6283552299999999   0.9370358000000000  0.0788507800000000  0.3842928100000000   0.0052547400000000  0.7500000000000000  0.9283242300000000   0.2507754900000000  0.6077835700000001  0.6613866700000000   0.1855744000000000  0.1162621800000000  0.5825696200000000   0.4130484800000000  0.2500000000000000  0.6694262200000001   0.6855743999999999  0.1162621800000000  0.9174303800000000   0.5841556900000000  0.3717695900000000  0.6283552299999999   0.3144256000000000  0.6162621800000000  0.0825696200000000   0.3144256000000000  0.8837378200000000  0.0825696200000000   0.7492245100000000  0.1077835700000000  0.3386133300000000   0.0629642000000000  0.5788507800000000  0.6157071900000000   0.2507754900000000  0.8922164299999999  0.6613866700000000   0.0841556900000000  0.3717695900000000  0.8716447700000001   0.8951602600000000  0.7500000000000000  0.6719424899999999   0.8170226600000000  0.4245851800000000  0.5893843599999999   0.7507754900000000  0.6077835700000001  0.8386133300000000   0.0869515200000000  0.7500000000000000  0.1694262200000000   0.8144256000000000  0.8837378200000000  0.4174303800000000   0.1829773400000000  0.9245851800000000  0.4106156400000000   0.9158443100000000  0.8717695900000000  0.1283552300000000vasp-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     1     2     2 0.000 0.000 0.000