# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f851f889-c092-4a1c-9a52-7bbd1784307c/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 Ti5ZnBi2(Pb2O9)2 / Cm (8) / materials id 695325](https://mdr.nims.go.jp/datasets/2ae02abb-cb77-4092-92b9-302c98b6b668)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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>  72</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 Ti Zn Bi Pb O   1.0    10.5374175599999997    0.0000000000000000    0.0207724700000000     0.0000000000000000    5.3876537100000004    0.0000000000000000    -2.3561441900000002    0.0000000000000000   13.8642654000000007 Ti Zn Bi Pb O  10   2   4   8  36Direct   0.6555730900000001  0.0000000000000000  0.9168444900000000   0.9887333600000000  0.0000000000000000  0.7545207100000000   0.8222685500000000  0.5000000000000000  0.5859210600000000   0.6520510500000001  0.0000000000000000  0.4196280600000000   0.8245278200000000  0.5000000000000000  0.0859432700000000   0.1555730900000000  0.5000000000000000  0.9168444900000000   0.4887333600000000  0.5000000000000000  0.7545207100000000   0.3222685500000000  0.0000000000000000  0.5859210600000000   0.1520510500000000  0.5000000000000000  0.4196280600000000   0.3245278200000000  0.0000000000000000  0.0859432700000000   0.5148521900000000  0.5000000000000000  0.2532999900000000   0.0148521900000000  0.0000000000000000  0.2532999900000000   0.8488822200000000  0.5000000000000000  0.3153304900000000   0.6987355100000000  0.0000000000000000  0.1637669300000000   0.3488822200000000  0.0000000000000000  0.3153304900000000   0.1987355100000000  0.5000000000000000  0.1637669300000000   0.5118974300000000  0.5000000000000000  0.0044499000000000   0.8375960800000000  0.5000000000000000  0.8282579400000000   0.6708944800000001  0.0000000000000000  0.6612395600000001   0.5014751800000000  0.5000000000000000  0.4931533100000000   0.0118974300000000  0.0000000000000000  0.0044499000000000   0.3375960800000000  0.0000000000000000  0.8282579400000000   0.1708944800000000  0.5000000000000000  0.6612395600000001   0.0014751800000000  0.0000000000000000  0.4931533100000000   0.5396931600000000  0.2524779900000000  0.8573131899999999   0.7850554300000000  0.0000000000000000  0.8530823199999999   0.5396931600000000  0.7475220100000000  0.8573131899999999   0.6194611900000000  0.5000000000000000  0.6916821799999999   0.8719558199999999  0.2514088800000000  0.6892276500000001   0.8719558199999999  0.7485911199999999  0.6892276500000001   0.7054059100000001  0.7498726499999999  0.5205007300000000   0.9519944100000000  0.5000000000000000  0.5230293900000000   0.7054059100000001  0.2501273500000000  0.5205007300000000   0.5290231800000000  0.2407775000000000  0.3598552100000000   0.7689143200000000  0.0000000000000000  0.3414333000000000   0.5290231800000000  0.7592225000000000  0.3598552100000000   0.8757215800000000  0.2503023000000000  0.1887655900000000   0.6574393800000000  0.5000000000000000  0.1849699500000000   0.8757215800000000  0.7496977000000000  0.1887655900000000   0.7112874400000000  0.7579474200000000  0.0226977300000000   0.9609408300000000  0.5000000000000000  0.0279939600000000   0.7112874400000000  0.2420525800000000  0.0226977300000000   0.0396931600000000  0.7524779900000000  0.8573131899999999   0.2850554300000000  0.5000000000000000  0.8530823199999999   0.0396931600000000  0.2475220100000000  0.8573131899999999   0.1194611900000000  0.0000000000000000  0.6916821799999999   0.3719558200000000  0.7514088800000001  0.6892276500000001   0.3719558200000000  0.2485911200000000  0.6892276500000001   0.2054059100000000  0.2498726500000000  0.5205007300000000   0.4519944100000000  0.0000000000000000  0.5230293900000000   0.2054059100000000  0.7501273500000000  0.5205007300000000   0.0290231800000000  0.7407775000000000  0.3598552100000000   0.2689143200000000  0.5000000000000000  0.3414333000000000   0.0290231800000000  0.2592225000000000  0.3598552100000000   0.3757215800000000  0.7503023000000000  0.1887655900000000   0.1574393800000000  0.0000000000000000  0.1849699500000000   0.3757215800000000  0.2496977000000000  0.1887655900000000   0.2112874400000000  0.2579474200000000  0.0226977300000000   0.4609408300000000  0.0000000000000000  0.0279939600000000   0.2112874400000000  0.7420525800000000  0.0226977300000000vasp-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     4     1 0.000 0.000 0.000