# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/053f4c48-3dae-4bf0-879b-ab18b91aad18/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 Nb2Bi2PbO9 / Cmc2_1 (36) / materials id 583454](https://mdr.nims.go.jp/datasets/fcb051db-d6c3-43d8-b949-d0c9f339f335)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   8</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 Nb Bi Pb O   1.0    24.9730352800000013    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5852806199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6022832999999999 Nb Bi Pb O   8   8   4  36Direct   0.4147318000000000  0.2516274800000000  0.2287818300000000   0.0852682000000000  0.7516274800000000  0.2287818300000000   0.4147318000000000  0.7483725200000000  0.7287818300000000   0.0852682000000000  0.2483725200000000  0.7287818300000000   0.9147318000000000  0.7516274800000000  0.2287818300000000   0.5852682000000000  0.2516274800000000  0.2287818300000000   0.9147318000000000  0.2483725200000000  0.7287818300000000   0.5852682000000000  0.7483725200000000  0.7287818300000000   0.2003967000000000  0.2817609200000000  0.3043958100000000   0.2003967000000000  0.7182390800000000  0.8043958099999999   0.2996033000000000  0.2182390800000000  0.8043958099999999   0.2996033000000000  0.7817609200000000  0.3043958100000000   0.7003967000000000  0.7817609200000000  0.3043958100000000   0.7003967000000000  0.2182390800000000  0.8043958099999999   0.7996033000000000  0.7182390800000000  0.8043958099999999   0.7996033000000000  0.2817609200000000  0.3043958100000000   0.0000000000000000  0.7518125900000000  0.7494702900000000   0.5000000000000000  0.7481874100000000  0.2494702900000000   0.5000000000000000  0.2518125900000000  0.7494702900000000   0.0000000000000000  0.2481874100000000  0.2494702900000000   0.3412833200000000  0.1760596300000000  0.1968896100000000   0.0692090000000000  0.5228326700000000  0.4748388900000000   0.0885584800000000  0.9644222400000000  0.9215315500000000   0.1587166800000000  0.3239403700000000  0.6968896099999999   0.2478824700000000  0.0130664700000000  0.5226527700000000   0.5000000000000000  0.6983272600000000  0.6883488700000000   0.3412833200000000  0.8239403700000000  0.6968896099999999   0.0885584800000000  0.0355777600000000  0.4215315500000000   0.4307910000000000  0.0228326700000000  0.4748388900000000   0.2521175300000000  0.4869335300000000  0.0226527700000000   0.4114415200000000  0.4644222400000000  0.9215315500000000   0.2478824700000000  0.9869335299999999  0.0226527700000000   0.1587166800000000  0.6760596300000000  0.1968896100000000   0.2521175300000000  0.5130664700000001  0.5226527700000000   0.4114415200000000  0.5355777600000000  0.4215315500000000   0.4307910000000000  0.9771673300000000  0.9748388900000000   0.0000000000000000  0.8016727400000000  0.1883488700000000   0.0692090000000000  0.4771673300000000  0.9748388900000000   0.8412833200000001  0.6760596300000000  0.1968896100000000   0.5692090000000001  0.0228326700000000  0.4748388900000000   0.5885584800000000  0.4644222400000000  0.9215315500000000   0.6587166799999999  0.8239403700000000  0.6968896099999999   0.7478824700000000  0.5130664700000001  0.5226527700000000   0.0000000000000000  0.1983272600000000  0.6883488700000000   0.8412833200000001  0.3239403700000000  0.6968896099999999   0.5885584800000000  0.5355777600000000  0.4215315500000000   0.9307910000000000  0.5228326700000000  0.4748388900000000   0.7521175300000000  0.9869335299999999  0.0226527700000000   0.9114415200000000  0.9644222400000000  0.9215315500000000   0.7478824700000000  0.4869335300000000  0.0226527700000000   0.6587166799999999  0.1760596300000000  0.1968896100000000   0.7521175300000000  0.0130664700000000  0.5226527700000000   0.9114415200000000  0.0355777600000000  0.4215315500000000   0.9307910000000000  0.4771673300000000  0.9748388900000000   0.5000000000000000  0.3016727400000000  0.1883488700000000   0.5692090000000001  0.9771673300000000  0.9748388900000000vasp-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     4     4 0.000 0.000 0.000