# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c44685f-536a-4716-a4a0-6649b1456eed/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 Al12PbO19 / P6_3mc (186) / materials id 757333](https://mdr.nims.go.jp/datasets/992f81a5-5b1f-4bfb-88ce-513e52363515)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   2</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  38</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 Al Pb O   1.0     5.5911139600000004    0.0000000000000000    0.0000000000000000    -2.7955569800000002    4.8420467199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.0181055400000005 Al Pb O  24   2  38Direct   0.1689121300000000  0.3378242600000000  0.8918630400000001   0.1673958600000000  0.3347917300000000  0.6087159400000000   0.3333333300000000  0.6666666700000000  0.0286361100000000   0.3333333300000000  0.6666666700000000  0.1910590400000000   0.3333333300000000  0.6666666700000000  0.3099707600000000   0.6652082699999999  0.8326041399999999  0.6087159400000000   0.0000000000000000  0.0000000000000000  0.0002257200000000   0.0000000000000000  0.0000000000000000  0.2585000900000000   0.0000000000000000  0.0000000000000000  0.5002257200000000   0.0000000000000000  0.0000000000000000  0.7585000900000000   0.3333333300000000  0.6666666700000000  0.4713547000000000   0.6621757400000000  0.8310878700000000  0.8918630400000001   0.1673958600000000  0.8326041399999999  0.6087159400000000   0.1689121300000000  0.8310878700000000  0.8918630400000001   0.8326041399999999  0.1673958600000000  0.1087159400000000   0.8310878700000000  0.1689121300000000  0.3918630400000000   0.6666666700000000  0.3333333300000000  0.8099707600000000   0.6666666700000000  0.3333333300000000  0.6910590400000001   0.3378242600000000  0.1689121300000000  0.3918630400000000   0.3347917300000000  0.1673958600000000  0.1087159400000000   0.6666666700000000  0.3333333300000000  0.5286361100000000   0.6666666700000000  0.3333333300000000  0.9713547000000000   0.8326041399999999  0.6652082699999999  0.1087159400000000   0.8310878700000000  0.6621757400000000  0.3918630400000000   0.3333333300000000  0.6666666700000000  0.7470357500000000   0.6666666700000000  0.3333333300000000  0.2470357500000000   0.1549794300000000  0.3099588600000000  0.0515521500000000   0.1540388000000000  0.3080776000000000  0.4477818600000000   0.4989314500000000  0.5010685499999998  0.8529493700000000   0.4985783000000000  0.5014217000000001  0.6479300200000000   0.1820918400000000  0.3641836900000000  0.2508535600000000   0.6919223999999999  0.8459612000000000  0.4477818600000000   0.3333333300000000  0.6666666700000000  0.5541690400000000   0.0000000000000000  0.0000000000000000  0.1479682700000000   0.0000000000000000  0.0000000000000000  0.3495819700000000   0.6358163100000001  0.8179081600000000  0.2508535600000000   0.0000000000000000  0.0000000000000000  0.6479682700000000   0.0000000000000000  0.0000000000000000  0.8495819700000000   0.3333333300000000  0.6666666700000000  0.9459124200000000   0.6900411399999999  0.8450205700000000  0.0515521500000000   0.0028434000000000  0.5014217000000001  0.6479300200000000   0.0021371000000000  0.5010685499999998  0.8529493700000000   0.1820918400000000  0.8179081600000000  0.2508535600000000   0.8450205700000000  0.1549794300000000  0.5515521500000000   0.8459612000000000  0.1540388000000000  0.9477818600000000   0.4985783000000000  0.9971565999999999  0.6479300200000000   0.4989314500000000  0.9978629000000000  0.8529493700000000   0.5010685499999998  0.0021371000000000  0.3529493700000000   0.5014217000000001  0.0028434000000000  0.1479300200000000   0.1549794300000000  0.8450205700000000  0.0515521500000000   0.1540388000000000  0.8459612000000000  0.4477818600000000   0.8179081600000000  0.1820918400000000  0.7508535600000000   0.9978629000000000  0.4989314500000000  0.3529493700000000   0.6666666700000000  0.3333333300000000  0.4459124200000000   0.3641836900000000  0.1820918400000000  0.7508535600000000   0.6666666700000000  0.3333333300000000  0.0541690400000000   0.3080776000000000  0.1540388000000000  0.9477818600000000   0.9971565999999999  0.4985783000000000  0.1479300200000000   0.3099588600000000  0.1549794300000000  0.5515521500000000   0.8179081600000000  0.6358163100000001  0.7508535600000000   0.5014217000000001  0.4985783000000000  0.1479300200000000   0.5010685499999998  0.4989314500000000  0.3529493700000000   0.8459612000000000  0.6919223999999999  0.9477818600000000   0.8450205700000000  0.6900411399999999  0.5515521500000000vasp-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