# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66679800-92a5-4258-9d5f-03489fc26034/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 Al2Si2Pb2O9 / Pbcn (60) / materials id 561246](https://mdr.nims.go.jp/datasets/c0a3339c-bec6-4549-af43-c36e9cd279f5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Al Si Pb O   1.0     6.8939927399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7113593999999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7662182800000004 Al Si Pb O   8   8   8  36Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8535601600000000  0.2500000000000000   0.0000000000000000  0.3535601600000000  0.2500000000000000   0.5000000000000000  0.1464398400000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.6464398400000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7174269700000000  0.5883260299999999  0.2517101000000000   0.2174269700000000  0.0883260300000000  0.2482899000000000   0.2825730300000000  0.4116739700000000  0.7482899000000001   0.2174269700000000  0.9116739700000001  0.7482899000000001   0.7174269700000000  0.4116739700000000  0.7517100999999999   0.2825730300000000  0.5883260299999999  0.2482899000000000   0.7825730300000000  0.9116739700000001  0.7517100999999999   0.7825730300000000  0.0883260300000000  0.2517101000000000   0.0471249100000000  0.1954417600000000  0.5487010400000000   0.0471249100000000  0.8045582400000000  0.0487010400000000   0.4528750900000000  0.3045582400000000  0.0487010400000000   0.5471249100000000  0.6954417600000000  0.9512989600000000   0.9528750900000000  0.1954417600000000  0.9512989600000000   0.5471249100000000  0.3045582400000000  0.4512989600000000   0.9528750900000000  0.8045582400000000  0.4512989600000000   0.4528750900000000  0.6954417600000000  0.5487010400000000   0.6917966900000000  0.8933470000000000  0.9051002600000000   0.3878887800000000  0.1415102000000000  0.5772337800000000   0.3082033100000000  0.8933470000000000  0.5948997400000000   0.6121112200000001  0.8584898000000000  0.4227662200000000   0.5000000000000000  0.4787722900000000  0.7500000000000000   0.8878887800000000  0.3584898000000000  0.4227662200000000   0.3489305300000000  0.0080857300000000  0.8367219800000000   0.3082033100000000  0.1066530000000000  0.0948997400000000   0.6845103299999999  0.7267304999999999  0.1828482100000000   0.1845103300000000  0.7732695000000001  0.8171517900000000   0.3489305300000000  0.9919142700000000  0.3367219800000000   0.1510694700000000  0.5080857300000000  0.8367219800000000   0.1121112200000000  0.3584898000000000  0.0772337800000000   0.8489305300000000  0.5080857300000000  0.6632780200000000   0.6845103299999999  0.2732695000000000  0.6828482100000000   0.3154896700000000  0.7267304999999999  0.3171517900000000   0.1917966900000000  0.6066530000000000  0.0948997400000000   0.3154896700000000  0.2732695000000000  0.8171517900000000   0.1845103300000000  0.2267305000000000  0.3171517900000000   0.3878887800000000  0.8584898000000000  0.0772337800000000   0.0000000000000000  0.9787722900000000  0.7500000000000000   0.8878887800000000  0.6415101999999999  0.9227662200000000   0.8489305300000000  0.4919142700000000  0.1632780200000000   0.1121112200000000  0.6415101999999999  0.5772337800000000   0.8082033100000000  0.6066530000000000  0.4051002600000000   0.1510694700000000  0.4919142700000000  0.3367219800000000   0.6121112200000001  0.1415102000000000  0.9227662200000000   0.1917966900000000  0.3933470000000000  0.5948997400000000   0.6917966900000000  0.1066530000000000  0.4051002600000000   0.8154896700000001  0.7732695000000001  0.6828482100000000   0.8082033100000000  0.3933470000000000  0.9051002600000000   0.6510694699999999  0.9919142700000000  0.1632780200000000   0.6510694699999999  0.0080857300000000  0.6632780200000000   0.0000000000000000  0.0212277100000000  0.2500000000000000   0.8154896700000001  0.2267305000000000  0.1828482100000000   0.5000000000000000  0.5212277100000000  0.2500000000000000vasp-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     3     2     2 0.000 0.000 0.000