# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d239e046-c9fb-4c37-acf2-506e0b25029c/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 Al8(Pb3O7)3 / Pa-3 (205) / materials id 13875](https://mdr.nims.go.jp/datasets/4470e833-8866-4858-beb6-2174f5e3ff95)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  36</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 O Al Pb   1.0    13.2655888100000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.2655888100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2655888100000006 O Al Pb  84  32  36Direct   0.0503951400000000  0.0529032800000000  0.2051455700000000   0.2051455700000000  0.0503951400000000  0.0529032800000000   0.0529032800000000  0.2051455700000000  0.0503951400000000   0.4470967200000000  0.7948544300000000  0.5503951400000000   0.7051455700000000  0.4496048600000000  0.9470967200000000   0.9470967200000000  0.7051455700000000  0.4496048600000000   0.2948544300000000  0.9496048600000000  0.5529032800000000   0.7948544300000000  0.5503951400000000  0.4470967200000000   0.5529032800000000  0.2948544300000000  0.9496048600000000   0.5503951400000000  0.4470967200000000  0.7948544300000000   0.9496048600000000  0.5529032800000000  0.2948544300000000   0.4496048600000000  0.9470967200000000  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0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2237140500000000  0.2237140500000000  0.2237140500000000   0.2762859500000000  0.7762859500000000  0.7237140500000000   0.7237140500000000  0.2762859500000000  0.7762859500000000   0.7762859500000000  0.7237140500000000  0.2762859500000000   0.7762859500000000  0.7762859500000000  0.7762859500000000   0.7237140500000000  0.2237140500000000  0.2762859500000000   0.2762859500000000  0.7237140500000000  0.2237140500000000   0.2237140500000000  0.2762859500000000  0.7237140500000000vasp-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     1     1 0.000 0.000 0.000