# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b7b07df0-6dc3-4f8d-82e7-320b56d389ca/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 Al3Pb5F19 / I4/mcm (140) / materials id 557911](https://mdr.nims.go.jp/datasets/a55a4b69-ef3d-4fff-8d14-ec629fd404ed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  20</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  76</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 F   1.0    14.2797135399999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.2797135399999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2682846400000001 Al Pb F  12  20  76Direct   0.8339348300000000  0.3339348300000000  0.0000000000000000   0.8339348300000000  0.6660651700000000  0.5000000000000000   0.1660651700000000  0.6660651700000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.1660651700000000  0.3339348300000000  0.5000000000000000   0.3339348300000000  0.8339348300000000  0.5000000000000000   0.3339348300000000  0.1660651700000000  0.0000000000000000   0.6660651700000000  0.1660651700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6660651700000000  0.8339348300000000  0.0000000000000000   0.7286574200000000  0.5698037700000000  0.0000000000000000   0.2713425800000000  0.4301962300000000  0.0000000000000000   0.9301962300000000  0.2286574200000000  0.5000000000000000   0.7286574200000000  0.4301962300000000  0.5000000000000000   0.0698037700000000  0.2286574200000000  0.0000000000000000   0.9301962300000000  0.7713425800000000  0.0000000000000000   0.0698037700000000  0.7713425800000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2713425800000000  0.5698037700000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2286574200000000  0.0698037700000000  0.5000000000000000   0.7713425800000000  0.9301962300000000  0.5000000000000000   0.4301962300000000  0.7286574200000000  0.0000000000000000   0.2286574200000000  0.9301962300000000  0.0000000000000000   0.5698037700000000  0.7286574200000000  0.5000000000000000   0.4301962300000000  0.2713425800000000  0.5000000000000000   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0.7252993700000000  0.8277584000000000   0.4108220600000000  0.5891779400000000  0.7500000000000000   0.7553802000000001  0.7446197999999999  0.0000000000000000   0.9238585800000000  0.4238585800000000  0.0000000000000000   0.9046640400000000  0.7252993700000000  0.6722416000000000   0.7553802000000001  0.2553802000000000  0.5000000000000000   0.9046640400000000  0.2747006300000000  0.1722416000000000   0.4108220600000000  0.4108220600000000  0.7500000000000000   0.7747006300000000  0.5953359600000000  0.3277584000000000   0.1064720800000000  0.6064720800000001  0.5000000000000000   0.7747006300000000  0.5953359600000000  0.6722416000000000   0.2252993700000000  0.4046640400000000  0.3277584000000000   0.4108220600000000  0.4108220600000000  0.2500000000000000   0.2252993700000000  0.5953359600000000  0.1722416000000000   0.0891779400000000  0.0891779400000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2252993700000000  0.4046640400000000  0.6722416000000000   0.0761414200000000  0.4238585800000000  0.5000000000000000   0.0953359600000000  0.7252993700000000  0.1722416000000000   0.0761414200000000  0.5761414200000000  0.0000000000000000   0.7747006300000000  0.4046640400000000  0.1722416000000000   0.9046640400000000  0.2747006300000000  0.8277584000000000   0.8935279200000000  0.6064720800000001  0.0000000000000000   0.1064720800000000  0.3935279200000000  0.0000000000000000   0.8935279200000000  0.3935279200000000  0.5000000000000000   0.2446198000000000  0.2553802000000000  0.0000000000000000   0.5891779400000000  0.4108220600000000  0.7500000000000000   0.5891779400000000  0.5891779400000000  0.2500000000000000   0.4046640400000000  0.2252993700000000  0.8277584000000000   0.7446197999999999  0.2446198000000000  0.0000000000000000   0.5953359600000000  0.7747006300000000  0.8277584000000000   0.4238585800000000  0.0761414200000000  0.0000000000000000   0.5891779400000000  0.4108220600000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5953359600000000  0.7747006300000000  0.1722416000000000   0.2747006300000000  0.9046640400000000  0.3277584000000000   0.7252993700000000  0.0953359600000000  0.3277584000000000   0.9108220600000000  0.0891779400000000  0.7500000000000000   0.5953359600000000  0.2252993700000000  0.3277584000000000   0.9108220600000000  0.0891779400000000  0.2500000000000000   0.2553802000000000  0.2446198000000000  0.5000000000000000   0.4238585800000000  0.9238585800000000  0.5000000000000000   0.4046640400000000  0.2252993700000000  0.1722416000000000   0.2553802000000000  0.7553802000000001  0.0000000000000000   0.4046640400000000  0.7747006300000000  0.6722416000000000   0.9108220600000000  0.9108220600000000  0.2500000000000000   0.2747006300000000  0.0953359600000000  0.8277584000000000   0.6064720800000001  0.1064720800000000  0.0000000000000000   0.2747006300000000  0.0953359600000000  0.1722416000000000   0.7252993700000000  0.9046640400000000  0.8277584000000000   0.9108220600000000  0.9108220600000000  0.7500000000000000   0.7252993700000000  0.0953359600000000  0.6722416000000000   0.5891779400000000  0.5891779400000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7252993700000000  0.9046640400000000  0.1722416000000000   0.5761414200000000  0.9238585800000000  0.0000000000000000   0.5953359600000000  0.2252993700000000  0.6722416000000000   0.5761414200000000  0.0761414200000000  0.5000000000000000   0.2747006300000000  0.9046640400000000  0.6722416000000000   0.4046640400000000  0.7747006300000000  0.3277584000000000   0.3935279200000000  0.1064720800000000  0.5000000000000000   0.6064720800000001  0.8935279200000000  0.5000000000000000   0.3935279200000000  0.8935279200000000  0.0000000000000000   0.7446197999999999  0.7553802000000001  0.5000000000000000vasp-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     3 0.000 0.000 0.000