# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb5b9634-cba8-45d8-aa0e-bd398b0d45df/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 AlPO4 / F-43m (216) / materials id 37990](https://mdr.nims.go.jp/datasets/f18d22c6-e4fb-4ffd-a866-6eb99e28b44c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  20</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 Al O P   1.0    13.7986936599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.7986936599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7986936599999996 Al O P  20  80  20Direct   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.3861098400000000  0.1138901600000000  0.3861098400000000   0.3861098400000000  0.3861098400000000  0.1138901600000000   0.1138901600000000  0.1138901600000000  0.1138901600000000   0.1138901600000000  0.3861098400000000  0.3861098400000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.3861098400000000  0.6138901600000000  0.8861098400000000   0.3861098400000000  0.8861098400000000  0.6138901600000000   0.1138901600000000  0.6138901600000000  0.6138901600000000   0.1138901600000000  0.8861098400000000  0.8861098400000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.8861098400000000  0.1138901600000000  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0.4919286100000000  0.8628184500000000   0.8138562800000000  0.6861437200000000  0.3138562800000000   0.3628184500000000  0.3628184500000000  0.9919286100000000   0.8138562800000000  0.8138562800000000  0.1861437200000000   0.6861437200000000  0.6861437200000000  0.1861437200000000   0.6861437200000000  0.8138562800000000  0.3138562800000000   0.4919286100000000  0.3628184500000000  0.8628184500000000   0.8853704900000000  0.6146295100000000  0.6146295100000000   0.6146295100000000  0.6146295100000000  0.8853704900000000   0.8853704900000000  0.8853704900000000  0.8853704900000000   0.6146295100000000  0.8853704900000000  0.6146295100000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.8853704900000000  0.1146295100000000  0.1146295100000000   0.6146295100000000  0.1146295100000000  0.3853704900000000   0.8853704900000000  0.3853704900000000  0.3853704900000000   0.6146295100000000  0.3853704900000000  0.1146295100000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.3853704900000000  0.6146295100000000  0.1146295100000000   0.1146295100000000  0.6146295100000000  0.3853704900000000   0.3853704900000000  0.8853704900000000  0.3853704900000000   0.1146295100000000  0.8853704900000000  0.1146295100000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.3853704900000000  0.1146295100000000  0.6146295100000000   0.1146295100000000  0.1146295100000000  0.8853704900000000   0.3853704900000000  0.3853704900000000  0.8853704900000000   0.1146295100000000  0.3853704900000000  0.6146295100000000   0.7500000000000000  0.7500000000000000  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     1     1     1 0.000 0.000 0.000