# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db019faa-835e-4efb-a664-b4f165228925/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 Al(PO3)3 / I-43d (220) / materials id 14011](https://mdr.nims.go.jp/datasets/8fe84490-a485-4e5b-a17f-85def8afdbbf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 144</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</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 O Al P   1.0    13.8102326000000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8102326000000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8102326000000009 O Al P 144  16  48Direct   0.4407582300000000  0.5175157100000001  0.3619287000000000   0.3619287000000000  0.5592417700000001  0.9824842900000000   0.9824842900000000  0.3619287000000000  0.5592417700000001   0.0592417700000000  0.4824842900000000  0.8619287000000000   0.1380713000000000  0.5592417700000001  0.0175157100000000   0.4824842900000000  0.1380713000000000  0.4407582300000000   0.7675157100000000  0.6907582299999999  0.6119287000000000   0.7675157100000000  0.3092417700000000  0.8880713000000000   0.7324842899999999  0.6907582299999999  0.3880713000000000   0.3880713000000000  0.7324842899999999  0.6907582299999999   0.8092417700000000  0.3880713000000000  0.2675157100000000   0.6907582299999999  0.3880713000000000  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0.6692919700000000vasp-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