# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17a2bc62-3d5c-4813-b24e-1ef0ff2044a1/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 LuAl3(PbO4)2 / Pn-3m (224) / materials id 14760](https://mdr.nims.go.jp/datasets/19e38223-bff9-483a-8a6e-a532e2de39a8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>   8</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 Lu Pb   1.0     9.3798245300000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3798245300000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3798245300000005 O Al Lu Pb  32  12   4   8Direct   0.5160812900000000  0.1622651500000000  0.1622651500000000   0.5160812900000000  0.8377348500000000  0.8377348500000000   0.1622651500000000  0.1622651500000000  0.5160812900000000   0.8377348500000000  0.1622651500000000  0.4839187100000000   0.1622651500000000  0.5160812900000000  0.1622651500000000   0.8377348500000000  0.4839187100000000  0.1622651500000000   0.0160812900000000  0.6622651500000001  0.3377348500000000   0.0160812900000000  0.3377348500000000  0.6622651500000001   0.9839187100000000  0.6622651500000001  0.6622651500000001   0.3377348500000000  0.6622651500000001  0.0160812900000000   0.6622651500000001  0.9839187100000000  0.6622651500000001   0.6622651500000001  0.0160812900000000  0.3377348500000000   0.6622651500000001  0.3377348500000000  0.0160812900000000   0.3377348500000000  0.0160812900000000  0.6622651500000001   0.6622651500000001  0.6622651500000001  0.9839187100000000   0.3377348500000000  0.3377348500000000  0.9839187100000000   0.3377348500000000  0.9839187100000000  0.3377348500000000   0.8377348500000000  0.5160812900000000  0.8377348500000000   0.1622651500000000  0.4839187100000000  0.8377348500000000   0.1622651500000000  0.8377348500000000  0.4839187100000000   0.8377348500000000  0.8377348500000000  0.5160812900000000   0.4839187100000000  0.8377348500000000  0.1622651500000000   0.4839187100000000  0.1622651500000000  0.8377348500000000   0.9839187100000000  0.3377348500000000  0.3377348500000000   0.6148255200000000  0.6148255200000000  0.6148255200000000   0.1148255200000000  0.8851744800000000  0.1148255200000000   0.1148255200000000  0.1148255200000000  0.8851744800000000   0.8851744800000000  0.1148255200000000  0.1148255200000000   0.3851744800000000  0.3851744800000000  0.6148255200000000   0.6148255200000000  0.3851744800000000  0.3851744800000000   0.3851744800000000  0.6148255200000000  0.3851744800000000   0.8851744800000000  0.8851744800000000  0.8851744800000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.3652487400000000  0.3652487400000000  0.3652487400000000   0.8652487400000000  0.1347512600000000  0.8652487400000000   0.1347512600000000  0.8652487400000000  0.8652487400000000   0.8652487400000000  0.8652487400000000  0.1347512600000000   0.3652487400000000  0.6347512600000000  0.6347512600000000   0.6347512600000000  0.6347512600000000  0.3652487400000000   0.6347512600000000  0.3652487400000000  0.6347512600000000   0.1347512600000000  0.1347512600000000  0.1347512600000000vasp-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     2     2     2 0.000 0.000 0.000