# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c92bf85d-c595-4737-aecf-2dc83372b397/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 LuAlO3 / Pnma (62) / materials id 755574](https://mdr.nims.go.jp/datasets/0b7b34bf-6f36-4a74-80be-ba544ed3b6c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Lu Al O   1.0     5.3155066299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2654879899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0525499700000003 Lu Al O   4   4  12Direct   0.4334282200000000  0.7500000000000000  0.0177167500000000   0.9334282200000000  0.7500000000000000  0.4822832500000000   0.0665717800000000  0.2500000000000000  0.5177167499999999   0.5665717800000001  0.2500000000000000  0.9822832500000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9679707800000000  0.2500000000000000  0.1023822400000000   0.6986800900000000  0.5528709800000000  0.1965330300000000   0.6986800900000000  0.9471290200000000  0.1965330300000000   0.1986800900000000  0.9471290200000000  0.3034669700000000   0.1986800900000000  0.5528709800000000  0.3034669700000000   0.4679707800000000  0.2500000000000000  0.3976177600000000   0.5320292200000001  0.7500000000000000  0.6023822400000001   0.8013199100000000  0.0528709800000000  0.6965330300000000   0.8013199100000000  0.4471290200000000  0.6965330300000000   0.3013199100000000  0.0528709800000000  0.8034669700000000   0.3013199100000000  0.4471290200000000  0.8034669700000000   0.0320292200000000  0.7500000000000000  0.8976177600000000vasp-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     4     3     4 0.000 0.000 0.000