# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c2ee3cb-4aeb-4b5b-a433-b26840365838/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 PrLuO3 / Pnma (62) / materials id 21872](https://mdr.nims.go.jp/datasets/b6dda1dc-70f2-4df8-8d8c-2e73c144399a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Pr Lu   1.0     5.9385488899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2524481400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7033611799999999 O Pr Lu  12   4   4Direct   0.8019275800000000  0.9336734300000000  0.1959870800000000   0.6980724200000000  0.0663265700000000  0.6959870800000000   0.3019275800000000  0.5663265700000000  0.3040129200000000   0.1980724200000000  0.4336734300000000  0.8040129200000000   0.1980724200000000  0.0663265700000000  0.8040129200000000   0.3019275800000000  0.9336734300000000  0.3040129200000000   0.6980724200000000  0.4336734300000000  0.6959870800000000   0.8019275800000000  0.5663265700000000  0.1959870800000000   0.9472605100000000  0.7500000000000000  0.6239536299999999   0.5527394900000000  0.2500000000000000  0.1239536300000000   0.4472605100000000  0.7500000000000000  0.8760463700000000   0.0527394900000000  0.2500000000000000  0.3760463700000000   0.5553446900000000  0.7500000000000000  0.4815261100000000   0.9446553100000000  0.2500000000000000  0.9815261100000000   0.0553446900000000  0.7500000000000000  0.0184738900000000   0.4446553100000000  0.2500000000000000  0.5184738900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  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     3     2     3 0.000 0.000 0.000