# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f7eb76b-3e56-4495-bae8-9c1684f6261d/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 La2ReO5 / I4/m (87) / materials id 27539](https://mdr.nims.go.jp/datasets/72619117-89c6-4107-9300-ed4dd3a0b703)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 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 La Re   1.0     8.8827542099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8827542099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9819099099999997 O La Re  20   8   4Direct   0.5954690200000000  0.3110590200000000  0.7594743200000000   0.8110590200000000  0.9045309800000000  0.2594743200000000   0.1889409800000000  0.0954690200000000  0.2594743200000000   0.4045309800000000  0.6889409799999999  0.7594743200000000   0.4045309800000000  0.6889409799999999  0.2405256800000000   0.1889409800000000  0.0954690200000000  0.7405256800000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5954690200000000  0.3110590200000000  0.2405256800000000   0.8110590200000000  0.9045309800000000  0.7405256800000000   0.0954690200000000  0.8110590200000000  0.2594743200000000   0.3110590200000000  0.4045309800000000  0.7594743200000000   0.6889409799999999  0.5954690200000000  0.7594743200000000   0.9045309800000000  0.1889409800000000  0.2594743200000000   0.9045309800000000  0.1889409800000000  0.7405256800000000   0.6889409799999999  0.5954690200000000  0.2405256800000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0954690200000000  0.8110590200000000  0.7405256800000000   0.3110590200000000  0.4045309800000000  0.2405256800000000   0.3178142900000000  0.8950229100000000  0.5000000000000000   0.3950229100000000  0.1821857100000000  0.0000000000000000   0.6049770900000000  0.8178142900000001  0.0000000000000000   0.6821857099999999  0.1049770900000000  0.5000000000000000   0.8178142900000001  0.3950229100000000  0.0000000000000000   0.8950229100000000  0.6821857099999999  0.5000000000000000   0.1049770900000000  0.3178142900000000  0.5000000000000000   0.1821857100000000  0.6049770900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.6889564800000000   0.5000000000000000  0.5000000000000000  0.3110435200000000   0.0000000000000000  0.0000000000000000  0.1889564800000000   0.0000000000000000  0.0000000000000000  0.8110435200000000vasp-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     3 0.000 0.000 0.000