# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1f52daec-cc1e-4585-9b9f-c640c227db66/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 La2Zr2O7 / Fd-3m (227) / materials id 4974](https://mdr.nims.go.jp/datasets/8da409bc-b7a6-4925-a44c-6946f33c96d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 Zr La   1.0    10.7381601700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7381601700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7381601700000004 O Zr La  56  16  16Direct   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.9580156100000000  0.2500000000000000   0.5000000000000000  0.2080156100000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.9580156100000000   0.0419843900000000  0.2500000000000000  0.2500000000000000   0.4580156100000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.5419843900000000   0.7500000000000000  0.5419843900000000  0.2500000000000000   0.7919843900000000  0.5000000000000000  0.5000000000000000   0.2080156100000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7919843900000000  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ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000