# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7816980a-5ac8-4b8c-b65d-0339c5ec88b1/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 Dy2Zr2O7 / Fd-3m (227) / materials id 754302](https://mdr.nims.go.jp/datasets/d5d53e0b-20d1-451f-b170-8a38624817cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </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>  56</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 Dy Zr O   1.0    10.4233594400000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4233594400000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4233594400000005 Dy Zr O  16  16  56Direct   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  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0.2500000000000000  0.5333082900000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5333082900000000   0.7500000000000000  0.4666917100000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.9666917100000000   0.2833082900000000  0.5000000000000000  0.0000000000000000   0.4666917100000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7833082900000000   0.5000000000000000  0.5000000000000000  0.2166917100000000   0.5000000000000000  0.2833082900000000  0.0000000000000000   0.5000000000000000  0.7166917100000000  0.0000000000000000   0.7166917100000000  0.5000000000000000  0.0000000000000000vasp-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