# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5bda86c0-ade4-4e2f-9745-2a2bcbbd7086/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 Lu2Ti2O7 / Fd-3m (227) / materials id 3200](https://mdr.nims.go.jp/datasets/ed5bce9e-4c01-420e-8256-cb9c8dfd6175)

## 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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 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/POSCAR-unitcell O Ti Lu   1.0     9.9231077299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9231077299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9231077299999999 O Ti Lu  56  16  16Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7095818199999999   0.7500000000000000  0.2500000000000000  0.4595818200000000   0.5000000000000000  0.7904181800000000  0.0000000000000000   0.7904181800000000  0.5000000000000000  0.0000000000000000   0.7095818199999999  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2095818200000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7904181800000000   0.0404181800000000  0.2500000000000000  0.7500000000000000   0.9595818200000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  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0.6250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000vasp-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