# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a87d003-bc71-454f-b07b-d46375773c16/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 Lu2Pt2O7 / Fd-3m (227) / materials id 753414](https://mdr.nims.go.jp/datasets/9d2e4735-3204-4fa9-96d2-44916bed9ead)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 Lu Pt O   1.0    10.0048153200000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0048153200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0048153200000005 Lu Pt O  16  16  56Direct   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  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0.5302258399999999  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2197741600000000   0.2500000000000000  0.2500000000000000  0.0302258400000000   0.0000000000000000  0.2197741600000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2802258400000000   0.9697741600000001  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5302258399999999  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.9697741600000001  0.7500000000000000   0.2197741600000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2802258400000000  0.0000000000000000   0.7802258399999999  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.4697741600000000   0.7500000000000000  0.0302258400000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7197741600000001   0.7500000000000000  0.7500000000000000  0.0302258400000000   0.5000000000000000  0.7197741600000001  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2802258400000000   0.4697741600000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0302258400000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.4697741600000000  0.7500000000000000   0.7197741600000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7802258399999999  0.0000000000000000   0.2802258400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.4697741600000000   0.2500000000000000  0.5302258399999999  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7197741600000001   0.7500000000000000  0.2500000000000000  0.5302258399999999   0.5000000000000000  0.2197741600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7802258399999999   0.4697741600000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0302258400000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.9697741600000001  0.2500000000000000   0.7197741600000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2802258400000000  0.5000000000000000   0.2802258400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.9697741600000001   0.2500000000000000  0.0302258400000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2197741600000000vasp-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