# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/912a77f1-691e-4610-8763-af4ca32e71ed/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 BaPr2Ti3O10 / Cmcm (63) / materials id 557074](https://mdr.nims.go.jp/datasets/d28e8142-6afa-498b-a047-cd77788eeb34)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  80</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 Ba Pr Ti O   1.0     3.8979934100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   28.0927303500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6252945600000004 Ba Pr Ti O   4   8  12  40Direct   0.0000000000000000  0.2571965700000000  0.2500000000000000   0.5000000000000000  0.2428034300000000  0.7500000000000000   0.5000000000000000  0.7571965700000001  0.2500000000000000   0.0000000000000000  0.7428034299999999  0.7500000000000000   0.5000000000000000  0.0726171300000000  0.7500000000000000   0.0000000000000000  0.4273828700000000  0.2500000000000000   0.0000000000000000  0.4198821400000000  0.7500000000000000   0.5000000000000000  0.0801178600000000  0.2500000000000000   0.0000000000000000  0.5726171300000000  0.7500000000000000   0.5000000000000000  0.9273828700000000  0.2500000000000000   0.5000000000000000  0.9198821400000000  0.7500000000000000   0.0000000000000000  0.5801178600000000  0.2500000000000000   0.0000000000000000  0.1462989600000000  0.9945431300000001   0.5000000000000000  0.3537010400000000  0.0054568700000000   0.0000000000000000  0.1462989600000000  0.5054568699999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.3537010400000000  0.4945431300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6462989600000000  0.9945431300000001   0.0000000000000000  0.8537010400000000  0.0054568700000000   0.5000000000000000  0.6462989600000000  0.5054568699999999   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8537010400000000  0.4945431300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2921141000000000  0.0474607000000000   0.0000000000000000  0.2078859000000000  0.9525393000000000   0.0000000000000000  0.3685614600000000  0.4924222300000000   0.5000000000000000  0.4842857200000000  0.2500000000000000   0.0000000000000000  0.0670909200000000  0.0495718000000000   0.5000000000000000  0.1314385400000000  0.5075777699999999   0.0000000000000000  0.0157142800000000  0.7500000000000000   0.5000000000000000  0.3770138100000000  0.2500000000000000   0.0000000000000000  0.2078859000000000  0.5474607000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.1314385400000000  0.9924222300000000   0.5000000000000000  0.4329090800000000  0.5495718000000001   0.0000000000000000  0.3685614600000000  0.0075777700000000   0.0000000000000000  0.0670909200000000  0.4504282000000000   0.5000000000000000  0.2921141000000000  0.4525393000000000   0.5000000000000000  0.4329090800000000  0.9504281999999999   0.0000000000000000  0.1464607200000000  0.2500000000000000   0.0000000000000000  0.1229861900000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.3535392800000000  0.7500000000000000   0.0000000000000000  0.7921141000000000  0.0474607000000000   0.5000000000000000  0.7078859000000000  0.9525393000000000   0.5000000000000000  0.8685614600000000  0.4924222300000000   0.0000000000000000  0.9842857200000000  0.2500000000000000   0.5000000000000000  0.5670909200000001  0.0495718000000000   0.0000000000000000  0.6314385400000000  0.5075777699999999   0.5000000000000000  0.5157142800000001  0.7500000000000000   0.0000000000000000  0.8770138100000000  0.2500000000000000   0.5000000000000000  0.7078859000000000  0.5474607000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.6314385400000000  0.9924222300000000   0.0000000000000000  0.9329090799999999  0.5495718000000001   0.5000000000000000  0.8685614600000000  0.0075777700000000   0.5000000000000000  0.5670909200000001  0.4504282000000000   0.0000000000000000  0.7921141000000000  0.4525393000000000   0.0000000000000000  0.9329090799999999  0.9504281999999999   0.5000000000000000  0.6464607200000000  0.2500000000000000   0.5000000000000000  0.6229861900000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.8535392800000000  0.7500000000000000vasp-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     5     1     3 0.000 0.000 0.000