# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a63b2222-d8fb-43c4-9cc0-c7d02b78d8d8/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 ThP2O7 / Pa-3 (205) / materials id 5156](https://mdr.nims.go.jp/datasets/f4c25f3f-486d-4ce4-94c8-c035d2b9e827)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </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 P Th   1.0     8.9717050599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9717050599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9717050599999997 O P Th  28   8   4Direct   0.7622713300000000  0.5705813600000000  0.5561207400000000   0.2622713300000000  0.9294186400000000  0.4438792600000000   0.2377286700000000  0.0705813600000000  0.9438792600000000   0.9294186400000000  0.4438792600000000  0.2622713300000000   0.9438792600000000  0.2377286700000000  0.0705813600000000   0.4438792600000000  0.2622713300000000  0.9294186400000000   0.5705813600000000  0.5561207400000000  0.7622713300000000   0.5561207400000000  0.7622713300000000  0.5705813600000000   0.0705813600000000  0.9438792600000000  0.2377286700000000   0.4294186400000000  0.0561207400000000  0.7377286700000000   0.0561207400000000  0.7377286700000000  0.4294186400000000   0.7377286700000000  0.4294186400000000  0.0561207400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2622713300000000  0.5705813600000000  0.9438792600000000   0.9438792600000000  0.2622713300000000  0.5705813600000000   0.5705813600000000  0.9438792600000000  0.2622713300000000   0.9294186400000000  0.0561207400000000  0.7622713300000000   0.4438792600000000  0.2377286700000000  0.4294186400000000   0.4294186400000000  0.4438792600000000  0.2377286700000000   0.5561207400000000  0.7377286700000000  0.0705813600000000   0.0561207400000000  0.7622713300000000  0.9294186400000000   0.0705813600000000  0.5561207400000000  0.7377286700000000   0.7622713300000000  0.9294186400000000  0.0561207400000000   0.7377286700000000  0.0705813600000000  0.5561207400000000   0.2377286700000000  0.4294186400000000  0.4438792600000000   0.3983494100000000  0.1016505900000000  0.8983494100000000   0.1016505900000000  0.8983494100000000  0.3983494100000000   0.8983494100000000  0.3983494100000000  0.1016505900000000   0.6016505900000000  0.6016505900000000  0.6016505900000000   0.6016505900000000  0.8983494100000000  0.1016505900000000   0.8983494100000000  0.1016505900000000  0.6016505900000000   0.1016505900000000  0.6016505900000000  0.8983494100000000   0.3983494100000000  0.3983494100000000  0.3983494100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  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