# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bd4e7850-10b3-417f-8471-22b53a472e53/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 Sr3SiO5 / P4/ncc (130) / materials id 5487](https://mdr.nims.go.jp/datasets/ffb69c17-05ba-4672-a18f-8fdfae50a7b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 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 Si Sr   1.0     6.9370115500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9370115500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7729323699999995 O Si Sr  20   4  12Direct   0.0000000000000000  0.5000000000000000  0.7180122500000000   0.5000000000000000  0.0000000000000000  0.7819877500000000   0.5000000000000000  0.0000000000000000  0.2819877500000000   0.0000000000000000  0.5000000000000000  0.2180122500000000   0.4040749000000000  0.6619437000000000  0.0929009000000000   0.5959251000000000  0.3380563000000000  0.0929009000000000   0.6619437000000000  0.4040749000000000  0.4070991000000000   0.1619437000000000  0.0959251000000000  0.0929009000000000   0.8380563000000000  0.9040749000000000  0.0929009000000000   0.0959251000000000  0.1619437000000000  0.4070991000000000   0.9040749000000000  0.8380563000000000  0.4070991000000000   0.3380563000000000  0.5959251000000000  0.4070991000000000   0.0959251000000000  0.8380563000000000  0.9070991000000000   0.9040749000000000  0.1619437000000000  0.9070991000000000   0.8380563000000000  0.0959251000000000  0.5929009000000001   0.3380563000000000  0.4040749000000000  0.9070991000000000   0.1619437000000000  0.9040749000000000  0.5929009000000001   0.5959251000000000  0.6619437000000000  0.5929009000000001   0.4040749000000000  0.3380563000000000  0.5929009000000001   0.6619437000000000  0.5959251000000000  0.9070991000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.4905691200000000   0.5000000000000000  0.0000000000000000  0.0094308800000000   0.5000000000000000  0.0000000000000000  0.5094308800000000   0.0000000000000000  0.5000000000000000  0.9905691200000000   0.6893989000000000  0.6893989000000000  0.2500000000000000   0.8106011000000000  0.1893989000000000  0.2500000000000000   0.1893989000000000  0.8106011000000000  0.2500000000000000   0.3106011000000000  0.3106011000000000  0.2500000000000000   0.8106011000000000  0.8106011000000000  0.7500000000000000   0.6893989000000000  0.3106011000000000  0.7500000000000000   0.3106011000000000  0.6893989000000000  0.7500000000000000   0.1893989000000000  0.1893989000000000  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     3     3     2 0.000 0.000 0.000