# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dec9fce6-695f-491f-ac23-7fca62880b7c/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 Ba3SiO5 / I4/mcm (140) / materials id 7765](https://mdr.nims.go.jp/datasets/fe627e96-f765-4c89-b867-1e00728b2848)

## 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>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 Si Ba   1.0     7.2759466499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2759466499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2664228899999994 O Si Ba  20   4  12Direct   0.1283156400000000  0.6283156400000001  0.1619774500000000   0.6283156400000001  0.1283156400000000  0.3380225500000000   0.3716843600000000  0.8716843599999999  0.3380225500000000   0.8716843599999999  0.6283156400000001  0.3380225500000000   0.1283156400000000  0.3716843600000000  0.3380225500000000   0.6283156400000001  0.8716843599999999  0.1619774500000000   0.3716843600000000  0.1283156400000000  0.1619774500000000   0.8716843599999999  0.3716843600000000  0.1619774500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6283156400000001  0.1283156400000000  0.6619774500000000   0.1283156400000000  0.6283156400000001  0.8380225500000000   0.8716843599999999  0.3716843600000000  0.8380225500000000   0.3716843600000000  0.1283156400000000  0.8380225500000000   0.6283156400000001  0.8716843599999999  0.8380225500000000   0.1283156400000000  0.3716843600000000  0.6619774500000000   0.8716843599999999  0.6283156400000001  0.6619774500000000   0.3716843600000000  0.8716843599999999  0.6619774500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.1811866000000000  0.6811866000000000  0.5000000000000000   0.6811866000000000  0.8188134000000000  0.5000000000000000   0.3188134000000000  0.1811866000000000  0.5000000000000000   0.8188134000000000  0.3188134000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.6811866000000000  0.1811866000000000  0.0000000000000000   0.1811866000000000  0.3188134000000000  0.0000000000000000   0.8188134000000000  0.6811866000000000  0.0000000000000000   0.3188134000000000  0.8188134000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  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