# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4de2977d-3f66-4e2e-883c-01d273ed0721/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 BaSiO3 / P2_1/c (14) / materials id 776076](https://mdr.nims.go.jp/datasets/34295e4b-2329-4eed-b608-19b4bcabef11)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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 Si O   1.0     7.8290370500000002    0.0000000000000000   -0.0425378900000000     0.0000000000000000    6.2946201300000002    0.0000000000000000    -6.6583403900000002    0.0000000000000000   12.5414229699999993 Ba Si O   8   8  24Direct   0.7875707000000001  0.5976931900000000  0.8752843200000000   0.2559718400000000  0.9059372400000000  0.3338208400000000   0.2124293000000000  0.0976931900000000  0.6247156800000000   0.7440281600000000  0.4059372400000000  0.1661791600000000   0.2559718400000000  0.5940627600000000  0.8338208400000000   0.7875707000000001  0.9023068100000000  0.3752843200000000   0.7440281600000000  0.0940627600000000  0.6661791600000000   0.2124293000000000  0.4023068100000000  0.1247156800000000   0.4528948900000000  0.6489383000000000  0.6127083600000001   0.1689431400000000  0.4131250200000000  0.4094206900000000   0.5471051100000000  0.1489383000000000  0.8872916400000000   0.8310568600000000  0.9131250200000000  0.0905793100000000   0.1689431400000000  0.0868749800000000  0.9094206900000000   0.4528948900000000  0.8510617000000000  0.1127083600000000   0.8310568600000000  0.5868749799999999  0.5905793100000001   0.5471051100000000  0.3510617000000000  0.3872916400000000   0.3114317500000000  0.4105931000000000  0.3486923500000000   0.3988069400000000  0.8655663200000000  0.5448342600000000   0.5638810700000000  0.1692544600000000  0.7789922700000000   0.6742143000000000  0.9423001100000000  0.9604548400000000   0.9757044000000000  0.1110476700000000  0.1440888900000000   0.3257857000000000  0.4423001100000000  0.5395451600000001   0.9338540100000000  0.6852638000000000  0.1014166300000000   0.4361189300000000  0.6692544600000000  0.7210077300000000   0.6011930599999999  0.3655663200000000  0.9551657400000000   0.0661459900000000  0.1852638000000000  0.3985833700000000   0.0242956000000000  0.6110476700000000  0.3559111100000000   0.3114317500000000  0.0894069000000000  0.8486923500000000   0.6885682500000000  0.9105931000000000  0.1513076500000000   0.9757044000000000  0.3889523300000000  0.6440888900000000   0.9338540100000000  0.8147362000000000  0.6014166300000000   0.3988069400000000  0.6344336800000000  0.0448342600000000   0.5638810700000000  0.3307455400000000  0.2789922700000000   0.0661459900000000  0.3147362000000000  0.8985833700000000   0.6742143000000000  0.5576998900000000  0.4604548400000000   0.0242956000000000  0.8889523300000000  0.8559111100000000   0.3257857000000000  0.0576998900000000  0.0395451600000000   0.4361189300000000  0.8307455400000000  0.2210077300000000   0.6011930599999999  0.1344336800000000  0.4551657400000000   0.6885682500000000  0.5894069000000000  0.6513076500000000vasp-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