# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20b59723-211e-4de3-a44f-340c43b166d6/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 / C2/c (15) / materials id 776084](https://mdr.nims.go.jp/datasets/65d0303b-e204-4ed2-b2a7-7fa33dc8be0e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</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    12.9729623099999998    0.0000000000000000   -0.0136431200000000     0.0000000000000000    7.5074850700000004    0.0000000000000000    -4.2177336099999998    0.0000000000000000   10.5180603000000001 Ba Si O  12  12  36Direct   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.4125214300000000  0.2611868300000000  0.5008145500000001   0.5874785700000000  0.2611868300000000  0.9991854500000000   0.4125214300000000  0.7388131700000000  0.0008145500000000   0.5874785700000000  0.7388131700000000  0.4991854500000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.9125214300000000  0.7611868300000000  0.5008145500000001   0.0874785700000000  0.7611868300000000  0.9991854500000000   0.9125214300000000  0.2388131700000000  0.0008145500000000   0.0874785700000000  0.2388131700000000  0.4991854500000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.3805903100000000  0.0375194800000000  0.7531442500000000   0.5000000000000000  0.6778734200000001  0.7500000000000000   0.3805903100000000  0.9624805200000000  0.2531442500000000   0.6194096900000000  0.0375194800000000  0.7468557499999999   0.5000000000000000  0.3221265800000000  0.2500000000000000   0.6194096900000000  0.9624805200000000  0.2468557500000000   0.8805903100000000  0.5375194800000000  0.7531442500000000   0.0000000000000000  0.1778734200000000  0.7500000000000000   0.8805903100000000  0.4624805200000000  0.2531442500000000   0.1194096900000000  0.5375194800000000  0.7468557499999999   0.0000000000000000  0.8221265799999999  0.2500000000000000   0.1194096900000000  0.4624805200000000  0.2468557500000000   0.2845208300000000  0.0881553200000000  0.6191186000000000   0.3748659700000000  0.0883374700000000  0.8882017799999999   0.3980281200000000  0.8149813800000000  0.7518740400000000   0.2845208300000000  0.9118446800000000  0.1191186000000000   0.3748659700000000  0.9116625300000000  0.3882017800000000   0.4547348200000000  0.5751989500000000  0.6158722599999999   0.5000000000000000  0.1221409200000000  0.7500000000000000   0.5452651800000000  0.5751989500000000  0.8841277400000001   0.3980281200000000  0.1850186200000000  0.2518740400000000   0.6019718800000000  0.8149813800000000  0.7481259600000000   0.4547348200000000  0.4248010500000000  0.1158722600000000   0.5000000000000000  0.8778590800000000  0.2500000000000000   0.5452651800000000  0.4248010500000000  0.3841277400000000   0.6251340300000000  0.0883374700000000  0.6117982200000001   0.7154791700000001  0.0881553200000000  0.8808814000000000   0.6019718800000000  0.1850186200000000  0.2481259600000000   0.6251340300000000  0.9116625300000000  0.1117982200000000   0.7154791700000001  0.9118446800000000  0.3808814000000000   0.7845208299999999  0.5881553200000000  0.6191186000000000   0.8748659700000000  0.5883374699999999  0.8882017799999999   0.8980281200000000  0.3149813800000000  0.7518740400000000   0.7845208299999999  0.4118446800000000  0.1191186000000000   0.8748659700000000  0.4116625300000000  0.3882017800000000   0.9547348200000000  0.0751989500000000  0.6158722599999999   0.0000000000000000  0.6221409200000000  0.7500000000000000   0.0452651800000000  0.0751989500000000  0.8841277400000001   0.8980281200000000  0.6850186200000000  0.2518740400000000   0.1019718800000000  0.3149813800000000  0.7481259600000000   0.9547348200000000  0.9248010500000000  0.1158722600000000   0.0000000000000000  0.3778590800000000  0.2500000000000000   0.0452651800000000  0.9248010500000000  0.3841277400000000   0.1251340300000000  0.5883374699999999  0.6117982200000001   0.2154791700000000  0.5881553200000000  0.8808814000000000   0.1019718800000000  0.6850186200000000  0.2481259600000000   0.1251340300000000  0.4116625300000000  0.1117982200000000   0.2154791700000000  0.4118446800000000  0.3808814000000000vasp-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     3     2 0.000 0.000 0.000