# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57f6b1b8-5daa-4d7c-bbb9-fe3a087b0c2a/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 La2SiO5 / C2/c (15) / materials id 752717](https://mdr.nims.go.jp/datasets/27a69fd6-7e3c-4436-8012-efeccd2b9266)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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>  80</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 La Si O   1.0    14.7997109699999996    0.0000000000000000   -0.0090097000000000     0.0000000000000000    7.0070576800000000    0.0000000000000000    -5.7475895399999999    0.0000000000000000    9.3542688500000004 La Si O  16   8  40Direct   0.8547848700000000  0.3754724900000000  0.6688470700000000   0.0363444700000000  0.7490175200000000  0.9622324100000000   0.9636555300000000  0.7490175200000000  0.5377675900000001   0.8547848700000000  0.6245275100000001  0.1688470700000000   0.1452151300000000  0.3754724900000000  0.8311529300000000   0.0363444700000000  0.2509824800000000  0.4622324100000000   0.9636555300000000  0.2509824800000000  0.0377675900000000   0.1452151300000000  0.6245275100000001  0.3311529300000000   0.3547848700000000  0.8754724900000000  0.6688470700000000   0.5363444700000000  0.2490175200000000  0.9622324100000000   0.4636555300000000  0.2490175200000000  0.5377675900000001   0.3547848700000000  0.1245275100000000  0.1688470700000000   0.6452151300000000  0.8754724900000000  0.8311529300000000   0.5363444700000000  0.7509824800000000  0.4622324100000000   0.4636555300000000  0.7509824800000000  0.0377675900000000   0.6452151300000000  0.1245275100000000  0.3311529300000000   0.6790257100000000  0.5847278000000000  0.3128668900000000   0.8209742900000000  0.0847278000000000  0.1871331100000000   0.1790257100000000  0.9152722000000000  0.8128668900000000   0.3209742900000000  0.4152722000000000  0.6871331100000000   0.1790257100000000  0.0847278000000000  0.3128668900000000   0.3209742900000000  0.5847278000000000  0.1871331100000000   0.6790257100000000  0.4152722000000000  0.8128668900000000   0.8209742900000000  0.9152722000000000  0.6871331100000000   0.5949829400000000  0.4844586700000000  0.1573775400000000   0.8078101300000000  0.0569677400000000  0.5591368700000000   0.8825772800000000  0.7182438200000000  0.6875104500000000   0.7055222600000000  0.1310890600000000  0.1649652400000000   0.7944777400000000  0.6310890600000000  0.3350347600000000   0.0164659100000000  0.4112947700000000  0.8947703600000000   0.9835340900000000  0.4112947700000000  0.6052296400000000   0.9050170600000000  0.9844586700000000  0.3426224600000000   0.8078101300000000  0.9430322600000000  0.0591368700000000   0.1174227200000000  0.7182438200000000  0.8124895500000000   0.8825772800000000  0.2817561800000000  0.1875104500000000   0.1921898700000000  0.0569677400000000  0.9408631300000000   0.0949829400000000  0.0155413300000000  0.6573775399999999   0.0164659100000000  0.5887052300000000  0.3947703600000000   0.9835340900000000  0.5887052300000000  0.1052296400000000   0.2055222600000000  0.3689109400000000  0.6649652400000000   0.2944777400000000  0.8689109400000000  0.8350347600000000   0.1174227200000000  0.2817561800000000  0.3124895500000000   0.1921898700000000  0.9430322600000000  0.4408631300000000   0.4050170600000000  0.5155413300000000  0.8426224600000000   0.0949829400000000  0.9844586700000000  0.1573775400000000   0.3078101300000000  0.5569677399999999  0.5591368700000000   0.3825772800000000  0.2182438200000000  0.6875104500000000   0.2055222600000000  0.6310890600000000  0.1649652400000000   0.2944777400000000  0.1310890600000000  0.3350347600000000   0.5164659100000000  0.9112947700000000  0.8947703600000000   0.4835340900000000  0.9112947700000000  0.6052296400000000   0.4050170600000000  0.4844586700000000  0.3426224600000000   0.3078101300000000  0.4430322600000000  0.0591368700000000   0.6174227200000000  0.2182438200000000  0.8124895500000000   0.3825772800000000  0.7817561800000000  0.1875104500000000   0.6921898700000000  0.5569677399999999  0.9408631300000000   0.5949829400000000  0.5155413300000000  0.6573775399999999   0.5164659100000000  0.0887052300000000  0.3947703600000000   0.4835340900000000  0.0887052300000000  0.1052296400000000   0.7055222600000000  0.8689109400000000  0.6649652400000000   0.7944777400000000  0.3689109400000000  0.8350347600000000   0.6174227200000000  0.7817561800000000  0.3124895500000000   0.6921898700000000  0.4430322600000000  0.4408631300000000   0.9050170600000000  0.0155413300000000  0.8426224600000000vasp-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