# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6713e6c-fd66-41a2-927c-9a432504c45f/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 La2(SiO3)3 / P6_3/m (176) / materials id 756888](https://mdr.nims.go.jp/datasets/eb4517ea-5751-4144-a864-352a3eded60f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La Si O   1.0     6.7519254399999999    0.0000000200000000    0.0000000000000000    -3.3759627399999999    5.8473389400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1590217799999998 La Si O   4   6  18Direct   0.3333333300000000  0.6666666700000000  0.9724572500000001   0.3333333300000000  0.6666666700000000  0.5275427499999998   0.6666666700000000  0.3333333300000000  0.4724572500000000   0.6666666700000000  0.3333333300000000  0.0275427500000000   0.0406709000000000  0.2763761500000000  0.2500000000000000   0.7236238500000001  0.7642947500000000  0.2500000000000000   0.7642947500000000  0.0406709000000000  0.7500000000000000   0.2357052500000000  0.9593291000000000  0.2500000000000000   0.2763761500000000  0.2357052500000000  0.7500000000000000   0.9593291000000000  0.7236238500000001  0.7500000000000000   0.0346298400000000  0.2429981200000000  0.7500000000000000   0.0421967500000000  0.4090270300000000  0.1163047600000000   0.0421967500000000  0.4090270300000000  0.3836952400000000   0.5909729699999999  0.6331697199999999  0.3836952400000000   0.5909729699999999  0.6331697199999999  0.1163047600000000   0.7570018800000000  0.7916317300000000  0.7500000000000000   0.7916317300000000  0.0346298400000000  0.2500000000000000   0.3668302800000000  0.9578032500000000  0.1163047600000000   0.3668302800000000  0.9578032500000000  0.3836952400000000   0.6331697199999999  0.0421967500000000  0.6163047600000000   0.6331697199999999  0.0421967500000000  0.8836952400000000   0.2083682700000000  0.9653701600000000  0.7500000000000000   0.2429981200000000  0.2083682700000000  0.2500000000000000   0.4090270300000000  0.3668302800000000  0.6163047600000000   0.4090270300000000  0.3668302800000000  0.8836952400000000   0.9578032500000000  0.5909729699999999  0.6163047600000000   0.9578032500000000  0.5909729699999999  0.8836952400000000   0.9653701600000000  0.7570018800000000  0.2500000000000000vasp-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