# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/070fa3dd-a305-4056-9fcd-43f5b47ba9d9/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 La5(SiN3)3 / Cmce (64) / materials id 569576](https://mdr.nims.go.jp/datasets/b293d209-59b2-457d-87d1-6da100c5a883)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</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>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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.      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0.6324466200000001  0.3535848900000000  0.5002376600000000   0.3751032500000000  0.6308069900000000  0.2581538800000000   0.3675533800000000  0.6464151100000000  0.4997623400000000   0.5000000000000000  0.8641938100000000  0.5475366200000000   0.7378630200000000  0.4636985600000000  0.1534658100000000   0.6324466200000001  0.8535848900000000  0.9997623400000000   0.5000000000000000  0.2274673300000000  0.6234178699999999   0.3675533800000000  0.3535848900000000  0.5002376600000000   0.5000000000000000  0.8399732700000000  0.2047371700000000   0.5000000000000000  0.3641938100000000  0.9524633800000000vasp-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     2     1 0.000 0.000 0.000