# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b3f44e6f-1313-428f-94d6-21406dd954d1/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 La3NbO7 / Cmcm (63) / materials id 12287](https://mdr.nims.go.jp/datasets/d65c609b-94a6-44dd-8c73-59c2043ab8e3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 O Nb La   1.0    11.1093682499999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4998308099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7651686499999997 O Nb La  28   4  12Direct   0.0000000000000000  0.4316283200000000  0.2500000000000000   0.0000000000000000  0.5683716800000000  0.7500000000000000   0.6296360900000000  0.5253326800000000  0.2500000000000000   0.3703639100000000  0.4746673200000000  0.7500000000000000   0.3703639100000000  0.5253326800000000  0.2500000000000000   0.6296360900000000  0.4746673200000000  0.7500000000000000   0.8741256500000000  0.6885537700000000  0.0347777500000000   0.1258743500000000  0.3114462300000000  0.5347777500000002   0.1258743500000000  0.6885537700000000  0.0347777500000000   0.8741256500000000  0.3114462300000000  0.5347777500000002   0.8741256500000000  0.6885537700000000  0.4652222500000000   0.1258743500000000  0.3114462300000000  0.9652222499999999   0.8741256500000000  0.3114462300000000  0.9652222499999999   0.1258743500000000  0.6885537700000000  0.4652222500000000   0.5000000000000000  0.9316283200000000  0.2500000000000000   0.5000000000000000  0.0683716800000000  0.7500000000000000   0.1296360900000000  0.0253326800000000  0.2500000000000000   0.8703639100000000  0.9746673200000000  0.7500000000000000   0.8703639100000000  0.0253326800000000  0.2500000000000000   0.1296360900000000  0.9746673200000000  0.7500000000000000   0.3741256500000000  0.1885537700000000  0.0347777500000000   0.6258743500000000  0.8114462300000000  0.5347777500000002   0.6258743500000000  0.1885537700000000  0.0347777500000000   0.3741256500000000  0.8114462300000000  0.5347777500000002   0.3741256500000000  0.1885537700000000  0.4652222500000000   0.6258743500000000  0.8114462300000000  0.9652222499999999   0.3741256500000000  0.8114462300000000  0.9652222499999999   0.6258743500000000  0.1885537700000000  0.4652222500000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7742690000000000  0.2999287300000000  0.2500000000000000   0.2257310000000000  0.7000712700000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7742690000000000  0.7000712700000000  0.7500000000000000   0.2257310000000000  0.2999287300000000  0.2500000000000000   0.2742690000000000  0.7999287300000000  0.2500000000000000   0.7257310000000000  0.2000712700000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2742690000000000  0.2000712700000000  0.7500000000000000   0.7257310000000000  0.7999287300000000  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     2     3     3 0.000 0.000 0.000