# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ef12f7c-5ba9-461e-870d-7815956dbe66/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 Nd3NbO7 / Cmcm (63) / materials id 3727](https://mdr.nims.go.jp/datasets/ae5f77f9-7925-4c63-b89c-1b74823ddd3b)

## 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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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 Nd   1.0    10.9134175700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4272896399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6556844100000001 O Nb Nd  28   4  12Direct   0.0000000000000000  0.5762228000000000  0.7500000000000000   0.0000000000000000  0.4237772000000000  0.2500000000000000   0.6305666900000000  0.4755237100000000  0.7500000000000000   0.3694333100000000  0.5244762900000000  0.2500000000000000   0.3694333100000000  0.4755237100000000  0.7500000000000000   0.6305666900000000  0.5244762900000000  0.2500000000000000   0.8725579700000000  0.3102206600000000  0.9627861200000000   0.1274420300000000  0.6897793400000001  0.4627861200000000   0.1274420300000000  0.3102206600000000  0.9627861200000000   0.8725579700000000  0.6897793400000001  0.4627861200000000   0.8725579700000000  0.3102206600000000  0.5372138799999999   0.1274420300000000  0.6897793400000001  0.0372138800000000   0.8725579700000000  0.6897793400000001  0.0372138800000000   0.1274420300000000  0.3102206600000000  0.5372138799999999   0.5000000000000000  0.0762228000000000  0.7500000000000000   0.5000000000000000  0.9237772000000000  0.2500000000000000   0.1305666900000000  0.9755237100000000  0.7500000000000000   0.8694333100000000  0.0244762900000000  0.2500000000000000   0.8694333100000000  0.9755237100000000  0.7500000000000000   0.1305666900000000  0.0244762900000000  0.2500000000000000   0.3725579700000000  0.8102206600000000  0.9627861200000000   0.6274420300000000  0.1897793400000000  0.4627861200000000   0.6274420300000000  0.8102206600000000  0.9627861200000000   0.3725579700000000  0.1897793400000000  0.4627861200000000   0.3725579700000000  0.8102206600000000  0.5372138799999999   0.6274420300000000  0.1897793400000000  0.0372138800000000   0.3725579700000000  0.1897793400000000  0.0372138800000000   0.6274420300000000  0.8102206600000000  0.5372138799999999   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7752313600000000  0.7006981000000000  0.7500000000000000   0.2247686400000000  0.2993019000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7752313600000000  0.2993019000000000  0.2500000000000000   0.2247686400000000  0.7006981000000000  0.7500000000000000   0.2752313600000000  0.2006981000000000  0.7500000000000000   0.7247686400000000  0.7993019000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2752313600000000  0.7993019000000000  0.2500000000000000   0.7247686400000000  0.2006981000000000  0.7500000000000000vasp-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