# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed15b621-3c23-4ffa-be97-e7274cdb94c9/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 Tb3NbO7 / C222_1 (20) / materials id 754415](https://mdr.nims.go.jp/datasets/58486452-ad0b-437b-8f70-b8fca4294393)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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>  56</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 Tb Nb O   1.0     7.5237122799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4895091100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4325694499999999 Tb Nb O  12   4  28Direct   0.7314133300000000  0.2692355200000000  0.2612402300000000   0.2685866700000000  0.2692355200000000  0.2387597700000000   0.4637563800000000  0.0000000000000000  0.0000000000000000   0.5362436200000000  0.0000000000000000  0.5000000000000000   0.2685866700000000  0.7307644799999999  0.7612402300000000   0.7314133300000000  0.7307644799999999  0.7387597699999999   0.2314133300000000  0.7692355200000001  0.2612402300000000   0.7685866700000000  0.7692355200000001  0.2387597700000000   0.9637563800000000  0.5000000000000000  0.0000000000000000   0.0362436200000000  0.5000000000000000  0.5000000000000000   0.7685866700000000  0.2307644800000000  0.7612402300000000   0.2314133300000000  0.2307644800000000  0.7387597699999999   0.0016244000000000  0.0000000000000000  0.5000000000000000   0.9983756000000000  0.0000000000000000  0.0000000000000000   0.5016244000000001  0.5000000000000000  0.5000000000000000   0.4983756000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5728821800000000  0.7500000000000000   0.5000000000000000  0.8615419000000000  0.7500000000000000   0.1785540200000000  0.8712897700000000  0.5481134900000000   0.8214459800000000  0.8712897700000000  0.9518865100000000   0.5000000000000000  0.8707876900000000  0.2500000000000000   0.7913560200000000  0.8765915200000000  0.5217296200000000   0.2086439800000000  0.8765915200000000  0.9782703800000000   0.2086439800000000  0.1234084800000000  0.0217296200000000   0.7913560200000000  0.1234084800000000  0.4782703800000000   0.5000000000000000  0.1292123100000000  0.7500000000000000   0.8214459800000000  0.1287102300000000  0.0481134900000000   0.1785540200000000  0.1287102300000000  0.4518865100000000   0.5000000000000000  0.1384581000000000  0.2500000000000000   0.5000000000000000  0.4271178200000000  0.2500000000000000   0.0000000000000000  0.0728821800000000  0.7500000000000000   0.0000000000000000  0.3615419000000000  0.7500000000000000   0.6785540200000000  0.3712897700000000  0.5481134900000000   0.3214459800000000  0.3712897700000000  0.9518865100000000   0.0000000000000000  0.3707876900000000  0.2500000000000000   0.2913560200000000  0.3765915200000000  0.5217296200000000   0.7086439800000000  0.3765915200000000  0.9782703800000000   0.7086439800000000  0.6234084799999999  0.0217296200000000   0.2913560200000000  0.6234084799999999  0.4782703800000000   0.0000000000000000  0.6292123100000000  0.7500000000000000   0.3214459800000000  0.6287102300000000  0.0481134900000000   0.6785540200000000  0.6287102300000000  0.4518865100000000   0.0000000000000000  0.6384581000000000  0.2500000000000000   0.0000000000000000  0.9271178200000000  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     2     3 0.000 0.000 0.000