# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f72363be-c33d-408d-b877-33bc6f63aff3/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 Sm3NbO7 / C222_1 (20) / materials id 756591](https://mdr.nims.go.jp/datasets/09d820be-1a78-4f84-b962-36c4d0dbfe16)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Sm Nb O   1.0     7.6400049599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6633191200000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5541363099999996 Sm Nb O  12   4  28Direct   0.2315757400000000  0.7698026500000000  0.2611732400000000   0.7684242600000000  0.7698026500000000  0.2388267600000000   0.4646921700000000  0.0000000000000000  0.0000000000000000   0.5353078300000000  0.0000000000000000  0.5000000000000000   0.7684242600000000  0.2301973500000000  0.7611732400000000   0.2315757400000000  0.2301973500000000  0.7388267600000000   0.7315757400000000  0.2698026500000000  0.2611732400000000   0.2684242600000000  0.2698026500000000  0.2388267600000000   0.9646921700000000  0.5000000000000000  0.0000000000000000   0.0353078300000000  0.5000000000000000  0.5000000000000000   0.2684242600000000  0.7301973500000001  0.7611732400000000   0.7315757400000000  0.7301973500000001  0.7388267600000000   0.0014689700000000  0.0000000000000000  0.5000000000000000   0.9985310300000000  0.0000000000000000  0.0000000000000000   0.5014689700000000  0.5000000000000000  0.5000000000000000   0.4985310300000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5678242400000000  0.7500000000000000   0.5000000000000000  0.8625335800000000  0.7500000000000000   0.1761436700000000  0.8726184200000000  0.5457896800000002   0.8238563300000000  0.8726184200000000  0.9542103199999999   0.5000000000000000  0.8707214100000000  0.2500000000000000   0.7944830300000000  0.8776334700000000  0.5211492000000000   0.2055169700000000  0.8776334700000000  0.9788508000000000   0.2055169700000000  0.1223665300000000  0.0211492000000000   0.7944830300000000  0.1223665300000000  0.4788508000000000   0.5000000000000000  0.1292785900000000  0.7500000000000000   0.8238563300000000  0.1273815800000000  0.0457896800000000   0.1761436700000000  0.1273815800000000  0.4542103200000000   0.5000000000000000  0.1374664200000000  0.2500000000000000   0.5000000000000000  0.4321757600000000  0.2500000000000000   0.0000000000000000  0.0678242400000000  0.7500000000000000   0.0000000000000000  0.3625335800000000  0.7500000000000000   0.6761436700000000  0.3726184200000000  0.5457896800000002   0.3238563300000000  0.3726184200000000  0.9542103199999999   0.0000000000000000  0.3707214100000000  0.2500000000000000   0.2944830300000000  0.3776334700000000  0.5211492000000000   0.7055169700000000  0.3776334700000000  0.9788508000000000   0.7055169700000000  0.6223665300000000  0.0211492000000000   0.2944830300000000  0.6223665300000000  0.4788508000000000   0.0000000000000000  0.6292785900000000  0.7500000000000000   0.3238563300000000  0.6273815800000000  0.0457896800000000   0.6761436700000000  0.6273815800000000  0.4542103200000000   0.0000000000000000  0.6374664200000000  0.2500000000000000   0.0000000000000000  0.9321757600000000  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