# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/29ae4d68-ba8b-4cef-a84c-bf0a95f48bce/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 / Pnma (62) / materials id 779858](https://mdr.nims.go.jp/datasets/7664a6da-88a6-4709-8627-06bbdb099fcb)

## 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     7.4982134299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7334268099999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5674330200000002 Sm Nb O  12   4  28Direct   0.9855242600000000  0.2500000000000000  0.2063009000000000   0.7507392800000000  0.5245063300000000  0.0435633300000000   0.7507392800000000  0.9754936700000000  0.0435633300000000   0.7492607200000000  0.0245063300000000  0.5435633300000000   0.7492607200000000  0.4754936700000000  0.5435633300000000   0.5144757400000000  0.7500000000000000  0.7063009000000000   0.4855242600000000  0.2500000000000000  0.2936991000000000   0.2507392800000000  0.5245063300000000  0.4564366700000000   0.2507392800000000  0.9754936700000000  0.4564366700000000   0.2492607200000000  0.0245063300000000  0.9564366700000000   0.2492607200000000  0.4754936700000000  0.9564366700000000   0.0144757400000000  0.7500000000000000  0.7936991000000000   0.0046608300000000  0.7500000000000000  0.2517439900000000   0.4953391700000000  0.2500000000000000  0.7517439900000000   0.5046608299999999  0.7500000000000000  0.2482560100000000   0.9953391700000001  0.2500000000000000  0.7482560100000000   0.9609405400000000  0.1257450200000000  0.9533165900000000   0.9609405400000000  0.3742549800000000  0.9533165900000000   0.9541183200000000  0.6102065200000000  0.4054744100000000   0.9541183200000000  0.8897934800000000  0.4054744100000000   0.7522562800000000  0.2500000000000000  0.6601179500000001   0.7417727700000001  0.1174224200000000  0.2713667600000000   0.7417727700000001  0.3825775800000000  0.2713667600000000   0.7582272300000000  0.6174224200000000  0.7713667600000000   0.7582272300000000  0.8825775800000000  0.7713667600000000   0.7477437200000000  0.7500000000000000  0.1601179500000000   0.5458816799999999  0.1102065200000000  0.9054744100000000   0.5458816799999999  0.3897934800000000  0.9054744100000000   0.5390594600000000  0.6257450200000000  0.4533165900000000   0.5390594600000000  0.8742549800000000  0.4533165900000000   0.4609405400000000  0.1257450200000000  0.5466834100000000   0.4609405400000000  0.3742549800000000  0.5466834100000000   0.4541183200000000  0.6102065200000000  0.0945255900000000   0.4541183200000000  0.8897934800000000  0.0945255900000000   0.2522562800000000  0.2500000000000000  0.8398820499999999   0.2417727700000000  0.1174224200000000  0.2286332400000000   0.2417727700000000  0.3825775800000000  0.2286332400000000   0.2582272300000000  0.6174224200000000  0.7286332400000000   0.2582272300000000  0.8825775800000000  0.7286332400000000   0.2477437200000000  0.7500000000000000  0.3398820500000000   0.0458816800000000  0.1102065200000000  0.5945255899999999   0.0458816800000000  0.3897934800000000  0.5945255899999999   0.0390594600000000  0.6257450200000000  0.0466834100000000   0.0390594600000000  0.8742549800000000  0.0466834100000000vasp-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