# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/46abae4a-57b9-48de-a9f1-52fd20d71750/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 Sm3Ta17O47 / P2/m (10) / materials id 765640](https://mdr.nims.go.jp/datasets/e0894b6f-e0ea-4125-b697-21d33570714f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  34</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  94</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 Ta O   1.0    12.6874526000000003    0.0000000000000000    0.0127671000000000     0.0000000000000000    3.8785898400000001    0.0000000000000000    -4.3284082200000000    0.0000000000000000   18.7313416599999982 Sm Ta O   3  17  47Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6232331400000000  0.5000000000000000  0.3324384200000000   0.3767668600000000  0.5000000000000000  0.6675615800000000   0.9737811300000000  0.0000000000000000  0.1454022200000000   0.8069154000000001  0.0000000000000000  0.2817784300000000   0.8953849600000000  0.0000000000000000  0.6488718499999999   0.7216115900000000  0.0000000000000000  0.4714275200000000   0.7655392800000000  0.0000000000000000  0.7838733900000000   0.7722164000000000  0.0000000000000000  0.9577826000000000   0.4895902100000000  0.0000000000000000  0.1917349600000000   0.5881139200000001  0.0000000000000000  0.6261520400000000   0.4118860800000000  0.0000000000000000  0.3738479600000000   0.5104097900000000  0.0000000000000000  0.8082650400000000   0.2277836000000000  0.0000000000000000  0.0422174000000000   0.2344607200000000  0.0000000000000000  0.2161266100000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2783884100000000  0.0000000000000000  0.5285724800000000   0.1046150400000000  0.0000000000000000  0.3511281500000000   0.1930846000000000  0.0000000000000000  0.7182215700000000   0.0262188700000000  0.0000000000000000  0.8545977800000000   0.9710278300000000  0.5000000000000000  0.1263088400000000   0.9126334800000000  0.0000000000000000  0.0355500300000000   0.9494378999999999  0.0000000000000000  0.3344608700000000   0.8558177700000000  0.0000000000000000  0.1921816500000000   0.7784485800000001  0.5000000000000000  0.2784334600000000   0.9217347900000000  0.0000000000000000  0.7633780600000000   0.8468571200000000  0.0000000000000000  0.5456266800000000   0.8934212800000000  0.5000000000000000  0.6508413300000000   0.6599562800000001  0.0000000000000000  0.0038738700000000   0.7644512500000000  0.0000000000000000  0.3777818800000000   0.8780204800000000  0.0000000000000000  0.8842676100000000   0.6331326300000000  0.0000000000000000  0.2560454100000000   0.7084064600000000  0.5000000000000000  0.4569680900000000   0.7491608300000000  0.0000000000000000  0.6733804100000000   0.7688203600000000  0.5000000000000000  0.7866069800000000   0.5265485400000001  0.0000000000000000  0.1045416000000000   0.8026905200000000  0.5000000000000000  0.9614694500000001   0.6250215900000000  0.0000000000000000  0.5366242100000000   0.5709918500000000  0.0000000000000000  0.3907494900000000   0.4976412100000000  0.5000000000000000  0.2114595000000000   0.6733944900000000  0.0000000000000000  0.8628389400000001   0.6044818000000001  0.0000000000000000  0.7344059199999999   0.5668602700000001  0.5000000000000000  0.6325358100000000   0.4331397300000000  0.5000000000000000  0.3674641900000000   0.3955182000000000  0.0000000000000000  0.2655940800000000   0.3266055100000000  0.0000000000000000  0.1371610600000000   0.5023587900000002  0.5000000000000000  0.7885405000000000   0.4290081500000000  0.0000000000000000  0.6092505100000001   0.3749784100000000  0.0000000000000000  0.4633757900000000   0.1973094800000000  0.5000000000000000  0.0385305500000000   0.4734514600000000  0.0000000000000000  0.8954584000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2311796400000000  0.5000000000000000  0.2133930200000000   0.2508391700000000  0.0000000000000000  0.3266195900000000   0.2915935400000000  0.5000000000000000  0.5430319100000001   0.3668673700000000  0.0000000000000000  0.7439545900000000   0.1219795200000000  0.0000000000000000  0.1157323900000000   0.2355487500000000  0.0000000000000000  0.6222181200000000   0.3400437200000000  0.0000000000000000  0.9961261300000001   0.1065787200000000  0.5000000000000000  0.3491586700000000   0.1531428800000000  0.0000000000000000  0.4543733200000000   0.0782652100000000  0.0000000000000000  0.2366219400000000   0.2215514200000000  0.5000000000000000  0.7215665400000000   0.1441822300000000  0.0000000000000000  0.8078183500000000   0.0505621000000000  0.0000000000000000  0.6655391300000000   0.0873665200000000  0.0000000000000000  0.9644499700000000   0.0289721700000000  0.5000000000000000  0.8736911600000000vasp-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     5     1 0.000 0.000 0.000