# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed90fea9-abd4-457d-92cb-17f582c8a8f7/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 Sr5Nb4O15 / P-3c1 (165) / materials id 761057](https://mdr.nims.go.jp/datasets/b080cdd8-dc09-4608-9c3e-5b3fa58e3d60)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  10</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 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>  30</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 Sr Nb O   1.0     5.6782590800000001    0.0000000000000000    0.0000000000000000    -2.8391295400000001    4.9175166099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.9420224700000013 Sr Nb O  10   8  30Direct   0.6666666700000000  0.3333333300000000  0.1405919000000000   0.6666666700000000  0.3333333300000000  0.4708736100000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.6405919000000000   0.6666666700000000  0.3333333300000000  0.9708736100000001   0.3333333300000000  0.6666666700000000  0.0291263900000000   0.3333333300000000  0.6666666700000000  0.3594081000000000   0.3333333300000000  0.6666666700000000  0.5291263899999998   0.3333333300000000  0.6666666700000000  0.8594081000000000   0.6666666700000000  0.3333333300000000  0.3028027700000000   0.0000000000000000  0.0000000000000000  0.0905359800000000   0.0000000000000000  0.0000000000000000  0.4094640200000000   0.0000000000000000  0.0000000000000000  0.5905359800000001   0.0000000000000000  0.0000000000000000  0.9094640200000000   0.6666666700000000  0.3333333300000000  0.8028027700000000   0.3333333300000000  0.6666666700000000  0.1971972300000000   0.3333333300000000  0.6666666700000000  0.6971972300000000   0.3350155500000000  0.0977553900000000  0.5551361299999999   0.3294522700000000  0.1130433100000000  0.3463166700000000   0.4514081100000000  0.0000000000000000  0.7500000000000000   0.5485918900000000  0.0000000000000000  0.2500000000000000   0.3294522700000000  0.2164089600000000  0.8463166700000000   0.3350155500000000  0.2372601700000000  0.0551361300000000   0.7627398300000000  0.0977553900000000  0.0551361300000000   0.7835910400000000  0.1130433100000000  0.8463166700000000   0.8869566900000000  0.2164089600000000  0.3463166700000000   0.9022446100000000  0.2372601700000000  0.5551361299999999   0.0977553900000000  0.3350155500000000  0.9448638700000001   0.7627398300000000  0.6649844499999999  0.5551361299999999   0.7835910400000000  0.6705477300000000  0.3463166700000000   0.1130433100000000  0.3294522700000000  0.1536833300000000   0.0000000000000000  0.4514081100000000  0.7500000000000000   0.0000000000000000  0.5485918900000000  0.2500000000000000   0.8869566900000000  0.6705477300000000  0.8463166700000000   0.2164089600000000  0.3294522700000000  0.6536833300000000   0.2372601700000000  0.3350155500000000  0.4448638700000000   0.9022446100000000  0.6649844499999999  0.0551361300000000   0.0977553900000000  0.7627398300000000  0.4448638700000000   0.1130433100000000  0.7835910400000000  0.6536833300000000   0.4514081100000000  0.4514081100000000  0.2500000000000000   0.5485918900000000  0.5485918900000000  0.7500000000000000   0.2164089600000000  0.8869566900000000  0.1536833300000000   0.2372601700000000  0.9022446100000000  0.9448638700000001   0.6649844499999999  0.7627398300000000  0.9448638700000001   0.6705477300000000  0.7835910400000000  0.1536833300000000   0.6705477300000000  0.8869566900000000  0.6536833300000000   0.6649844499999999  0.9022446100000000  0.4448638700000000vasp-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     4     4     1 0.000 0.000 0.000