# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/204147cb-a99a-4ded-8bb4-41f79687657d/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 SrNb6O16 / Amm2 (38) / materials id 14482](https://mdr.nims.go.jp/datasets/ecc8ed0b-3ad6-439d-b27e-376f9178e7da)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  36</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Sr Nb   1.0     3.8923727900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4056395800000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8970670399999996 O Sr Nb  32   2  12Direct   0.0000000000000000  0.5000000000000000  0.0096034500000000   0.0000000000000000  0.5000000000000000  0.3575426900000000   0.0000000000000000  0.6499444000000000  0.1833214400000000   0.0000000000000000  0.3500556000000000  0.1833214400000000   0.0000000000000000  0.1916482400000000  0.9544663000000000   0.0000000000000000  0.8083517600000000  0.9544663000000000   0.0000000000000000  0.3722508200000000  0.8153966600000000   0.5000000000000000  0.5000000000000000  0.5052430999999999   0.5000000000000000  0.5000000000000000  0.7250876200000000   0.5000000000000000  0.3307370100000000  0.0360682600000000   0.5000000000000000  0.6692629900000000  0.0360682600000000   0.5000000000000000  0.3156677600000000  0.3151908100000000   0.5000000000000000  0.6843322400000000  0.3151908100000000   0.0000000000000000  0.1256202700000000  0.1113711800000000   0.0000000000000000  0.8743797300000000  0.1113711800000000   0.0000000000000000  0.6277491800000000  0.8153966600000000   0.0000000000000000  0.0000000000000000  0.5096034500000000   0.0000000000000000  0.0000000000000000  0.8575426900000001   0.0000000000000000  0.1499444000000000  0.6833214400000001   0.0000000000000000  0.8500556000000000  0.6833214400000001   0.0000000000000000  0.6916482400000000  0.4544663000000000   0.0000000000000000  0.3083517600000000  0.4544663000000000   0.0000000000000000  0.8722508200000000  0.3153966600000000   0.5000000000000000  0.0000000000000000  0.0052431000000000   0.5000000000000000  0.0000000000000000  0.2250876200000000   0.5000000000000000  0.8307370100000000  0.5360682600000000   0.5000000000000000  0.1692629900000000  0.5360682600000000   0.5000000000000000  0.8156677600000000  0.8151908100000000   0.5000000000000000  0.1843322400000000  0.8151908100000000   0.0000000000000000  0.6256202700000000  0.6113711800000000   0.0000000000000000  0.3743797300000000  0.6113711800000000   0.0000000000000000  0.1277491800000000  0.3153966600000000   0.5000000000000000  0.5000000000000000  0.8977652700000001   0.5000000000000000  0.0000000000000000  0.3977652700000000   0.0000000000000000  0.8142282800000000  0.8122872200000000   0.0000000000000000  0.6820779299999999  0.0582560300000000   0.0000000000000000  0.3179220700000000  0.0582560300000000   0.0000000000000000  0.5000000000000000  0.7075999500000000   0.0000000000000000  0.5000000000000000  0.4944420300000000   0.0000000000000000  0.1857717200000000  0.8122872200000000   0.0000000000000000  0.3142282800000000  0.3122872200000000   0.0000000000000000  0.1820779300000000  0.5582560300000000   0.0000000000000000  0.8179220700000001  0.5582560300000000   0.0000000000000000  0.0000000000000000  0.2075999500000000   0.0000000000000000  0.0000000000000000  0.9944420300000000   0.0000000000000000  0.6857717200000000  0.3122872200000000vasp-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     5     2     1 0.000 0.000 0.000