# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5109cfb0-8481-4d48-90e2-8b43d1122c48/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 Li5NbO5 / C2/c (15) / materials id 770799](https://mdr.nims.go.jp/datasets/29058a5d-1350-4dcf-8ef4-02704b97a0f5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  40</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 = 648.744200     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 Li Nb O   1.0     5.6696529299999998    0.0000000000000000    0.0056302500000000     0.0000000000000000    9.2116466300000006    0.0000000000000000    -2.2403376599999998    0.0000000000000000    8.6755640399999994 Li Nb O  20   4  20Direct   0.6251180900000000  0.6740436000000001  0.5605656900000000   0.8410115300000001  0.6139405499999999  0.9564931700000000   0.5000000000000000  0.8323613300000000  0.7500000000000000   0.1251180900000000  0.8259564000000000  0.0605656900000000   0.8410115300000001  0.3860594500000000  0.4564931700000000   0.6589884699999999  0.1139405500000000  0.5435068300000000   0.3748819100000000  0.6740436000000001  0.9394343100000000   0.0000000000000000  0.6676386700000000  0.2500000000000000   0.6589884699999999  0.8860594500000000  0.0435068300000000   0.8748819100000000  0.8259564000000000  0.4394343100000000   0.1251180900000000  0.1740436000000000  0.5605656900000000   0.3410115300000000  0.1139405500000000  0.9564931700000000   0.0000000000000000  0.3323613300000000  0.7500000000000000   0.6251180900000000  0.3259564000000000  0.0605656900000000   0.3410115300000000  0.8860594500000000  0.4564931700000000   0.1589884700000000  0.6139405499999999  0.5435068300000000   0.8748819100000000  0.1740436000000000  0.9394343100000000   0.5000000000000000  0.1676386700000000  0.2500000000000000   0.1589884700000000  0.3860594500000000  0.0435068300000000   0.3748819100000000  0.3259564000000000  0.4394343100000000   0.0000000000000000  0.9131931400000000  0.7500000000000000   0.5000000000000000  0.5868068600000000  0.2500000000000000   0.5000000000000000  0.4131931400000000  0.7500000000000000   0.0000000000000000  0.0868068600000000  0.2500000000000000   0.8402116900000001  0.8300348800000000  0.8943069700000000   0.6846023500000000  0.8878723800000000  0.5864420400000000   0.3402116900000000  0.6699651200000001  0.3943069700000000   0.6846023500000000  0.1121276200000000  0.0864420400000000   0.5000000000000000  0.6171032000000001  0.7500000000000000   0.0000000000000000  0.8828968000000000  0.2500000000000000   0.8153976500000000  0.3878723800000000  0.9135579600000000   0.1597883100000000  0.8300348800000000  0.6056930300000001   0.8153976500000000  0.6121276200000000  0.4135579600000000   0.6597883099999999  0.6699651200000001  0.1056930300000000   0.3402116900000000  0.3300348800000000  0.8943069700000000   0.1846023500000000  0.3878723800000000  0.5864420400000000   0.8402116900000001  0.1699651200000000  0.3943069700000000   0.1846023500000000  0.6121276200000000  0.0864420400000000   0.0000000000000000  0.1171032000000000  0.7500000000000000   0.5000000000000000  0.3828968000000000  0.2500000000000000   0.3153976500000000  0.8878723800000000  0.9135579600000000   0.6597883099999999  0.3300348800000000  0.6056930300000001   0.3153976500000000  0.1121276200000000  0.4135579600000000   0.1597883100000000  0.1699651200000000  0.1056930300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     2 0.000 0.000 0.000