# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bdb0be2c-60b8-4a3c-9dd2-e28be7158ae6/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 LiNbO3 / C2/c (15) / materials id 760701](https://mdr.nims.go.jp/datasets/40c0af6c-71b5-4157-98b7-0fe5f23d3f47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</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     5.6424316100000000    0.0000000000000000    0.0238322800000000     0.0000000000000000    8.7662600699999995    0.0000000000000000    -0.5903811900000000    0.0000000000000000    9.8117621499999998 Li Nb O   8   8  24Direct   0.5000000000000000  0.1312780800000000  0.2500000000000000   0.5000000000000000  0.2461098100000000  0.7500000000000000   0.5000000000000000  0.7538901900000000  0.2500000000000000   0.5000000000000000  0.8687219200000000  0.7500000000000000   0.0000000000000000  0.6312780800000000  0.2500000000000000   0.0000000000000000  0.7461098100000000  0.7500000000000000   0.0000000000000000  0.2538901900000000  0.2500000000000000   0.0000000000000000  0.3687219200000000  0.7500000000000000   0.2496107900000000  0.0726756700000000  0.5113148900000000   0.2503892100000000  0.5726756700000000  0.9886851100000000   0.2503892100000000  0.4273243300000000  0.4886851100000000   0.2496107900000000  0.9273243300000000  0.0113148900000000   0.7496107900000000  0.5726756700000000  0.5113148900000000   0.7503892100000000  0.0726756700000000  0.9886851100000000   0.7503892100000000  0.9273243300000000  0.4886851100000000   0.7496107900000000  0.4273243300000000  0.0113148900000000   0.9219431800000000  0.0813956300000000  0.3996180100000000   0.0780568200000000  0.0813956300000000  0.1003819900000000   0.4399278400000000  0.0455959300000000  0.8814405100000000   0.5600721600000000  0.0455959300000000  0.6185594900000000   0.1956500900000000  0.2503402000000000  0.6264404000000000   0.3043499100000000  0.2496598000000000  0.3735596000000000   0.1956500900000000  0.7496598000000000  0.1264404000000000   0.3043499100000000  0.7503402000000000  0.8735596000000000   0.9219431800000000  0.9186043699999999  0.8996180100000000   0.0780568200000000  0.9186043699999999  0.6003819900000000   0.4399278400000000  0.9544040700000000  0.3814405100000000   0.5600721600000000  0.9544040700000000  0.1185594900000000   0.4219431800000000  0.5813956300000001  0.3996180100000000   0.5780568200000000  0.5813956300000001  0.1003819900000000   0.9399278400000000  0.5455959300000000  0.8814405100000000   0.0600721600000000  0.5455959300000000  0.6185594900000000   0.6956500900000000  0.7503402000000000  0.6264404000000000   0.8043499100000000  0.7496598000000000  0.3735596000000000   0.6956500900000000  0.2496598000000000  0.1264404000000000   0.8043499100000000  0.2503402000000000  0.8735596000000000   0.4219431800000000  0.4186043700000000  0.8996180100000000   0.5780568200000000  0.4186043700000000  0.6003819900000000   0.9399278400000000  0.4544040700000000  0.3814405100000000   0.0600721600000000  0.4544040700000000  0.1185594900000000vasp-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