# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a008a99-3013-4343-b069-d1cd21751fcb/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 / Pbcm (57) / materials id 776108](https://mdr.nims.go.jp/datasets/54161189-b08d-49f0-a41f-5a76a3243897)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 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     5.2229368799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4704422399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0210651700000000 Li Nb O   8   8  24Direct   0.7452755300000000  0.2314848700000000  0.7500000000000000   0.7398047800000001  0.2500000000000000  0.0000000000000000   0.7398047800000001  0.2500000000000000  0.5000000000000000   0.7452755300000000  0.2685151300000000  0.2500000000000000   0.2547244700000000  0.7314848700000001  0.7500000000000000   0.2601952200000000  0.7500000000000000  0.0000000000000000   0.2601952200000000  0.7500000000000000  0.5000000000000000   0.2547244700000000  0.7685151299999999  0.2500000000000000   0.2421752100000000  0.2470870000000000  0.6252976400000000   0.2421752100000000  0.2470870000000000  0.8747023600000000   0.2421752100000000  0.2529130000000000  0.3747023600000000   0.2421752100000000  0.2529130000000000  0.1252976400000000   0.7578247900000000  0.7470870000000001  0.6252976400000000   0.7578247900000000  0.7470870000000001  0.8747023600000000   0.7578247900000000  0.7529129999999999  0.3747023600000000   0.7578247900000000  0.7529129999999999  0.1252976400000000   0.5658184600000000  0.0358059900000000  0.1562738900000000   0.5658184600000000  0.0358059900000000  0.3437261100000000   0.9296270100000000  0.0867461500000000  0.5945419199999999   0.9296270100000000  0.0867461500000000  0.9054580800000001   0.1300526100000000  0.1807704400000000  0.2500000000000000   0.3702407300000000  0.2500000000000000  0.0000000000000000   0.3702407300000000  0.2500000000000000  0.5000000000000000   0.1300526100000000  0.3192295600000000  0.7500000000000000   0.9296270100000000  0.4132538500000000  0.0945419200000000   0.9296270100000000  0.4132538500000000  0.4054580800000000   0.5658184600000000  0.4641940100000000  0.6562738900000000   0.5658184600000000  0.4641940100000000  0.8437261100000000   0.4341815400000000  0.5358059900000001  0.1562738900000000   0.4341815400000000  0.5358059900000001  0.3437261100000000   0.0703729900000000  0.5867461500000000  0.5945419199999999   0.0703729900000000  0.5867461500000000  0.9054580800000001   0.8699473900000000  0.6807704400000000  0.2500000000000000   0.6297592700000000  0.7500000000000000  0.0000000000000000   0.6297592700000000  0.7500000000000000  0.5000000000000000   0.8699473900000000  0.8192295600000000  0.7500000000000000   0.0703729900000000  0.9132538500000000  0.4054580800000000   0.0703729900000000  0.9132538500000000  0.0945419200000000   0.4341815400000000  0.9641940100000000  0.6562738900000000   0.4341815400000000  0.9641940100000000  0.8437261100000000vasp-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     4     1 0.000 0.000 0.000