# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/421f0ee3-0ede-4e7f-9c22-54b73113c6f8/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 LiNb(TeO4)3 / P2 (3) / materials id 758389](https://mdr.nims.go.jp/datasets/f57b223c-7222-456f-a798-573550d64a8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  96</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Nb Te O   1.0     4.9281656399999996    0.0000000000000000   -0.0510173900000000     0.0000000000000000    8.4449187099999996    0.0000000000000000    -0.1469484500000000    0.0000000000000000    5.2439334000000004 Li Nb Te O   1   1   3  12Direct   0.5000000000000000  0.1939348800000000  0.5000000000000000   0.0000000000000000  0.1010408500000000  0.0000000000000000   0.5000000000000000  0.4241998500000000  0.0000000000000000   0.5000000000000000  0.6045425600000001  0.5000000000000000   0.0000000000000000  0.9132549300000000  0.5000000000000000   0.7327738600000000  0.2612537400000000  0.8811985300000000   0.7115652800000001  0.5859548900000000  0.8214724300000000   0.7983445000000000  0.9333932600000000  0.7996614500000000   0.2973480800000000  0.4311040800000000  0.6717412000000000   0.2172389000000000  0.0753547000000000  0.6797742200000000   0.2492712200000000  0.7515942900000000  0.6396860200000001   0.7507287800000000  0.7515942900000000  0.3603139800000000   0.7827611000000000  0.0753547000000000  0.3202257800000000   0.7026519200000000  0.4311040800000000  0.3282588000000000   0.2016555000000000  0.9333932600000000  0.2003385500000000   0.2884347200000000  0.5859548900000000  0.1785275700000000   0.2672261400000000  0.2612537400000000  0.1188014700000000vasp-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     4 0.000 0.000 0.000