# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a571b7ee-68f9-4512-bcc3-20e807adee75/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 NaTaGeO5 / C2/c (15) / materials id 6066](https://mdr.nims.go.jp/datasets/c55e02b6-e8ba-454b-9e6e-838bf86eaf5f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Na Ge Ta   1.0     6.8728051700000004    0.0000000000000000    0.0045017700000000     0.0000000000000000    8.9310158800000004    0.0000000000000000    -3.1486304199999999    0.0000000000000000    6.7363041600000004 O Na Ge Ta  20   4   4   4Direct   0.5000000000000000  0.4344222700000000  0.2500000000000000   0.5000000000000000  0.5655777300000000  0.7500000000000000   0.4027571900000000  0.2941873900000000  0.8892689800000000   0.5972428100000000  0.2941873900000000  0.6107310200000000   0.5972428100000000  0.7058126100000000  0.1107310200000000   0.4027571900000000  0.7058126100000000  0.3892689800000000   0.3036887500000000  0.9392081600000000  0.0894425900000000   0.6963112499999999  0.9392081600000000  0.4105574100000000   0.6963112499999999  0.0607918400000000  0.9105574100000000   0.3036887500000000  0.0607918400000000  0.5894425900000000   0.0000000000000000  0.9344222700000000  0.2500000000000000   0.0000000000000000  0.0655777300000000  0.7500000000000000   0.9027571900000000  0.7941873900000000  0.8892689800000000   0.0972428100000000  0.7941873900000000  0.6107310200000000   0.0972428100000000  0.2058126100000000  0.1107310200000000   0.9027571900000000  0.2058126100000000  0.3892689800000000   0.8036887500000001  0.4392081600000000  0.0894425900000000   0.1963112500000000  0.4392081600000000  0.4105574100000000   0.1963112500000000  0.5607918400000000  0.9105574100000000   0.8036887500000001  0.5607918400000000  0.5894425900000000   0.5000000000000000  0.8258356000000000  0.7500000000000000   0.5000000000000000  0.1741644000000000  0.2500000000000000   0.0000000000000000  0.3258356000000000  0.7500000000000000   0.0000000000000000  0.6741644000000000  0.2500000000000000   0.5000000000000000  0.8172155200000000  0.2500000000000000   0.5000000000000000  0.1827844800000000  0.7500000000000000   0.0000000000000000  0.3172155200000000  0.2500000000000000   0.0000000000000000  0.6827844800000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3     2     3 0.000 0.000 0.000