# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/465e6fe1-75a5-4f95-b914-e8e546b78670/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 Na2Li3GaO4 / Pnnm (58) / materials id 540945](https://mdr.nims.go.jp/datasets/bfa7e24e-4f78-455c-95e5-4e2f21f35e96)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 Ga Na O Li   1.0     7.9169442099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2185232199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5008034700000001 Ga Na O Li   4   8  16  12Direct   0.7747574000000000  0.8758502500000001  0.0000000000000000   0.2252426000000000  0.1241497500000000  0.0000000000000000   0.2747574000000000  0.6241497499999999  0.5000000000000000   0.7252426000000001  0.3758502500000000  0.5000000000000000   0.2586737700000000  0.7525961000000000  0.0000000000000000   0.7413262300000000  0.2474039000000000  0.0000000000000000   0.7586737700000000  0.7474039000000000  0.5000000000000000   0.2413262300000000  0.2525961000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7412099000000000   0.0000000000000000  0.5000000000000000  0.7587901000000000   0.5000000000000000  0.0000000000000000  0.2587901000000000   0.0000000000000000  0.5000000000000000  0.2412099000000000   0.5631676400000001  0.7750174800000000  0.0000000000000000   0.4368323600000000  0.2249825200000000  0.0000000000000000   0.0631676400000000  0.7249825200000000  0.5000000000000000   0.9368323600000000  0.2750174800000000  0.5000000000000000   0.8033566300000000  0.9895766800000000  0.7573831400000000   0.1966433700000000  0.0104233200000000  0.7573831400000000   0.3033566300000000  0.5104233200000000  0.7426168600000000   0.6966433700000000  0.4895766800000000  0.7426168600000000   0.1966433700000000  0.0104233200000000  0.2426168600000000   0.8033566300000000  0.9895766800000000  0.2426168600000000   0.6966433700000000  0.4895766800000000  0.2573831400000000   0.3033566300000000  0.5104233200000000  0.2573831400000000   0.9516650400000000  0.7219929199999999  0.0000000000000000   0.0483349600000000  0.2780070800000000  0.0000000000000000   0.4516650400000000  0.7780070800000000  0.5000000000000000   0.5483349600000000  0.2219929200000000  0.5000000000000000   0.4849966100000000  0.3517324800000000  0.7553114599999999   0.5150033899999999  0.6482675200000000  0.7553114599999999   0.9849966100000001  0.1482675200000000  0.7446885400000001   0.0150033900000000  0.8517324800000000  0.7446885400000001   0.5150033899999999  0.6482675200000000  0.2446885400000000   0.4849966100000000  0.3517324800000000  0.2446885400000000   0.0150033900000000  0.8517324800000000  0.2553114600000000   0.9849966100000001  0.1482675200000000  0.2553114600000000   0.2648205400000000  0.4165098800000000  0.0000000000000000   0.7351794600000000  0.5834901200000000  0.0000000000000000   0.7648205400000000  0.0834901200000000  0.5000000000000000   0.2351794600000000  0.9165098800000000  0.5000000000000000vasp-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     2     2     3 0.000 0.000 0.000