# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c9eace16-ec9e-48da-a943-2b059d171f1d/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 Na3La2(BO3)3 / Amm2 (38) / materials id 560129](https://mdr.nims.go.jp/datasets/609bf382-c890-4161-8226-19358144c68e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</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 = 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 Na La B O   1.0     5.1278100000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2974159800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2355186700000003 Na La B O   6   4   6  18Direct   0.0000000000000000  0.0000000000000000  0.4584892700000000   0.5000000000000000  0.0000000000000000  0.1256167100000000   0.5000000000000000  0.0000000000000000  0.7084341300000000   0.0000000000000000  0.5000000000000000  0.9584892699999999   0.5000000000000000  0.5000000000000000  0.6256167100000001   0.5000000000000000  0.5000000000000000  0.2084341300000000   0.0000000000000000  0.7125482700000000  0.3302275500000000   0.0000000000000000  0.2874517300000000  0.3302275500000000   0.0000000000000000  0.2125482700000000  0.8302275500000000   0.0000000000000000  0.7874517300000000  0.8302275500000000   0.5000000000000000  0.7833054100000000  0.5081879899999999   0.0000000000000000  0.0000000000000000  0.0567614600000000   0.5000000000000000  0.2166945900000000  0.5081879899999999   0.5000000000000000  0.2833054100000000  0.0081879900000000   0.0000000000000000  0.5000000000000000  0.5567614599999999   0.5000000000000000  0.7166945900000000  0.0081879900000000   0.0000000000000000  0.0000000000000000  0.8638564900000000   0.0000000000000000  0.1055889100000000  0.1504842400000000   0.5000000000000000  0.3277676400000000  0.4262685600000000   0.7349433500000000  0.8400833200000000  0.5427513200000000   0.0000000000000000  0.8944110900000000  0.1504842400000000   0.5000000000000000  0.6722323600000000  0.4262685600000000   0.7349433500000000  0.1599166800000000  0.5427513200000000   0.2650566500000000  0.8400833200000000  0.5427513200000000   0.2650566500000000  0.1599166800000000  0.5427513200000000   0.0000000000000000  0.5000000000000000  0.3638564900000000   0.0000000000000000  0.6055889100000000  0.6504842399999999   0.5000000000000000  0.8277676400000000  0.9262685600000000   0.7349433500000000  0.3400833200000000  0.0427513200000000   0.0000000000000000  0.3944110900000000  0.6504842399999999   0.5000000000000000  0.1722323600000000  0.9262685600000000   0.7349433500000000  0.6599166800000000  0.0427513200000000   0.2650566500000000  0.3400833200000000  0.0427513200000000   0.2650566500000000  0.6599166800000000  0.0427513200000000vasp-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     4     2     3 0.000 0.000 0.000