# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b829060-900e-4729-a346-e532eee9c575/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 Na3GaB4O9 / P2_1/m (11) / materials id 766463](https://mdr.nims.go.jp/datasets/c2aee3cd-7566-4212-b9ba-bd86bc9d50a9)

## 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>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</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 Ga B O   1.0     6.2479153800000002    0.0000000000000000   -0.0002438700000000     0.0000000000000000    8.7121823299999992    0.0000000000000000    -1.0731575600000001    0.0000000000000000    6.7382834899999997 Na Ga B O   6   2   8  18Direct   0.7471499800000000  0.5337867800000000  0.8242114800000000   0.7471499800000000  0.9662132200000000  0.8242114800000000   0.5775279700000000  0.2500000000000000  0.5051620100000001   0.4224720300000000  0.7500000000000000  0.4948379900000000   0.2528500200000000  0.0337867800000000  0.1757885200000000   0.2528500200000000  0.4662132200000000  0.1757885200000000   0.7942003800000000  0.2500000000000000  0.1355006600000000   0.2057996200000000  0.7500000000000000  0.8644993400000001   0.9849592300000000  0.2500000000000000  0.7811999199999999   0.8771746800000000  0.7500000000000000  0.5269425400000001   0.7548994400000000  0.5445642700000000  0.2809439300000000   0.7548994400000000  0.9554357300000000  0.2809439300000000   0.2451005600000000  0.0445642700000000  0.7190560699999999   0.2451005600000000  0.4554357300000000  0.7190560699999999   0.1228253200000000  0.2500000000000000  0.4730574600000000   0.0150407700000000  0.7500000000000000  0.2188000800000000   0.8834887200000000  0.6083619600000000  0.1546158300000000   0.8834887200000000  0.8916380400000000  0.1546158300000000   0.9335966300000000  0.2500000000000000  0.5672788500000000   0.9237828100000000  0.7500000000000000  0.7404365700000000   0.7351101099999999  0.6110036800000000  0.4605154800000000   0.7351101099999999  0.8889963200000000  0.4605154800000000   0.7835629800000000  0.2500000000000000  0.8651193500000001   0.6378308600000000  0.0870931600000000  0.2215685100000000   0.6378308600000000  0.4129068400000000  0.2215685100000000   0.3621691400000000  0.9129068400000000  0.7784314900000000   0.3621691400000000  0.5870931600000000  0.7784314900000000   0.2164370200000000  0.7500000000000000  0.1348806500000000   0.2648898900000000  0.1110036800000000  0.5394845200000000   0.2648898900000000  0.3889963200000000  0.5394845200000000   0.0762171900000000  0.2500000000000000  0.2595634300000000   0.0664033700000000  0.7500000000000000  0.4327211500000000   0.1165112800000000  0.1083619600000000  0.8453841700000000   0.1165112800000000  0.3916380400000000  0.8453841700000000vasp-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