# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84f9b5a9-b3a5-4263-a54d-76e6064bee1b/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 Ba3(GaN2)2 / Pnna (52) / materials id 18297](https://mdr.nims.go.jp/datasets/78440ace-1e67-4632-b544-e1bae8bf3116)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 N Ga Ba   1.0     6.1978892099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4934115800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0185694400000003 N Ga Ba  16   8  12Direct   0.4800795100000000  0.4042325600000000  0.6717075400000000   0.4800795100000000  0.0957674400000000  0.8282924600000000   0.0199204900000000  0.5957674399999999  0.6717075400000000   0.0199204900000000  0.9042325600000000  0.8282924600000000   0.5199204900000001  0.5957674399999999  0.3282924600000000   0.5199204900000001  0.9042325600000000  0.1717075400000000   0.9800795100000000  0.4042325600000000  0.3282924600000000   0.9800795100000000  0.0957674400000000  0.1717075400000000   0.1407464200000000  0.3528487200000000  0.8720967400000000   0.1407464200000000  0.1471512800000000  0.6279032600000001   0.3592535800000000  0.6471512800000000  0.8720967400000000   0.3592535800000000  0.8528487200000000  0.6279032600000001   0.8592535800000000  0.8528487200000000  0.3720967400000000   0.6407464199999999  0.3528487200000000  0.1279032600000000   0.6407464199999999  0.1471512800000000  0.3720967400000000   0.8592535800000000  0.6471512800000000  0.1279032600000000   0.8375686800000000  0.2500000000000000  0.2500000000000000   0.6624313200000000  0.7500000000000000  0.2500000000000000   0.1624313200000000  0.7500000000000000  0.7500000000000000   0.3375686800000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.7297173200000000   0.7500000000000000  0.5000000000000000  0.2297173200000000   0.7500000000000000  0.0000000000000000  0.2702826800000000   0.2500000000000000  0.5000000000000000  0.7702826800000000   0.2500000000000000  0.5000000000000000  0.0942771300000000   0.2500000000000000  0.0000000000000000  0.4057228700000000   0.7500000000000000  0.5000000000000000  0.9057228700000000   0.7500000000000000  0.0000000000000000  0.5942771300000000   0.3906423400000000  0.1546890100000000  0.0876631200000000   0.3906423400000000  0.3453109900000000  0.4123368800000000   0.1093576600000000  0.8453109900000000  0.0876631200000000   0.1093576600000000  0.6546890100000000  0.4123368800000000   0.6093576600000000  0.8453109900000000  0.9123368800000000   0.6093576600000000  0.6546890100000000  0.5876631200000000   0.8906423400000000  0.1546890100000000  0.9123368800000000   0.8906423400000000  0.3453109900000000  0.5876631200000000vasp-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     2 0.000 0.000 0.000