# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/953903ff-d44f-4c0d-8c89-567e3df88a2e/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 BaCN2 / R-3c (167) / materials id 28898](https://mdr.nims.go.jp/datasets/b4ad6bd1-842c-4f4d-821d-e37e0c5de994)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</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 C N Ba   1.0    14.8286904800000006    0.0000000000000000    0.0000000000000000    -7.4143452500000002   12.8420226700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4926887999999998 C N Ba  18  36  18Direct   0.1160933800000000  0.6666666700000000  0.4166666700000000   0.8839066200000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.2172399500000000  0.2500000000000000   0.1160933800000000  0.4494267200000000  0.9166666700000000   0.0000000000000000  0.7827600500000000  0.7500000000000000   0.8839066200000000  0.5505732800000001  0.0833333300000000   0.7827600500000000  0.0000000000000000  0.7500000000000000   0.5505732800000001  0.6666666700000000  0.9166666700000000   0.6666666700000000  0.5505732800000001  0.5833333300000000   0.7827600500000000  0.7827600500000000  0.2500000000000000   0.6666666700000000  0.1160933800000000  0.0833333300000000   0.5505732800000001  0.8839066200000000  0.4166666700000000   0.4494267200000000  0.3333333300000000  0.0833333300000000   0.2172399500000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.8839066200000000  0.9166666700000000   0.4494267200000000  0.1160933800000000  0.5833333300000000   0.3333333300000000  0.4494267200000000  0.4166666700000000   0.2172399500000000  0.2172399500000000  0.7500000000000000   0.8589222200000000  0.5735652200000000  0.2268794800000000   0.0479763200000000  0.8077444499999999  0.8935461400000000   0.1410777800000000  0.7146429900000000  0.2731205200000000   0.0931014500000000  0.6186903500000001  0.5602128100000000   0.9068985500000000  0.5255888799999999  0.9397871900000000   0.9520236800000000  0.7597681100000000  0.6064538600000000   0.1410777800000000  0.4264347800000000  0.7731205200000000   0.9520236800000000  0.1922555500000000  0.1064538600000000   0.9068985500000000  0.3813096500000000  0.4397871900000000   0.0931014500000000  0.4744111200000000  0.0602128100000000   0.0479763200000000  0.2402318900000000  0.3935461400000000   0.8589222200000000  0.2853570100000000  0.7268794800000000   0.5255888799999999  0.9068985500000000  0.5602128100000000   0.7146429900000000  0.1410777800000000  0.2268794800000000   0.8077444499999999  0.0479763200000000  0.6064538600000000   0.7597681100000000  0.9520236800000000  0.8935461400000000   0.5735652200000000  0.8589222200000000  0.2731205200000000   0.6186903500000001  0.0931014500000000  0.9397871900000000   0.8077444499999999  0.7597681100000000  0.1064538600000000   0.6186903500000001  0.5255888799999999  0.4397871900000000   0.5735652200000000  0.7146429900000000  0.7731205200000000   0.7597681100000000  0.8077444499999999  0.3935461400000000   0.7146429900000000  0.5735652200000000  0.7268794800000000   0.5255888799999999  0.6186903500000001  0.0602128100000000   0.1922555500000000  0.2402318900000000  0.8935461400000000   0.3813096500000000  0.4744111200000000  0.5602128100000000   0.4744111200000000  0.3813096500000000  0.9397871900000000   0.4264347800000000  0.2853570100000000  0.2268794800000000   0.2402318900000000  0.1922555500000000  0.6064538600000000   0.2853570100000000  0.4264347800000000  0.2731205200000000   0.4744111200000000  0.0931014500000000  0.4397871900000000   0.2853570100000000  0.8589222200000000  0.7731205200000000   0.2402318900000000  0.0479763200000000  0.1064538600000000   0.4264347800000000  0.1410777800000000  0.7268794800000000   0.3813096500000000  0.9068985500000000  0.0602128100000000   0.1922555500000000  0.9520236800000000  0.3935461400000000   0.1243545500000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.7910212100000000  0.2500000000000000   0.8756454500000000  0.5423121200000001  0.5833333300000000   0.8756454500000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.2089787900000000  0.7500000000000000   0.1243545500000000  0.4576878800000000  0.4166666700000000   0.7910212100000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.1243545500000000  0.5833333300000000   0.5423121200000001  0.8756454500000000  0.9166666700000000   0.5423121200000001  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.5423121200000001  0.0833333300000000   0.7910212100000000  0.7910212100000000  0.7500000000000000   0.4576878800000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.4576878800000000  0.9166666700000000   0.2089787900000000  0.2089787900000000  0.2500000000000000   0.2089787900000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.8756454500000000  0.4166666700000000   0.4576878800000000  0.1243545500000000  0.0833333300000000vasp-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     2     2     3 0.000 0.000 0.000