# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/16f3dc6e-96b7-45a4-b58b-14638af4e66a/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 BaSiN2 / Cmce (64) / materials id 3777](https://mdr.nims.go.jp/datasets/4ef54ffd-159a-480a-8571-85c0730c38bf)

## 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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</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 Si Ba   1.0     5.6147117499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3844493399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5814902899999996 N Si Ba  16   8   8Direct   0.2500000000000000  0.0982792100000000  0.2500000000000000   0.7500000000000000  0.4017207900000000  0.7500000000000000   0.2500000000000000  0.4017207900000000  0.7500000000000000   0.7500000000000000  0.0982792100000000  0.2500000000000000   0.5000000000000000  0.3981044700000000  0.4187459800000000   0.0000000000000000  0.3981044700000000  0.0812540200000000   0.5000000000000000  0.1018955300000000  0.9187459800000000   0.0000000000000000  0.1018955300000000  0.5812540200000000   0.7500000000000000  0.5982792100000001  0.2500000000000000   0.2500000000000000  0.9017207899999999  0.7500000000000000   0.7500000000000000  0.9017207899999999  0.7500000000000000   0.2500000000000000  0.5982792100000001  0.2500000000000000   0.0000000000000000  0.8981044700000000  0.4187459800000000   0.5000000000000000  0.8981044700000000  0.0812540200000000   0.0000000000000000  0.6018955300000000  0.9187459800000000   0.5000000000000000  0.6018955300000000  0.5812540200000000   0.0000000000000000  0.0494690800000000  0.3595716100000000   0.0000000000000000  0.4505309200000000  0.8595716100000000   0.5000000000000000  0.4505309200000000  0.6404283900000001   0.5000000000000000  0.0494690800000000  0.1404283900000000   0.5000000000000000  0.5494690800000002  0.3595716100000000   0.5000000000000000  0.9505309199999999  0.8595716100000000   0.0000000000000000  0.9505309199999999  0.6404283900000001   0.0000000000000000  0.5494690800000002  0.1404283900000000   0.5000000000000000  0.3351840300000000  0.0644432300000000   0.0000000000000000  0.1648159700000000  0.9355567700000000   0.5000000000000000  0.1648159700000000  0.5644432300000000   0.0000000000000000  0.3351840300000000  0.4355567700000000   0.0000000000000000  0.8351840300000000  0.0644432300000000   0.5000000000000000  0.6648159700000000  0.9355567700000000   0.0000000000000000  0.6648159700000000  0.5644432300000000   0.5000000000000000  0.8351840300000000  0.4355567700000000vasp-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