# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c3d19c5-6a2f-4241-b78c-bfd2c8c67b6a/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 CaN6 / Fddd (70) / materials id 676](https://mdr.nims.go.jp/datasets/40275a79-d778-4a7a-a084-0bce92a24c37)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 Ca   1.0     5.9030333400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9875030799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1597410600000000 N Ca  48   8Direct   0.9035801700000000  0.6813577600000000  0.6260218300000000   0.9035801700000000  0.8186422400000000  0.8739781700000000   0.2500000000000000  0.7500000000000000  0.3758635500000000   0.7500000000000000  0.7500000000000000  0.6241364500000000   0.0000000000000000  0.5000000000000000  0.8741364500000000   0.5000000000000000  0.5000000000000000  0.6258635500000000   0.6535801700000000  0.4313577600000000  0.6239781700000000   0.6535801700000000  0.5686422400000000  0.3760218300000000   0.3464198300000000  0.4313577600000000  0.3760218300000000   0.3464198300000000  0.5686422400000000  0.6239781700000000   0.5964198300000000  0.8186422400000000  0.6260218300000000   0.5964198300000000  0.6813577600000000  0.8739781700000000   0.9035801700000000  0.1813577600000000  0.1260218300000000   0.9035801700000000  0.3186422400000000  0.3739781700000000   0.2500000000000000  0.2500000000000000  0.8758635500000000   0.7500000000000000  0.2500000000000000  0.1241364500000000   0.0000000000000000  0.0000000000000000  0.3741364500000000   0.5000000000000000  0.0000000000000000  0.1258635500000000   0.6535801700000000  0.9313577600000000  0.1239781700000000   0.6535801700000000  0.0686422400000000  0.8760218300000000   0.3464198300000000  0.9313577600000000  0.8760218300000000   0.3464198300000000  0.0686422400000000  0.1239781700000000   0.5964198300000000  0.3186422400000000  0.1260218300000000   0.5964198300000000  0.1813577600000000  0.3739781700000000   0.4035801700000000  0.6813577600000000  0.1260218300000000   0.4035801700000000  0.8186422400000000  0.3739781700000000   0.7500000000000000  0.7500000000000000  0.8758635500000000   0.2500000000000000  0.7500000000000000  0.1241364500000000   0.5000000000000000  0.5000000000000000  0.3741364500000000   0.0000000000000000  0.5000000000000000  0.1258635500000000   0.1535801700000000  0.4313577600000000  0.1239781700000000   0.1535801700000000  0.5686422400000000  0.8760218300000000   0.8464198300000000  0.4313577600000000  0.8760218300000000   0.8464198300000000  0.5686422400000000  0.1239781700000000   0.0964198300000000  0.8186422400000000  0.1260218300000000   0.0964198300000000  0.6813577600000000  0.3739781700000000   0.4035801700000000  0.1813577600000000  0.6260218300000000   0.4035801700000000  0.3186422400000000  0.8739781700000000   0.7500000000000000  0.2500000000000000  0.3758635500000000   0.2500000000000000  0.2500000000000000  0.6241364500000000   0.5000000000000000  0.0000000000000000  0.8741364500000000   0.0000000000000000  0.0000000000000000  0.6258635500000000   0.1535801700000000  0.9313577600000000  0.6239781700000000   0.1535801700000000  0.0686422400000000  0.3760218300000000   0.8464198300000000  0.9313577600000000  0.3760218300000000   0.8464198300000000  0.0686422400000000  0.6239781700000000   0.0964198300000000  0.3186422400000000  0.6260218300000000   0.0964198300000000  0.1813577600000000  0.8739781700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000vasp-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