# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f57a324a-5b93-42db-8500-47a24fb35714/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 LaCoN3 / C2/m (12) / materials id 989643](https://mdr.nims.go.jp/datasets/e36f8e0f-e590-4749-88d9-a43f71bb2c72)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <rc><c>  72</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La Co N   1.0    10.5962879099999991    0.0000000000000000    0.0523721600000000     0.0000000000000000    4.0046937299999996    0.0000000000000000    -1.6658649600000000    0.0000000000000000    7.2019801899999996 La Co N   4   4  12Direct   0.3350003000000000  0.5000000000000000  0.7006409200000000   0.1649997000000000  0.0000000000000000  0.2993590800000000   0.8350003000000000  0.0000000000000000  0.7006409200000000   0.6649997000000001  0.5000000000000000  0.2993590800000000   0.0403597900000000  0.5000000000000000  0.6544987500000000   0.4596402100000000  0.0000000000000000  0.3455012500000000   0.5403597900000000  0.0000000000000000  0.6544987500000000   0.9596402100000000  0.5000000000000000  0.3455012500000000   0.3660532200000000  0.0000000000000000  0.5256950100000000   0.1339467800000000  0.5000000000000000  0.4743049900000000   0.1054537500000000  0.5000000000000000  0.8807712300000000   0.3504083200000000  0.0000000000000000  0.9579168600000000   0.3945462500000000  0.0000000000000000  0.1192287700000000   0.1495916800000000  0.5000000000000000  0.0420831400000000   0.8660532200000000  0.5000000000000000  0.5256950100000000   0.6339467800000000  0.0000000000000000  0.4743049900000000   0.6054537500000000  0.0000000000000000  0.8807712300000000   0.8504083200000000  0.5000000000000000  0.9579168600000000   0.8945462500000000  0.5000000000000000  0.1192287700000000   0.6495916800000000  0.0000000000000000  0.0420831400000000vasp-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     5     3 0.000 0.000 0.000