# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/26125cd4-b87a-474b-a14c-47c84de93fad/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 CaMoN3 / C2/m (12) / materials id 989635](https://mdr.nims.go.jp/datasets/dd83ba99-e26c-4f05-a423-6da0ea242497)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </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 Ca Mo N   1.0    12.1886609400000001    0.0000000000000000   -0.0223448000000000     0.0000000000000000    3.6728252800000001    0.0000000000000000    -1.6268583800000000    0.0000000000000000    6.1251036299999999 Ca Mo N   4   4  12Direct   0.8755665400000000  0.5000000000000000  0.6680984700000000   0.6244334600000000  0.0000000000000000  0.3319015300000000   0.3755665400000000  0.0000000000000000  0.6680984700000000   0.1244334600000000  0.5000000000000000  0.3319015300000000   0.6508796700000000  0.5000000000000000  0.8574528900000000   0.8491203300000000  0.0000000000000000  0.1425471100000000   0.1508796700000000  0.0000000000000000  0.8574528900000000   0.3491203300000000  0.5000000000000000  0.1425471100000000   0.6780245300000001  0.0000000000000000  0.9853604600000000   0.8426710700000000  0.0000000000000000  0.4170029200000000   0.5033806400000000  0.5000000000000000  0.1087961400000000   0.9966193600000000  0.0000000000000000  0.8912038600000000   0.8219754700000000  0.5000000000000000  0.0146395400000000   0.6573289300000000  0.5000000000000000  0.5829970799999999   0.1780245300000000  0.5000000000000000  0.9853604600000000   0.3426710700000000  0.5000000000000000  0.4170029200000000   0.0033806400000000  0.0000000000000000  0.1087961400000000   0.4966193600000000  0.5000000000000000  0.8912038600000000   0.3219754700000000  0.0000000000000000  0.0146395400000000   0.1573289300000000  0.0000000000000000  0.5829970799999999vasp-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