# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b52d6ae-e2e9-43cd-b47d-9db4b5dfe671/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 NaP4N7 / C2/c (15) / materials id 29598](https://mdr.nims.go.jp/datasets/fb3d3875-4275-4aa1-85db-2d6043d35767)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</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/POSCAR-unitcell Na P N   1.0    12.3332317000000007    0.0000000000000000    0.0064816300000000     0.0000000000000000    8.5480730600000001    0.0000000000000000    -1.1223542300000000    0.0000000000000000    5.0285000000000002 Na P N   4  16  28Direct   0.5000000000000000  0.7088040000000000  0.7500000000000000   0.5000000000000000  0.2911960000000000  0.2500000000000000   0.0000000000000000  0.2088040000000000  0.7500000000000000   0.0000000000000000  0.7911960000000000  0.2500000000000000   0.1724149300000000  0.9230158200000000  0.8031576000000000   0.8275850700000000  0.9230158200000000  0.6968424000000000   0.8275850700000000  0.0769841800000000  0.1968424000000000   0.1724149300000000  0.0769841800000000  0.3031576000000000   0.6226903900000000  0.0811684100000000  0.7857203100000000   0.3773096100000000  0.0811684100000000  0.7142796900000000   0.3773096100000000  0.9188315900000000  0.2142796900000000   0.6226903900000000  0.9188315900000000  0.2857203100000000   0.6724149300000000  0.4230158200000000  0.8031576000000000   0.3275850700000000  0.4230158200000000  0.6968424000000000   0.3275850700000000  0.5769841800000000  0.1968424000000000   0.6724149300000000  0.5769841800000000  0.3031576000000000   0.1226903900000000  0.5811684100000001  0.7857203100000000   0.8773096100000000  0.5811684100000001  0.7142796900000000   0.8773096100000000  0.4188315900000000  0.2142796900000000   0.1226903900000000  0.4188315900000000  0.2857203100000000   0.5000000000000000  0.0199765500000000  0.7500000000000000   0.5000000000000000  0.9800234500000000  0.2500000000000000   0.8697383100000000  0.0498294400000000  0.9272535500000000   0.1302616900000000  0.0498294400000000  0.5727464500000000   0.1302616900000000  0.9501705600000000  0.0727464500000000   0.8697383100000000  0.9501705600000000  0.4272535500000000   0.6424371200000000  0.2512649300000000  0.6880849900000000   0.3575628800000000  0.2512649300000000  0.8119150100000000   0.3575628800000000  0.7487350699999999  0.3119150100000000   0.6424371200000000  0.7487350699999999  0.1880849900000000   0.3153437900000000  0.9518276100000000  0.8928582899999999   0.6846562100000000  0.9518276100000000  0.6071417100000001   0.6846562100000000  0.0481723900000000  0.1071417100000000   0.3153437900000000  0.0481723900000000  0.3928582900000000   0.0000000000000000  0.5199765500000000  0.7500000000000000   0.0000000000000000  0.4800234500000000  0.2500000000000000   0.3697383100000000  0.5498294400000000  0.9272535500000000   0.6302616900000000  0.5498294400000000  0.5727464500000000   0.6302616900000000  0.4501705600000000  0.0727464500000000   0.3697383100000000  0.4501705600000000  0.4272535500000000   0.1424371200000000  0.7512649300000001  0.6880849900000000   0.8575628800000000  0.7512649300000001  0.8119150100000000   0.8575628800000000  0.2487350700000000  0.3119150100000000   0.1424371200000000  0.2487350700000000  0.1880849900000000   0.8153437900000000  0.4518276100000000  0.8928582899999999   0.1846562100000000  0.4518276100000000  0.6071417100000001   0.1846562100000000  0.5481723900000000  0.1071417100000000   0.8153437900000000  0.5481723900000000  0.3928582900000000vasp-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     4 0.000 0.000 0.000