# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da8c2ffa-cca7-4686-b152-445d33439442/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 P3N5 / C2/c (15) / materials id 567907](https://mdr.nims.go.jp/datasets/4e93308f-9c6d-426a-91f0-a14db2ed66b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  80</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 P N   1.0     8.1574249000000005    0.0000000000000000   -0.0102433900000000     0.0000000000000000    5.8658336899999997    0.0000000000000000    -4.0032370500000001    0.0000000000000000    8.2935398500000002 P N  12  20Direct   0.0000000000000000  0.5174579100000001  0.2500000000000000   0.1344559000000000  0.2041442600000000  0.5555168600000000   0.1344559000000000  0.7958557400000000  0.0555168600000000   0.3655441000000000  0.2958557400000000  0.4444831400000000   0.3655441000000000  0.7041442600000001  0.9444831400000000   0.5000000000000000  0.9825420900000000  0.7500000000000000   0.5000000000000000  0.0174579100000000  0.2500000000000000   0.6344559000000001  0.7041442600000001  0.5555168600000000   0.6344559000000001  0.2958557400000000  0.0555168600000000   0.8655441000000000  0.7958557400000000  0.4444831400000000   0.8655441000000000  0.2041442600000000  0.9444831400000000   0.0000000000000000  0.4825420900000000  0.7500000000000000   0.3553195200000000  0.1444669200000000  0.5996829299999999   0.1326630200000000  0.6380260099999999  0.1921576300000000   0.1446804800000000  0.3555330800000000  0.4003170700000000   0.6446804800000000  0.1444669200000000  0.9003170700000001   0.3673369800000000  0.1380260100000000  0.3078423700000000   0.3673369800000000  0.8619739900000000  0.8078423700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8553195200000000  0.3555330800000000  0.0996829300000000   0.1326630200000000  0.3619739900000000  0.6921576300000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8553195200000000  0.6444669199999999  0.5996829299999999   0.6326630200000001  0.1380260100000000  0.1921576300000000   0.6446804800000000  0.8555330800000001  0.4003170700000000   0.1446804800000000  0.6444669199999999  0.9003170700000001   0.8673369800000000  0.6380260099999999  0.3078423700000000   0.8673369800000000  0.3619739900000000  0.8078423700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3553195200000000  0.8555330800000001  0.0996829300000000   0.6326630200000001  0.8619739900000000  0.6921576300000001   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3     2 0.000 0.000 0.000