# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/732ac3d2-d5f0-4b7b-b1d3-82bbf1d93171/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 TiPN3 / C2/c (15) / materials id 989624](https://mdr.nims.go.jp/datasets/ce76379d-b7fb-4607-8d75-e7c984bd2213)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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 Ti P N   1.0     9.3405904300000007    0.0000000000000000    0.0127013600000000     0.0000000000000000    8.6239996300000001    0.0000000000000000    -0.9919422000000000    0.0000000000000000    4.8539544499999998 Ti P N   8   8  24Direct   0.0000000000000000  0.2823227500000000  0.7500000000000000   0.0000000000000000  0.1025306000000000  0.2500000000000000   0.0000000000000000  0.7176772499999999  0.2500000000000000   0.0000000000000000  0.8974694000000000  0.7500000000000000   0.5000000000000000  0.7823227500000001  0.7500000000000000   0.5000000000000000  0.6025306000000000  0.2500000000000000   0.5000000000000000  0.2176772500000000  0.2500000000000000   0.5000000000000000  0.3974694000000000  0.7500000000000000   0.1998516100000000  0.5869238500000000  0.7946148100000000   0.1998516100000000  0.4130761500000000  0.2946148100000000   0.8001483899999999  0.4130761500000000  0.2053851900000000   0.8001483899999999  0.5869238500000000  0.7053851900000000   0.6998516100000001  0.0869238500000000  0.7946148100000000   0.6998516100000001  0.9130761500000000  0.2946148100000000   0.3001483900000000  0.9130761500000000  0.2053851900000000   0.3001483900000000  0.0869238500000000  0.7053851900000000   0.1446941400000000  0.5659144300000001  0.0935667600000000   0.3799862400000000  0.5945027400000000  0.8617905000000000   0.6200137600000000  0.4054972600000000  0.1382095000000000   0.1446941400000000  0.4340855700000000  0.5935667600000001   0.1197520600000000  0.2649619800000000  0.1302857700000000   0.8802479400000001  0.7350380200000000  0.8697142300000000   0.8802479400000001  0.2649619800000000  0.3697142300000000   0.8553058600000000  0.4340855700000000  0.9064332400000000   0.6200137600000000  0.5945027400000000  0.6382095000000000   0.1197520600000000  0.7350380200000000  0.6302857700000000   0.3799862400000000  0.4054972600000000  0.3617905000000000   0.8553058600000000  0.5659144300000001  0.4064332400000000   0.6446941400000000  0.0659144300000000  0.0935667600000000   0.8799862400000000  0.0945027400000000  0.8617905000000000   0.1200137600000000  0.9054972600000000  0.1382095000000000   0.6446941400000000  0.9340855700000000  0.5935667600000001   0.6197520599999999  0.7649619800000000  0.1302857700000000   0.3802479400000000  0.2350380200000000  0.8697142300000000   0.3802479400000000  0.7649619800000000  0.3697142300000000   0.3553058600000000  0.9340855700000000  0.9064332400000000   0.1200137600000000  0.0945027400000000  0.6382095000000000   0.6197520599999999  0.2350380200000000  0.6302857700000000   0.8799862400000000  0.9054972600000000  0.3617905000000000   0.3553058600000000  0.0659144300000000  0.4064332400000000vasp-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