# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d232686b-bb23-4c2d-ac70-a3ff536b6e04/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 Ca3N2 / Pbcn (60) / materials id 568293](https://mdr.nims.go.jp/datasets/7e301586-fed8-4e01-a700-fd05aa38c299)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</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 N   1.0     8.8413337799999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1350402700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2798423300000001 Ca N  12   8Direct   0.8473060500000000  0.6065930800000000  0.6050533200000000   0.0000000000000000  0.9551470300000000  0.2500000000000000   0.5000000000000000  0.4551470300000000  0.2500000000000000   0.6526939500000000  0.1065930800000000  0.6050533200000000   0.3473060500000000  0.8934069200000000  0.3949466800000000   0.5000000000000000  0.5448529700000000  0.7500000000000000   0.8473060500000000  0.3934069200000000  0.1050533200000000   0.0000000000000000  0.0448529700000000  0.7500000000000000   0.1526939500000000  0.3934069200000000  0.3949466800000000   0.1526939500000000  0.6065930800000000  0.8949466800000000   0.3473060500000000  0.1065930800000000  0.8949466800000000   0.6526939500000000  0.8934069200000000  0.1050533200000000   0.1120534100000000  0.7527228600000000  0.5318079900000000   0.3879465900000000  0.7472771400000000  0.0318079900000000   0.3879465900000000  0.2527228600000000  0.5318079900000000   0.6120534100000000  0.7472771400000000  0.4681920100000000   0.8879465900000000  0.7527228600000000  0.9681920100000000   0.6120534100000000  0.2527228600000000  0.9681920100000000   0.8879465900000000  0.2472771400000000  0.4681920100000000   0.1120534100000000  0.2472771400000000  0.0318079900000000vasp-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     3     3 0.000 0.000 0.000