# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57a5d9d1-a0fb-4010-8e04-77aee69cc4fa/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 Hf3N4 / Fd-3m (227) / materials id 755988](https://mdr.nims.go.jp/datasets/37f2a80e-807f-4494-a70f-c2db277cd000)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_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/POSCAR-unitcell Hf N   1.0     8.9849226299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9849226299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9849226299999998 Hf N  24  32Direct   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.1328593600000000  0.6328593600000000  0.3671406400000000   0.3671406400000000  0.8671406400000000  0.3671406400000000   0.1328593600000000  0.8671406400000000  0.1328593600000000   0.3671406400000000  0.6328593600000000  0.1328593600000000   0.3828593600000000  0.6171406400000000  0.6171406400000000   0.6171406400000000  0.3828593600000000  0.6171406400000000   0.6171406400000000  0.6171406400000000  0.3828593600000000   0.3828593600000000  0.3828593600000000  0.3828593600000000   0.1328593600000000  0.1328593600000000  0.8671406400000000   0.3671406400000000  0.3671406400000000  0.8671406400000000   0.1328593600000000  0.3671406400000000  0.6328593600000000   0.3671406400000000  0.1328593600000000  0.6328593600000000   0.3828593600000000  0.1171406400000000  0.1171406400000000   0.6171406400000000  0.8828593600000000  0.1171406400000000   0.6171406400000000  0.1171406400000000  0.8828593600000000   0.3828593600000000  0.8828593600000000  0.8828593600000000   0.6328593600000000  0.6328593600000000  0.8671406400000000   0.8671406400000000  0.8671406400000000  0.8671406400000000   0.6328593600000000  0.8671406400000000  0.6328593600000000   0.8671406400000000  0.6328593600000000  0.6328593600000000   0.8828593600000000  0.6171406400000000  0.1171406400000000   0.1171406400000000  0.3828593600000000  0.1171406400000000   0.1171406400000000  0.6171406400000000  0.8828593600000000   0.8828593600000000  0.3828593600000000  0.8828593600000000   0.6328593600000000  0.1328593600000000  0.3671406400000000   0.8671406400000000  0.3671406400000000  0.3671406400000000   0.6328593600000000  0.3671406400000000  0.1328593600000000   0.8671406400000000  0.1328593600000000  0.1328593600000000   0.8828593600000000  0.1171406400000000  0.6171406400000000   0.1171406400000000  0.8828593600000000  0.6171406400000000   0.1171406400000000  0.1171406400000000  0.3828593600000000   0.8828593600000000  0.8828593600000000  0.3828593600000000vasp-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     2 0.000 0.000 0.000