# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2013dc99-aafc-4203-a499-fda93a8c795e/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 Hf3N2O3 / Cmcm (63) / materials id 760007](https://mdr.nims.go.jp/datasets/189fc620-d4f3-41bf-83c0-967beffe08d1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 O   1.0     4.0134547500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4401726700000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4474531400000004 Hf N O  12   8  12Direct   0.0000000000000000  0.1925076100000000  0.2500000000000000   0.0000000000000000  0.1439324500000000  0.9429139000000000   0.0000000000000000  0.1439324500000000  0.5570861000000000   0.5000000000000000  0.3074923900000000  0.7500000000000000   0.5000000000000000  0.3560675500000000  0.0570861000000000   0.5000000000000000  0.3560675500000000  0.4429139000000000   0.5000000000000000  0.6925076100000001  0.2500000000000000   0.5000000000000000  0.6439324500000000  0.9429139000000000   0.5000000000000000  0.6439324500000000  0.5570861000000000   0.0000000000000000  0.8074923899999999  0.7500000000000000   0.0000000000000000  0.8560675500000000  0.0570861000000000   0.0000000000000000  0.8560675500000000  0.4429139000000000   0.0000000000000000  0.3010601900000000  0.4214655800000000   0.0000000000000000  0.3010601900000000  0.0785344200000000   0.5000000000000000  0.1989398100000000  0.5785344200000000   0.5000000000000000  0.1989398100000000  0.9214655800000000   0.5000000000000000  0.8010601900000001  0.4214655800000000   0.5000000000000000  0.8010601900000001  0.0785344200000000   0.0000000000000000  0.6989398099999999  0.5785344200000000   0.0000000000000000  0.6989398099999999  0.9214655800000000   0.0000000000000000  0.2473227900000000  0.7500000000000000   0.0000000000000000  0.0437057700000000  0.1163527100000000   0.0000000000000000  0.0437057700000000  0.3836472900000000   0.5000000000000000  0.2526772100000000  0.2500000000000000   0.5000000000000000  0.4562942300000000  0.8836472900000000   0.5000000000000000  0.4562942300000000  0.6163527100000000   0.5000000000000000  0.7473227900000000  0.7500000000000000   0.5000000000000000  0.5437057700000000  0.1163527100000000   0.5000000000000000  0.5437057700000000  0.3836472900000000   0.0000000000000000  0.7526772100000000  0.2500000000000000   0.0000000000000000  0.9562942300000000  0.8836472900000000   0.0000000000000000  0.9562942300000000  0.6163527100000000vasp-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     5     2     2 0.000 0.000 0.000