# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9be37353-91e1-4d63-8555-bc2de0049677/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 Nb2Hg2O7 / Fd-3m (227) / materials id 13803](https://mdr.nims.go.jp/datasets/983219c1-0607-407e-bb9d-81026495ac53)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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 O Nb Hg   1.0    10.5259342500000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5259342500000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5259342500000006 O Nb Hg  56  16  16Direct   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.5588789100000000  0.2500000000000000   0.0000000000000000  0.8088789100000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.9411210900000000   0.9411210900000000  0.2500000000000000  0.2500000000000000   0.0588789100000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.5588789100000000   0.7500000000000000  0.4411210900000000  0.2500000000000000   0.6911210900000000  0.5000000000000000  0.5000000000000000   0.8088789100000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6911210900000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.1911210900000000   0.5000000000000000  0.0000000000000000  0.8088789100000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.0588789100000000  0.7500000000000000   0.0000000000000000  0.3088789100000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.4411210900000000   0.9411210900000000  0.7500000000000000  0.7500000000000000   0.0588789100000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.0588789100000000   0.7500000000000000  0.9411210900000000  0.7500000000000000   0.6911210900000000  0.0000000000000000  0.0000000000000000   0.8088789100000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.1911210900000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6911210900000000   0.5000000000000000  0.5000000000000000  0.3088789100000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.5588789100000000  0.7500000000000000   0.5000000000000000  0.8088789100000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.4411210900000000   0.4411210900000000  0.2500000000000000  0.7500000000000000   0.5588789100000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.0588789100000000   0.2500000000000000  0.4411210900000000  0.7500000000000000   0.1911210900000000  0.5000000000000000  0.0000000000000000   0.3088789100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6911210900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.6911210900000000   0.0000000000000000  0.0000000000000000  0.3088789100000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.0588789100000000  0.2500000000000000   0.5000000000000000  0.3088789100000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.9411210900000000   0.4411210900000000  0.7500000000000000  0.2500000000000000   0.5588789100000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.5588789100000000   0.2500000000000000  0.9411210900000000  0.2500000000000000   0.1911210900000000  0.0000000000000000  0.5000000000000000   0.3088789100000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1911210900000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.1911210900000000   0.0000000000000000  0.5000000000000000  0.8088789100000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000vasp-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