# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef95c905-eb01-4bff-95de-372a4b576a98/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 HfP2O7 / Pa-3 (205) / materials id 770092](https://mdr.nims.go.jp/datasets/1d3931cb-0f78-49fe-830d-c736fb0d8034)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  28</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 P O   1.0     8.4185439500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4185439500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4185439500000001 Hf P O   4   8  28Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1081618900000000  0.8918381100000000  0.3918381100000000   0.1081618900000000  0.6081618900000000  0.8918381100000000   0.3918381100000000  0.1081618900000000  0.8918381100000000   0.3918381100000000  0.3918381100000000  0.3918381100000000   0.6081618900000000  0.6081618900000000  0.6081618900000000   0.6081618900000000  0.8918381100000000  0.1081618900000000   0.8918381100000000  0.1081618900000000  0.6081618900000000   0.8918381100000000  0.3918381100000000  0.1081618900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0576373700000000  0.7215054900000000  0.4212537100000000   0.0576373700000000  0.7784945100000000  0.9212537100000000   0.0787462900000000  0.9423626300000000  0.2215054900000000   0.0787462900000000  0.5576373700000000  0.7215054900000000   0.2215054900000000  0.0787462900000000  0.9423626300000000   0.2215054900000000  0.4212537100000000  0.4423626300000000   0.2784945100000000  0.5787462900000000  0.9423626300000000   0.2784945100000000  0.9212537100000000  0.4423626300000000   0.4212537100000000  0.0576373700000000  0.7215054900000000   0.4212537100000000  0.4423626300000000  0.2215054900000000   0.4423626300000000  0.2784945100000000  0.9212537100000000   0.4423626300000000  0.2215054900000000  0.4212537100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5576373700000000  0.7215054900000000  0.0787462900000000   0.5576373700000000  0.7784945100000000  0.5787462900000000   0.5787462900000000  0.5576373700000000  0.7784945100000000   0.5787462900000000  0.9423626300000000  0.2784945100000000   0.7215054900000000  0.0787462900000000  0.5576373700000000   0.7215054900000000  0.4212537100000000  0.0576373700000000   0.7784945100000000  0.5787462900000000  0.5576373700000000   0.7784945100000000  0.9212537100000000  0.0576373700000000   0.9212537100000000  0.0576373700000000  0.7784945100000000   0.9212537100000000  0.4423626300000000  0.2784945100000000   0.9423626300000000  0.2215054900000000  0.0787462900000000   0.9423626300000000  0.2784945100000000  0.5787462900000000vasp-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