# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82965fbd-def1-489a-82b6-9d18626bd512/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 ZrP2O7 / Pnnm (58) / materials id 557754](https://mdr.nims.go.jp/datasets/87c75a4e-9720-4ad6-9488-634b603b61c6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</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/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 Zr P O   1.0     6.7985398500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4851100499999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4427742900000000 Zr P O   2   4  14Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.3105878400000000  0.3928536500000000  0.0000000000000000   0.8105878399999999  0.1071463500000000  0.5000000000000000   0.1894121600000000  0.8928536499999999  0.5000000000000000   0.6894121600000001  0.6071463500000001  0.0000000000000000   0.6970324299999999  0.0670548200000000  0.2681169500000000   0.8811658800000000  0.2767641200000000  0.5000000000000000   0.3811658800000000  0.2232358800000000  0.0000000000000000   0.1970324300000000  0.4329451800000000  0.2318830500000000   0.6188341200000000  0.7767641199999999  0.0000000000000000   0.3029675700000000  0.9329451800000000  0.7318830500000000   0.8029675700000000  0.5670548200000001  0.2318830500000000   0.1188341200000000  0.7232358800000001  0.5000000000000000   0.8029675700000000  0.5670548200000001  0.7681169500000000   0.3029675700000000  0.9329451800000000  0.2681169500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1970324300000000  0.4329451800000000  0.7681169500000000   0.6970324299999999  0.0670548200000000  0.7318830500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     3     2     4 0.000 0.000 0.000