# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1d564283-f14c-43fc-ae1d-f2dbcc35cfa3/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 Zr2P2O9 / Cmce (64) / materials id 27132](https://mdr.nims.go.jp/datasets/96c46502-590d-4ea5-88d8-58d93b293c9b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 P Zr   1.0     6.6542955399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7080647700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8936652699999996 O P Zr  36   8   8Direct   0.5000000000000000  0.9358273600000000  0.3770535700000000   0.5000000000000000  0.5641726400000000  0.8770535699999999   0.5000000000000000  0.0641726400000000  0.6229464300000001   0.5000000000000000  0.4358273600000000  0.1229464300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6386402300000000  0.2720169200000000   0.5000000000000000  0.8613597700000000  0.7720169200000000   0.6760292700000000  0.6908143400000000  0.0845577000000000   0.3239707300000000  0.8091856600000000  0.5845577000000000   0.6760292700000000  0.3091856600000000  0.9154423000000000   0.3239707300000000  0.1908143400000000  0.4154423000000000   0.3239707300000000  0.3091856600000000  0.9154423000000000   0.6760292700000000  0.1908143400000000  0.4154423000000000   0.3239707300000000  0.6908143400000000  0.0845577000000000   0.6760292700000000  0.8091856600000000  0.5845577000000000   0.5000000000000000  0.1386402300000000  0.2279830800000000   0.5000000000000000  0.3613597700000000  0.7279830800000000   0.0000000000000000  0.4358273600000000  0.3770535700000000   0.0000000000000000  0.0641726400000000  0.8770535699999999   0.0000000000000000  0.5641726400000000  0.6229464300000001   0.0000000000000000  0.9358273600000000  0.1229464300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1386402300000000  0.2720169200000000   0.0000000000000000  0.3613597700000000  0.7720169200000000   0.1760292700000000  0.1908143400000000  0.0845577000000000   0.8239707300000000  0.3091856600000000  0.5845577000000000   0.1760292700000000  0.8091856600000000  0.9154423000000000   0.8239707300000000  0.6908143400000000  0.4154423000000000   0.8239707300000000  0.8091856600000000  0.9154423000000000   0.1760292700000000  0.6908143400000000  0.4154423000000000   0.8239707300000000  0.1908143400000000  0.0845577000000000   0.1760292700000000  0.3091856600000000  0.5845577000000000   0.0000000000000000  0.6386402300000000  0.2279830800000000   0.0000000000000000  0.8613597700000000  0.7279830800000000   0.5000000000000000  0.1064503300000000  0.3530932800000000   0.5000000000000000  0.3935496700000000  0.8530932800000000   0.5000000000000000  0.8935496700000000  0.6469067200000000   0.5000000000000000  0.6064503299999999  0.1469067200000000   0.0000000000000000  0.6064503299999999  0.3530932800000000   0.0000000000000000  0.8935496700000000  0.8530932800000000   0.0000000000000000  0.3935496700000000  0.6469067200000000   0.0000000000000000  0.1064503300000000  0.1469067200000000   0.5000000000000000  0.2062537300000000  0.0618735200000000   0.5000000000000000  0.2937462700000000  0.5618735200000000   0.5000000000000000  0.7937462700000000  0.9381264800000000   0.5000000000000000  0.7062537300000000  0.4381264800000000   0.0000000000000000  0.7062537300000000  0.0618735200000000   0.0000000000000000  0.7937462700000000  0.5618735200000000   0.0000000000000000  0.2937462700000000  0.9381264800000000   0.0000000000000000  0.2062537300000000  0.4381264800000000vasp-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     2 0.000 0.000 0.000