# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6be79382-5c50-4337-a4eb-3d056be5dc7c/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 / Pa-3 (205) / materials id 5024](https://mdr.nims.go.jp/datasets/b7862c50-3ecb-4ad0-b3f9-801f2098d0da)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>   4</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     8.4730805399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4730805399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4730805399999998 O P Zr  28   8   4Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4424411400000000  0.7231214000000000  0.5776815799999999   0.9424411400000000  0.7768786000000000  0.4223184200000000   0.5575588600000000  0.2231214000000000  0.9223184200000000   0.7768786000000000  0.4223184200000000  0.9424411400000000   0.9223184200000000  0.5575588600000000  0.2231214000000000   0.4223184200000000  0.9424411400000000  0.7768786000000000   0.7231214000000000  0.5776815799999999  0.4424411400000000   0.5776815799999999  0.4424411400000000  0.7231214000000000   0.9424411400000000  0.7231214000000000  0.9223184200000000   0.9223184200000000  0.9424411400000000  0.7231214000000000   0.7231214000000000  0.9223184200000000  0.9424411400000000   0.7768786000000000  0.0776815800000000  0.4424411400000000   0.4223184200000000  0.5575588600000000  0.2768786000000000   0.2768786000000000  0.4223184200000000  0.5575588600000000   0.5776815799999999  0.0575588600000000  0.2231214000000000   0.0776815800000000  0.4424411400000000  0.7768786000000000   0.2231214000000000  0.5776815799999999  0.0575588600000000   0.4424411400000000  0.7768786000000000  0.0776815800000000   0.0575588600000000  0.2231214000000000  0.5776815799999999   0.5575588600000000  0.2768786000000000  0.4223184200000000   0.0575588600000000  0.2768786000000000  0.0776815800000000   0.0776815800000000  0.0575588600000000  0.2768786000000000   0.2768786000000000  0.0776815800000000  0.0575588600000000   0.2231214000000000  0.9223184200000000  0.5575588600000000   0.8925243700000000  0.6074756299999999  0.3925243700000000   0.6074756299999999  0.3925243700000000  0.8925243700000000   0.3925243700000000  0.8925243700000000  0.6074756299999999   0.1074756300000000  0.1074756300000000  0.1074756300000000   0.1074756300000000  0.3925243700000000  0.6074756299999999   0.3925243700000000  0.6074756299999999  0.1074756300000000   0.6074756299999999  0.1074756300000000  0.3925243700000000   0.8925243700000000  0.8925243700000000  0.8925243700000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  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     2     2     2 0.000 0.000 0.000