# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53477a79-d8d8-4d18-b69d-ce88284022f1/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 Zn2P2O7 / Pbcm (57) / materials id 559319](https://mdr.nims.go.jp/datasets/bbd6de61-f3d5-4474-959c-1e2ee328fd09)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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/POSCAR-unitcell Zn P O   1.0     4.9748902700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3414646599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4329713200000000 Zn P O  16  16  56Direct   0.1797070500000000  0.7567845700000000  0.1566912700000000   0.8202929500000000  0.2567845700000000  0.3433087300000000   0.4096904100000000  0.5461668500000000  0.4138060000000000   0.5903095899999999  0.4538331500000000  0.5861940000000000   0.4096904100000000  0.5461668500000000  0.0861940000000000   0.8202929500000000  0.2567845700000000  0.1566912700000000   0.1797070500000000  0.7567845700000000  0.3433087300000000   0.4096904100000000  0.9538331500000000  0.9138060000000000   0.4096904100000000  0.9538331500000000  0.5861940000000000   0.5903095899999999  0.0461668500000000  0.0861940000000000   0.1797070500000000  0.7432154300000000  0.8433087300000000   0.8202929500000000  0.2432154300000000  0.6566912700000000   0.5903095899999999  0.4538331500000000  0.9138060000000000   0.1797070500000000  0.7432154300000000  0.6566912700000000   0.8202929500000000  0.2432154300000000  0.8433087300000000   0.5903095899999999  0.0461668500000000  0.4138060000000000   0.6738999200000000  0.8505080800000000  0.7500000000000000   0.9212956600000000  0.8565179400000000  0.4968270300000000   0.3261000800000000  0.3505080800000000  0.7500000000000000   0.5390909300000000  0.4426826500000000  0.2500000000000000   0.9212956600000000  0.6434820600000000  0.5031729700000001   0.0787043400000000  0.1434820600000000  0.9968270299999999   0.3261000800000000  0.1494919200000000  0.2500000000000000   0.5390909300000000  0.0573173500000000  0.7500000000000000   0.9212956600000000  0.8565179400000000  0.0031729700000000   0.6738999200000000  0.6494919200000000  0.2500000000000000   0.0787043400000000  0.1434820600000000  0.5031729700000001   0.4609090700000000  0.9426826500000000  0.2500000000000000   0.9212956600000000  0.6434820600000000  0.9968270299999999   0.4609090700000000  0.5573173499999999  0.7500000000000000   0.0787043400000000  0.3565179400000000  0.0031729700000000   0.0787043400000000  0.3565179400000000  0.4968270300000000   0.4865740500000000  0.1679984700000000  0.1713616900000000   0.5134259500000000  0.6679984700000000  0.3286383100000000   0.6214552500000000  0.9513584899999999  0.3278405800000000   0.5134259500000000  0.8320015300000000  0.8286383100000000   0.6977561400000001  0.9354313200000000  0.5029810100000001   0.4865740500000000  0.3320015300000000  0.8286383100000000   0.3785447500000000  0.4513584900000000  0.1721594200000000   0.6977561400000001  0.9354313200000000  0.9970189900000000   0.7655191800000000  0.7500000000000000  0.0000000000000000   0.9398895700000000  0.7925386300000000  0.7500000000000000   0.3785447500000000  0.4513584900000000  0.3278405800000000   0.2344808200000000  0.2500000000000000  0.0000000000000000   0.9178231500000000  0.1376885900000000  0.5808421400000000   0.3785447500000000  0.0486415100000000  0.6721594200000001   0.9398895700000000  0.7074613700000000  0.2500000000000000   0.2403400200000000  0.0338983000000000  0.2500000000000000   0.6214552500000000  0.5486415100000002  0.8278405799999999   0.6214552500000000  0.9513584899999999  0.1721594200000000   0.1007404700000000  0.8592682800000000  0.5737015200000000   0.6214552500000000  0.5486415100000002  0.6721594200000001   0.5134259500000000  0.6679984700000000  0.1713616900000000   0.4865740500000000  0.1679984700000000  0.3286383100000000   0.1007404700000000  0.6407317200000000  0.4262984800000000   0.3022438600000000  0.0645686800000000  0.0029810100000000   0.8992595300000000  0.3592682800000000  0.5737015200000000   0.2344808200000000  0.2500000000000000  0.5000000000000000   0.9178231500000000  0.1376885900000000  0.9191578600000000   0.9178231500000000  0.3623114100000000  0.0808421400000000   0.1007404700000000  0.8592682800000000  0.9262984800000000   0.0601104300000000  0.2925386300000000  0.7500000000000000   0.3022438600000000  0.4354313200000000  0.5029810100000001   0.6977561400000001  0.5645686800000000  0.0029810100000000   0.0821768500000000  0.8623114100000000  0.0808421400000000   0.8992595300000000  0.3592682800000000  0.9262984800000000   0.7596599800000000  0.5338982999999999  0.2500000000000000   0.3022438600000000  0.4354313200000000  0.9970189900000000   0.8992595300000000  0.1407317200000000  0.0737015200000000   0.0821768500000000  0.6376885900000000  0.9191578600000000   0.0821768500000000  0.6376885900000000  0.5808421400000000   0.7077250800000000  0.3464267900000000  0.2500000000000000   0.0601104300000000  0.2074613700000000  0.2500000000000000   0.4865740500000000  0.3320015300000000  0.6713616900000000   0.2922749200000000  0.8464267900000000  0.2500000000000000   0.7655191800000000  0.7500000000000000  0.5000000000000000   0.5134259500000000  0.8320015300000000  0.6713616900000000   0.3785447500000000  0.0486415100000000  0.8278405799999999   0.8992595300000000  0.1407317200000000  0.4262984800000000   0.0821768500000000  0.8623114100000000  0.4191578600000000   0.6977561400000001  0.5645686800000000  0.4970189900000000   0.2922749200000000  0.6535732100000000  0.7500000000000000   0.7596599800000000  0.9661017000000000  0.7500000000000000   0.7077250800000000  0.1535732100000000  0.7500000000000000   0.2403400200000000  0.4661017000000000  0.7500000000000000   0.9178231500000000  0.3623114100000000  0.4191578600000000   0.3022438600000000  0.0645686800000000  0.4970189900000000   0.1007404700000000  0.6407317200000000  0.0737015200000000vasp-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     4     1     1 0.000 0.000 0.000