# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a9a09e7c-bc31-419c-9c84-6379c9d7489d/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 Mg2BiPO6 / Pnma (62) / materials id 558660](https://mdr.nims.go.jp/datasets/cbb2f624-a27f-4cb8-a94e-d960683d8937)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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>  48</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 = 525.107700     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 Mg Bi P O   1.0    11.8561861200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2909874400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8400595900000001 Mg Bi P O   8   4   4  24Direct   0.0998781600000000  0.7500000000000000  0.3112499800000000   0.5935127900000000  0.7500000000000000  0.7950215899999999   0.0935127900000000  0.7500000000000000  0.7049784100000001   0.4001218400000000  0.2500000000000000  0.8112499800000000   0.9064872100000000  0.2500000000000000  0.2950215900000000   0.4064872100000000  0.2500000000000000  0.2049784100000000   0.9001218400000000  0.2500000000000000  0.6887500200000001   0.5998781600000000  0.7500000000000000  0.1887500200000000   0.0980990500000000  0.2500000000000000  0.9876066600000000   0.5980990500000001  0.2500000000000000  0.5123933400000000   0.9019009500000000  0.7500000000000000  0.0123933400000000   0.4019009500000000  0.7500000000000000  0.4876066600000000   0.3017839200000000  0.7500000000000000  0.0254016400000000   0.1982160800000000  0.2500000000000000  0.5254016400000000   0.6982160800000000  0.2500000000000000  0.9745983600000000   0.8017839200000000  0.7500000000000000  0.4745983600000000   0.9933429200000000  0.4977963200000000  0.8269512300000000   0.0066570800000000  0.5022036800000000  0.1730487700000000   0.9933429200000000  0.0022036800000000  0.8269512300000000   0.1247936100000000  0.0063656900000000  0.5078984100000000   0.3752063900000000  0.9936343100000000  0.0078984100000000   0.2903804800000000  0.2500000000000000  0.3882919800000000   0.7513859100000000  0.7500000000000000  0.2935076800000000   0.7096195199999999  0.7500000000000000  0.6117080200000000   0.7486140900000000  0.2500000000000000  0.7935076800000000   0.7903804800000001  0.2500000000000000  0.1117080200000000   0.6247936100000000  0.4936343100000000  0.9921015900000000   0.5066570800000000  0.9977963200000000  0.3269512300000000   0.0066570800000000  0.9977963200000000  0.1730487700000000   0.6247936100000000  0.0063656900000000  0.9921015900000000   0.4933429200000000  0.0022036800000000  0.6730487700000001   0.8752063900000000  0.5063656900000000  0.4921015900000000   0.2486140900000000  0.2500000000000000  0.7064923200000000   0.2513859100000000  0.7500000000000000  0.2064923200000000   0.4933429200000000  0.4977963200000000  0.6730487700000001   0.1247936100000000  0.4936343100000000  0.5078984100000000   0.8752063900000000  0.9936343100000000  0.4921015900000000   0.2096195200000000  0.7500000000000000  0.8882919800000000   0.3752063900000000  0.5063656900000000  0.0078984100000000   0.5066570800000000  0.5022036800000000  0.3269512300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     4     3 0.000 0.000 0.000