# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/add34ed0-731b-411a-9c71-e7a2bd819f6d/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 / Cmcm (63) / materials id 555257](https://mdr.nims.go.jp/datasets/e384e3c5-8cb0-4cf9-bc97-ff77956c3ddf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 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     7.8281781500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9243333699999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2874804400000004 Mg Bi P O   8   4   4  24Direct   0.1954245000000000  0.0962104500000000  0.2500000000000000   0.8045755000000000  0.0962104500000000  0.2500000000000000   0.8045755000000000  0.9037895499999999  0.7500000000000000   0.1954245000000000  0.9037895499999999  0.7500000000000000   0.6954245000000000  0.5962104500000001  0.2500000000000000   0.3045755000000000  0.5962104500000001  0.2500000000000000   0.3045755000000000  0.4037895500000000  0.7500000000000000   0.6954245000000000  0.4037895500000000  0.7500000000000000   0.5000000000000000  0.0979375800000000  0.7500000000000000   0.5000000000000000  0.9020624200000000  0.2500000000000000   0.0000000000000000  0.5979375800000000  0.7500000000000000   0.0000000000000000  0.4020624200000000  0.2500000000000000   0.5000000000000000  0.3025331800000000  0.2500000000000000   0.5000000000000000  0.6974668200000000  0.7500000000000000   0.0000000000000000  0.8025331800000000  0.2500000000000000   0.0000000000000000  0.1974668200000000  0.7500000000000000   0.6715123300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6227245100000001  0.5069464800000000   0.3370806500000000  0.2315182200000000  0.2500000000000000   0.6629193500000000  0.7684817800000000  0.7500000000000000   0.6715123300000000  0.0000000000000000  0.5000000000000000   0.6629193500000000  0.2315182200000000  0.2500000000000000   0.3284876700000000  0.0000000000000000  0.0000000000000000   0.3284876700000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.3772754900000000  0.0069464800000000   0.3370806500000000  0.7684817800000000  0.7500000000000000   0.5000000000000000  0.6227245100000001  0.9930535200000000   0.5000000000000000  0.3772754900000000  0.4930535200000000   0.1715123300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1227245100000000  0.5069464800000000   0.8370806500000000  0.7315182200000000  0.2500000000000000   0.1629193500000000  0.2684817800000000  0.7500000000000000   0.1715123300000000  0.5000000000000000  0.5000000000000000   0.1629193500000000  0.7315182200000000  0.2500000000000000   0.8284876700000000  0.5000000000000000  0.0000000000000000   0.8284876700000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.8772754900000000  0.0069464800000000   0.8370806500000000  0.2684817800000000  0.7500000000000000   0.0000000000000000  0.1227245100000000  0.9930535200000000   0.0000000000000000  0.8772754900000000  0.4930535200000000vasp-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     3     2     4 0.000 0.000 0.000