# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb1d9681-4026-42ad-946e-51547ca3a50c/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 Mg(ReO4)2 / P31m (157) / materials id 768770](https://mdr.nims.go.jp/datasets/0134e256-0cbc-4117-a4ed-336ad30ed3c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  18</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  72</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 Re O   1.0    10.2897771500000008    0.0000000000000000    0.0000000000000000    -5.1448885899999999    8.9112084100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9320839000000003 Mg Re O   3   6  24Direct   0.6666666700000000  0.3333333300000000  0.3617872400000000   0.0000000000000000  0.0000000000000000  0.8615606000000000   0.3333333300000000  0.6666666700000000  0.3617872400000000   0.3257395300000000  0.0000000000000000  0.4893956100000000   0.6599840800000000  0.0000000000000000  0.0058496200000000   0.0000000000000000  0.3257395300000000  0.4893956100000000   0.0000000000000000  0.6599840800000000  0.0058496200000000   0.3400159200000000  0.3400159200000000  0.0058496200000000   0.6742604700000000  0.6742604700000000  0.4893956100000000   0.1680355100000000  0.0000000000000000  0.6233226300000000   0.3188581500000000  0.0000000000000000  0.1410977700000000   0.4914753000000000  0.1620721600000000  0.5870092900000000   0.6506291799999999  0.0000000000000000  0.6576324000000000   0.6642848600000000  0.1615054800000000  0.1304771800000000   0.8257740600000000  0.0000000000000000  0.0888035600000000   0.4972206300000000  0.3357151400000000  0.1304771800000000   0.8379278400000000  0.3294031500000000  0.5870092900000000   0.0000000000000000  0.1680355100000000  0.6233226300000000   0.0000000000000000  0.3188581500000000  0.1410977700000000   0.6705968500000000  0.5085247000000002  0.5870092900000000   0.8384945200000000  0.5027793699999998  0.1304771800000000   0.1742259400000000  0.1742259400000000  0.0888035600000000   0.1620721600000000  0.4914753000000000  0.5870092900000000   0.0000000000000000  0.6506291799999999  0.6576324000000000   0.1615054800000000  0.6642848600000000  0.1304771800000000   0.0000000000000000  0.8257740600000000  0.0888035600000000   0.3493708200000000  0.3493708200000000  0.6576324000000000   0.3357151400000000  0.4972206300000000  0.1304771800000000   0.3294031500000000  0.8379278400000000  0.5870092900000000   0.5085247000000002  0.6705968500000000  0.5870092900000000   0.5027793699999998  0.8384945200000000  0.1304771800000000   0.6811418499999999  0.6811418499999999  0.1410977700000000   0.8319644900000001  0.8319644900000001  0.6233226300000000vasp-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     2     4 0.000 0.000 0.000