# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f7fd6ea-2e2b-4a9b-806b-896279aaf8a9/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 Re3(SeBr)7 / P31c (159) / materials id 680015](https://mdr.nims.go.jp/datasets/1dbee289-face-481a-b4a6-ece0a785069c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  28</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  28</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 294.080800     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 Re Se Br   1.0     9.6057020899999994    0.0000000000000000    0.0000000000000000    -4.8028510400000002    8.3187820200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.0727633499999989 Re Se Br  12  28  28Direct   0.8485363800000000  0.0229626700000000  0.4231899000000000   0.6401703000000001  0.4831435400000000  0.6575662900000000   0.4831435400000000  0.6401703000000001  0.1575662900000000   0.1514636200000000  0.1744262900000000  0.9231899000000000   0.9770373300000000  0.8255737100000000  0.4231899000000000   0.1570267400000000  0.5168564600000001  0.1575662900000000   0.1744262900000000  0.1514636200000000  0.4231899000000000   0.8255737100000000  0.9770373300000000  0.9231899000000000   0.0229626700000000  0.8485363800000000  0.9231899000000000   0.5168564600000001  0.1570267400000000  0.6575662900000000   0.3598297000000000  0.8429732599999999  0.1575662900000000   0.8429732599999999  0.3598297000000000  0.6575662900000000   0.0000000000000000  0.0000000000000000  0.0053015000000000   0.4548285500000000  0.3009246200000000  0.7347701600000001   0.0000000000000000  0.0000000000000000  0.5053015000000001   0.9459236300000000  0.6619037999999999  0.6432522400000000   0.3380962000000000  0.2840198300000000  0.6432522400000000   0.6666666700000000  0.3333333300000000  0.5751186900000000   0.2840198300000000  0.3380962000000000  0.1432522400000000   0.5451714500000000  0.8460960700000000  0.2347701600000000   0.1539039300000000  0.6990753800000000  0.2347701600000000   0.2103765300000000  0.0284324700000000  0.8458170100000000   0.6990753800000000  0.1539039300000000  0.7347701600000001   0.0417628400000000  0.3261174700000000  0.4372108600000000   0.7156453600000000  0.6738825300000000  0.9372108600000000   0.0540763700000000  0.7159801700000000  0.1432522400000000   0.2843546400000000  0.9582371600000000  0.4372108600000000   0.9715675300000000  0.1819440600000000  0.8458170100000000   0.8460960700000000  0.5451714500000000  0.7347701600000001   0.3333333300000000  0.6666666700000000  0.0751186900000000   0.3009246200000000  0.4548285500000000  0.2347701600000000   0.3261174700000000  0.0417628400000000  0.9372108600000000   0.9582371600000000  0.2843546400000000  0.9372108600000000   0.0284324700000000  0.2103765300000000  0.3458170100000000   0.1819440600000000  0.9715675300000000  0.3458170100000000   0.6738825300000000  0.7156453600000000  0.4372108600000000   0.8180559400000000  0.7896234700000000  0.8458170100000000   0.7896234700000000  0.8180559400000000  0.3458170100000000   0.6619037999999999  0.9459236300000000  0.1432522400000000   0.7159801700000000  0.0540763700000000  0.6432522400000000   0.5730198200000001  0.9236029800000000  0.8664836400000000   0.9236029800000000  0.5730198200000001  0.3664836400000000   0.0940368300000000  0.4149305400000000  0.7168258000000001   0.4149305400000000  0.0940368300000000  0.2168258000000000   0.3569448700000000  0.3289332700000000  0.5052054200000000   0.3397460400000000  0.9624872700000000  0.5775709900000000   0.9059631700000000  0.3208937200000000  0.2168258000000000   0.3208937200000000  0.9059631700000000  0.7168258000000001   0.0763970200000000  0.6494168499999999  0.8664836400000000   0.0000000000000000  0.0000000000000000  0.7529524700000000   0.6666666700000000  0.3333333300000000  0.8277503200000000   0.6227412400000000  0.6602539599999999  0.5775709900000000   0.3333333300000000  0.6666666700000000  0.3277503200000000   0.0000000000000000  0.0000000000000000  0.2529524700000000   0.6791062800000001  0.5850694599999999  0.2168258000000000   0.3289332700000000  0.3569448700000000  0.0052054200000000   0.0280115900000000  0.6710667299999999  0.0052054200000000   0.5850694599999999  0.6791062800000001  0.7168258000000001   0.6430551300000000  0.9719884100000000  0.0052054200000000   0.6602539599999999  0.6227412400000000  0.0775709900000000   0.9719884100000000  0.6430551300000000  0.5052054200000000   0.3772587600000000  0.0375127300000000  0.0775709900000000   0.0375127300000000  0.3772587600000000  0.5775709900000000   0.9624872700000000  0.3397460400000000  0.0775709900000000   0.6494168499999999  0.0763970200000000  0.3664836400000000   0.3505831500000000  0.4269801800000000  0.8664836400000000   0.4269801800000000  0.3505831500000000  0.3664836400000000   0.6710667299999999  0.0280115900000000  0.5052054200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 294.080800     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     1 0.000 0.000 0.000