# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/abedd7e6-ce67-4503-8627-e789dcec8264/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 Re3Se4Br / P2_1/c (14) / materials id 624200](https://mdr.nims.go.jp/datasets/6628ae37-6417-4585-986e-fdcd8075b915)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</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     6.5539246200000001    0.0000000000000000    0.0828313400000000     0.0000000000000000   11.7135459399999995    0.0000000000000000    -4.5497799199999998    0.0000000000000000   10.3607835999999995 Re Se Br  12  16   4Direct   0.3035262800000000  0.9804192400000000  0.0596927300000000   0.9699722300000000  0.9321739700000000  0.8453718500000000   0.0294599800000000  0.1436949400000000  0.9375984300000000   0.0300277700000000  0.4321739700000000  0.6546281500000000   0.6964737200000000  0.0195807600000000  0.9403072700000000   0.0294599800000000  0.3563050600000000  0.4375984300000000   0.9705400199999999  0.8563050600000000  0.0624015700000000   0.6964737200000000  0.4804192400000000  0.4403072700000000   0.3035262800000000  0.5195807600000000  0.5596927300000001   0.9699722300000000  0.5678260300000000  0.3453718500000000   0.9705400199999999  0.6436949400000000  0.5624015700000000   0.0300277700000000  0.0678260300000000  0.1546281500000000   0.2926067400000000  0.5912739499999999  0.7662128500000001   0.7276965600000000  0.5590105200000000  0.6658444500000000   0.7073932600000000  0.0912739500000000  0.7337871499999999   0.3502548200000000  0.1802555000000000  0.1478662600000000   0.6497451800000000  0.8197445000000000  0.8521337400000000   0.6497451800000000  0.6802555000000000  0.3521337400000000   0.2373357900000000  0.7193746100000000  0.4722269800000000   0.2926067400000000  0.9087260500000000  0.2662128500000000   0.7626642100000001  0.2193746100000000  0.0277730200000000   0.2723034400000000  0.4409894800000000  0.3341555500000000   0.2723034400000000  0.0590105200000000  0.8341555500000000   0.2373357900000000  0.7806253900000000  0.9722269800000000   0.3502548200000000  0.3197445000000000  0.6478662600000000   0.7626642100000001  0.2806253900000000  0.5277730199999999   0.7073932600000000  0.4087260500000000  0.2337871500000000   0.7276965600000000  0.9409894800000000  0.1658444500000000   0.0903142800000000  0.3527141500000000  0.8798027900000001   0.9096857200000000  0.8527141499999999  0.6201972099999999   0.0903142800000000  0.1472858500000000  0.3798027900000000   0.9096857200000000  0.6472858500000001  0.1201972100000000vasp-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     3     2     2 0.000 0.000 0.000