# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e003f41-cec0-4c9d-8671-b9a79be38f59/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 Nb(SeBr)2 / C2/m (12) / materials id 569623](https://mdr.nims.go.jp/datasets/b9cc593a-d918-4037-a1d3-2216c8b108eb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</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 = 281.170500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Nb Se Br   1.0     6.5827756600000003    0.0000000000000000    0.0697704000000000     0.0000000000000000   11.6520796299999994    0.0000000000000000    -2.5037396300000001    0.0000000000000000    6.7011426299999997 Nb Se Br   4   8   8Direct   0.0000000000000000  0.1266007200000000  0.0000000000000000   0.5000000000000000  0.3733992800000000  0.0000000000000000   0.5000000000000000  0.6266007200000000  0.0000000000000000   0.0000000000000000  0.8733992800000000  0.0000000000000000   0.1321407300000000  0.0000000000000000  0.3234975100000000   0.3482568700000000  0.0000000000000000  0.1298846800000000   0.6517431300000001  0.0000000000000000  0.8701153200000000   0.8678592700000000  0.0000000000000000  0.6765024900000001   0.6321407299999999  0.5000000000000000  0.3234975100000000   0.8482568699999999  0.5000000000000000  0.1298846800000000   0.1517431300000000  0.5000000000000000  0.8701153200000000   0.3678592700000000  0.5000000000000000  0.6765024900000001   0.7277902600000000  0.2914356100000000  0.7734800500000000   0.7722097400000000  0.2085643900000000  0.2265199500000000   0.2277902600000000  0.2085643900000000  0.7734800500000000   0.2722097400000000  0.2914356100000000  0.2265199500000000   0.2277902600000000  0.7914356100000000  0.7734800500000000   0.2722097400000000  0.7085643900000000  0.2265199500000000   0.7277902600000000  0.7085643900000000  0.7734800500000000   0.7722097400000000  0.7914356100000000  0.2265199500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     3 0.000 0.000 0.000