# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac9747c6-de44-4791-b2c1-67c014d05b1a/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 NbBr2O / C2 (5) / materials id 550070](https://mdr.nims.go.jp/datasets/9f462e62-e972-4551-845e-34c6b10e60e5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</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>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 = 520.000000     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 = 520.000000     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 Br Nb O   1.0    14.4518366999999994    0.0000000000000000   -0.1118547600000000     0.0000000000000000    3.9003787700000001    0.0000000000000000    -1.7956413899999999    0.0000000000000000    6.7583506599999996 Br Nb O   8   4   4Direct   0.1269582100000000  0.0511053800000000  0.5691033599999999   0.1499060300000000  0.0449395900000000  0.0822708600000000   0.3500939700000000  0.5449395900000000  0.9177291400000001   0.3730417900000000  0.5511053800000000  0.4308966400000000   0.6269582100000000  0.5511053800000000  0.5691033599999999   0.6499060300000000  0.5449395900000000  0.0822708600000000   0.8500939700000000  0.0449395900000000  0.9177291400000001   0.8730417900000000  0.0511053800000000  0.4308966400000000   0.0000844000000000  0.0126824800000000  0.7849280300000000   0.4999156000000000  0.5126824800000001  0.2150719700000000   0.5000844000000000  0.5126824800000001  0.7849280300000000   0.9999156000000000  0.0126824800000000  0.2150719700000000   0.0002031900000000  0.5381155500000000  0.7772485600000000   0.4997968100000000  0.0381155500000000  0.2227514400000000   0.5002031900000000  0.0381155500000000  0.7772485600000000   0.9997968100000000  0.5381155500000000  0.2227514400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1     5     3 0.000 0.000 0.000