# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81cc9bdc-cd9d-4f50-a9da-be9677e44886/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 B6As / R-3m (166) / materials id 624](https://mdr.nims.go.jp/datasets/bb2e9215-a0e0-47e2-b9c8-aa03cb1be2c7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   6</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 B As   1.0     6.1225408600000000    0.0000000000000000    0.0000000000000000    -3.0612704300000000    5.3022759199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8512893600000009 B As  36   6Direct   0.2303394900000000  0.4606789900000000  0.7853158600000000   0.2303394900000000  0.7696605100000000  0.7853158600000000   0.5162329299999999  0.4837670700000000  0.3053900800000000   0.5162329299999999  0.0324658700000000  0.3053900800000000   0.9675341300000000  0.4837670700000000  0.3053900800000000   0.6991325300000000  0.8495662700000000  0.0279432600000000   0.1504337300000000  0.8495662700000000  0.0279432600000000   0.1504337300000000  0.3008674700000000  0.0279432600000000   0.4363271800000000  0.5636728200000001  0.5480174700000000   0.4363271800000000  0.8726543400000000  0.5480174700000000   0.1273456600000000  0.5636728200000001  0.5480174700000000   0.5393210100000000  0.7696605100000000  0.7853158600000000   0.8970061600000000  0.7940123299999999  0.1186492000000000   0.8970061600000000  0.1029938400000000  0.1186492000000000   0.1828996000000000  0.8171003999999999  0.6387234100000000   0.1828996000000000  0.3657992000000000  0.6387234100000000   0.6342008000000000  0.8171003999999999  0.6387234100000000   0.3657992000000000  0.1828996000000000  0.3612765900000000   0.8171003999999999  0.1828996000000000  0.3612765900000000   0.8171003999999999  0.6342008000000000  0.3612765900000000   0.1029938400000000  0.8970061600000000  0.8813508000000000   0.1029938400000000  0.2059876700000000  0.8813508000000000   0.7940123299999999  0.8970061600000000  0.8813508000000000   0.2059876700000000  0.1029938400000000  0.1186492000000000   0.5636728200000001  0.1273456600000000  0.4519825300000000   0.5636728200000001  0.4363271800000000  0.4519825300000000   0.8495662700000000  0.1504337300000000  0.9720567400000000   0.8495662700000000  0.6991325300000000  0.9720567400000000   0.3008674700000000  0.1504337300000000  0.9720567400000000   0.0324658700000000  0.5162329299999999  0.6946099200000000   0.4837670700000000  0.5162329299999999  0.6946099200000000   0.4837670700000000  0.9675341300000000  0.6946099200000000   0.7696605100000000  0.2303394900000000  0.2146841400000000   0.7696605100000000  0.5393210100000000  0.2146841400000000   0.4606789900000000  0.2303394900000000  0.2146841400000000   0.8726543400000000  0.4363271800000000  0.4519825300000000   0.3333333300000000  0.6666666700000000  0.2674411000000000   0.3333333300000000  0.6666666700000000  0.0658922300000000   0.0000000000000000  0.0000000000000000  0.6007744300000000   0.0000000000000000  0.0000000000000000  0.3992255700000000   0.6666666700000000  0.3333333300000000  0.9341077700000000   0.6666666700000000  0.3333333300000000  0.7325589000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     4     4     2 0.000 0.000 0.000