# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b4ebf76c-801f-419a-a4af-b97ff1730e28/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 B5H9 / I4mm (107) / materials id 696597](https://mdr.nims.go.jp/datasets/a9386a08-3541-44da-8e5c-5380b4f7077f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell B H   1.0     7.0017140800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0017140800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1325010100000004 B H  10  18Direct   0.0000000000000000  0.0000000000000000  0.7611008500000001   0.0000000000000000  0.8203514400000000  0.9807678000000000   0.0000000000000000  0.1796485600000000  0.9807678000000000   0.6796485600000000  0.5000000000000000  0.4807678000000000   0.3203514400000000  0.5000000000000000  0.4807678000000000   0.5000000000000000  0.5000000000000000  0.2611008500000000   0.5000000000000000  0.3203514400000000  0.4807678000000000   0.5000000000000000  0.6796485600000000  0.4807678000000000   0.1796485600000000  0.0000000000000000  0.9807678000000000   0.8203514400000000  0.0000000000000000  0.9807678000000000   0.0000000000000000  0.0000000000000000  0.5284868500000000   0.0000000000000000  0.6506744600000001  0.9546698400000000   0.0000000000000000  0.3493255400000000  0.9546698400000000   0.8493255399999999  0.5000000000000000  0.4546698400000000   0.1506744600000000  0.5000000000000000  0.4546698400000000   0.3636242400000000  0.3636242400000000  0.6579154400000000   0.1363757600000000  0.1363757600000000  0.1579154400000000   0.8636242400000000  0.1363757600000000  0.1579154400000000   0.6363757600000000  0.3636242400000000  0.6579154400000000   0.5000000000000000  0.5000000000000000  0.0284868500000000   0.5000000000000000  0.1506744600000000  0.4546698400000000   0.5000000000000000  0.8493255399999999  0.4546698400000000   0.3493255400000000  0.0000000000000000  0.9546698400000000   0.6506744600000001  0.0000000000000000  0.9546698400000000   0.8636242400000000  0.8636242400000000  0.1579154400000000   0.6363757600000000  0.6363757600000000  0.6579154400000000   0.3636242400000000  0.6363757600000000  0.6579154400000000   0.1363757600000000  0.8636242400000000  0.1579154400000000vasp-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     3     3     4 0.000 0.000 0.000