# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3183e6c1-c4aa-448d-855d-6ecb2bd5bcf3/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 B4C / R-3m (166) / materials id 696746](https://mdr.nims.go.jp/datasets/39169759-a255-4e4e-b235-b609a52a6148)

## 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>   9</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 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/POSCAR-unitcell B C   1.0     5.6191642300000000    0.0000000000000000    0.0000000000000000    -2.8095821200000000    4.8663389700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0682756199999996 B C  36   9Direct   0.0021483500000000  0.5010741700000000  0.3071969000000000   0.4989258300000000  0.9978516500000000  0.3071969000000000   0.4989258300000000  0.5010741700000000  0.3071969000000000   0.6645183200000000  0.8322591600000000  0.0261364300000000   0.1677408400000000  0.3354816800000000  0.0261364300000000   0.1677408400000000  0.8322591600000000  0.0261364300000000   0.1175368600000000  0.5587684300000000  0.5528396700000000   0.4412315700000000  0.8824631400000000  0.5528396700000000   0.4412315700000000  0.5587684300000000  0.5528396700000000   0.5491298100000002  0.7745649000000000  0.7804936600000000   0.2254351000000000  0.4508701900000000  0.7804936600000000   0.2254351000000000  0.7745649000000000  0.7804936600000000   0.6688150200000000  0.8344075100000000  0.6405302399999999   0.1655924900000000  0.3311849800000000  0.6405302399999999   0.1655924900000000  0.8344075100000000  0.6405302399999999   0.3311849800000000  0.1655924900000000  0.3594697600000000   0.8344075100000000  0.6688150200000000  0.3594697600000000   0.8344075100000000  0.1655924900000000  0.3594697600000000   0.7842035199999999  0.8921017600000000  0.8861730000000000   0.1078982400000000  0.2157964800000000  0.8861730000000000   0.1078982400000000  0.8921017600000000  0.8861730000000000   0.2157964800000000  0.1078982400000000  0.1138270000000000   0.8921017600000000  0.7842035199999999  0.1138270000000000   0.8921017600000000  0.1078982400000000  0.1138270000000000   0.3354816800000000  0.1677408400000000  0.9738635700000000   0.8322591600000000  0.6645183200000000  0.9738635700000000   0.8322591600000000  0.1677408400000000  0.9738635700000000   0.9978516500000000  0.4989258300000000  0.6928031000000000   0.5010741700000000  0.0021483500000000  0.6928031000000000   0.5010741700000000  0.4989258300000000  0.6928031000000000   0.4508701900000000  0.2254351000000000  0.2195063400000000   0.7745649000000000  0.5491298100000002  0.2195063400000000   0.7745649000000000  0.2254351000000000  0.2195063400000000   0.8824631400000000  0.4412315700000000  0.4471603300000000   0.5587684300000000  0.1175368600000000  0.4471603300000000   0.5587684300000000  0.4412315700000000  0.4471603300000000   0.3333333300000000  0.6666666700000000  0.2770868400000000   0.3333333300000000  0.6666666700000000  0.0562465000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.6104201700000000   0.0000000000000000  0.0000000000000000  0.3895798300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.9437535000000000   0.6666666700000000  0.3333333300000000  0.7229131600000001   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-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     4     4     2 0.000 0.000 0.000