# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd5d78ae-d54d-4631-8072-4a38a4adfd7b/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 BNF8 / P-42_1m (113) / materials id 4674](https://mdr.nims.go.jp/datasets/7eafca82-dbc6-4db2-853a-2b36fa086972)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 N F   1.0     9.8051423700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8051423700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1824251200000004 B N F   4   4  32Direct   0.2558827200000000  0.2441172800000000  0.6018280200000000   0.2441172800000000  0.7441172800000000  0.3981719800000000   0.7558827200000000  0.2558827200000000  0.3981719800000000   0.7441172800000000  0.7558827200000000  0.6018280200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.9604803500000000   0.0000000000000000  0.5000000000000000  0.0395196500000000   0.9055549899999999  0.9424953700000001  0.1484648600000000   0.9424953700000001  0.0944450100000000  0.8515351400000000   0.0575046300000000  0.9055549899999999  0.8515351400000000   0.0944450100000000  0.0575046300000000  0.1484648600000000   0.5944450100000001  0.4424953700000000  0.8515351400000000   0.4055549900000000  0.5575046299999999  0.8515351400000000   0.4424953700000000  0.4055549900000000  0.1484648600000000   0.5575046299999999  0.5944450100000001  0.1484648600000000   0.4213973500000000  0.0786026500000000  0.1077189300000000   0.0786026500000000  0.5786026500000000  0.8922810700000000   0.9213973500000000  0.4213973500000000  0.8922810700000000   0.5786026500000000  0.9213973500000000  0.1077189300000000   0.5782143700000000  0.0782143700000000  0.8120570200000000   0.0782143700000000  0.4217856300000000  0.1879429800000000   0.9217856300000000  0.5782143700000000  0.1879429800000000   0.4217856300000000  0.9217856300000000  0.8120570200000000   0.3871007200000000  0.2791332300000000  0.6926272900000000   0.2791332300000000  0.6128992799999999  0.3073727100000000   0.7208667700000000  0.3871007200000000  0.3073727100000000   0.6128992799999999  0.7208667700000000  0.6926272900000000   0.1128992800000000  0.7791332300000000  0.3073727100000000   0.8871007200000000  0.2208667700000000  0.3073727100000000   0.7791332300000000  0.8871007200000000  0.6926272900000000   0.2208667700000000  0.1128992800000000  0.6926272900000000   0.2574661200000000  0.2425338800000000  0.3286654000000000   0.2425338800000000  0.7425338800000000  0.6713346000000000   0.7574661200000000  0.2574661200000000  0.6713346000000000   0.7425338800000000  0.7574661200000000  0.3286654000000000   0.1598318000000000  0.3401682000000000  0.6891782600000000   0.3401682000000000  0.8401682000000000  0.3108217400000000   0.6598318000000001  0.1598318000000000  0.3108217400000000   0.8401682000000000  0.6598318000000001  0.6891782600000000vasp-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     2     2     4 0.000 0.000 0.000