# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6276c5c6-be35-4a07-95a1-781904cf15c4/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 Li3BN2 / I4_1/amd (141) / materials id 5914](https://mdr.nims.go.jp/datasets/ad49024c-7da4-4a06-81a7-d1315d9d8874)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li B N   1.0     6.5625296400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5625296400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1721729599999993 Li B N  24   8  16Direct   0.5000000000000000  0.5000000000000000  0.8743413600000001   0.0000000000000000  0.5000000000000000  0.6243413600000001   0.5000000000000000  0.0000000000000000  0.3756586400000000   0.0000000000000000  0.0000000000000000  0.6256586399999999   0.7249262000000001  0.7249262000000001  0.5000000000000000   0.7249262000000001  0.7750738000000000  0.7500000000000000   0.2750738000000000  0.2249262000000000  0.7500000000000000   0.2750738000000000  0.2750738000000000  0.5000000000000000   0.2750738000000000  0.7750738000000000  0.7500000000000000   0.2750738000000000  0.7249262000000001  0.5000000000000000   0.7249262000000001  0.2750738000000000  0.5000000000000000   0.7249262000000001  0.2249262000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.3743413600000000   0.5000000000000000  0.0000000000000000  0.1243413600000000   0.0000000000000000  0.5000000000000000  0.8756586400000000   0.5000000000000000  0.5000000000000000  0.1256586400000000   0.2249262000000000  0.2249262000000000  0.0000000000000000   0.2249262000000000  0.2750738000000000  0.2500000000000000   0.7750738000000000  0.7249262000000001  0.2500000000000000   0.7750738000000000  0.7750738000000000  0.0000000000000000   0.7750738000000000  0.2750738000000000  0.2500000000000000   0.7750738000000000  0.2249262000000000  0.0000000000000000   0.2249262000000000  0.7750738000000000  0.0000000000000000   0.2249262000000000  0.7249262000000001  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.6459589500000000   0.0000000000000000  0.5000000000000000  0.3959589500000000   0.5000000000000000  0.0000000000000000  0.6040410500000000   0.0000000000000000  0.0000000000000000  0.8540410500000000   0.0000000000000000  0.0000000000000000  0.1459589500000000   0.5000000000000000  0.0000000000000000  0.8959589500000000   0.0000000000000000  0.5000000000000000  0.1040410500000000   0.5000000000000000  0.5000000000000000  0.3540410500000000   0.2951020700000000  0.5000000000000000  0.6511415700000001   0.0000000000000000  0.7048979300000000  0.4011415700000000   0.0000000000000000  0.2951020700000000  0.4011415700000000   0.7048979300000000  0.0000000000000000  0.5988584299999999   0.2951020700000000  0.0000000000000000  0.5988584299999999   0.0000000000000000  0.7951020700000000  0.8488584299999999   0.0000000000000000  0.2048979300000000  0.8488584299999999   0.7048979300000000  0.5000000000000000  0.6511415700000001   0.7951020700000000  0.0000000000000000  0.1511415700000000   0.5000000000000000  0.2048979300000000  0.9011415700000001   0.5000000000000000  0.7951020700000000  0.9011415700000001   0.2048979300000000  0.5000000000000000  0.0988584300000000   0.7951020700000000  0.5000000000000000  0.0988584300000000   0.5000000000000000  0.2951020700000000  0.3488584300000000   0.5000000000000000  0.7048979300000000  0.3488584300000000   0.2048979300000000  0.0000000000000000  0.1511415700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2 0.000 0.000 0.000