# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/64075931-28ee-4076-83b3-58c16991c77e/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 LiB6C / Amm2 (38) / materials id 569450](https://mdr.nims.go.jp/datasets/6b34ba93-4d4f-45dc-b841-5c41c61a5758)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  96</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</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 = 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 C   1.0     4.6864736799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9625188500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6299926500000002 Li B C   4  24   4Direct   0.5000000000000000  0.2060726500000000  0.6791345300000000   0.5000000000000000  0.7939273500000000  0.6791345300000000   0.5000000000000000  0.7060726500000001  0.1791345300000000   0.5000000000000000  0.2939273500000000  0.1791345300000000   0.1831076100000000  0.0000000000000000  0.7426565700000001   0.3065713000000000  0.4019057000000000  0.5001739900000000   0.3065713000000000  0.5980943000000001  0.5001739900000000   0.8164419300000000  0.0000000000000000  0.2563197900000000   0.0000000000000000  0.6693741300000000  0.3371366500000000   0.6934287000000000  0.5980943000000001  0.5001739900000000   0.0000000000000000  0.6690040200000000  0.6614878900000001   0.0000000000000000  0.3306258700000000  0.3371366500000000   0.6934287000000000  0.4019057000000000  0.5001739900000000   0.8168923900000000  0.0000000000000000  0.7426565700000001   0.0000000000000000  0.3309959800000000  0.6614878900000001   0.1835580700000000  0.0000000000000000  0.2563197900000000   0.1831076100000000  0.5000000000000000  0.2426565700000000   0.3065713000000000  0.9019057000000000  0.0001739900000000   0.3065713000000000  0.0980943000000000  0.0001739900000000   0.8164419300000000  0.5000000000000000  0.7563197900000000   0.0000000000000000  0.1693741300000000  0.8371366500000000   0.6934287000000000  0.0980943000000000  0.0001739900000000   0.0000000000000000  0.1690040200000000  0.1614878900000000   0.0000000000000000  0.8306258700000000  0.8371366500000000   0.6934287000000000  0.9019057000000000  0.0001739900000000   0.8168923900000000  0.5000000000000000  0.2426565700000000   0.0000000000000000  0.8309959800000000  0.1614878900000000   0.1835580700000000  0.5000000000000000  0.7563197900000000   0.3532075900000000  0.0000000000000000  0.4982165700000000   0.6467924100000000  0.0000000000000000  0.4982165700000000   0.3532075900000000  0.5000000000000000  0.9982165700000000   0.6467924100000000  0.5000000000000000  0.9982165700000000vasp-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     4     2     4 0.000 0.000 0.000