# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f34ec49f-ed00-47e9-806b-71b8133afd18/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 LiB13C2 / Imm2 (44) / materials id 638070](https://mdr.nims.go.jp/datasets/6a9638e2-ae74-45c7-b196-b13fc670ab19)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c> 104</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     5.6551278500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7903781500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0144431399999991 Li B C   4  52   8Direct   0.0000000000000000  0.5000000000000000  0.6999250699999999   0.0000000000000000  0.0000000000000000  0.3093293600000000   0.5000000000000000  0.0000000000000000  0.1999250700000000   0.5000000000000000  0.5000000000000000  0.8093293600000000   0.5000000000000000  0.9166980400000000  0.4927580300000000   0.7530052300000000  0.8217251900000000  0.5562544500000000   0.7530052300000000  0.1782748100000000  0.5562544500000000   0.2469918100000000  0.6782723100000000  0.4530218600000000   0.8397809500000000  0.8190590200000000  0.1639515800000000   0.3397809500000000  0.6809409799999999  0.6639515800000000   0.7530081900000000  0.6782723100000000  0.4530218600000000   0.2469947700000000  0.1782748100000000  0.5562544500000000   0.3397818200000000  0.8190576500000000  0.3453260100000000   0.5000000000000000  0.5833006199999999  0.5165189400000000   0.5000000000000000  0.6761970100000000  0.3270905100000000   0.6602190500000000  0.6809409799999999  0.6639515800000000   0.2469918100000000  0.3217276900000000  0.4530218600000000   0.5000000000000000  0.0833019600000000  0.4927580300000000   0.2469947700000000  0.8217251900000000  0.5562544500000000   0.0000000000000000  0.5000000000000000  0.3681858100000000   0.8397818200000000  0.6809423500000000  0.8453260100000000   0.5000000000000000  0.4166993800000000  0.5165189400000000   0.0000000000000000  0.6761986099999999  0.1821864100000000   0.6602181800000000  0.8190576500000000  0.3453260100000000   0.1602190500000000  0.8190590200000000  0.1639515800000000   0.0000000000000000  0.8238029900000000  0.8270905100000000   0.7530081900000000  0.3217276900000000  0.4530218600000000   0.5000000000000000  0.8238013900000000  0.6821864100000000   0.0000000000000000  0.0000000000000000  0.6410882000000000   0.1602181800000000  0.6809423500000000  0.8453260100000000   0.0000000000000000  0.4166980400000000  0.9927580300000000   0.2530052300000000  0.3217251900000000  0.0562544500000000   0.2530052300000000  0.6782748100000000  0.0562544500000000   0.7469918099999999  0.1782723100000000  0.9530218600000000   0.3397809500000000  0.3190590200000000  0.6639515800000000   0.8397809500000000  0.1809409800000000  0.1639515800000000   0.2530081900000000  0.1782723100000000  0.9530218600000000   0.7469947699999999  0.6782748100000000  0.0562544500000000   0.8397818200000000  0.3190576500000000  0.8453260100000000   0.0000000000000000  0.0833006200000000  0.0165189400000000   0.0000000000000000  0.1761970100000000  0.8270905100000000   0.1602190500000000  0.1809409800000000  0.1639515800000000   0.7469918099999999  0.8217276900000000  0.9530218600000000   0.0000000000000000  0.5833019600000000  0.9927580300000000   0.7469947699999999  0.3217251900000000  0.0562544500000000   0.5000000000000000  0.0000000000000000  0.8681858099999999   0.3397818200000000  0.1809423500000000  0.3453260100000000   0.0000000000000000  0.9166993800000000  0.0165189400000000   0.5000000000000000  0.1761986100000000  0.6821864100000000   0.1602181800000000  0.3190576500000000  0.8453260100000000   0.6602190500000000  0.3190590200000000  0.6639515800000000   0.5000000000000000  0.3238029900000000  0.3270905100000000   0.2530081900000000  0.8217276900000000  0.9530218600000000   0.0000000000000000  0.3238013900000000  0.1821864100000000   0.5000000000000000  0.5000000000000000  0.1410882000000000   0.6602181800000000  0.1809423500000000  0.3453260100000000   0.0000000000000000  0.8686302900000000  0.6340957800000000   0.5000000000000000  0.6313697100000000  0.1340957800000000   0.5000000000000000  0.8686310500000000  0.8751811600000000   0.0000000000000000  0.6313689499999999  0.3751811600000000   0.5000000000000000  0.3686302900000000  0.1340957800000000   0.0000000000000000  0.1313697100000000  0.6340957800000000   0.0000000000000000  0.3686310500000000  0.3751811600000000   0.5000000000000000  0.1313689500000000  0.8751811600000000vasp-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     2 0.000 0.000 0.000