# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7bde7ca8-02b4-4ff5-bf8c-97e9aa8cf70f/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 / Imma (74) / materials id 655591](https://mdr.nims.go.jp/datasets/2cfd08e5-a27e-47c7-a3e5-6eed1809a906)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     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    10.7903729300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6550828099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0145450399999998 Li B C   4  52   8Direct   0.5000000000000000  0.2500000000000000  0.5547444300000000   0.0000000000000000  0.2500000000000000  0.9452555700000000   0.0000000000000000  0.7500000000000000  0.0547444300000000   0.5000000000000000  0.7500000000000000  0.4452555700000000   0.0833006700000000  0.7500000000000000  0.7618734600000000   0.1782752300000000  0.4969891700000000  0.6983786400000001   0.8217247700000000  0.4969891700000000  0.6983786400000001   0.3217247700000000  0.0030108300000000  0.8016213599999999   0.1809335900000000  0.4102205900000000  0.0906898800000000   0.3190664100000000  0.9102205900000000  0.5906898800000000   0.3217247700000000  0.4969891700000000  0.8016213599999999   0.8217247700000000  0.0030108300000000  0.6983786400000001   0.1809335900000000  0.9102205900000000  0.9093101200000000   0.4166993300000000  0.7500000000000000  0.7381265400000000   0.3237919300000000  0.7500000000000000  0.9275460200000000   0.3190664100000000  0.5897794100000000  0.5906898800000000   0.6782752300000000  0.0030108300000000  0.8016213599999999   0.9166993300000000  0.7500000000000000  0.7618734600000000   0.1782752300000000  0.0030108300000000  0.6983786400000001   0.5000000000000000  0.2500000000000000  0.8864815600000000   0.3190664100000000  0.4102205900000000  0.4093101200000000   0.5833006700000001  0.7500000000000000  0.7381265400000000   0.3237919300000000  0.2500000000000000  0.0724539800000000   0.1809335900000000  0.5897794100000000  0.9093101200000000   0.1809335900000000  0.0897794100000000  0.0906898800000000   0.1762080700000000  0.2500000000000000  0.4275460200000000   0.6782752300000000  0.4969891700000000  0.8016213599999999   0.1762080700000000  0.7500000000000000  0.5724539799999999   0.0000000000000000  0.2500000000000000  0.6135184400000000   0.3190664100000000  0.0897794100000000  0.4093101200000000   0.5833006700000001  0.2500000000000000  0.2618734600000000   0.6782752300000000  0.9969891700000000  0.1983786400000000   0.3217247700000000  0.9969891700000000  0.1983786400000000   0.8217247700000000  0.5030108300000000  0.3016213600000000   0.6809335900000000  0.9102205900000000  0.5906898800000000   0.8190664100000000  0.4102205900000000  0.0906898800000000   0.8217247700000000  0.9969891700000000  0.3016213600000000   0.3217247700000000  0.5030108300000000  0.1983786400000000   0.6809335900000000  0.4102205900000000  0.4093101200000000   0.9166993300000000  0.2500000000000000  0.2381265400000000   0.8237919300000001  0.2500000000000000  0.4275460200000000   0.8190664100000000  0.0897794100000000  0.0906898800000000   0.1782752300000000  0.5030108300000000  0.3016213600000000   0.4166993300000000  0.2500000000000000  0.2618734600000000   0.6782752300000000  0.5030108300000000  0.1983786400000000   0.0000000000000000  0.7500000000000000  0.3864815600000000   0.8190664100000000  0.9102205900000000  0.9093101200000000   0.0833006700000000  0.2500000000000000  0.2381265400000000   0.8237919300000001  0.7500000000000000  0.5724539799999999   0.6809335900000000  0.0897794100000000  0.4093101200000000   0.6809335900000000  0.5897794100000000  0.5906898800000000   0.6762080699999999  0.7500000000000000  0.9275460200000000   0.1782752300000000  0.9969891700000000  0.3016213600000000   0.6762080699999999  0.2500000000000000  0.0724539800000000   0.5000000000000000  0.7500000000000000  0.1135184400000000   0.8190664100000000  0.5897794100000000  0.9093101200000000   0.1313697900000000  0.2500000000000000  0.6205298100000001   0.3686302100000000  0.7500000000000000  0.1205298100000000   0.1313697900000000  0.7500000000000000  0.3794701900000000   0.3686302100000000  0.2500000000000000  0.8794701900000000   0.6313697899999999  0.7500000000000000  0.1205298100000000   0.8686302100000001  0.2500000000000000  0.6205298100000001   0.6313697899999999  0.2500000000000000  0.8794701900000000   0.8686302100000001  0.7500000000000000  0.3794701900000000vasp-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     2     4     2 0.000 0.000 0.000