# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/24a707f5-5d50-4a6e-ba2d-90f11caf0fb0/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 Li(BH)5 / P6_422 (181) / materials id 941221](https://mdr.nims.go.jp/datasets/149a0e15-c42a-41bf-8c9a-9023b6f66e35)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  30</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  30</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 H   1.0     6.9859431200000000    0.0000000000000000    0.0000000000000000    -3.4929715600000000    6.0500042000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5750219600000008 Li B H   6  30  30Direct   0.5000000000000000  0.5000000000000000  0.4107210800000000   0.0000000000000000  0.5000000000000000  0.0773877500000000   0.5000000000000000  0.0000000000000000  0.7440544099999999   0.5000000000000000  0.5000000000000000  0.9226122500000000   0.5000000000000000  0.0000000000000000  0.2559455900000000   0.0000000000000000  0.5000000000000000  0.5892789199999999   0.6528086500000000  0.3056173000000000  0.5000000000000000   0.6528086500000000  0.3471913500000000  0.1666666700000000   0.6943827000000000  0.3471913500000000  0.8333333300000000   0.3471913500000000  0.6943827000000000  0.5000000000000000   0.3056173000000000  0.6528086500000000  0.8333333300000000   0.3471913500000000  0.6528086500000000  0.1666666700000000   0.3918295400000000  0.1249564300000000  0.4663017400000000   0.7331268900000000  0.6081704600000000  0.1329684100000000   0.8750435700000000  0.2668731100000000  0.7996350800000001   0.6081704600000000  0.8750435700000000  0.4663017400000000   0.1249564300000000  0.7331268900000000  0.7996350800000001   0.2668731100000000  0.3918295400000000  0.1329684100000000   0.1249564300000000  0.3918295400000000  0.8670315900000000   0.6081704600000000  0.7331268900000000  0.2003649200000000   0.2668731100000000  0.8750435700000000  0.5336982600000000   0.8750435700000000  0.6081704600000000  0.8670315900000000   0.3918295400000000  0.2668731100000000  0.2003649200000000   0.7331268900000000  0.1249564300000000  0.5336982600000000   0.6319491300000000  0.1221447900000000  0.4178832600000000   0.4901956700000000  0.3680508700000000  0.0845499300000000   0.8778552100000000  0.5098043300000000  0.7512165900000000   0.3680508700000000  0.8778552100000000  0.4178832600000000   0.1221447900000000  0.4901956700000000  0.7512165900000000   0.5098043300000000  0.6319491300000000  0.0845499300000000   0.1221447900000000  0.6319491300000000  0.9154500700000000   0.3680508700000000  0.4901956700000000  0.2487834100000000   0.5098043300000000  0.8778552100000000  0.5821167400000000   0.8778552100000000  0.3680508700000000  0.9154500700000000   0.6319491300000000  0.5098043300000000  0.2487834100000000   0.4901956700000000  0.1221447900000000  0.5821167400000000   0.7527518399999999  0.5055036800000000  0.5000000000000000   0.7527518399999999  0.2472481600000000  0.1666666700000000   0.4944963200000000  0.2472481600000000  0.8333333300000000   0.2472481600000000  0.4944963200000000  0.5000000000000000   0.5055036800000000  0.7527518399999999  0.8333333300000000   0.2472481600000000  0.7527518399999999  0.1666666700000000   0.2678216600000000  0.1833572900000000  0.4359358400000000   0.9155356500000000  0.7321783399999999  0.1026025100000000   0.8166427100000000  0.0844643500000000  0.7692691700000001   0.7321783399999999  0.8166427100000000  0.4359358400000000   0.1833572900000000  0.9155356500000000  0.7692691700000001   0.0844643500000000  0.2678216600000000  0.1026025100000000   0.1833572900000000  0.2678216600000000  0.8973974900000000   0.7321783399999999  0.9155356500000000  0.2307308300000000   0.0844643500000000  0.8166427100000000  0.5640641600000000   0.8166427100000000  0.7321783399999999  0.8973974900000000   0.2678216600000000  0.0844643500000000  0.2307308300000000   0.9155356500000000  0.1833572900000000  0.5640641600000000   0.7334352500000000  0.1959456100000000  0.3473365200000000   0.4625103700000000  0.2665647500000000  0.0140031900000000   0.8040543900000000  0.5374896300000001  0.6806698600000001   0.2665647500000000  0.8040543900000000  0.3473365200000000   0.1959456100000000  0.4625103700000000  0.6806698600000001   0.5374896300000001  0.7334352500000000  0.0140031900000000   0.1959456100000000  0.7334352500000000  0.9859968099999999   0.2665647500000000  0.4625103700000000  0.3193301400000000   0.5374896300000001  0.8040543900000000  0.6526634800000000   0.8040543900000000  0.2665647500000000  0.9859968099999999   0.7334352500000000  0.5374896300000001  0.3193301400000000   0.4625103700000000  0.1959456100000000  0.6526634800000000vasp-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     1 0.000 0.000 0.000