# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/14d61c09-1d23-4423-8be2-30b2204f0e00/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 Li6Ho(BO3)3 / P2_1/c (14) / materials id 12160](https://mdr.nims.go.jp/datasets/db73cc3a-09e0-44e4-92fd-f7b97198533b)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 12B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 36O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 4Ho 164.93000000 9.00000000 PAW_PBE Ho_3 06Sep2000 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 O Ho 1.0 7.1326780899999997 0.0000000000000000 0.0123198600000000 0.0000000000000000 16.2812327600000017 0.0000000000000000 -1.7352036099999999 0.0000000000000000 6.3602258000000003 Li B O Ho 24 12 36 4Direct 0.5436504099999999 0.9697716900000000 0.6703334800000000 0.4563495900000000 0.4697716900000000 0.8296665200000000 0.4563495900000000 0.0302283100000000 0.3296665200000000 0.5436504099999999 0.5302283100000000 0.1703334800000000 0.4388627100000000 0.7947761200000000 0.9560438400000000 0.5611372900000000 0.2947761200000000 0.5439561600000000 0.5611372900000000 0.2052238800000000 0.0439561600000000 0.4388627100000000 0.7052238800000000 0.4560438400000000 0.1343823200000000 0.0539632800000000 0.5862964200000000 0.8656176799999999 0.5539632800000001 0.9137035800000000 0.8656176799999999 0.9460367200000001 0.4137035800000000 0.1343823200000000 0.4460367200000000 0.0862964200000000 0.7168518300000000 0.7938584200000001 0.3659203800000000 0.2831481700000000 0.2938584200000000 0.1340796200000000 0.2831481700000000 0.2061415800000000 0.6340796200000001 0.7168518300000000 0.7061415799999999 0.8659203799999999 0.3060228400000000 0.9652220600000000 0.9442855300000000 0.6939771600000000 0.4652220600000000 0.5557144700000001 0.6939771600000000 0.0347779400000000 0.0557144700000000 0.3060228400000000 0.5347779400000000 0.4442855300000000 0.0720430900000000 0.0044276200000000 0.1774801900000000 0.9279569100000000 0.5044276200000000 0.3225198100000000 0.9279569100000000 0.9955723800000000 0.8225198100000000 0.0720430900000000 0.4955723800000000 0.6774801900000000 0.2845725200000000 0.1214311200000000 0.9973719599999999 0.7154274800000000 0.6214311200000000 0.5026280400000001 0.7154274800000000 0.8785688800000000 0.0026280400000000 0.2845725200000000 0.3785688800000000 0.4973719600000000 0.0866546600000000 0.8642774100000000 0.6621210300000000 0.9133453400000000 0.3642774100000000 0.8378789700000000 0.9133453400000000 0.1357225900000000 0.3378789700000000 0.0866546600000000 0.6357225900000000 0.1621210300000000 0.4405875300000000 0.6157211400000000 0.8099445900000000 0.5594124700000001 0.1157211400000000 0.6900554100000000 0.5594124700000001 0.3842788600000000 0.1900554100000000 0.4405875300000000 0.8842788600000000 0.3099445900000000 0.1163582500000000 0.0744604500000000 0.9567961900000000 0.8836417500000000 0.5744604500000000 0.5432038100000001 0.8836417500000000 0.9255395500000000 0.0432038100000000 0.1163582500000000 0.4255395500000000 0.4567961900000000 0.2578428500000000 0.2037645300000000 0.9396450900000000 0.7421571499999999 0.7037645299999999 0.5603549100000000 0.7421571499999999 0.7962354700000001 0.0603549100000000 0.2578428500000000 0.2962354700000000 0.4396450900000000 0.4637544400000000 0.0884744200000000 0.0842162800000000 0.5362455600000000 0.5884744200000001 0.4157837200000000 0.5362455600000000 0.9115255799999999 0.9157837200000000 0.4637544400000000 0.4115255800000000 0.5842162799999999 0.0912821100000000 0.9475076700000000 0.6754004499999999 0.9087178900000000 0.4475076700000000 0.8245995500000000 0.9087178900000000 0.0524923300000000 0.3245995500000000 0.0912821100000000 0.5524923300000000 0.1754004500000000 0.0096089500000000 0.6748868000000000 0.9707633300000000 0.9903910500000001 0.1748868000000000 0.5292366700000000 0.9903910500000001 0.3251132000000000 0.0292366700000000 0.0096089500000000 0.8251132000000000 0.4707633300000000 0.1482651300000000 0.8141477100000000 0.8367542200000000 0.8517348700000000 0.3141477100000000 0.6632457800000000 0.8517348700000000 0.1858522900000000 0.1632457800000000 0.1482651300000000 0.6858522899999999 0.3367542200000000 0.6087906199999999 0.5789249599999999 0.9242490100000000 0.3912093800000000 0.0789249600000000 0.5757509900000000 0.3912093800000000 0.4210750400000000 0.0757509900000000 0.6087906199999999 0.9210750400000000 0.4242490100000000 0.4217417500000000 0.6994067700000000 0.7699135699999999 0.5782582500000000 0.1994067700000000 0.7300864300000001 0.5782582500000000 0.3005932300000000 0.2300864300000000 0.4217417500000000 0.8005932300000000 0.2699135700000000 0.2756415900000000 0.5686778100000001 0.7285066300000000 0.7243584100000000 0.0686778100000000 0.7714933700000000 0.7243584100000000 0.4313221900000000 0.2714933700000000 0.2756415900000000 0.9313221899999999 0.2285066300000000 0.0813614500000000 0.6903713499999999 0.6530592800000000 0.9186385500000001 0.1903713500000000 0.8469407200000000 0.9186385500000001 0.3096286500000000 0.3469407200000000 0.0813614500000000 0.8096286500000001 0.1530592800000000vasp-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 1 3 0.000 0.000 0.000