# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8118d20-a3b4-4a2d-925c-61e997c728b1/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 LiAlB2O5 / C2/c (15) / materials id 557104](https://mdr.nims.go.jp/datasets/4f52b29f-f222-44fc-8951-00fa26f76306)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 16Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 32B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 80O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Al B O 1.0 9.9633206100000002 0.0000000000000000 0.0473432500000000 0.0000000000000000 10.0302171399999995 0.0000000000000000 -4.6855875999999999 0.0000000000000000 8.0659688700000007 Li Al B O 8 8 16 40Direct 0.0000000000000000 0.6168191599999999 0.7500000000000000 0.0000000000000000 0.3831808400000000 0.2500000000000000 0.0000000000000000 0.8368576200000000 0.2500000000000000 0.0000000000000000 0.1631423800000000 0.7500000000000000 0.5000000000000000 0.1168191600000000 0.7500000000000000 0.5000000000000000 0.8831808400000000 0.2500000000000000 0.5000000000000000 0.3368576200000000 0.2500000000000000 0.5000000000000000 0.6631423800000000 0.7500000000000000 0.6973625600000000 0.6552074700000000 0.1514870600000000 0.3026374400000000 0.3447925300000000 0.8485129400000000 0.3026374400000000 0.6552074700000000 0.3485129400000000 0.6973625600000000 0.3447925300000000 0.6514870600000000 0.1973625600000000 0.1552074700000000 0.1514870600000000 0.8026374400000000 0.8447925300000000 0.8485129400000000 0.8026374400000000 0.1552074700000000 0.3485129400000000 0.1973625600000000 0.8447925300000000 0.6514870600000000 0.7324634000000000 0.4915675900000000 0.4046565300000000 0.2675366000000000 0.4915675900000000 0.0953434700000000 0.0648893600000000 0.3324508600000000 0.5270327100000001 0.9351106400000000 0.3324508600000000 0.9729672900000000 0.0648893600000000 0.6675491400000000 0.0270327100000000 0.9351106400000000 0.6675491400000000 0.4729672900000000 0.2675366000000000 0.5084324099999999 0.5953434700000000 0.7324634000000000 0.5084324099999999 0.9046565300000000 0.2324634000000000 0.9915675900000001 0.4046565300000000 0.7675366000000000 0.9915675900000001 0.0953434700000000 0.5648893600000000 0.8324508600000000 0.5270327100000001 0.4351106400000000 0.8324508600000000 0.9729672900000000 0.5648893600000000 0.1675491400000000 0.0270327100000000 0.4351106400000000 0.1675491400000000 0.4729672900000000 0.7675366000000000 0.0084324100000000 0.5953434700000000 0.2324634000000000 0.0084324100000000 0.9046565300000000 0.0605922900000000 0.7182679500000000 0.6098181000000000 0.3137374100000000 0.3886926700000000 0.0347702000000000 0.6862625900000000 0.3886926700000000 0.4652298000000000 0.1390090200000000 0.4316727100000000 0.4827210700000000 0.1175558000000000 0.2942731400000000 0.6856436900000000 0.1175558000000000 0.7057268600000000 0.1856436900000000 0.8824442000000000 0.7057268600000000 0.3143563100000000 0.3137374100000000 0.6113073300000000 0.5347702000000000 0.6566677900000000 0.5181606400000001 0.2409466800000000 0.8824442000000000 0.2942731400000000 0.8143563100000000 0.0605922900000000 0.2817320500000000 0.1098181000000000 0.3433322100000000 0.5181606400000001 0.2590533200000000 0.6566677900000000 0.4818393600000000 0.7409466800000000 0.8609909800000000 0.4316727100000000 0.0172789300000000 0.6862625900000000 0.6113073300000000 0.9652298000000000 0.9394077100000000 0.7182679500000000 0.8901819000000000 0.1390090200000000 0.5683272900000000 0.9827210700000000 0.3433322100000000 0.4818393600000000 0.7590533200000000 0.8609909800000000 0.5683272900000000 0.5172789300000000 0.9394077100000000 0.2817320500000000 0.3901819000000000 0.5605922900000000 0.2182679500000000 0.6098181000000000 0.8137374100000000 0.8886926700000000 0.0347702000000000 0.1862625900000000 0.8886926700000000 0.4652298000000000 0.6390090200000000 0.9316727100000000 0.4827210700000000 0.6175558000000000 0.7942731400000000 0.6856436900000000 0.6175558000000000 0.2057268600000000 0.1856436900000000 0.3824442000000000 0.2057268600000000 0.3143563100000000 0.8137374100000000 0.1113073300000000 0.5347702000000000 0.1566677900000000 0.0181606400000000 0.2409466800000000 0.3824442000000000 0.7942731400000000 0.8143563100000000 0.5605922900000000 0.7817320500000000 0.1098181000000000 0.8433322100000000 0.0181606400000000 0.2590533200000000 0.1566677900000000 0.9818393600000000 0.7409466800000000 0.3609909800000000 0.9316727100000000 0.0172789300000000 0.1862625900000000 0.1113073300000000 0.9652298000000000 0.4394077100000000 0.2182679500000000 0.8901819000000000 0.6390090200000000 0.0683272900000000 0.9827210700000000 0.8433322100000000 0.9818393600000000 0.7590533200000000 0.3609909800000000 0.0683272900000000 0.5172789300000000 0.4394077100000000 0.7817320500000000 0.3901819000000000vasp-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 2 2 0.000 0.000 0.000