# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3bd027a5-8e26-4a8a-97fa-12a2f35c3687/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 Li5BO4 / Pbca (61) / materials id 768960](https://mdr.nims.go.jp/datasets/8a3d4c1f-1f68-482d-b1fa-b5d72c740f15) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 8B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 32O 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 B O 1.0 4.8888618299999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.9529742900000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5081932499999997 Li B O 40 8 32Direct 0.9161384299999999 0.9354092200000000 0.9475189200000000 0.5838615700000001 0.4354092200000000 0.9475189200000000 0.4055199400000000 0.2515048600000000 0.9232284800000000 0.0944800600000000 0.7515048600000001 0.9232284800000000 0.0826565700000000 0.5028566300000000 0.8382044399999999 0.4173434300000000 0.0028566300000000 0.8382044399999999 0.9000508700000001 0.3280451400000000 0.8276053700000000 0.5999491299999999 0.8280451400000000 0.8276053700000000 0.4157123900000000 0.6397698000000001 0.7970891700000000 0.0842876100000000 0.1397698000000000 0.7970891700000000 0.9157123900000000 0.6397698000000001 0.7029108300000000 0.5842876100000001 0.1397698000000000 0.7029108300000000 0.4000508700000000 0.3280451400000000 0.6723946300000000 0.0999491300000000 0.8280451400000000 0.6723946300000000 0.5826565699999999 0.5028566300000000 0.6617955600000001 0.9173434300000000 0.0028566300000000 0.6617955600000001 0.5944800600000000 0.7515048600000001 0.5767715200000000 0.9055199400000000 0.2515048600000000 0.5767715200000000 0.0838615700000000 0.4354092200000000 0.5524810800000000 0.4161384300000000 0.9354092200000000 0.5524810800000000 0.9161384299999999 0.5645907800000001 0.4475189200000000 0.5838615700000001 0.0645907800000000 0.4475189200000000 0.0944800600000000 0.7484951399999999 0.4232284800000000 0.4055199400000000 0.2484951400000000 0.4232284800000000 0.4173434300000000 0.4971433700000000 0.3382044400000000 0.0826565700000000 0.9971433700000000 0.3382044400000000 0.5999491299999999 0.6719548600000000 0.3276053700000000 0.9000508700000001 0.1719548600000000 0.3276053700000000 0.4157123900000000 0.8602301999999999 0.2970891700000000 0.0842876100000000 0.3602302000000000 0.2970891700000000 0.9157123900000000 0.8602301999999999 0.2029108300000000 0.5842876100000001 0.3602302000000000 0.2029108300000000 0.4000508700000000 0.1719548600000000 0.1723946300000000 0.0999491300000000 0.6719548600000000 0.1723946300000000 0.5826565699999999 0.9971433700000000 0.1617955600000000 0.9173434300000000 0.4971433700000000 0.1617955600000000 0.9055199400000000 0.2484951400000000 0.0767715200000000 0.5944800600000000 0.7484951399999999 0.0767715200000000 0.0838615700000000 0.0645907800000000 0.0524810800000000 0.4161384300000000 0.5645907800000001 0.0524810800000000 0.8187854999999999 0.6250793700000000 0.9598256300000000 0.6812145000000001 0.1250793700000000 0.9598256300000000 0.3187855000000000 0.6250793700000000 0.5401743700000000 0.1812145000000000 0.1250793700000000 0.5401743700000000 0.8187854999999999 0.8749206300000000 0.4598256300000000 0.6812145000000001 0.3749206300000000 0.4598256300000000 0.3187855000000000 0.8749206300000000 0.0401743700000000 0.1812145000000000 0.3749206300000000 0.0401743700000000 0.1218302100000000 0.6202884399999999 0.9528633600000000 0.3781697900000000 0.1202884400000000 0.9528633600000000 0.7274928000000001 0.7097070400000001 0.8765929500000000 0.7725071999999999 0.2097070400000000 0.8765929500000000 0.6928499500000000 0.5476526900000001 0.8750539600000000 0.8071500500000000 0.0476526900000000 0.8750539600000000 0.2295837800000000 0.8730930700000000 0.8703430000000000 0.2704162200000000 0.3730930700000000 0.8703430000000000 0.7295837800000000 0.8730930700000000 0.6296570000000000 0.7704162200000000 0.3730930700000000 0.6296570000000000 0.1928499500000000 0.5476526900000001 0.6249460400000000 0.3071500500000000 0.0476526900000000 0.6249460400000000 0.2725072000000000 0.2097070400000000 0.6234070500000000 0.2274928000000000 0.7097070400000001 0.6234070500000000 0.6218302099999999 0.6202884399999999 0.5471366400000000 0.8781697900000001 0.1202884400000000 0.5471366400000000 0.1218302100000000 0.8797115600000001 0.4528633600000000 0.3781697900000000 0.3797115600000000 0.4528633600000000 0.7725071999999999 0.2902929600000000 0.3765929500000000 0.7274928000000001 0.7902929599999999 0.3765929500000000 0.8071500500000000 0.4523473100000000 0.3750539600000000 0.6928499500000000 0.9523473099999999 0.3750539600000000 0.2295837800000000 0.6269069300000000 0.3703430000000000 0.2704162200000000 0.1269069300000000 0.3703430000000000 0.7704162200000000 0.1269069300000000 0.1296570000000000 0.7295837800000000 0.6269069300000000 0.1296570000000000 0.1928499500000000 0.9523473099999999 0.1249460400000000 0.3071500500000000 0.4523473100000000 0.1249460400000000 0.2725072000000000 0.2902929600000000 0.1234070500000000 0.2274928000000000 0.7902929599999999 0.1234070500000000 0.6218302099999999 0.8797115600000001 0.0471366400000000 0.8781697900000001 0.3797115600000000 0.0471366400000000vasp-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 1 2 0.000 0.000 0.000