# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eecd95d3-cb3e-481e-82a9-7e13f6a6d8c5/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 Li3Nd2(BO3)3 / P2_1/c (14) / materials id 15362](https://mdr.nims.go.jp/datasets/7470c333-fad0-4497-b48d-b224f574b04c)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 24B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 72O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 16Nd 144.24000000 11.00000000 PAW_PBE Nd_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 Nd 1.0 5.7131954599999997 0.0000000000000000 -0.0035613600000000 0.0000000000000000 14.0990569400000005 0.0000000000000000 -3.6154408099999999 0.0000000000000000 8.5523590499999997 Li B O Nd 12 12 36 8Direct 0.5766630100000000 0.3347009600000000 0.5056032800000000 0.0484421800000000 0.1118544000000000 0.2087075200000000 0.9515578200000000 0.6118544000000000 0.2912924800000000 0.9515578200000000 0.8881456000000000 0.7912924800000000 0.0484421800000000 0.3881456000000000 0.7087075199999999 0.5766630100000000 0.1652990400000000 0.0056032800000000 0.4233369900000000 0.6652990400000001 0.4943967200000000 0.4233369900000000 0.8347009599999999 0.9943967200000000 0.4145711700000000 0.2843794600000000 0.7087284800000000 0.5854288300000000 0.7843794600000000 0.7912715200000000 0.5854288300000000 0.7156205400000000 0.2912715200000000 0.4145711700000000 0.2156205400000000 0.2087284800000000 0.7376374700000000 0.9849515300000000 0.9869184500000000 0.8863235400000000 0.1766449600000000 0.4812668700000000 0.1136764600000000 0.6766449600000000 0.0187331300000000 0.1136764600000000 0.8233550400000000 0.5187331300000000 0.8863235400000000 0.3233550400000000 0.9812668700000000 0.2623625300000000 0.4849515300000000 0.5130815500000000 0.7376374700000000 0.5150484700000000 0.4869184500000000 0.2623625300000000 0.0150484700000000 0.0130815500000000 0.3839406200000000 0.1629242300000000 0.4725376000000000 0.6160593800000000 0.6629242300000000 0.0274624000000000 0.6160593800000000 0.8370757700000000 0.5274624000000000 0.3839406200000000 0.3370757700000000 0.9725376000000000 0.3078403200000000 0.1033183100000000 0.0815108100000000 0.8445312000000000 0.5074612600000000 0.6481798500000000 0.8445312000000000 0.9925387400000000 0.1481798500000000 0.1554688000000000 0.4925387400000000 0.3518201500000000 0.3078403200000000 0.3966816900000000 0.5815108099999999 0.1554688000000000 0.0074612600000000 0.8518201500000000 0.6921596800000001 0.8966816900000000 0.9184891900000000 0.6921596800000001 0.6033183100000000 0.4184891900000000 0.4954106500000000 0.1675269500000000 0.6338810300000000 0.5045893500000000 0.6675269500000001 0.8661189700000000 0.5045893500000000 0.8324730499999999 0.3661189700000000 0.4954106500000000 0.3324730500000000 0.1338810300000000 0.3335119500000000 0.0734638900000000 0.4063614400000000 0.6664880500000000 0.5734638900000000 0.0936385600000000 0.6664880500000000 0.9265361100000000 0.5936385600000000 0.3335119500000000 0.4265361100000000 0.9063614400000000 0.3187669000000000 0.2427074500000000 0.3797305000000000 0.6812331000000000 0.7427074499999999 0.1202695000000000 0.6812331000000000 0.7572925500000001 0.6202695000000000 0.3187669000000000 0.2572925500000000 0.8797305000000000 0.9552575200000000 0.0938206700000000 0.5685383300000000 0.0447424800000000 0.5938206699999999 0.9314616700000000 0.0447424800000000 0.9061793300000001 0.4314616700000000 0.9552575200000000 0.4061793300000000 0.0685383300000000 0.9084983700000000 0.2626049900000000 0.5554373300000000 0.0915016300000000 0.7626049900000000 0.9445626700000000 0.0915016300000000 0.7373950100000000 0.4445626700000000 0.6777883099999999 0.4344907700000000 0.3946019200000000 0.7865769600000000 0.1693093100000000 0.3195681700000000 0.2134230400000000 0.6693093100000000 0.1804318300000000 0.2134230400000000 0.8306906900000000 0.6804318300000001 0.7865769600000000 0.3306906900000000 0.8195681700000000 0.6777883099999999 0.0655092300000000 0.8946019199999999 0.3222116900000000 0.5655092300000000 0.6053980800000001 0.3222116900000000 0.9344907700000000 0.1053980800000000 0.9084983700000000 0.2373950100000000 0.0554373300000000 0.3472637200000000 0.4974388100000000 0.1592800600000000 0.6527362800000001 0.9974388100000000 0.3407199400000000 0.6527362800000001 0.5025611900000000 0.8407199400000001 0.3472637200000000 0.0025611900000000 0.6592800599999999 0.9417369900000000 0.3360874500000000 0.3075774300000000 0.0582630100000000 0.8360874500000000 0.1924225700000000 0.0582630100000000 0.6639125500000000 0.6924225700000000 0.9417369900000000 0.1639125500000000 0.8075774300000000vasp-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