# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/069f6399-6a54-4be5-a864-dc00ba5c5ae8/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 LiB6O9F / Pna2_1 (33) / materials id 558105](https://mdr.nims.go.jp/datasets/765aee13-c1d2-47b3-95a1-b61fdc913bac) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 48B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 72O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 8F 18.99800000 7.00000000 PAW_PBE F 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 F 1.0 7.6458096299999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5764928499999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.8463741400000000 Li B O F 4 24 36 4Direct 0.7360442899999999 0.8023020600000000 0.2266380700000000 0.2639557100000000 0.1976979400000000 0.7266380700000000 0.2360442900000000 0.6976979400000001 0.2266380700000000 0.7639557100000001 0.3023020600000000 0.7266380700000000 0.3731376700000000 0.8972931700000000 0.6530245100000001 0.5650357699999999 0.8515895800000000 0.4846540000000000 0.1008635900000000 0.4108809600000000 0.6038856100000001 0.6268623300000000 0.1027068300000000 0.1530245100000000 0.8640315500000000 0.1060459500000000 0.3141699700000000 0.4349642300000000 0.1484104200000000 0.9846540000000000 0.5526641700000000 0.3452070800000000 0.4853639600000000 0.0526641700000000 0.1547929200000000 0.4853639600000000 0.1359684500000000 0.8939540500000001 0.8141699700000000 0.0442420700000000 0.9013509200000001 0.3932292300000000 0.3991364100000000 0.9108809600000000 0.1038856100000000 0.0650357700000000 0.6484104200000000 0.4846540000000000 0.8731376700000000 0.6027068300000000 0.6530245100000001 0.9349642300000000 0.3515895800000000 0.9846540000000000 0.4473358300000000 0.6547929200000000 0.9853639600000000 0.6008635900000000 0.0891190400000000 0.6038856100000001 0.6359684500000000 0.6060459499999999 0.8141699700000000 0.9473358300000000 0.8452070800000000 0.9853639600000000 0.1268623300000000 0.3972931700000000 0.1530245100000000 0.8991364100000000 0.5891190399999999 0.1038856100000000 0.5442420700000000 0.5986490799999999 0.3932292300000000 0.3640315500000000 0.3939540500000000 0.3141699700000000 0.4557579300000000 0.4013509200000000 0.8932292300000000 0.9557579300000000 0.0986490800000000 0.8932292300000000 0.2498290100000000 0.8361122700000000 0.7305574200000000 0.4359597900000000 0.2924685100000000 0.3977491900000000 0.1404932100000000 0.5068738500000001 0.4967385200000000 0.8877448999999999 0.9985623500000000 0.9787058000000000 0.4395723100000000 0.7968487900000000 0.5657167599999999 0.5660112900000001 0.9535707100000000 0.1629685400000000 0.4339887100000000 0.0464292900000000 0.6629685400000001 0.0640402100000000 0.7924685100000000 0.8977491900000000 0.9359597900000000 0.2075314900000000 0.3977491900000000 0.6122551000000001 0.4985623500000000 0.4787058000000000 0.3905934400000000 0.7442451500000000 0.0789401300000000 0.0604276900000000 0.2968487900000000 0.0657167600000000 0.3877449000000000 0.5014376500000000 0.9787058000000000 0.1122551000000000 0.0014376500000000 0.4787058000000000 0.2501709900000000 0.3361122700000000 0.2305574200000000 0.6031276999999999 0.7516077500000000 0.3872685300000000 0.8968723000000000 0.2516077500000000 0.8872685300000001 0.3595067900000000 0.0068738500000000 0.9967385200000000 0.9395723100000000 0.7031512100000000 0.5657167599999999 0.5640402099999999 0.7075314900000000 0.8977491900000000 0.5604276900000000 0.2031512100000000 0.0657167600000000 0.1031277000000000 0.7483922500000000 0.3872685300000000 0.4165307000000000 0.5502415000000001 0.3110716800000000 0.5834693000000000 0.4497585000000000 0.8110716800000000 0.9165307000000000 0.9497584999999999 0.3110716800000000 0.7498290100000000 0.6638877300000000 0.7305574200000000 0.0834693000000000 0.0502415000000000 0.8110716800000000 0.0660112900000000 0.5464292900000001 0.1629685400000000 0.6094065600000000 0.2557548500000000 0.5789401300000000 0.8905934400000000 0.7557548500000000 0.0789401300000000 0.1094065600000000 0.2442451500000000 0.5789401300000000 0.3968723000000000 0.2483922500000000 0.8872685300000001 0.6404932100000000 0.9931261500000000 0.4967385200000000 0.9339887099999999 0.4535707100000000 0.6629685400000001 0.7501709900000000 0.1638877300000000 0.2305574200000000 0.8595067900000000 0.4931261500000000 0.9967385200000000 0.2373924500000000 0.4290176200000000 0.6960180100000000 0.2626075500000000 0.9290176200000000 0.1960180100000000 0.7373924500000000 0.0709823800000000 0.6960180100000000 0.7626075500000000 0.5709823800000000 0.1960180100000000vasp-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 2 2 0.000 0.000 0.000