# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/134589bb-67db-4687-8b78-569dd56426c4/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 BaB8O13 / P4_122 (91) / materials id 27794](https://mdr.nims.go.jp/datasets/ebc18319-332a-49eb-8a5d-fd3bfdf86212) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 52O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 4Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 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 B O Ba 1.0 8.6860969499999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.6860969499999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.1826210199999991 B O Ba 32 52 4Direct 0.7831737800000000 0.0714957600000000 0.9984857300000000 0.2168262200000000 0.9285042400000000 0.4984857300000000 0.0714957600000000 0.7831737800000000 0.7515142700000000 0.0714957600000000 0.2168262200000000 0.7484857300000001 0.9285042400000000 0.7831737800000000 0.2484857300000000 0.2168262200000000 0.0714957600000000 0.0015142700000000 0.7831737800000000 0.9285042400000000 0.5015142699999999 0.9285042400000000 0.2168262200000000 0.2515142700000000 0.7401629599999999 0.8080978300000000 0.0362239300000000 0.2598370400000000 0.1919021700000000 0.5362239300000000 0.8080978300000000 0.7401629599999999 0.7137760700000000 0.8080978300000000 0.2598370400000000 0.7862239300000000 0.1919021700000000 0.7401629599999999 0.2862239300000000 0.2598370400000000 0.8080978300000000 0.9637760700000000 0.7401629599999999 0.1919021700000000 0.4637760700000000 0.1919021700000000 0.2598370400000000 0.2137760700000000 0.6338958800000001 0.5575834500000000 0.1123229500000000 0.3661041200000000 0.4424165500000000 0.6123229500000000 0.5575834500000000 0.6338958800000001 0.6376770500000000 0.5575834500000000 0.3661041200000000 0.8623229500000000 0.4424165500000000 0.6338958800000001 0.3623229500000000 0.3661041200000000 0.5575834500000000 0.8876770500000000 0.6338958800000001 0.4424165500000000 0.3876770500000000 0.4424165500000000 0.3661041200000000 0.1376770500000000 0.8694899700000001 0.8694899700000001 0.8750000000000000 0.1305100300000000 0.8694899700000001 0.1250000000000000 0.8694899700000001 0.1305100300000000 0.6250000000000000 0.1305100300000000 0.1305100300000000 0.3750000000000000 0.2816453700000000 0.7183546300000000 0.6250000000000000 0.2816453700000000 0.2816453700000000 0.8750000000000000 0.7183546300000000 0.7183546300000000 0.3750000000000000 0.7183546300000000 0.2816453700000000 0.1250000000000000 0.7032669600000000 0.9617173500000000 0.0552682600000000 0.2967330400000000 0.0382826500000000 0.5552682600000001 0.9617173500000000 0.7032669600000000 0.6947317399999999 0.9617173500000000 0.2967330400000000 0.8052682600000001 0.0382826500000000 0.7032669600000000 0.3052682600000000 0.2967330400000000 0.9617173500000000 0.9447317400000000 0.7032669600000000 0.0382826500000000 0.4447317400000000 0.0382826500000000 0.2967330400000000 0.1947317400000000 0.8483629100000000 0.0294922400000000 0.9088275700000000 0.1516370900000000 0.9705077600000001 0.4088275700000000 0.0294922400000000 0.8483629100000000 0.8411724300000000 0.0294922400000000 0.1516370900000000 0.6588275699999999 0.9705077600000001 0.8483629100000000 0.1588275700000000 0.1516370900000000 0.0294922400000000 0.0911724300000000 0.8483629100000000 0.9705077600000001 0.5911724300000001 0.9705077600000001 0.1516370900000000 0.3411724300000000 0.8330867399999999 0.7605920600000000 0.9593875400000000 0.1669132600000000 0.2394079400000000 0.4593875400000000 0.7605920600000000 0.8330867399999999 0.7906124600000000 0.7605920600000000 0.1669132600000000 0.7093875400000000 0.2394079400000000 0.8330867399999999 0.2093875400000000 0.1669132600000000 0.7605920600000000 0.0406124600000000 0.8330867399999999 0.2394079400000000 0.5406124600000000 0.2394079400000000 0.1669132600000000 0.2906124600000000 0.7483354900000000 0.4505589000000000 0.1196726600000000 0.2516645100000000 0.5494411000000000 0.6196726600000000 0.4505589000000000 0.7483354900000000 0.6303273400000000 0.4505589000000000 0.2516645100000000 0.8696726600000000 0.5494411000000000 0.7483354900000000 0.3696726600000000 0.2516645100000000 0.4505589000000000 0.8803273400000000 0.7483354900000000 0.5494411000000000 0.3803273400000000 0.5494411000000000 0.2516645100000000 0.1303273400000000 0.7897750900000000 0.2195572200000000 0.0331755300000000 0.2102249100000000 0.7804427800000000 0.5331755300000001 0.2195572200000000 0.7897750900000000 0.7168244699999999 0.2195572200000000 0.2102249100000000 0.7831755300000001 0.7804427800000000 0.7897750900000000 0.2831755300000000 0.2102249100000000 0.2195572200000000 0.9668244700000000 0.7897750900000000 0.7804427800000000 0.4668244700000000 0.7804427800000000 0.2102249100000000 0.2168244700000000 0.6587148300000000 0.7098368500000001 0.0966664400000000 0.3412851700000000 0.2901631500000000 0.5966664400000000 0.7098368500000001 0.6587148300000000 0.6533335600000000 0.7098368500000001 0.3412851700000000 0.8466664400000000 0.2901631500000000 0.6587148300000000 0.3466664400000000 0.3412851700000000 0.7098368500000001 0.9033335600000000 0.6587148300000000 0.2901631500000000 0.4033335600000000 0.2901631500000000 0.3412851700000000 0.1533335600000000 0.5183425800000000 0.4816574200000000 0.6250000000000000 0.5183425800000000 0.5183425800000000 0.8750000000000000 0.4816574200000000 0.4816574200000000 0.3750000000000000 0.4816574200000000 0.5183425800000000 0.1250000000000000 0.0000000000000000 0.5400693100000000 0.5000000000000000 0.4599306900000000 0.0000000000000000 0.7500000000000000 0.5400693100000000 0.0000000000000000 0.2500000000000000 0.0000000000000000 0.4599306900000000 0.0000000000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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