# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cfddcb22-63a4-4b51-a6d0-9b46e5a11012/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 MgB4O7 / Pbca (61) / materials id 14234](https://mdr.nims.go.jp/datasets/7767a09e-ee31-4441-ae74-000bad1e7c07) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 56O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 8Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 525.107700 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 Mg 1.0 8.0050799700000006 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.6233354299999991 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.8063944000000003 B O Mg 32 56 8Direct 0.6789002700000000 0.6320766799999999 0.9657062199999999 0.1789002700000000 0.8679233200000001 0.0342937800000000 0.3210997300000000 0.1320766800000000 0.5342937800000001 0.8210997300000000 0.3679233200000000 0.4657062200000000 0.3210997300000000 0.3679233200000000 0.0342937800000000 0.8210997300000000 0.1320766800000000 0.9657062199999999 0.6789002700000000 0.8679233200000001 0.4657062200000000 0.1789002700000000 0.6320766799999999 0.5342937800000001 0.4823599900000000 0.5726555600000001 0.8345204900000001 0.9823599900000000 0.9273444400000000 0.1654795100000000 0.5176400100000000 0.0726555600000000 0.6654795099999999 0.0176400100000000 0.4273444400000000 0.3345204900000000 0.5176400100000000 0.4273444400000000 0.1654795100000000 0.0176400100000000 0.0726555600000000 0.8345204900000001 0.4823599900000000 0.9273444400000000 0.3345204900000000 0.9823599900000000 0.5726555600000001 0.6654795099999999 0.5405676300000000 0.8336794800000000 0.7644329900000000 0.0405676300000000 0.6663205200000000 0.2355670100000000 0.4594323700000000 0.3336794800000000 0.7355670100000000 0.9594323700000000 0.1663205200000000 0.2644329900000000 0.4594323700000000 0.1663205200000000 0.2355670100000000 0.9594323700000000 0.3336794800000000 0.7644329900000000 0.5405676300000000 0.6663205200000000 0.2644329900000000 0.0405676300000000 0.8336794800000000 0.7355670100000000 0.4339553800000000 0.7957183800000001 0.9329320900000000 0.9339553800000000 0.7042816199999999 0.0670679100000000 0.5660446200000000 0.2957183800000000 0.5670679100000000 0.0660446200000000 0.2042816200000000 0.4329320900000000 0.5660446200000000 0.2042816200000000 0.0670679100000000 0.0660446200000000 0.2957183800000000 0.9329320900000000 0.4339553800000000 0.7042816199999999 0.4329320900000000 0.9339553800000000 0.7957183800000001 0.5670679100000000 0.6347909700000001 0.5443195900000000 0.8892396000000000 0.1347909700000000 0.9556804100000000 0.1107604000000000 0.3652090300000000 0.0443195900000000 0.6107604000000000 0.8652090299999999 0.4556804100000000 0.3892396000000000 0.3652090300000000 0.4556804100000000 0.1107604000000000 0.8652090299999999 0.0443195900000000 0.8892396000000000 0.6347909700000001 0.9556804100000000 0.3892396000000000 0.1347909700000000 0.5443195900000000 0.6107604000000000 0.5788766300000000 0.7547491100000000 0.9967956100000001 0.0788766300000000 0.7452508900000000 0.0032043900000000 0.4211233700000000 0.2547491100000000 0.5032043899999998 0.9211233700000000 0.2452508900000000 0.4967956100000000 0.4211233700000000 0.2452508900000000 0.0032043900000000 0.9211233700000000 0.2547491100000000 0.9967956100000001 0.5788766300000000 0.7452508900000000 0.4967956100000000 0.0788766300000000 0.7547491100000000 0.5032043899999998 0.5332506800000000 0.6752791600000000 0.7475942700000000 0.0332506800000000 0.8247208400000000 0.2524057300000000 0.4667493200000000 0.1752791600000000 0.7524057300000000 0.9667493200000000 0.3247208400000000 0.2475942700000000 0.4667493200000000 0.3247208400000000 0.2524057300000000 0.9667493200000000 0.1752791600000000 0.7475942700000000 0.5332506800000000 0.8247208400000000 0.2475942700000000 0.0332506800000000 0.6752791600000000 0.7524057300000000 0.4939642000000000 0.8958172100000000 0.8524344000000000 0.9939642000000000 0.6041827900000001 0.1475656000000000 0.5060358000000000 0.3958172100000000 0.6475656000000001 0.0060358000000000 0.1041827900000000 0.3524344000000000 0.5060358000000000 0.1041827900000000 0.1475656000000000 0.0060358000000000 0.3958172100000000 0.8524344000000000 0.4939642000000000 0.6041827900000001 0.3524344000000000 0.9939642000000000 0.8958172100000000 0.6475656000000001 0.3284996200000000 0.8997303000000000 0.9882848200000000 0.8284996200000000 0.6002697000000000 0.0117151800000000 0.6715003800000000 0.3997303000000000 0.5117151799999999 0.1715003800000000 0.1002697000000000 0.4882848200000000 0.6715003800000000 0.1002697000000000 0.0117151800000000 0.1715003800000000 0.3997303000000000 0.9882848200000000 0.3284996200000000 0.6002697000000000 0.4882848200000000 0.8284996200000000 0.8997303000000000 0.5117151799999999 0.3588683100000000 0.6586529000000000 0.8924023000000000 0.8588683100000000 0.8413471000000000 0.1075977000000000 0.6411316899999999 0.1586529000000000 0.6075977000000000 0.1411316900000000 0.3413471000000000 0.3924023000000000 0.6411316899999999 0.3413471000000000 0.1075977000000000 0.1411316900000000 0.1586529000000000 0.8924023000000000 0.3588683100000000 0.8413471000000000 0.3924023000000000 0.8588683100000000 0.6586529000000000 0.6075977000000000 0.0942794300000000 0.9286159700000000 0.8071683800000000 0.5942794300000001 0.5713840299999999 0.1928316200000000 0.9057205699999999 0.4286159700000000 0.6928316200000000 0.4057205700000000 0.0713840300000000 0.3071683800000000 0.9057205699999999 0.0713840300000000 0.1928316200000000 0.4057205700000000 0.4286159700000000 0.8071683800000000 0.0942794300000000 0.5713840299999999 0.3071683800000000 0.5942794300000001 0.9286159700000000 0.6928316200000000 0.1184626700000000 0.6001801000000000 0.8882866700000001 0.6184626700000000 0.8998199000000000 0.1117133300000000 0.8815373300000000 0.1001801000000000 0.6117133299999999 0.3815373300000000 0.3998199000000000 0.3882866700000000 0.8815373300000000 0.3998199000000000 0.1117133300000000 0.3815373300000000 0.1001801000000000 0.8882866700000001 0.1184626700000000 0.8998199000000000 0.3882866700000000 0.6184626700000000 0.6001801000000000 0.6117133299999999vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 525.107700 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 1 0.000 0.000 0.000