# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aeaafa0e-63da-4c98-afa6-7be60560d3c3/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 HgB4O7 / Pbca (61) / materials id 16585](https://mdr.nims.go.jp/datasets/60f7c4cc-c7f2-42d3-a3b2-8933ca5b1dd4) ## 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 8Hg 200.59000000 12.00000000 PAW_PBE Hg 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 Hg 1.0 8.4385373200000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.8374872300000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.2535892200000003 B O Hg 32 56 8Direct 0.9533632300000000 0.7830324000000000 0.5627389899999999 0.7163585500000000 0.6511857500000000 0.9516738800000000 0.2163585500000000 0.8488142500000000 0.0483261200000000 0.2836414500000000 0.1511857500000000 0.5483261200000000 0.7836414500000000 0.3488142500000000 0.4516738800000000 0.2836414500000000 0.3488142500000000 0.0483261200000000 0.7836414500000000 0.1511857500000000 0.9516738800000000 0.7163585500000000 0.8488142500000000 0.4516738800000000 0.2163585500000000 0.6511857500000000 0.5483261200000000 0.4533632300000000 0.7169676000000000 0.4372610100000000 0.0466367700000000 0.2830324000000000 0.9372610100000001 0.5466367700000000 0.2169676000000000 0.0627389900000000 0.0466367700000000 0.2169676000000000 0.4372610100000000 0.5466367700000000 0.2830324000000000 0.5627389899999999 0.9533632300000000 0.7169676000000000 0.0627389900000000 0.4533632300000000 0.7830324000000000 0.9372610100000001 0.0106016300000000 0.8303735400000000 0.7345105300000000 0.5106016300000000 0.6696264599999999 0.2654894700000000 0.9893983700000000 0.3303735400000000 0.7654894700000000 0.4893983700000000 0.1696264600000000 0.2345105300000000 0.9893983700000000 0.1696264600000000 0.2654894700000000 0.4893983700000000 0.3303735400000000 0.7345105300000000 0.0106016300000000 0.6696264599999999 0.2345105300000000 0.5106016300000000 0.8303735400000000 0.7654894700000000 0.0168128900000000 0.5657840800000000 0.6607926700000000 0.5168128900000000 0.9342159200000000 0.3392073300000000 0.9831871100000000 0.0657840800000000 0.8392073300000000 0.4831871100000000 0.4342159200000000 0.1607926700000000 0.9831871100000000 0.4342159200000000 0.3392073300000000 0.4831871100000000 0.0657840800000000 0.6607926700000000 0.0168128900000000 0.9342159200000000 0.1607926700000000 0.5168128900000000 0.5657840800000000 0.8392073300000000 0.9649483000000000 0.8839494999999999 0.6477160100000000 0.1725920900000000 0.5555129100000000 0.6178110700000000 0.6725920900000000 0.9444870900000000 0.3821889300000000 0.8274079100000000 0.0555129100000000 0.8821889300000000 0.3274079100000000 0.4444870900000000 0.1178110700000000 0.8274079100000000 0.4444870900000000 0.3821889300000000 0.3274079100000000 0.0555129100000000 0.6178110700000000 0.1725920900000000 0.9444870900000000 0.1178110700000000 0.5389289100000000 0.9192029700000000 0.6901768500000001 0.0389289100000000 0.5807970300000000 0.3098231500000000 0.4610710900000000 0.4192029700000000 0.8098231499999999 0.9610710900000000 0.0807970300000000 0.1901768500000000 0.4610710900000000 0.0807970300000000 0.3098231500000000 0.9610710900000000 0.4192029700000000 0.6901768500000001 0.5389289100000000 0.5807970300000000 0.1901768500000000 0.0389289100000000 0.9192029700000000 0.8098231499999999 0.9014130300000001 0.6340123900000000 0.5942968000000000 0.4014130300000000 0.8659876100000000 0.4057032000000000 0.0985869700000000 0.1340123900000000 0.9057032000000000 0.5985869699999999 0.3659876100000000 0.0942968000000000 0.0985869700000000 0.3659876100000000 0.4057032000000000 0.5985869699999999 0.1340123900000000 0.5942968000000000 0.9014130300000001 0.8659876100000000 0.0942968000000000 0.4014130300000000 0.6340123900000000 0.9057032000000000 0.8601577100000000 0.8638181300000000 0.4949688500000000 0.3601577100000000 0.6361818699999999 0.5050311500000000 0.1398422900000000 0.3638181300000000 0.0050311500000000 0.6398422900000000 0.1361818700000000 0.9949688500000000 0.1398422900000000 0.1361818700000000 0.5050311500000000 0.6398422900000000 0.3638181300000000 0.4949688500000000 0.8601577100000000 0.6361818699999999 0.9949688500000000 0.3601577100000000 0.8638181300000000 0.0050311500000000 0.6725920900000000 0.5555129100000000 0.8821889300000000 0.4649483000000000 0.6160505000000001 0.3522839900000000 0.0350517000000000 0.3839495000000000 0.8522839900000000 0.5350517000000000 0.1160505000000000 0.1477160100000000 0.0350517000000000 0.1160505000000000 0.3522839900000000 0.5350517000000000 0.3839495000000000 0.6477160100000000 0.9649483000000000 0.6160505000000001 0.1477160100000000 0.4649483000000000 0.8839494999999999 0.8522839900000000 0.6141974500000000 0.7664595100000000 0.9792304400000000 0.5302165100000000 0.8249014500000000 0.2559775400000000 0.9697834900000000 0.1750985500000000 0.7559775399999999 0.4697834900000000 0.3249014500000000 0.2440224600000000 0.9697834900000000 0.3249014500000000 0.2559775400000000 0.4697834900000000 0.1750985500000000 0.7440224600000001 0.0302165100000000 0.8249014500000000 0.2440224600000000 0.5302165100000000 0.6750985500000000 0.7559775399999999 0.1141974500000000 0.7664595100000000 0.5207695600000000 0.6141974500000000 0.7335404900000000 0.4792304400000000 0.8858025500000000 0.2664595100000000 0.9792304400000000 0.3858025500000000 0.2335404900000000 0.0207695600000000 0.8858025500000000 0.2335404900000000 0.4792304400000000 0.3858025500000000 0.2664595100000000 0.5207695600000000 0.1141974500000000 0.7335404900000000 0.0207695600000000 0.0302165100000000 0.6750985500000000 0.7440224600000001 0.1377512400000000 0.6139897599999999 0.8835221400000000 0.6377512400000001 0.8860102400000001 0.1164778600000000 0.8622487599999999 0.1139897600000000 0.6164778600000000 0.3622487600000000 0.3860102400000000 0.3835221400000000 0.8622487599999999 0.3860102400000000 0.1164778600000000 0.3622487600000000 0.1139897600000000 0.8835221400000000 0.1377512400000000 0.8860102400000001 0.3835221400000000 0.6377512400000001 0.6139897599999999 0.6164778600000000vasp-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 1 0.000 0.000 0.000