# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb94a474-8ea1-42ab-b0f1-79f6667d3656/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 Rb3BiBr6 / Pnma (62) / materials id 27147](https://mdr.nims.go.jp/datasets/5a833273-b50e-4754-aa09-e55b79a974fe) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 24Rb 85.46800000 7.00000000 PAW_PBE Rb_pv 06Sep2000 8Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 281.170500 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 Br Rb Bi 1.0 13.1916322099999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 26.8862266500000011 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.4743706200000002 Br Rb Bi 48 24 8Direct 0.7779558799999999 0.8289222000000001 0.7888337599999999 0.3793089300000000 0.4322402600000000 0.8242891400000000 0.1206910700000000 0.5677597400000001 0.3242891400000000 0.8793089300000000 0.0677597400000000 0.6757108600000000 0.4293511800000000 0.4529833700000000 0.2851271800000000 0.6206910700000000 0.5677597400000001 0.1757108600000000 0.8793089300000000 0.4322402600000000 0.6757108600000000 0.1206910700000000 0.9322402600000000 0.3242891400000000 0.3624912000000000 0.2500000000000000 0.8620471500000000 0.1375088000000000 0.7500000000000000 0.3620471500000000 0.8624912000000000 0.2500000000000000 0.6379528500000000 0.6375088000000000 0.7500000000000000 0.1379528500000000 0.9660854000000000 0.2500000000000000 0.1410146600000000 0.5339146000000000 0.7500000000000000 0.6410146600000000 0.4660854000000000 0.2500000000000000 0.3589853400000000 0.0339146000000000 0.7500000000000000 0.8589853400000000 0.2220441200000000 0.1710778000000000 0.2111662400000000 0.2779558800000000 0.8289222000000001 0.7111662400000001 0.7220441200000001 0.3289222000000000 0.2888337600000000 0.7779558799999999 0.6710777999999999 0.7888337599999999 0.6206910700000000 0.9322402600000000 0.1757108600000000 0.7220441200000001 0.1710778000000000 0.2888337600000000 0.2779558800000000 0.6710777999999999 0.7111662400000001 0.2220441200000000 0.3289222000000000 0.2111662400000000 0.1051943600000000 0.1725365900000000 0.7897546900000000 0.3948056400000000 0.8274634100000000 0.2897546900000000 0.6051943600000000 0.3274634100000000 0.7102453100000000 0.8948056400000000 0.6725365900000000 0.2102453100000000 0.8948056400000000 0.8274634100000000 0.2102453100000000 0.6051943600000000 0.1725365900000000 0.7102453100000000 0.3948056400000000 0.6725365900000000 0.2897546900000000 0.1051943600000000 0.3274634100000000 0.7897546900000000 0.6698583100000000 0.0641223400000000 0.0051695300000000 0.8301416900000000 0.9358776600000001 0.5051695300000000 0.1698583100000000 0.4358776600000000 0.4948304700000000 0.3301416900000000 0.5641223399999999 0.9948304700000000 0.3301416900000000 0.9358776600000001 0.9948304700000000 0.1698583100000000 0.0641223400000000 0.4948304700000000 0.8301416900000000 0.5641223399999999 0.5051695300000000 0.6698583100000000 0.4358776600000000 0.0051695300000000 0.4293511800000000 0.0470166300000000 0.2851271800000000 0.0706488200000000 0.9529833700000000 0.7851271800000000 0.9293511800000001 0.4529833700000000 0.2148728200000000 0.5706488199999999 0.5470166300000000 0.7148728200000001 0.5706488199999999 0.9529833700000000 0.7148728200000001 0.9293511800000001 0.0470166300000000 0.2148728200000000 0.0706488200000000 0.5470166300000000 0.7851271800000000 0.3793089300000000 0.0677597400000000 0.8242891400000000 0.3390037700000000 0.3393408600000000 0.5729605300000000 0.1803630400000000 0.0434472800000000 0.0782686100000000 0.3196369600000000 0.9565527200000000 0.5782686100000001 0.6803630400000000 0.4565527200000000 0.4217313900000000 0.8196369600000000 0.5434472800000000 0.9217313900000000 0.8196369600000000 0.9565527200000000 0.9217313900000000 0.6803630400000000 0.0434472800000000 0.4217313900000000 0.3196369600000000 0.5434472800000000 0.5782686100000001 0.4867111600000000 0.1579385400000000 0.0760135500000000 0.0132888400000000 0.8420614600000000 0.5760135500000000 0.9867111600000000 0.3420614600000000 0.4239864500000000 0.5132888400000000 0.6579385400000000 0.9239864500000000 0.5132888400000000 0.8420614600000000 0.9239864500000000 0.9867111600000000 0.1579385400000000 0.4239864500000000 0.0132888400000000 0.6579385400000000 0.5760135500000000 0.4867111600000000 0.3420614600000000 0.0760135500000000 0.1803630400000000 0.4565527200000000 0.0782686100000000 0.1609962300000000 0.8393408600000000 0.0729605300000000 0.8390037700000000 0.3393408600000000 0.9270394700000000 0.6609962300000001 0.6606591399999999 0.4270394700000000 0.6609962300000001 0.8393408600000000 0.4270394700000000 0.8390037700000000 0.1606591400000000 0.9270394700000000 0.1609962300000000 0.6606591399999999 0.0729605300000000 0.3390037700000000 0.1606591400000000 0.5729605300000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.8361488500000001 0.7500000000000000 0.0022530200000000 0.6638511499999999 0.2500000000000000 0.5022530199999999 0.3361488500000000 0.7500000000000000 0.4977469800000000 0.1638511500000000 0.2500000000000000 0.9977469800000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 281.170500 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 1 1 2 0.000 0.000 0.000