# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af57d8f9-aa57-43e3-a6ea-d73f6173f98c/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 Bi12PbO19 / R3 (146) / materials id 757785](https://mdr.nims.go.jp/datasets/6214e9bd-fa41-418c-bc7b-5c3d4a0fa210)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 36Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 3Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 57O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Bi Pb O 1.0 14.4770420000000009 0.0000000000000000 0.0000000000000000 -7.2385210000000004 12.5374861400000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.6831768300000007 Bi Pb O 36 3 57Direct 0.6830375300000000 0.1655390800000000 0.0005267400000000 0.8550933000000001 0.8428971000000001 0.3338364400000000 0.6019659399999999 0.7055556100000000 0.5578716300000000 0.7208363500000000 0.1217427200000000 0.4265436700000000 0.8158348800000000 0.9836291300000000 0.6671934100000000 0.5449239400000000 0.9324269600000000 0.7598770000000000 0.7702563400000000 0.7313673900000000 0.8912049600000000 0.4904362400000000 0.6788628700000000 0.0005031100000000 0.6277777200000000 0.5630770000000000 0.2245382900000000 0.5011275900000001 0.8508317900000000 0.3338600700000000 0.7342397000000001 0.9458303100000000 0.0932103400000000 0.6544704700000000 0.4782400400000000 0.6671697800000000 0.3497042000000000 0.4988724100000000 0.3338600700000000 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0.3980340600000000 0.5578716300000000 0.8237695700000001 0.3455295300000000 0.6671697800000000 0.9611110500000000 0.2297436600000000 0.8912049600000000 0.8344609199999999 0.5174984500000002 0.0005267400000000 0.0675730400000000 0.6124969800000000 0.7598770000000000 0.9878038000000000 0.1449067000000000 0.3338364400000000 0.3333333300000000 0.6666666700000000 0.6201242600000000 0.0000000000000000 0.0000000000000000 0.9534575900000000 0.6666666700000000 0.3333333300000000 0.2867909300000000 0.3333333300000000 0.6666666700000000 0.0600658900000000 0.7981097400000000 0.8390594700000000 0.5854986099999999 0.7188071899999999 0.0455618900000000 0.9272477800000000 0.6227077400000001 0.1192495500000000 0.7423310599999999 0.5962541000000000 0.1815378700000000 0.4172943800000000 0.7003415399999999 0.6565594000000000 0.4221194400000000 0.7477662500000000 0.8743847300000001 0.8769204800000000 0.4589486000000000 0.5400481800000000 0.5435871500000000 0.8298751500000000 0.0439589300000000 0.4089977300000000 0.6600880400000000 0.9478594700000000 0.5939144400000000 0.6767739400000000 0.7104488000000000 0.0887861100000000 0.4942738600000000 0.6257169400000000 0.2521652800000000 0.7932851599999999 0.5855670800000000 0.2102538200000000 0.6211047700000000 0.0065786200000000 0.2605811100000000 0.4851287900000000 0.7480495600000000 0.7506277100000001 0.9186171000000000 0.0704125700000000 0.0839610500000000 0.6228845300000000 0.6329917899999999 0.7554527700000000 0.7076163900000000 0.5352236000000000 0.9188319500000000 0.5474171100000000 0.8367915200000000 0.0756643900000000 0.0000000000000000 0.0000000000000000 0.3933992200000000 0.4647764000000000 0.1723928100000000 0.9188319500000000 0.3854738600000000 0.3788952300000000 0.2605811100000000 0.2893744100000000 0.4525828900000000 0.0756643900000000 0.2629207700000000 0.5148712100000000 0.7506277100000001 0.3670082100000000 0.9898927300000000 0.7554527700000000 0.4144329200000000 0.2077180700000000 0.2102538200000000 0.1256152700000000 0.8733815100000000 0.8769204800000000 0.4965418200000000 0.3772922600000000 0.7423310599999999 0.3267547100000000 0.2811928100000000 0.9272477800000000 0.3434406000000000 0.0437821300000000 0.4221194400000000 0.1609405300000000 0.9590502700000000 0.5854986099999999 0.4599518200000000 0.9189004100000000 0.5435871500000000 0.2877714400000000 0.3399119600000000 0.5939144400000000 0.1517954600000000 0.0813829000000000 0.0839610500000000 0.5852837700000000 0.4037459000000000 0.4172943800000000 0.2895512000000000 0.9663251300000000 0.0887861100000000 0.3742830600000000 0.8685569300000000 0.2521652800000000 0.2140837800000000 0.1701248500000000 0.4089977300000000 0.6666666700000000 0.3333333300000000 0.7267325499999999 0.1314430700000000 0.5057261399999999 0.2521652800000000 0.0521405300000000 0.7122285600000000 0.5939144400000000 0.9560410700000000 0.7859162200000001 0.4089977300000000 0.9295874300000000 0.8482045400000000 0.0839610500000000 0.0336748700000000 0.3232260600000000 0.0887861100000000 0.0810995900000000 0.5410514000000000 0.5435871500000000 0.7922819300000000 0.2067148400000000 0.2102538200000000 0.1632084800000000 0.7106255900000000 0.0756643900000000 0.9934213800000000 0.6145261399999999 0.2605811100000000 0.0101072700000000 0.3771154700000000 0.7554527700000000 0.8276071899999999 0.2923836100000000 0.9188319500000000 0.1266184900000000 0.2522337500000000 0.8769204800000000 0.9544381100000000 0.6732452900000000 0.9272477800000000 0.8184621300000000 0.4147162300000000 0.4172943800000000 0.2519504400000000 0.7370792300000000 0.7506277100000001 0.9562178700000000 0.2996584600000000 0.4221194400000000 0.0409497300000000 0.2018902600000000 0.5854986099999999 0.8807504500000000 0.5034581800000000 0.7423310599999999vasp-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