# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c91ec8a4-084c-4e6b-b4ee-9dde8bc0c677/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 Er(BO2)3 / Pnma (62) / materials id 680718](https://mdr.nims.go.jp/datasets/27c9473d-ad03-4af8-9dd2-5952b065d99f)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 3 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Er 167.26000000 9.00000000 PAW_PBE Er_3 06Sep2000 48B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 96O 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 Er B O 1.0 15.7882606899999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.3518014100000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.1246105899999996 Er B O 16 48 96Direct 0.1212131100000000 0.7500000000000000 0.0105906000000000 0.3267792600000000 0.7500000000000000 0.4371306400000000 0.3787868900000000 0.2500000000000000 0.5105906000000000 0.6286511000000000 0.7500000000000000 0.7628540000000000 0.8713489000000000 0.2500000000000000 0.2628540000000000 0.6212131100000000 0.7500000000000000 0.4894094000000000 0.5484666400000000 0.2500000000000000 0.9098245400000000 0.9515333600000000 0.7500000000000000 0.4098245400000000 0.8787868900000000 0.2500000000000000 0.9894094000000000 0.1286511000000000 0.7500000000000000 0.7371460000000001 0.8267792600000000 0.7500000000000000 0.0628693600000000 0.4515333600000000 0.7500000000000000 0.0901754600000000 0.3713489000000000 0.2500000000000000 0.2371460000000000 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0.3800957700000000 0.2821522500000000 0.4321558100000000 0.8997081000000000 0.0237812600000000 0.9766867200000000 0.7096973600000001 0.6628092600000000 0.0682118300000000 0.9358085899999999 0.4315604000000000 0.7500000000000000 0.3050281500000000 0.1628092600000000 0.4317881700000000 0.5641914100000001 0.3714886600000000 0.5745337600000000 0.7655266100000000 0.2225231000000000 0.9774966200000000 0.7302890300000000 0.4320548200000000 0.0625965200000000 0.9316651900000000vasp-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 1 3 2 0.000 0.000 0.000