# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa0b7ff4-3b02-4cc0-975c-549ace204df8/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 MgSiO3 / Pbca (61) / materials id 5834](https://mdr.nims.go.jp/datasets/8b48b58c-88fc-4aed-905d-a9f8328527da)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 16Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 16Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 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 O Mg Si 1.0 5.1867560299999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 18.2874062399999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.8288021200000006 O Mg Si 48 16 16Direct 0.8913814000000000 0.0529759700000000 0.8073564400000000 0.3913814000000000 0.4470240300000000 0.1926435600000000 0.6086186000000000 0.9470240300000000 0.3073564400000000 0.1086186000000000 0.5529759700000000 0.6926435600000000 0.1086186000000000 0.9470240300000000 0.1926435600000000 0.6086186000000000 0.5529759700000000 0.8073564400000000 0.3913814000000000 0.0529759700000000 0.6926435600000000 0.8913814000000000 0.4470240300000000 0.3073564400000000 0.8132159999999999 0.0674937600000000 0.5169441100000001 0.3132160000000000 0.4325062400000000 0.4830558900000000 0.6867840000000001 0.9325062400000000 0.0169441100000000 0.1867840000000000 0.5674937600000001 0.9830558900000000 0.1867840000000000 0.9325062400000000 0.4830558900000000 0.6867840000000001 0.5674937600000001 0.5169441100000001 0.3132160000000000 0.0674937600000000 0.9830558900000000 0.8132159999999999 0.4325062400000000 0.0169441100000000 0.6969599700000000 0.9375504500000000 0.6601182500000000 0.1969599700000000 0.5624495500000000 0.3398817500000000 0.8030400300000000 0.0624495500000000 0.1601182500000000 0.4611828000000000 0.1889604500000000 0.4961752200000000 0.3030400300000000 0.4375504500000000 0.8398817500000000 0.8030400300000000 0.4375504500000000 0.6601182500000000 0.1969599700000000 0.9375504500000000 0.8398817500000000 0.6969599700000000 0.5624495500000000 0.1601182500000000 0.6699404400000000 0.1967235500000000 0.7791441900000000 0.1699404400000000 0.3032764500000000 0.2208558100000000 0.8300595600000000 0.8032764500000000 0.2791441900000000 0.3300595600000000 0.6967235500000000 0.7208558100000000 0.3300595600000000 0.8032764500000000 0.2208558100000000 0.8300595600000000 0.6967235500000000 0.7791441900000000 0.1699404400000000 0.1967235500000000 0.7208558100000000 0.6699404400000000 0.3032764500000000 0.2791441900000000 0.4709535200000000 0.1827496200000000 0.1594729100000000 0.9709535200000000 0.3172503800000000 0.8405270900000000 0.0290464800000000 0.8172503799999999 0.6594729100000001 0.5290464800000000 0.6827496200000001 0.3405270900000000 0.5290464800000000 0.8172503799999999 0.8405270900000000 0.0290464800000000 0.6827496200000001 0.1594729100000000 0.9709535200000000 0.1827496200000000 0.3405270900000000 0.4709535200000000 0.3172503800000000 0.6594729100000001 0.4611828000000000 0.3110395500000000 0.9961752200000000 0.9611828000000000 0.1889604500000000 0.0038247800000000 0.0388172000000000 0.6889604499999999 0.4961752200000000 0.5388172000000000 0.8110395500000001 0.5038247800000000 0.5388172000000000 0.6889604499999999 0.0038247800000000 0.0388172000000000 0.8110395500000001 0.9961752200000000 0.9611828000000000 0.3110395500000000 0.5038247800000000 0.3030400300000000 0.0624495500000000 0.3398817500000000 0.6382473000000000 0.3760315700000000 0.8450765400000000 0.1382473000000000 0.1239684300000000 0.1549234600000000 0.8617527000000000 0.6239684300000000 0.3450765400000000 0.3617527000000000 0.8760315700000000 0.6549234600000000 0.3617527000000000 0.6239684300000000 0.1549234600000000 0.8617527000000000 0.8760315700000000 0.8450765400000000 0.1382473000000000 0.3760315700000000 0.6549234600000000 0.6382473000000000 0.1239684300000000 0.3450765400000000 0.1456371600000000 0.3770259000000000 0.0142848000000000 0.6456371599999999 0.1229741000000000 0.9857152000000000 0.3543628400000000 0.6229741000000000 0.5142848000000000 0.8543628400000001 0.8770259000000000 0.4857152000000000 0.8543628400000001 0.6229741000000000 0.9857152000000000 0.3543628400000000 0.8770259000000000 0.0142848000000000 0.6456371599999999 0.3770259000000000 0.4857152000000000 0.1456371600000000 0.1229741000000000 0.5142848000000000 0.4534824500000000 0.2713509800000000 0.1576698100000000 0.9534824500000000 0.2286490200000000 0.8423301900000000 0.0465175500000000 0.7286490200000000 0.6576698100000000 0.5465175500000000 0.7713509800000000 0.3423301900000000 0.5465175500000000 0.7286490200000000 0.8423301900000000 0.0465175500000000 0.7713509800000000 0.1576698100000000 0.9534824500000000 0.2713509800000000 0.3423301900000000 0.4534824500000000 0.2286490200000000 0.6576698100000000 0.6991341900000000 0.4733233700000000 0.1625040200000000 0.1991341900000000 0.0266766300000000 0.8374959800000000 0.8008658100000000 0.5266766300000000 0.6625040200000001 0.3008658100000000 0.9733233700000000 0.3374959800000000 0.3008658100000000 0.5266766300000000 0.8374959800000000 0.8008658100000000 0.9733233700000000 0.1625040200000000 0.1991341900000000 0.4733233700000000 0.3374959800000000 0.6991341900000000 0.0266766300000000 0.6625040200000001vasp-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 4 1 2 0.000 0.000 0.000