# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ae4032d-f2a7-4f50-85ab-8edb33a5ee86/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 Sr7Zr(Si2O7)3 / R-3 (148) / materials id 555314](https://mdr.nims.go.jp/datasets/bc7791c5-0137-438b-b4af-37796a6844ca)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 21Sr 87.62000000 10.00000000 PAW_PBE Sr_sv 07Sep2000 3Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005 18Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 63O 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 Sr Zr Si O 1.0 13.4354303799999997 0.0000000000000000 0.0000000000000000 -6.7177151899999998 11.6354240299999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.7319094800000006 Sr Zr Si O 21 3 18 63Direct 0.6400765800000000 0.8816479200000000 0.5104850000000001 0.7584286600000000 0.6400765800000000 0.4895150000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.3599234200000000 0.1183520800000000 0.4895150000000000 0.2415713400000000 0.3599234200000000 0.5104850000000001 0.8816479200000000 0.2415713400000000 0.4895150000000000 0.1183520800000000 0.7584286600000000 0.5104850000000001 0.3067432400000000 0.2149812500000000 0.8438183299999999 0.4250953200000000 0.9734099100000000 0.8228483400000000 0.6666666700000000 0.3333333300000000 0.8333333300000000 0.0265900900000000 0.4516854100000000 0.8228483400000000 0.9082380100000000 0.6932567600000000 0.8438183299999999 0.5483145899999999 0.5749046799999999 0.8228483400000000 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0.4574397700000000 0.8006910300000000 0.7833732600000000 0.1993089700000000 0.6567487400000001 0.7833732600000000 0.4845440300000000 0.2584843000000000 0.9702383500000000 0.9622886400000000 0.2593608500000000 0.7167657599999999 0.8487893000000000 0.4081823600000000 0.6964283200000000 0.7739402800000000 0.5154559700000000 0.9702383500000000 0.0362611300000000 0.6289553000000000 0.9499009100000000 0.8758935600000000 0.8659756300000000 0.8832934100000001 0.2970722100000000 0.0377113600000000 0.7167657599999999 0.5918176399999999 0.4406069500000000 0.6964283200000000 0.1340243700000000 0.0099179300000000 0.8832934100000001 0.9900820700000000 0.1241064400000000 0.8832934100000001 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.3710447000000000 0.4073058200000000 0.9499009100000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5926941800000001 0.9637388700000000 0.9499009100000000 0.5593930499999999 0.1512107000000000 0.6964283200000000 0.1666666700000000 0.3333333300000000 0.8333333300000000 0.3432512600000000 0.5425602300000000 0.7833732600000000 0.4081823600000000 0.5593930499999999 0.3035716800000000 0.4073058200000000 0.0362611300000000 0.0500990900000000 0.1241064400000000 0.1340243700000000 0.1167065900000000 0.8659756300000000 0.9900820700000000 0.1167065900000000 0.1512107000000000 0.5918176399999999 0.3035716800000000 0.6289553000000000 0.5926941800000001 0.0500990900000000 0.5154559700000000 0.7415157000000000 0.0297616500000000 0.4406069500000000 0.8487893000000000 0.3035716800000000 0.7029277899999999 0.9622886400000000 0.2832342400000000 0.5425602300000000 0.1993089700000000 0.2166267400000000 0.9637388700000000 0.3710447000000000 0.0500990900000000 0.2584843000000000 0.7739402800000000 0.0297616500000000 0.8006910300000000 0.3432512600000000 0.2166267400000000 0.6567487400000001 0.4574397700000000 0.2166267400000000 0.6666666700000000 0.8333333300000000 0.8333333300000000 0.0377113600000000 0.7406391500000000 0.2832342400000000 0.1666666700000000 0.8333333300000000 0.8333333300000000 0.2593608500000000 0.2970722100000000 0.2832342400000000 0.2260597200000000 0.4845440300000000 0.0297616500000000 0.8333333300000000 0.6666666700000000 0.1666666700000000 0.0099179300000000 0.8758935600000000 0.1167065900000000vasp-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