# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02434333-3ead-4d76-a51b-f2a888cd240c/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 SrBiSe3 / P2_12_12_1 (19) / materials id 28476](https://mdr.nims.go.jp/datasets/19d129b2-82ae-46e4-ac3e-91bd1f9272e6) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 5 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 16Sr 87.62000000 10.00000000 PAW_PBE Sr_sv 07Sep2000 16Bi 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 = 298.158900 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 Se Sr Bi 1.0 4.1876428900000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.7204262099999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 33.1836703800000024 Se Sr Bi 48 16 16Direct 0.8842658800000001 0.3053280900000000 0.5920810599999999 0.3842658800000000 0.1946719100000000 0.4079189400000000 0.1157341200000000 0.8053280899999999 0.9079189400000000 0.6157341199999999 0.6946719100000001 0.0920810600000000 0.7018592500000000 0.3616850800000000 0.7208897700000000 0.2018592500000000 0.1383149200000000 0.2791102300000000 0.2981407500000000 0.8616850800000000 0.7791102300000000 0.7981407500000000 0.6383149200000000 0.2208897700000000 0.7563816300000000 0.6359340000000000 0.7588484300000000 0.2563816300000000 0.8640660000000000 0.2411515700000000 0.2436183700000000 0.1359340000000000 0.7411515700000000 0.7436183700000000 0.3640660000000000 0.2588484300000000 0.2685306500000000 0.3325645500000000 0.6478713100000000 0.7685306500000000 0.1674354500000000 0.3521286900000000 0.7314693500000000 0.8325645500000000 0.8521286900000000 0.2314693500000000 0.6674354499999999 0.1478713100000000 0.7858694900000001 0.5378899800000000 0.6360412200000001 0.2858694900000000 0.9621100200000000 0.3639587800000000 0.2141305100000000 0.0378899800000000 0.8639587800000000 0.2590425900000000 0.2722990700000000 0.5354224300000000 0.7141305099999999 0.4621100200000000 0.1360412200000000 0.2783134900000000 0.5208386300000001 0.3066791400000000 0.2216865100000000 0.4791613700000000 0.8066791400000000 0.7216865100000001 0.0208386300000000 0.1933208600000000 0.7868732500000000 0.4671754500000000 0.5074701300000000 0.2868732500000000 0.0328245500000000 0.4925298700000000 0.2131267500000000 0.9671754500000000 0.9925298700000000 0.7131267500000000 0.5328245500000000 0.0074701300000000 0.7258354600000000 0.6082352100000000 0.8846582600000000 0.2258354600000000 0.8917647900000000 0.1153417400000000 0.2741645400000000 0.1082352100000000 0.6153417400000001 0.7741645400000000 0.3917647900000000 0.3846582600000000 0.7899789800000000 0.7551373200000000 0.3339592400000000 0.2899789800000000 0.7448626800000000 0.6660407600000000 0.2100210200000000 0.2551373200000000 0.1660407600000000 0.7100210200000000 0.2448626800000000 0.8339592400000000 0.2840873200000000 0.6043544300000000 0.4258659500000000 0.7840873200000000 0.8956455700000000 0.5741340500000001 0.7159126800000000 0.1043544300000000 0.0741340500000000 0.2159126800000000 0.3956455700000000 0.9258659499999999 0.2884903600000000 0.6698286700000000 0.5470410100000000 0.7884903599999999 0.8301713300000000 0.4529589900000000 0.7115096400000001 0.1698286700000000 0.9529589900000000 0.2115096400000000 0.3301713300000000 0.0470410100000000 0.2409574100000000 0.7277009300000000 0.0354224300000000 0.7409574100000000 0.7722990700000000 0.9645775700000000 0.7590425900000000 0.2277009300000000 0.4645775700000000 0.7783134899999999 0.9791613700000000 0.6933208600000000 0.2617102900000000 0.3156693600000000 0.3259448200000000 0.7617102900000000 0.1843306400000000 0.6740551800000000 0.7382897100000000 0.8156693600000000 0.1740551800000000 0.2382897100000000 0.6843306400000000 0.8259448200000000 0.7252556100000001 0.8813348700000000 0.0476471800000000 0.2252556100000000 0.6186651300000000 0.9523528200000000 0.2747443900000000 0.3813348700000000 0.4523528200000000 0.7747443899999999 0.1186651300000000 0.5476471800000000 0.1987809500000000 0.5353132000000000 0.0758877700000000 0.6987809500000000 0.9646868000000000 0.9241122300000000 0.8012190500000000 0.0353132000000000 0.4241122300000000 0.3012190500000000 0.4646868000000000 0.5758877700000000 0.7703105400000000 0.9622567900000000 0.2941649200000000 0.2703105400000000 0.5377432100000000 0.7058350799999999 0.2296894600000000 0.4622567900000000 0.2058350800000000 0.7296894600000000 0.0377432100000000 0.7941649200000001 0.7810757600000000 0.7021664500000000 0.6091620200000001 0.2810757600000000 0.7978335500000000 0.3908379800000000 0.2189242400000000 0.2021664500000000 0.8908379800000000 0.7189242400000000 0.2978335500000000 0.1091620200000000 0.7813957499999999 0.6311306300000000 0.4841201000000000 0.2813957500000000 0.8688693700000000 0.5158798999999998 0.2186042500000000 0.1311306300000000 0.0158799000000000 0.7186042500000001 0.3688693700000000 0.9841201000000001 0.2793887100000000 0.7000158900000000 0.2713990800000000 0.7793887100000000 0.7999841100000000 0.7286009200000000 0.7206112900000000 0.2000158900000000 0.2286009200000000 0.2206112900000000 0.2999841100000000 0.7713990800000000 0.7787704200000000 0.5550658200000000 0.3604531900000000 0.2787704200000000 0.9449341800000000 0.6395468100000000 0.2212295800000000 0.0550658200000000 0.1395468100000000 0.7212295799999999 0.4449341800000000 0.8604531900000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 298.158900 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 5 1 1 0.000 0.000 0.000