# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/95f7ee4d-f01e-4b56-a33e-ee1d72fb584b/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 Ca(BiO2)2 / C2/c (15) / materials id 558751](https://mdr.nims.go.jp/datasets/31f0e6dd-d27b-4744-8718-37e4fa762f33)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 32Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 64O 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 Ca Bi O 1.0 16.6569743099999990 0.0000000000000000 0.0004925700000000 0.0000000000000000 11.3721210399999997 0.0000000000000000 -7.0373899299999998 0.0000000000000000 10.1543132099999998 Ca Bi O 16 32 64Direct 0.2090258100000000 0.7889979800000000 0.8403920200000000 0.0465766600000000 0.8998515100000000 0.9177428599999999 0.7909741900000000 0.2110020200000000 0.1596079800000000 0.2090258100000000 0.2110020200000000 0.3403920200000000 0.9534233400000000 0.8998515100000000 0.5822571400000001 0.9534233400000000 0.1001484900000000 0.0822571400000000 0.0465766600000000 0.1001484900000000 0.4177428600000000 0.7909741900000000 0.7889979800000000 0.6596079800000000 0.7090258100000000 0.2889979800000000 0.8403920200000000 0.5465766599999999 0.3998515100000000 0.9177428599999999 0.2909741900000000 0.7110020200000000 0.1596079800000000 0.7090258100000000 0.7110020200000000 0.3403920200000000 0.4534233400000000 0.3998515100000000 0.5822571400000001 0.4534233400000000 0.6001484900000000 0.0822571400000000 0.5465766599999999 0.6001484900000000 0.4177428600000000 0.2909741900000000 0.2889979800000000 0.6596079800000000 0.9393301200000000 0.4145939800000000 0.0679049300000000 0.8569024199999999 0.8935633100000000 0.2360561000000000 0.1430975800000000 0.1064366900000000 0.7639439000000000 0.6866258599999999 0.9696777400000000 0.7783013500000000 0.4075164000000000 0.7669047200000000 0.5011600100000000 0.5924836000000000 0.2330952800000000 0.4988399900000000 0.0606698800000000 0.4145939800000000 0.4320950700000000 0.0606698800000000 0.5854060200000000 0.9320950700000000 0.9393301200000000 0.5854060200000000 0.5679049300000000 0.0924836000000000 0.2669047200000000 0.9988399900000000 0.3133741400000000 0.0303222600000000 0.2216986500000000 0.8569024199999999 0.1064366900000000 0.7360561000000000 0.8133741400000000 0.4696777400000000 0.7216986500000000 0.1430975800000000 0.8935633100000000 0.2639439000000000 0.9075164000000000 0.7330952800000000 0.0011600100000000 0.1866258600000000 0.5303222599999999 0.2783013500000000 0.4393301200000000 0.9145939800000000 0.0679049300000000 0.3569024200000000 0.3935633100000000 0.2360561000000000 0.6430975800000001 0.6064366900000000 0.7639439000000000 0.1866258600000000 0.4696777400000000 0.7783013500000000 0.9075164000000000 0.2669047200000000 0.5011600100000000 0.0924836000000000 0.7330952800000000 0.4988399900000000 0.5606698800000001 0.9145939800000000 0.4320950700000000 0.5606698800000001 0.0854060200000000 0.9320950700000000 0.4393301200000000 0.0854060200000000 0.5679049300000000 0.5924836000000000 0.7669047200000000 0.9988399900000000 0.8133741400000000 0.5303222599999999 0.2216986500000000 0.3569024200000000 0.6064366900000000 0.7360561000000000 0.3133741400000000 0.9696777400000000 0.7216986500000000 0.6430975800000001 0.3935633100000000 0.2639439000000000 0.4075164000000000 0.2330952800000000 0.0011600100000000 0.6866258599999999 0.0303222600000000 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0.2320289900000000 0.8122950700000000 0.6691041600000001 0.6871505200000000 0.5872511800000000 0.6337491800000000 0.0071573900000000 0.1098532200000000 0.9301092500000000 0.8548092700000001 0.2719103000000000 0.0470747500000000 0.4487454300000000 0.1209404600000000 0.4040381700000000 0.6981262500000001 0.9974013500000000 0.1160056400000000 0.8986700900000000 0.9391483600000000 0.7160597300000000 0.1451907300000000 0.7280897000000000 0.9529252499999999 0.1451907300000000 0.2719103000000000 0.4529252500000000 0.3018737500000000 0.9974013500000000 0.3839943600000000 0.3018737500000000 0.0025986500000000 0.8839943600000000 0.9928426100000000 0.8901467800000000 0.0698907500000000 0.9295582200000000 0.2932130100000000 0.3504750800000000 0.9295582200000000 0.7067869900000000 0.8504750800000000 0.0512545700000000 0.6209404600000000 0.0959618300000000 0.7320289900000000 0.6877049300000000 0.1691041600000000 0.0512545700000000 0.3790595400000000 0.5959618300000000 0.1981262500000000 0.5025986499999999 0.6160056400000000 0.6013299100000000 0.4391483600000000 0.7839402700000000 0.9928426100000000 0.1098532200000000 0.5698907500000000 0.5704417800000000 0.2067869900000000 0.6495249200000000 0.0071573900000000 0.8901467800000000 0.4301092500000000 0.6013299100000000 0.5608516400000000 0.2839402700000000 0.3986700900000000 0.5608516400000000 0.2160597300000000 0.5704417800000000 0.7932130100000000 0.1495249200000000 0.8128494800000000 0.9127488200000000 0.3662508200000000 0.2679710100000000 0.3122950700000000 0.8308958399999999 0.3128494800000000 0.5872511800000000 0.8662508200000000 0.6871505200000000 0.4127488200000000 0.1337491800000000 0.2679710100000000 0.6877049300000000 0.3308958400000000 0.3548092700000000 0.2280897000000000 0.5470747500000002 0.4487454300000000 0.8790595400000000 0.9040381700000000 0.7320289900000000 0.3122950700000000 0.6691041600000001 0.1871505200000000 0.0872511800000000 0.6337491800000000 0.5071573899999999 0.6098532200000000 0.9301092500000000 0.3548092700000000 0.7719103000000000 0.0470747500000000 0.9487454300000000 0.6209404600000000 0.4040381700000000 0.1981262500000000 0.4974013500000000 0.1160056400000000 0.3986700900000000 0.4391483600000000 0.7160597300000000 0.6451907299999999 0.2280897000000000 0.9529252499999999 0.6451907299999999 0.7719103000000000 0.4529252500000000 0.8018737499999999 0.4974013500000000 0.3839943600000000 0.8018737499999999 0.5025986499999999 0.8839943600000000 0.4928426100000000 0.3901467800000000 0.0698907500000000 0.4295582200000000 0.7932130100000000 0.3504750800000000 0.4295582200000000 0.2067869900000000 0.8504750800000000 0.5512545700000000 0.1209404600000000 0.0959618300000000vasp-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 2 2 0.000 0.000 0.000