# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fa12402-cc2d-4ff3-9bd6-c264c4d38d38/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 Li5BiO4 / Pbca (61) / materials id 769040](https://mdr.nims.go.jp/datasets/492d3ba7-bc7c-47dd-93ce-73355dc2626a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 8Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 32O 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 = 648.744200 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 Li Bi O 1.0 9.1344652100000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.5173285500000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.7967123899999997 Li Bi O 40 8 32Direct 0.1177932000000000 0.5789869400000001 0.1406119700000000 0.1177932000000000 0.9210130599999999 0.6406119699999999 0.1195258400000000 0.1355653300000000 0.8505027900000000 0.1195258400000000 0.3644346700000000 0.3505027900000000 0.1265549200000000 0.8557393100000000 0.4053556600000000 0.1265549200000000 0.6442606900000001 0.9053556600000000 0.1374184800000000 0.8448801700000000 0.1437096700000000 0.1374184800000000 0.6551198300000001 0.6437096700000000 0.1720100500000000 0.1102723000000000 0.4136458200000000 0.1720100500000000 0.3897277000000000 0.9136458199999999 0.3279899500000000 0.8897277000000000 0.9136458199999999 0.3279899500000000 0.6102723000000000 0.4136458200000000 0.3625815200000000 0.1551198300000000 0.6437096700000000 0.3625815200000000 0.3448801700000000 0.1437096700000000 0.3734450800000000 0.1442606900000000 0.9053556600000000 0.3734450800000000 0.3557393100000000 0.4053556600000000 0.3804741600000000 0.6355653299999999 0.8505027900000000 0.3804741600000000 0.8644346700000000 0.3505027900000000 0.3822068000000000 0.0789869400000000 0.1406119700000000 0.3822068000000000 0.4210130600000000 0.6406119699999999 0.6177931999999999 0.5789869400000001 0.3593880300000000 0.6177931999999999 0.9210130599999999 0.8593880300000000 0.6195258400000000 0.1355653300000000 0.6494972100000000 0.6195258400000000 0.3644346700000000 0.1494972100000000 0.6265549200000000 0.6442606900000001 0.5946443400000000 0.6265549200000000 0.8557393100000000 0.0946443400000000 0.6374184800000000 0.6551198300000001 0.8562903300000000 0.6374184800000000 0.8448801700000000 0.3562903300000000 0.6720100500000000 0.1102723000000000 0.0863541800000000 0.6720100500000000 0.3897277000000000 0.5863541800000001 0.8279899500000000 0.6102723000000000 0.0863541800000000 0.8279899500000000 0.8897277000000000 0.5863541800000001 0.8625815200000000 0.3448801700000000 0.3562903300000000 0.8625815200000000 0.1551198300000000 0.8562903300000000 0.8734450800000000 0.1442606900000000 0.5946443400000000 0.8734450800000000 0.3557393100000000 0.0946443400000000 0.8804741600000000 0.6355653299999999 0.6494972100000000 0.8804741600000000 0.8644346700000000 0.1494972100000000 0.8822068000000000 0.0789869400000000 0.3593880300000000 0.8822068000000000 0.4210130600000000 0.8593880300000000 0.0710728100000000 0.1498954400000000 0.1442779500000000 0.0710728100000000 0.3501045600000000 0.6442779500000000 0.4289271900000000 0.6498954400000000 0.1442779500000000 0.4289271900000000 0.8501045600000000 0.6442779500000000 0.5710728100000000 0.1498954400000000 0.3557220500000000 0.5710728100000000 0.3501045600000000 0.8557220500000000 0.9289271900000000 0.6498954400000000 0.3557220500000000 0.9289271900000000 0.8501045600000000 0.8557220500000000 0.9995959200000000 0.2228297500000000 0.4486823900000000 0.9995959200000000 0.2771702500000000 0.9486823900000000 0.0214115900000000 0.9571110600000000 0.2675888400000000 0.0214115900000000 0.5428889400000000 0.7675888399999999 0.2204982700000000 0.0321288100000000 0.0114539400000000 0.2204982700000000 0.4678711900000000 0.5114539400000000 0.2602141900000000 0.2228161600000000 0.2669746000000000 0.2602141900000000 0.2771838400000000 0.7669746000000000 0.2397858100000000 0.7228161600000000 0.2669746000000000 0.2397858100000000 0.7771838400000000 0.7669746000000000 0.2795017300000000 0.5321288100000000 0.0114539400000000 0.2795017300000000 0.9678711900000000 0.5114539400000000 0.4785884100000000 0.4571110600000000 0.2675888400000000 0.4785884100000000 0.0428889400000000 0.7675888399999999 0.5004040800000000 0.7228297500000000 0.4486823900000000 0.5004040800000000 0.7771702500000000 0.9486823900000000 0.4995959200000000 0.2228297500000000 0.0513176100000000 0.4995959200000000 0.2771702500000000 0.5513176100000000 0.5214115900000000 0.9571110600000000 0.2324111600000000 0.5214115900000000 0.5428889400000000 0.7324111600000001 0.7204982700000000 0.0321288100000000 0.4885460600000000 0.7204982700000000 0.4678711900000000 0.9885460600000000 0.7602141900000000 0.2228161600000000 0.2330254000000000 0.7602141900000000 0.2771838400000000 0.7330254000000000 0.7397858100000000 0.7228161600000000 0.2330254000000000 0.7397858100000000 0.7771838400000000 0.7330254000000000 0.7795017300000000 0.5321288100000000 0.4885460600000000 0.7795017300000000 0.9678711900000000 0.9885460600000000 0.9785884100000000 0.0428889400000000 0.7324111600000001 0.9785884100000000 0.4571110600000000 0.2324111600000000 0.0004040800000000 0.7228297500000000 0.0513176100000000 0.0004040800000000 0.7771702500000000 0.5513176100000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 648.744200 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