# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ab6fe92-e806-4d4b-b650-09f2f10fcb3e/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 BaLi2P2O7 / C2/c (15) / materials id 6175](https://mdr.nims.go.jp/datasets/ff2990a3-0b6f-4171-bad5-fca912c53e88)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 56O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 16P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 8Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 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 O P Ba 1.0 7.0735860800000001 0.0000000000000000 -0.0047892000000000 0.0000000000000000 12.1063568499999992 0.0000000000000000 -0.1680327500000000 0.0000000000000000 13.8375596600000002 Li O P Ba 16 56 16 8Direct 0.5000000000000000 0.2661907900000000 0.2500000000000000 0.5000000000000000 0.7338092100000000 0.7500000000000000 0.5000000000000000 0.7319688100000000 0.2500000000000000 0.5000000000000000 0.2680311900000000 0.7500000000000000 0.4632373100000000 0.2666036400000000 0.4903671400000000 0.5367626900000000 0.2666036400000000 0.0096328600000000 0.5367626900000000 0.7333963600000000 0.5096328600000000 0.4632373100000000 0.7333963600000000 0.9903671400000000 0.0000000000000000 0.7661907900000000 0.2500000000000000 0.0000000000000000 0.2338092100000000 0.7500000000000000 0.0000000000000000 0.2319688100000000 0.2500000000000000 0.0000000000000000 0.7680311900000000 0.7500000000000000 0.9632373100000000 0.7666036400000000 0.4903671400000000 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0.1747869000000000 0.1348966200000000 0.4984975500000000 0.1747869000000000 0.3651033800000000 0.4131054400000000 0.0204817500000000 0.8785422899999999 0.5868945600000000 0.0204817500000000 0.6214577100000001 0.5868945600000000 0.9795182500000000 0.1214577100000000 0.4131054400000000 0.9795182500000000 0.3785422900000000 0.4127203700000000 0.2281934600000000 0.8882011900000000 0.5872796300000001 0.2281934600000000 0.6117988100000000 0.5872796300000001 0.7718065400000000 0.1117988100000000 0.4127203700000000 0.7718065400000000 0.3882011900000000 0.2180307700000000 0.1352790700000000 0.7589820200000000 0.7819692300000000 0.1352790700000000 0.7410179800000001 0.7819692300000000 0.8647209300000001 0.2410179800000000 0.2180307700000000 0.8647209300000001 0.2589820200000000 0.6200770099999999 0.3870424900000000 0.4359083800000000 0.3799229900000000 0.3870424900000000 0.0640916200000000 0.3799229900000000 0.6129575100000000 0.5640916200000000 0.6200770099999999 0.6129575100000000 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0.0872796300000000 0.7281934600000000 0.6117988100000000 0.0872796300000000 0.2718065400000000 0.1117988100000000 0.9127203699999999 0.2718065400000000 0.3882011900000000 0.7180307699999999 0.6352790699999999 0.7589820200000000 0.2819692300000000 0.6352790699999999 0.7410179800000001 0.2819692300000000 0.3647209300000000 0.2410179800000000 0.7180307699999999 0.3647209300000000 0.2589820200000000 0.2809782500000000 0.8680368700000000 0.3648379000000000 0.7190217500000000 0.8680368700000000 0.1351621000000000 0.7190217500000000 0.1319631300000000 0.6351621000000001 0.2809782500000000 0.1319631300000000 0.8648378999999999 0.3221446700000000 0.1045593700000000 0.3805982900000000 0.6778553300000000 0.1045593700000000 0.1194017100000000 0.6778553300000000 0.8954406300000000 0.6194017100000000 0.3221446700000000 0.8954406300000000 0.8805982900000000 0.7809782500000000 0.3680368700000000 0.3648379000000000 0.2190217500000000 0.3680368700000000 0.1351621000000000 0.2190217500000000 0.6319631299999999 0.6351621000000001 0.7809782500000000 0.6319631299999999 0.8648378999999999 0.8221446700000000 0.6045593700000000 0.3805982900000000 0.1778553300000000 0.6045593700000000 0.1194017100000000 0.1778553300000000 0.3954406300000000 0.6194017100000000 0.8221446700000000 0.3954406300000000 0.8805982900000000 0.8173230900000000 0.0274795500000000 0.3792565700000000 0.1826769100000000 0.0274795500000000 0.1207434300000000 0.1826769100000000 0.9725204500000000 0.6207434300000000 0.8173230900000000 0.9725204500000000 0.8792565700000000 0.3173230900000000 0.5274795500000000 0.3792565700000000 0.6826769100000001 0.5274795500000000 0.1207434300000000 0.6826769100000001 0.4725204500000000 0.6207434300000000 0.3173230900000000 0.4725204500000000 0.8792565700000000vasp-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 3 2 1 0.000 0.000 0.000