# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/823da845-6579-435f-8f4e-aada8e6f6822/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 Ba2YI7 / C2/c (15) / materials id 776032](https://mdr.nims.go.jp/datasets/c8d79988-4f03-439e-bc59-4f8d045459f5)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 8Y 88.90600000 11.00000000 PAW_PBE Y_sv 25May2007 56I 126.90400000 7.00000000 PAW_PBE I 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 263.413800 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 Ba Y I 1.0 21.8792649099999998 0.0000000000000000 -0.8158097900000000 0.0000000000000000 14.1670841700000008 0.0000000000000000 -7.6569163400000004 0.0000000000000000 11.6162330100000002 Ba Y I 16 8 56Direct 0.4262981900000000 0.3153618000000000 0.4491179900000000 0.1262520300000000 0.5637308999999999 0.5468287199999999 0.1262520300000000 0.4362691000000000 0.0468287200000000 0.5737018100000000 0.3153618000000000 0.0508820100000000 0.9262981900000000 0.1846382000000000 0.9491179900000000 0.3737479700000000 0.0637309000000000 0.9531712800000000 0.3737479700000000 0.9362691000000000 0.4531712800000000 0.0737018100000000 0.1846382000000000 0.5508820100000000 0.9262981900000000 0.8153618000000000 0.4491179900000000 0.6262520300000001 0.0637309000000000 0.5468287199999999 0.6262520300000001 0.9362691000000000 0.0468287200000000 0.0737018100000000 0.8153618000000000 0.0508820100000000 0.4262981900000000 0.6846382000000000 0.9491179900000000 0.8737479700000000 0.5637308999999999 0.9531712800000000 0.8737479700000000 0.4362691000000000 0.4531712800000000 0.5737018100000000 0.6846382000000000 0.5508820100000000 0.3252473200000000 0.6478916699999999 0.3214148600000000 0.1747526800000000 0.1478916700000000 0.1785851400000000 0.3252473200000000 0.3521083300000000 0.8214148600000000 0.1747526800000000 0.8521083300000000 0.6785851400000000 0.8252473200000000 0.1478916700000000 0.3214148600000000 0.6747526800000000 0.6478916699999999 0.1785851400000000 0.8252473200000000 0.8521083300000000 0.8214148600000000 0.6747526800000000 0.3521083300000000 0.6785851400000000 0.5845466500000001 0.2024129400000000 0.7044900300000000 0.4357012800000000 0.4757649400000000 0.8190252200000000 0.2751904000000000 0.7175852700000001 0.6590882600000000 0.2048153900000000 0.3457286400000000 0.5587260199999999 0.2717872200000000 0.4739077400000000 0.3683369300000000 0.2751904000000000 0.2824147300000000 0.1590882600000000 0.2048153900000000 0.6542713600000001 0.0587260200000000 0.2282127800000000 0.9739077400000000 0.1316630700000000 0.5747830300000000 0.3057820400000000 0.4231126000000000 0.0845466500000000 0.2975870600000000 0.2044900300000000 0.0747830300000000 0.1942179600000000 0.9231126000000001 0.5606677799999999 0.0897120100000000 0.1586622100000000 0.0642987200000000 0.9757649400000000 0.6809747800000000 0.0606677800000000 0.4102879900000000 0.6586622100000000 0.4393322200000000 0.0897120100000000 0.3413377900000000 0.4357012800000000 0.5242350600000000 0.3190252200000000 0.9393322200000001 0.4102879900000000 0.8413377900000000 0.4252169700000000 0.3057820400000000 0.0768874000000000 0.4154533500000000 0.2024129400000000 0.7955099700000000 0.9252169700000000 0.1942179600000000 0.5768873999999999 0.2717872200000000 0.5260922600000000 0.8683369300000000 0.2951846100000000 0.8457286400000000 0.9412739800000000 0.2248096000000000 0.2175852700000000 0.8409117400000000 0.2282127800000000 0.0260922600000000 0.6316630700000000 0.2951846100000000 0.1542713600000000 0.4412739800000000 0.2248096000000000 0.7824147299999999 0.3409117400000000 0.0642987200000000 0.0242350600000000 0.1809747800000000 0.9154533499999999 0.2975870600000000 0.2955099700000000 0.0845466500000000 0.7024129400000000 0.7044900300000000 0.9357012800000000 0.9757649400000000 0.8190252200000000 0.7751904000000001 0.2175852700000000 0.6590882600000000 0.7048153900000000 0.8457286400000000 0.5587260199999999 0.7717872200000000 0.9739077400000000 0.3683369300000000 0.7751904000000001 0.7824147299999999 0.1590882600000000 0.7048153900000000 0.1542713600000000 0.0587260200000000 0.7282127800000000 0.4739077400000000 0.1316630700000000 0.0747830300000000 0.8057820400000000 0.4231126000000000 0.5845466500000001 0.7975870600000000 0.2044900300000000 0.5747830300000000 0.6942179600000000 0.9231126000000001 0.0606677800000000 0.5897120100000000 0.1586622100000000 0.5642987200000000 0.4757649400000000 0.6809747800000000 0.5606677799999999 0.9102879900000000 0.6586622100000000 0.9393322200000001 0.5897120100000000 0.3413377900000000 0.9357012800000000 0.0242350600000000 0.3190252200000000 0.4393322200000000 0.9102879900000000 0.8413377900000000 0.9252169700000000 0.8057820400000000 0.0768874000000000 0.9154533499999999 0.7024129400000000 0.7955099700000000 0.4252169700000000 0.6942179600000000 0.5768873999999999 0.7717872200000000 0.0260922600000000 0.8683369300000000 0.7951846100000000 0.3457286400000000 0.9412739800000000 0.7248095999999999 0.7175852700000001 0.8409117400000000 0.7282127800000000 0.5260922600000000 0.6316630700000000 0.7951846100000000 0.6542713600000001 0.4412739800000000 0.7248095999999999 0.2824147300000000 0.3409117400000000 0.5642987200000000 0.5242350600000000 0.1809747800000000 0.4154533500000000 0.7975870600000000 0.2955099700000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 263.413800 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 1 2 0.000 0.000 0.000