# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b494df71-5e6f-4086-8145-62ea29b1f8bc/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 Li5V5Cl16 / Aem2 (39) / materials id 532443](https://mdr.nims.go.jp/datasets/e08613be-fe6a-4f0d-bc21-09e7db5e7e29)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 64Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 20Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 20V 50.94100000 11.00000000 PAW_PBE V_pv 07Sep2000 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 Cl Li V 1.0 7.3266482000000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.2084745899999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 19.8314444600000002 Cl Li V 64 20 20Direct 0.7629159900000000 0.7500000000000000 0.9448127300000000 0.9857091300000000 0.6298434300000000 0.0632144600000000 0.9857091300000000 0.8701565700000000 0.0632144600000000 0.2822561100000000 0.7500000000000000 0.9310699200000000 0.2536275500000000 0.7500000000000000 0.1752033800000000 0.2445839500000000 0.0078000200000000 0.1854799000000000 0.2445839500000000 0.4921999800000000 0.1854799000000000 0.4576579700000000 0.8735066900000000 0.0639376700000000 0.4576579700000000 0.6264933100000001 0.0639376700000000 0.5119053400000000 0.3785082700000000 0.3030497700000000 0.4880946600000000 0.8785082700000000 0.3030497700000000 0.5119053400000000 0.1214917300000000 0.3030497700000000 0.4880946600000000 0.6214917300000000 0.3030497700000000 0.7554160500000000 0.5078000200000000 0.1854799000000000 0.7554160500000000 0.9921999800000000 0.1854799000000000 0.6932830200000000 0.7500000000000000 0.1844454300000000 0.7876967300000000 0.4972112100000000 0.4427060700000000 0.7876967300000000 0.0027887900000000 0.4427060700000000 0.7177438899999999 0.7500000000000000 0.4310699200000000 0.9908444900000000 0.6262230700000000 0.3272253900000000 0.0091555100000000 0.1262230700000000 0.3272253900000000 0.0091555100000000 0.3737769300000000 0.3272253900000000 0.9908444900000000 0.8737769300000000 0.3272253900000000 0.0142908700000000 0.6298434300000000 0.5632144600000000 0.0142908700000000 0.8701565700000000 0.5632144600000000 0.2370840100000000 0.7500000000000000 0.4448127300000000 0.2123032700000000 0.5027887900000000 0.4427060700000000 0.2123032700000000 0.9972112100000000 0.4427060700000000 0.3067169800000000 0.7500000000000000 0.6844454300000000 0.5423420299999999 0.8735066900000000 0.5639376700000001 0.5423420299999999 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0.6844454300000000 0.7876967300000000 0.9972112100000000 0.9427060700000000 0.7876967300000000 0.5027887900000000 0.9427060700000000 0.7177438899999999 0.2500000000000000 0.9310699200000000 0.9908444900000000 0.1262230700000000 0.8272253899999999 0.0091555100000000 0.6262230700000000 0.8272253899999999 0.0091555100000000 0.8737769300000000 0.8272253899999999 0.9908444900000000 0.3737769300000000 0.8272253899999999 0.0142908700000000 0.1298434300000000 0.0632144600000000 0.0142908700000000 0.3701565700000000 0.0632144600000000 0.2370840100000000 0.2500000000000000 0.9448127300000000 0.2123032700000000 0.0027887900000000 0.9427060700000000 0.2123032700000000 0.4972112100000000 0.9427060700000000 0.3067169800000000 0.2500000000000000 0.1844454300000000 0.5423420299999999 0.3735066900000000 0.0639376700000000 0.5423420299999999 0.1264933100000000 0.0639376700000000 0.7463724500000000 0.2500000000000000 0.1752033800000000 0.0193918200000000 0.7500000000000000 0.7453441700000000 0.7172425700000000 0.7500000000000000 0.0662545900000000 0.2556867500000000 0.4980832500000000 0.3167400700000000 0.2556867500000000 0.0019167500000000 0.3167400700000000 0.5000000000000000 0.0000000000000000 0.9856875600000000 0.7443132500000000 0.5019167500000000 0.3167400700000000 0.7443132500000000 0.9980832500000000 0.3167400700000000 0.9806081800000001 0.7500000000000000 0.2453441700000000 0.2827574300000000 0.7500000000000000 0.5662545900000000 0.5000000000000000 0.5000000000000000 0.9856875600000000 0.0193918200000000 0.2500000000000000 0.2453441700000000 0.7172425700000000 0.2500000000000000 0.5662545900000000 0.2556867500000000 0.9980832500000000 0.8167400700000000 0.2556867500000000 0.5019167500000000 0.8167400700000000 0.5000000000000000 0.5000000000000000 0.4856875600000000 0.7443132500000000 0.0019167500000000 0.8167400700000000 0.7443132500000000 0.4980832500000000 0.8167400700000000 0.9806081800000001 0.2500000000000000 0.7453441700000000 0.2827574300000000 0.2500000000000000 0.0662545900000000 0.5000000000000000 0.0000000000000000 0.4856875600000000 0.0275129100000000 0.6542994500000000 0.9486574000000000 0.0275129100000000 0.8457005500000000 0.9486574000000000 0.2074652800000000 0.7500000000000000 0.0426768100000000 0.5107674200000001 0.4038223600000000 0.1862419700000000 0.4892325800000000 0.5961776400000001 0.1862419700000000 0.4892325800000000 0.9038223600000000 0.1862419700000000 0.5107674200000001 0.0961776400000000 0.1862419700000000 0.7925347200000000 0.7500000000000000 0.5426768100000000 0.9724870900000000 0.8457005500000000 0.4486574000000000 0.9724870900000000 0.6542994500000000 0.4486574000000000 0.0275129100000000 0.1542994500000000 0.4486574000000000 0.0275129100000000 0.3457005500000000 0.4486574000000000 0.2074652800000000 0.2500000000000000 0.5426768100000000 0.5107674200000001 0.9038223600000000 0.6862419700000000 0.4892325800000000 0.0961776400000000 0.6862419700000000 0.4892325800000000 0.4038223600000000 0.6862419700000000 0.5107674200000001 0.5961776400000001 0.6862419700000000 0.7925347200000000 0.2500000000000000 0.0426768100000000 0.9724870900000000 0.3457005500000000 0.9486574000000000 0.9724870900000000 0.1542994500000000 0.9486574000000000vasp-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 1 1 0.000 0.000 0.000