# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb9e0c7f-31dd-4d05-b3d7-6f1b3b1f18f5/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 LaNb5O14 / Pbcm (57) / materials id 28155](https://mdr.nims.go.jp/datasets/2f8e9c58-40b0-4179-80d1-29cbfca350b0) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 5 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 56O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 20Nb 92.00000000 11.00000000 PAW_PBE Nb_pv 08Apr2002 4La 138.90000000 11.00000000 PAW_PBE La 06Sep2000 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 O Nb La 1.0 3.8968555199999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.5730858100000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 20.0926277099999986 O Nb La 56 20 4Direct 0.0196205400000000 0.8249112199999999 0.2500000000000000 0.0196205400000000 0.6750887800000001 0.7500000000000000 0.9803794600000000 0.3249112200000000 0.2500000000000000 0.9803794600000000 0.1750887800000000 0.7500000000000000 0.5150311800000000 0.9954443700000000 0.2500000000000000 0.5150311800000000 0.5045556300000000 0.7500000000000000 0.4849688200000000 0.4954443700000000 0.2500000000000000 0.4849688200000000 0.0045556300000000 0.7500000000000000 0.0177988200000000 0.0871751100000000 0.5271246000000001 0.0177988200000000 0.4128248900000000 0.4728754000000000 0.9822011800000000 0.5871751100000000 0.9728753999999999 0.9822011800000000 0.9128248900000000 0.0271246000000000 0.9822011800000000 0.9128248900000000 0.4728754000000000 0.9822011800000000 0.5871751100000000 0.5271246000000001 0.0177988200000000 0.4128248900000000 0.0271246000000000 0.0177988200000000 0.0871751100000000 0.9728753999999999 0.9946311200000000 0.0558140200000000 0.6539867800000000 0.9946311200000000 0.4441859800000000 0.3460132200000000 0.0053688800000000 0.5558140200000000 0.8460132200000000 0.9843558300000000 0.8677520400000001 0.8158483400000001 0.0053688800000000 0.9441859800000000 0.1539867800000000 0.0053688800000000 0.5558140200000000 0.6539867800000000 0.9946311200000000 0.4441859800000000 0.1539867800000000 0.9946311200000000 0.0558140200000000 0.8460132200000000 0.5006427300000000 0.7050190000000001 0.8652244000000000 0.5006427300000000 0.7949809999999999 0.1347756000000000 0.4993572700000000 0.2050190000000000 0.6347756000000000 0.4993572700000000 0.2949810000000000 0.3652244000000000 0.4993572700000000 0.2949810000000000 0.1347756000000000 0.4993572700000000 0.2050190000000000 0.8652244000000000 0.5006427300000000 0.7949809999999999 0.3652244000000000 0.5006427300000000 0.7050190000000001 0.6347756000000000 0.0112774400000000 0.7103169600000000 0.0657840100000000 0.0112774400000000 0.7896830400000000 0.9342159900000000 0.9887225600000000 0.2103169600000000 0.4342159900000000 0.9887225600000000 0.2896830400000000 0.5657840100000000 0.9887225600000000 0.2896830400000000 0.9342159900000000 0.9887225600000000 0.2103169600000000 0.0657840100000000 0.0112774400000000 0.7896830400000000 0.5657840100000000 0.0112774400000000 0.7103169600000000 0.4342159900000000 0.5027707400000000 0.5695000200000000 0.0740617700000000 0.5027707400000000 0.9304999800000000 0.9259382300000000 0.4972292600000000 0.0695000200000000 0.4259382300000000 0.4972292600000000 0.4304999800000000 0.5740617700000000 0.4972292600000000 0.4304999800000000 0.9259382300000000 0.4972292600000000 0.0695000200000000 0.0740617700000000 0.5027707400000000 0.9304999800000000 0.5740617700000000 0.5027707400000000 0.5695000200000000 0.4259382300000000 0.9843558300000000 0.8677520400000001 0.6841516599999999 0.9843558300000000 0.6322479599999999 0.3158483400000000 0.0156441700000000 0.3677520400000000 0.8158483400000001 0.0156441700000000 0.1322479600000000 0.1841516600000000 0.0156441700000000 0.1322479600000000 0.3158483400000000 0.0156441700000000 0.3677520400000000 0.6841516599999999 0.9843558300000000 0.6322479599999999 0.1841516600000000 0.0053688800000000 0.9441859800000000 0.3460132200000000 0.0451423300000000 0.0038524200000000 0.2500000000000000 0.0451423300000000 0.4961475800000000 0.7500000000000000 0.9548576700000000 0.5038524200000001 0.2500000000000000 0.9548576700000000 0.9961475800000000 0.7500000000000000 0.9757340400000000 0.7208144400000001 0.6542946800000000 0.9757340400000000 0.7791855599999999 0.3457053200000000 0.0242659600000000 0.2208144400000000 0.8457053200000000 0.0242659600000000 0.2791855600000000 0.1542946800000000 0.0242659600000000 0.2791855600000000 0.3457053200000000 0.0242659600000000 0.2208144400000000 0.6542946800000000 0.9757340400000000 0.7791855599999999 0.1542946800000000 0.9757340400000000 0.7208144400000001 0.8457053200000000 0.0065720600000000 0.9546649699999999 0.5769537900000000 0.0065720600000000 0.5453350300000002 0.4230462100000000 0.9934279400000000 0.4546649700000000 0.9230462100000000 0.9934279400000000 0.0453350300000000 0.0769537900000000 0.9934279400000000 0.0453350300000000 0.4230462100000000 0.9934279400000000 0.4546649700000000 0.5769537900000000 0.0065720600000000 0.5453350300000002 0.0769537900000000 0.0065720600000000 0.9546649699999999 0.9230462100000000 0.5117402400000000 0.7500000000000000 0.5000000000000000 0.4882597600000000 0.2500000000000000 0.0000000000000000 0.4882597600000000 0.2500000000000000 0.5000000000000000 0.5117402400000000 0.7500000000000000 0.0000000000000000vasp-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 5 2 1 0.000 0.000 0.000