# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c9b721df-19dd-49c5-af77-dd09bef564a4/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 Nd3NCl6 / Pbca (61) / materials id 570061](https://mdr.nims.go.jp/datasets/baeb2b33-6f19-49d2-b4e1-2606d555a331) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Nd 144.24000000 11.00000000 PAW_PBE Nd_3 06Sep2000 8N 14.00100000 5.00000000 PAW_PBE N 08Apr2002 48Cl 35.45300000 7.00000000 PAW_PBE Cl 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 Nd N Cl 1.0 10.4112015600000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.0528522900000006 0.0000000000000000 0.0000000000000000 0.0000000000000000 16.2295217799999989 Nd N Cl 24 8 48Direct 0.9871646800000000 0.7101897100000000 0.5473377300000000 0.6590896800000000 0.4663135700000000 0.6773688500000000 0.4871646800000000 0.7101897100000000 0.9526622700000000 0.8409103200000000 0.9663135700000000 0.6773688500000000 0.5128353200000000 0.2101897100000000 0.5473377300000000 0.6411051800000001 0.0219071100000000 0.9378214200000000 0.5128353200000000 0.2898102900000000 0.0473377300000000 0.3409103200000000 0.9663135700000000 0.8226311500000000 0.8588948199999999 0.5219071100000000 0.9378214200000000 0.3588948200000000 0.9780928900000000 0.0621785800000000 0.3409103200000000 0.5336864299999999 0.3226311500000000 0.6411051800000001 0.4780928900000000 0.4378214200000000 0.0128353200000000 0.2101897100000000 0.9526622700000000 0.8588948199999999 0.9780928900000000 0.4378214200000000 0.1411051800000000 0.4780928900000000 0.0621785800000000 0.0128353200000000 0.2898102900000000 0.4526622700000000 0.4871646800000000 0.7898102900000000 0.4526622700000000 0.6590896800000000 0.0336864300000000 0.1773688500000000 0.1590896800000000 0.0336864300000000 0.3226311500000000 0.9871646800000000 0.7898102900000000 0.0473377300000000 0.8409103200000000 0.5336864299999999 0.1773688500000000 0.3588948200000000 0.5219071100000000 0.5621785800000000 0.1590896800000000 0.4663135700000000 0.8226311500000000 0.1411051800000000 0.0219071100000000 0.5621785800000000 0.9502011100000000 0.5916116200000000 0.0609551900000000 0.4502011100000000 0.5916116200000000 0.4390448100000000 0.0497988900000000 0.4083883800000000 0.9390448100000000 0.0497988900000000 0.0916116200000000 0.4390448100000000 0.5497988899999999 0.4083883800000000 0.5609551900000000 0.9502011100000000 0.9083883800000000 0.5609551900000000 0.5497988899999999 0.0916116200000000 0.0609551900000000 0.4502011100000000 0.9083883800000000 0.9390448100000000 0.4720212700000000 0.3110238900000000 0.3744740600000000 0.6291830800000000 0.9338397200000000 0.3392821300000000 0.2512288200000000 0.7846907700000000 0.5445850800000001 0.8967612100000000 0.4226253900000000 0.7717353900000000 0.0279787300000000 0.6889761100000000 0.8744740600000001 0.8304669000000000 0.7871750200000001 0.1857235400000000 0.4720212700000000 0.1889761100000000 0.8744740600000001 0.3304669000000000 0.7128249799999999 0.8142764600000000 0.5279787300000001 0.6889761100000000 0.6255259399999999 0.5279787300000001 0.8110238900000000 0.1255259400000000 0.9720212700000000 0.1889761100000000 0.6255259399999999 0.3578883600000000 0.4692730700000000 0.9461979500000000 0.3967612100000000 0.4226253900000000 0.7282646100000000 0.3708169200000000 0.4338397200000000 0.1607178700000000 0.1291830800000000 0.5661602800000001 0.6607178700000000 0.3708169200000000 0.0661602800000000 0.6607178700000000 0.9720212700000000 0.3110238900000000 0.1255259400000000 0.2512288200000000 0.7153092300000000 0.0445850800000000 0.6421116400000000 0.5307269299999999 0.0538020500000000 0.1695331000000000 0.2128249800000000 0.8142764600000000 0.6032387900000000 0.5773746100000000 0.2717353900000000 0.8967612100000000 0.0773746100000000 0.2717353900000000 0.1032387900000000 0.5773746100000000 0.2282646100000000 0.1695331000000000 0.2871750200000000 0.3142764600000000 0.7487711800000000 0.2153092300000000 0.4554149200000000 0.7487711800000000 0.2846907700000000 0.9554149199999999 0.8708169200000000 0.4338397200000000 0.3392821300000000 0.8304669000000000 0.7128249799999999 0.6857235400000000 0.3578883600000000 0.0307269300000000 0.4461979500000000 0.0279787300000000 0.8110238900000000 0.3744740600000000 0.7512288200000000 0.7153092300000000 0.4554149200000000 0.6032387900000000 0.9226253900000000 0.7717353900000000 0.6421116400000000 0.9692730700000000 0.5538020500000000 0.8578883600000000 0.0307269300000000 0.0538020500000000 0.6695331000000000 0.2871750200000000 0.1857235400000000 0.6291830800000000 0.5661602800000001 0.8392821300000000 0.1291830800000000 0.9338397200000000 0.1607178700000000 0.8708169200000000 0.0661602800000000 0.8392821300000000 0.7512288200000000 0.7846907700000000 0.9554149199999999 0.2487711800000000 0.2846907700000000 0.5445850800000001 0.1421116400000000 0.5307269299999999 0.4461979500000000 0.1421116400000000 0.9692730700000000 0.9461979500000000 0.3304669000000000 0.7871750200000001 0.3142764600000000 0.1032387900000000 0.9226253900000000 0.7282646100000000 0.6695331000000000 0.2128249800000000 0.6857235400000000 0.3967612100000000 0.0773746100000000 0.2282646100000000 0.8578883600000000 0.4692730700000000 0.5538020500000000 0.2487711800000000 0.2153092300000000 0.0445850800000000vasp-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 2 2 1 0.000 0.000 0.000