# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3424e436-aa61-440a-bce9-0e2e51cbdd15/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 Er2S3 / I-42d (122) / materials id 684708](https://mdr.nims.go.jp/datasets/909991de-cf8a-4930-94ac-cec2df253d91) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Er 167.26000000 9.00000000 PAW_PBE Er_3 06Sep2000 48S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 336.295700 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 Er S 1.0 8.1129041799999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.1129041799999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 24.3116512399999998 Er S 32 48Direct 0.2415661400000000 0.3638890600000000 0.5391793100000000 0.0000000000000000 0.5000000000000000 0.0840944500000000 0.3827249500000000 0.7500000000000000 0.1250000000000000 0.0000000000000000 0.0000000000000000 0.1659055500000000 0.2584338600000000 0.3638890600000000 0.2108206900000000 0.7415661400000000 0.6361109400000000 0.2108206900000000 0.6172750499999999 0.2500000000000000 0.1250000000000000 0.8638890600000000 0.2415661400000000 0.2891793100000000 0.7500000000000000 0.8827249500000000 0.3750000000000000 0.5000000000000000 0.5000000000000000 0.3340944500000000 0.1361109400000000 0.7584338600000000 0.2891793100000000 0.2500000000000000 0.1172750500000000 0.3750000000000000 0.0000000000000000 0.5000000000000000 0.4159055500000000 0.3638890600000000 0.7584338600000000 0.4608206900000000 0.6361109400000000 0.2415661400000000 0.4608206900000000 0.7584338600000000 0.6361109400000000 0.5391793100000000 0.7415661400000000 0.8638890600000000 0.0391793100000000 0.5000000000000000 0.0000000000000000 0.5840944500000000 0.8827249500000000 0.2500000000000000 0.6250000000000000 0.5000000000000000 0.5000000000000000 0.6659055500000000 0.7584338600000000 0.8638890600000000 0.7108206900000000 0.2415661400000000 0.1361109400000000 0.7108206900000000 0.1172750500000000 0.7500000000000000 0.6250000000000000 0.3638890600000000 0.7415661400000000 0.7891793100000000 0.2500000000000000 0.3827249500000000 0.8750000000000000 0.0000000000000000 0.0000000000000000 0.8340944500000000 0.6361109400000000 0.2584338600000000 0.7891793100000000 0.7500000000000000 0.6172750499999999 0.8750000000000000 0.5000000000000000 0.0000000000000000 0.9159055500000000 0.8638890600000000 0.2584338600000000 0.9608206900000000 0.1361109400000000 0.7415661400000000 0.9608206900000000 0.2584338600000000 0.1361109400000000 0.0391793100000000 0.9309396200000000 0.1776113800000000 0.0662609300000000 0.6819294800000000 0.5716432200000000 0.1050105700000000 0.0690603800000000 0.8223886200000000 0.0662609300000000 0.0690603800000000 0.6776113800000000 0.1837390700000000 0.9309396200000000 0.3223886200000000 0.1837390700000000 0.3180705200000000 0.4283567800000000 0.1050105700000000 0.4210205500000000 0.6744999700000001 0.2334985600000000 0.3180705200000000 0.0716432200000000 0.1449894300000000 0.1744999700000000 0.0789794500000000 0.2665014400000000 0.5789794500000001 0.3255000300000000 0.2334985600000000 0.6819294800000000 0.9283567800000000 0.1449894300000000 0.5716432200000000 0.1819294800000000 0.3550105700000000 0.4283567800000000 0.8180705200000000 0.3550105700000000 0.8255000299999999 0.9210205499999999 0.2665014400000000 0.9283567800000000 0.1819294800000000 0.3949894300000000 0.8223886200000000 0.5690603800000000 0.3162609300000000 0.6776113800000000 0.5690603800000000 0.4337390700000000 0.0716432200000000 0.8180705200000000 0.3949894300000000 0.1776113800000000 0.4309396200000000 0.3162609300000000 0.0789794500000000 0.6744999700000001 0.5165014400000000 0.9210205499999999 0.3255000300000000 0.5165014400000000 0.3223886200000000 0.4309396200000000 0.4337390700000000 0.3255000300000000 0.0789794500000000 0.4834985600000000 0.6744999700000001 0.9210205499999999 0.4834985600000000 0.4309396200000000 0.6776113800000000 0.5662609300000000 0.1819294800000000 0.0716432200000000 0.6050105700000000 0.5690603800000000 0.3223886200000000 0.5662609300000000 0.5690603800000000 0.1776113800000000 0.6837390700000000 0.4309396200000000 0.8223886200000000 0.6837390700000000 0.8180705200000000 0.9283567800000000 0.6050105700000000 0.9210205499999999 0.1744999700000000 0.7334985600000000 0.8180705200000000 0.5716432200000000 0.6449894300000000 0.6744999700000001 0.5789794500000001 0.7665014400000000 0.0789794500000000 0.8255000299999999 0.7334985600000000 0.1819294800000000 0.4283567800000000 0.6449894300000000 0.0716432200000000 0.6819294800000000 0.8550105700000000 0.9283567800000000 0.3180705200000000 0.8550105700000000 0.3255000300000000 0.4210205500000000 0.7665014400000000 0.4283567800000000 0.6819294800000000 0.8949894300000000 0.3223886200000000 0.0690603800000000 0.8162609300000000 0.1776113800000000 0.0690603800000000 0.9337390700000000 0.5716432200000000 0.3180705200000000 0.8949894300000000 0.6776113800000000 0.9309396200000000 0.8162609300000000 0.5789794500000001 0.1744999700000000 0.0165014400000000 0.4210205500000000 0.8255000299999999 0.0165014400000000 0.8223886200000000 0.9309396200000000 0.9337390700000000 0.8255000299999999 0.5789794500000001 0.9834985600000000 0.1744999700000000 0.4210205500000000 0.9834985600000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 336.295700 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