# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/01d1f2e0-23ed-46a3-a162-16b6aa559d69/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 Sm2Se3 / I-42d (122) / materials id 32594](https://mdr.nims.go.jp/datasets/0d39a3db-4c44-4a37-96eb-73f3eb231749) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 32Sm 150.36000000 11.00000000 PAW_PBE Sm_3 07Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 275.021500 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 Se Sm 1.0 8.6896978800000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.6896978800000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 26.0873026699999997 Se Sm 48 32Direct 0.5738999499999999 0.3263204100000000 0.5672536800000000 0.8212772600000000 0.9260869000000000 0.6030647400000000 0.4261000500000000 0.6736795900000000 0.5672536800000000 0.4261000500000000 0.8263204100000000 0.6827463200000000 0.5738999499999999 0.1736795900000000 0.6827463200000000 0.8212772600000000 0.5739131000000000 0.6469352600000000 0.1787227400000000 0.0739131000000000 0.6030647400000000 0.0799220300000000 0.8260830100000001 0.7344608500000001 0.1787227400000000 0.4260869000000000 0.6469352600000000 0.3260830100000000 0.4200779700000000 0.7655391499999999 0.9200779700000000 0.1739169900000000 0.7344608500000001 0.9260869000000000 0.3212772600000000 0.8530647400000000 0.0739131000000000 0.6787227400000000 0.8530647400000000 0.3263204100000000 0.0738999500000000 0.8172536800000000 0.6739169899999999 0.5799220300000000 0.7655391499999999 0.5739131000000000 0.3212772600000000 0.8969352600000000 0.6736795900000000 0.9261000500000000 0.8172536800000000 0.8263204100000000 0.9261000500000000 0.9327463200000000 0.4260869000000000 0.6787227400000000 0.8969352600000000 0.4200779700000000 0.8260830100000001 0.0155391500000000 0.5799220300000000 0.1739169900000000 0.0155391500000000 0.8260830100000001 0.5799220300000000 0.9844608500000001 0.1736795900000000 0.0738999500000000 0.9327463200000000 0.1739169900000000 0.4200779700000000 0.9844608500000001 0.0738999500000000 0.8263204100000000 0.0672536800000000 0.3212772600000000 0.4260869000000000 0.1030647400000000 0.9261000500000000 0.1736795900000000 0.0672536800000000 0.9261000500000000 0.3263204100000000 0.1827463200000000 0.0738999500000000 0.6736795900000000 0.1827463200000000 0.3212772600000000 0.0739131000000000 0.1469352600000000 0.6787227400000000 0.5739131000000000 0.1030647400000000 0.5799220300000000 0.3260830100000000 0.2344608500000000 0.6787227400000000 0.9260869000000000 0.1469352600000000 0.8260830100000001 0.9200779700000000 0.2655391500000000 0.4200779700000000 0.6739169899999999 0.2344608500000000 0.4260869000000000 0.8212772600000000 0.3530647400000000 0.5739131000000000 0.1787227400000000 0.3530647400000000 0.8263204100000000 0.5738999499999999 0.3172536800000000 0.1739169900000000 0.0799220300000000 0.2655391500000000 0.0739131000000000 0.8212772600000000 0.3969352600000000 0.1736795900000000 0.4261000500000000 0.3172536800000000 0.3263204100000000 0.4261000500000000 0.4327463200000000 0.9260869000000000 0.1787227400000000 0.3969352600000000 0.9200779700000000 0.3260830100000000 0.5155391499999999 0.0799220300000000 0.6739169899999999 0.5155391499999999 0.3260830100000000 0.0799220300000000 0.4844608500000000 0.6736795900000000 0.5738999499999999 0.4327463200000000 0.6739169899999999 0.9200779700000000 0.4844608500000000 0.2567734100000000 0.1321401200000000 0.0400527600000000 0.7432265900000000 0.8678598800000000 0.0400527600000000 0.5000000000000000 0.0000000000000000 0.5830988600000000 0.1181273500000000 0.7500000000000000 0.6250000000000000 0.2432265900000000 0.1321401200000000 0.7099472400000000 0.5000000000000000 0.5000000000000000 0.6669011400000000 0.7567734100000000 0.8678598800000000 0.7099472400000000 0.8818726500000000 0.2500000000000000 0.6250000000000000 0.6321401200000001 0.2567734100000000 0.7900527600000000 0.0000000000000000 0.0000000000000000 0.8330988600000000 0.7500000000000000 0.6181273500000000 0.8750000000000000 0.2500000000000000 0.3818726500000000 0.8750000000000000 0.3678598800000000 0.7432265900000000 0.7900527600000000 0.5000000000000000 0.0000000000000000 0.9169011400000000 0.1321401200000000 0.7432265900000000 0.9599472400000000 0.8678598800000000 0.2567734100000000 0.9599472400000000 0.7567734100000000 0.6321401200000001 0.5400527600000000 0.2432265900000000 0.3678598800000000 0.5400527600000000 0.0000000000000000 0.5000000000000000 0.0830988600000000 0.6181273500000000 0.2500000000000000 0.1250000000000000 0.7432265900000000 0.6321401200000001 0.2099472400000000 0.0000000000000000 0.0000000000000000 0.1669011400000000 0.2567734100000000 0.3678598800000000 0.2099472400000000 0.3818726500000000 0.7500000000000000 0.1250000000000000 0.1321401200000000 0.7567734100000000 0.2900527600000000 0.5000000000000000 0.5000000000000000 0.3330988600000000 0.2500000000000000 0.1181273500000000 0.3750000000000000 0.7500000000000000 0.8818726500000000 0.3750000000000000 0.8678598800000000 0.2432265900000000 0.2900527600000000 0.0000000000000000 0.5000000000000000 0.4169011400000000 0.6321401200000001 0.2432265900000000 0.4599472400000000 0.3678598800000000 0.7567734100000000 0.4599472400000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 275.021500 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