# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2fb7056f-cf67-432b-9d48-1f2d41e85229/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 WBr2 / Cmce (64) / materials id 29498](https://mdr.nims.go.jp/datasets/86d67040-5209-422c-9c57-511a5e1e69c2) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 96Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 48W 183.85000000 14.00000000 PAW_PBE W_sv 04Sep2015 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 289.974100 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 Br W 1.0 15.1771873799999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.8063478899999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.8073397700000005 Br W 48 24Direct 0.0000000000000000 0.3505787900000000 0.1494532700000000 0.0000000000000000 0.1494212100000000 0.6494532700000000 0.0000000000000000 0.8505787900000000 0.3505467300000000 0.0000000000000000 0.6494212100000001 0.8505467300000000 0.2907613400000000 0.5000000000000000 0.5000000000000000 0.2092386600000000 0.5000000000000000 0.0000000000000000 0.7092386600000000 0.5000000000000000 0.5000000000000000 0.7907613400000000 0.5000000000000000 0.0000000000000000 0.8788053300000001 0.7903794600000000 0.0731568400000000 0.1211946700000000 0.7096205400000000 0.5731568400000000 0.1211946700000000 0.2903794600000000 0.4268431600000000 0.8788053300000001 0.2096205400000000 0.9268431600000000 0.6210921899999999 0.4267391700000000 0.7903426800000000 0.8789078100000000 0.5732608299999999 0.2903426800000000 0.8789078100000000 0.4267391700000000 0.7096573200000000 0.6210921899999999 0.5732608299999999 0.2096573200000000 0.3789078100000000 0.5732608299999999 0.2096573200000000 0.1210921900000000 0.4267391700000000 0.7096573200000000 0.1210921900000000 0.5732608299999999 0.2903426800000000 0.3789078100000000 0.4267391700000000 0.7903426800000000 0.1211946700000000 0.7903794600000000 0.0731568400000000 0.8788053300000001 0.7096205400000000 0.5731568400000000 0.8788053300000001 0.2903794600000000 0.4268431600000000 0.1211946700000000 0.2096205400000000 0.9268431600000000 0.5000000000000000 0.8505787900000000 0.1494532700000000 0.5000000000000000 0.6494212100000001 0.6494532700000000 0.5000000000000000 0.3505787900000000 0.3505467300000000 0.5000000000000000 0.1494212100000000 0.8505467300000000 0.7907613400000000 0.0000000000000000 0.5000000000000000 0.7092386600000000 0.0000000000000000 0.0000000000000000 0.2092386600000000 0.0000000000000000 0.5000000000000000 0.2907613400000000 0.0000000000000000 0.0000000000000000 0.3788053300000000 0.2903794600000000 0.0731568400000000 0.6211946699999999 0.2096205400000000 0.5731568400000000 0.6211946699999999 0.7903794600000000 0.4268431600000000 0.3788053300000000 0.7096205400000000 0.9268431600000000 0.1210921900000000 0.9267391700000001 0.7903426800000000 0.3789078100000000 0.0732608300000000 0.2903426800000000 0.3789078100000000 0.9267391700000001 0.7096573200000000 0.1210921900000000 0.0732608300000000 0.2096573200000000 0.8789078100000000 0.0732608300000000 0.2096573200000000 0.6210921899999999 0.9267391700000001 0.7096573200000000 0.6210921899999999 0.0732608300000000 0.2903426800000000 0.8789078100000000 0.9267391700000001 0.7903426800000000 0.6211946699999999 0.2903794600000000 0.0731568400000000 0.3788053300000000 0.2096205400000000 0.5731568400000000 0.3788053300000000 0.7903794600000000 0.4268431600000000 0.6211946699999999 0.7096205400000000 0.9268431600000000 0.0000000000000000 0.9314647300000000 0.1416351300000000 0.0000000000000000 0.5685352699999999 0.6416351300000001 0.0000000000000000 0.4314647300000000 0.3583648700000000 0.0000000000000000 0.0685352700000000 0.8583648699999999 0.0000000000000000 0.1416878600000000 0.0684731000000000 0.0000000000000000 0.3583121400000000 0.5684731000000001 0.0000000000000000 0.6416878600000000 0.4315269000000000 0.0000000000000000 0.8583121400000000 0.9315269000000000 0.1226846000000000 0.5000000000000000 0.5000000000000000 0.3773154000000000 0.5000000000000000 0.0000000000000000 0.8773154000000000 0.5000000000000000 0.5000000000000000 0.6226845999999999 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.4314647300000000 0.1416351300000000 0.5000000000000000 0.0685352700000000 0.6416351300000001 0.5000000000000000 0.9314647300000000 0.3583648700000000 0.5000000000000000 0.5685352699999999 0.8583648699999999 0.5000000000000000 0.6416878600000000 0.0684731000000000 0.5000000000000000 0.8583121400000000 0.5684731000000001 0.5000000000000000 0.1416878600000000 0.4315269000000000 0.5000000000000000 0.3583121400000000 0.9315269000000000 0.6226845999999999 0.0000000000000000 0.5000000000000000 0.8773154000000000 0.0000000000000000 0.0000000000000000 0.3773154000000000 0.0000000000000000 0.5000000000000000 0.1226846000000000 0.0000000000000000 0.0000000000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 289.974100 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 1 2 2 0.000 0.000 0.000