# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f1f98e4-789c-4dcc-aeed-d8336cba273f/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 Mg(BC)2 / Cmce (64) / materials id 3582](https://mdr.nims.go.jp/datasets/e7f37547-f72d-4bfb-bc65-910d24d4f1e3) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 32C 12.01100000 4.00000000 PAW_PBE C 08Apr2002 16Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 525.107700 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 B C Mg 1.0 10.8896394700000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.4372269400000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.3888610899999998 B C Mg 32 32 16Direct 0.8722903000000000 0.3410117100000000 0.2451453800000000 0.8722903000000000 0.6589882899999999 0.7548546200000000 0.1277097000000000 0.8410117100000000 0.2548546200000000 0.1277097000000000 0.1589882900000000 0.7451453800000001 0.1277097000000000 0.3410117100000000 0.2451453800000000 0.8722903000000000 0.1589882900000000 0.7451453800000001 0.8722903000000000 0.8410117100000000 0.2548546200000000 0.1277097000000000 0.6589882899999999 0.7548546200000000 0.7500000000000000 0.4055555200000000 0.7500000000000000 0.7500000000000000 0.5944444799999999 0.2500000000000000 0.2500000000000000 0.5944444799999999 0.2500000000000000 0.2500000000000000 0.4055555200000000 0.7500000000000000 0.0000000000000000 0.4114549400000000 0.7234103000000001 0.0000000000000000 0.0885450600000000 0.2234103000000000 0.0000000000000000 0.9114549400000000 0.7765896999999999 0.0000000000000000 0.5885450600000000 0.2765897000000000 0.3722903000000000 0.8410117100000000 0.2451453800000000 0.3722903000000000 0.1589882900000000 0.7548546200000000 0.6277097000000000 0.3410117100000000 0.2548546200000000 0.6277097000000000 0.6589882899999999 0.7451453800000001 0.6277097000000000 0.8410117100000000 0.2451453800000000 0.3722903000000000 0.6589882899999999 0.7451453800000001 0.3722903000000000 0.3410117100000000 0.2548546200000000 0.6277097000000000 0.1589882900000000 0.7548546200000000 0.2500000000000000 0.9055555200000001 0.7500000000000000 0.2500000000000000 0.0944444800000000 0.2500000000000000 0.7500000000000000 0.0944444800000000 0.2500000000000000 0.7500000000000000 0.9055555200000001 0.7500000000000000 0.5000000000000000 0.9114549400000000 0.7234103000000001 0.5000000000000000 0.5885450600000000 0.2234103000000000 0.5000000000000000 0.4114549400000000 0.7765896999999999 0.5000000000000000 0.0885450600000000 0.2765897000000000 0.1245316500000000 0.8251259100000000 0.7761766900000000 0.8754683500000000 0.6748740900000000 0.2761766900000000 0.8754683500000000 0.3251259100000000 0.7238233100000000 0.1245316500000000 0.1748740900000000 0.2238233100000000 0.8754683500000000 0.8251259100000000 0.7761766900000000 0.8754683500000000 0.1748740900000000 0.2238233100000000 0.1245316500000000 0.3251259100000000 0.7238233100000000 0.1245316500000000 0.6748740900000000 0.2761766900000000 0.7500000000000000 0.5730421400000000 0.7500000000000000 0.7500000000000000 0.4269578600000000 0.2500000000000000 0.2500000000000000 0.4269578600000000 0.2500000000000000 0.2500000000000000 0.5730421400000000 0.7500000000000000 0.0000000000000000 0.0792218500000000 0.7701235700000000 0.0000000000000000 0.4207781500000000 0.2701235700000000 0.0000000000000000 0.5792218499999999 0.7298764300000000 0.0000000000000000 0.9207781500000000 0.2298764300000000 0.6245316500000000 0.3251259100000000 0.7761766900000000 0.3754683500000000 0.1748740900000000 0.2761766900000000 0.3754683500000000 0.8251259100000000 0.7238233100000000 0.6245316500000000 0.6748740900000000 0.2238233100000000 0.3754683500000000 0.3251259100000000 0.7761766900000000 0.3754683500000000 0.6748740900000000 0.2238233100000000 0.6245316500000000 0.8251259100000000 0.7238233100000000 0.6245316500000000 0.1748740900000000 0.2761766900000000 0.2500000000000000 0.0730421400000000 0.7500000000000000 0.2500000000000000 0.9269578600000000 0.2500000000000000 0.7500000000000000 0.9269578600000000 0.2500000000000000 0.7500000000000000 0.0730421400000000 0.7500000000000000 0.5000000000000000 0.5792218499999999 0.7701235700000000 0.5000000000000000 0.9207781500000000 0.2701235700000000 0.5000000000000000 0.0792218500000000 0.7298764300000000 0.5000000000000000 0.4207781500000000 0.2298764300000000 0.0000000000000000 0.2792998100000000 0.9893242300000000 0.0000000000000000 0.2207001900000000 0.4893242300000000 0.0000000000000000 0.7792998100000000 0.5106757700000000 0.0000000000000000 0.7207001900000001 0.0106757700000000 0.1517933600000000 0.5000000000000000 0.5000000000000000 0.3482066400000000 0.5000000000000000 0.0000000000000000 0.8482066400000000 0.5000000000000000 0.5000000000000000 0.6517933600000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.7792998100000000 0.9893242300000000 0.5000000000000000 0.7207001900000001 0.4893242300000000 0.5000000000000000 0.2792998100000000 0.5106757700000000 0.5000000000000000 0.2207001900000000 0.0106757700000000 0.6517933600000000 0.0000000000000000 0.5000000000000000 0.8482066400000000 0.0000000000000000 0.0000000000000000 0.3482066400000000 0.0000000000000000 0.5000000000000000 0.1517933600000000 0.0000000000000000 0.0000000000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 525.107700 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 3 0.000 0.000 0.000