# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb0995b6-b5d6-4eb3-bba1-47e4c7ea0852/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 SiO2 / I2_12_12_1 (24) / materials id 639506](https://mdr.nims.go.jp/datasets/c3c69b66-75eb-4ceb-8879-5635b53d8ee6) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Si O 1.0 8.1730865599999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.2066434200000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.4056867900000007 Si O 24 48Direct 0.3644409600000000 0.8689094900000001 0.0680823500000000 0.3644409600000000 0.1310905100000000 0.4319176500000000 0.6355590400000000 0.3689094900000000 0.4319176500000000 0.6355590400000000 0.6310905099999999 0.0680823500000000 0.9364801300000000 0.0877196600000000 0.0290666300000000 0.9364801300000000 0.9122803400000000 0.4709333700000000 0.0635198700000000 0.5877196600000000 0.4709333700000000 0.0635198700000000 0.4122803400000000 0.0290666300000000 0.0640725200000000 0.0869232800000000 0.3296954800000000 0.0640725200000000 0.9130767200000000 0.1703045200000000 0.9359274800000000 0.5869232799999999 0.1703045200000000 0.9359274800000000 0.4130767200000000 0.3296954800000000 0.8644409600000000 0.3689094900000000 0.5680823500000001 0.8644409600000000 0.6310905099999999 0.9319176500000000 0.1355590400000000 0.8689094900000001 0.9319176500000000 0.1355590400000000 0.1310905100000000 0.5680823500000001 0.4364801300000000 0.5877196600000000 0.5290666300000000 0.4364801300000000 0.4122803400000000 0.9709333700000000 0.5635198699999999 0.0877196600000000 0.9709333700000000 0.5635198699999999 0.9122803400000000 0.5290666300000000 0.5640725200000001 0.5869232799999999 0.8296954800000000 0.5640725200000001 0.4130767200000000 0.6703045200000000 0.4359274800000000 0.0869232800000000 0.6703045200000000 0.4359274800000000 0.9130767200000000 0.8296954800000000 0.2500000000000000 0.7998238799999999 0.0000000000000000 0.7500000000000000 0.7001761200000001 0.0000000000000000 0.4500518600000000 0.0172436900000000 0.0379070700000000 0.4500518600000000 0.9827563100000000 0.4620929300000000 0.5499481399999999 0.5172436899999999 0.4620929300000000 0.5499481399999999 0.4827563100000000 0.0379070700000000 0.2534770400000000 0.9100778300000000 0.1418528600000000 0.2534770400000000 0.0899221700000000 0.3581471400000000 0.7465229600000001 0.4100778300000000 0.3581471400000000 0.7465229600000001 0.5899221700000000 0.1418528600000000 0.5000000000000000 0.7500000000000000 0.0931440300000000 0.5000000000000000 0.2500000000000000 0.4068559700000000 0.9477732000000000 0.9904871600000000 0.1066190400000000 0.9477732000000000 0.0095128400000000 0.3933809600000000 0.0522268000000000 0.4904871600000000 0.3933809600000000 0.0522268000000000 0.5095128400000000 0.1066190400000000 0.7500000000000000 0.0934625100000000 0.0000000000000000 0.2500000000000000 0.4065374900000000 0.0000000000000000 0.0000000000000000 0.2500000000000000 0.0476629100000000 0.0000000000000000 0.7500000000000000 0.4523370900000000 0.0000000000000000 0.2500000000000000 0.3152902700000000 0.0000000000000000 0.7500000000000000 0.1847097300000000 0.0539994100000000 0.0000000000000000 0.2500000000000000 0.9460005900000000 0.5000000000000000 0.2500000000000000 0.7500000000000000 0.2998238800000000 0.5000000000000000 0.2500000000000000 0.2001761200000000 0.5000000000000000 0.9500518600000000 0.5172436899999999 0.5379070699999999 0.9500518600000000 0.4827563100000000 0.9620929300000000 0.0499481400000000 0.0172436900000000 0.9620929300000000 0.0499481400000000 0.9827563100000000 0.5379070699999999 0.7534770399999999 0.4100778300000000 0.6418528600000000 0.7534770399999999 0.5899221700000000 0.8581471400000000 0.2465229600000000 0.9100778300000000 0.8581471400000000 0.2465229600000000 0.0899221700000000 0.6418528600000000 0.0000000000000000 0.2500000000000000 0.5931440299999999 0.0000000000000000 0.7500000000000000 0.9068559700000000 0.4477732000000000 0.4904871600000000 0.6066190400000000 0.4477732000000000 0.5095128400000000 0.8933809600000000 0.5522268000000000 0.9904871600000000 0.8933809600000000 0.5522268000000000 0.0095128400000000 0.6066190400000000 0.2500000000000000 0.5934625099999999 0.5000000000000000 0.7500000000000000 0.9065374900000001 0.5000000000000000 0.5000000000000000 0.7500000000000000 0.5476629100000000 0.5000000000000000 0.2500000000000000 0.9523370900000000 0.5000000000000000 0.7500000000000000 0.8152902700000000 0.5000000000000000 0.2500000000000000 0.6847097300000000 0.5539994100000001 0.5000000000000000 0.7500000000000000 0.4460005900000000 0.0000000000000000 0.7500000000000000vasp-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