# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/37776818-c982-4ca4-8f8f-b3e04fa4f3b8/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 MgH12SeO9 / R3 (146) / materials id 504894](https://mdr.nims.go.jp/datasets/22b165a0-9b1b-4aec-9046-20964782cf30) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 3Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 3Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 27O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 36H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 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 Mg Se O H 1.0 8.8775515499999997 0.0000000400000000 0.0000000000000000 -4.4387758000000002 7.6881851499999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5533769399999997 Mg Se O H 3 3 27 36Direct 0.0000000000000000 0.0000000000000000 0.0011334000000000 0.6666666700000000 0.3333333300000000 0.3344667400000000 0.3333333300000000 0.6666666700000000 0.6678000700000000 0.0000000000000000 0.0000000000000000 0.4565643200000000 0.6666666700000000 0.3333333300000000 0.7898976500000000 0.3333333300000000 0.6666666700000000 0.1232309800000000 0.9494275100000000 0.8079927900000000 0.5511308400000000 0.8585652800000000 0.0505724900000000 0.5511308400000000 0.1920072100000000 0.1414347200000000 0.5511308400000000 0.6590528099999999 0.5210614700000000 0.4696474600000000 0.8620086600000000 0.3409471900000000 0.4696474600000000 0.4789385300000000 0.1379913400000000 0.4696474600000000 0.3418919300000000 0.4820212100000000 0.5150490400000001 0.1401292600000000 0.6581080699999999 0.5150490400000001 0.5179787900000000 0.8598707400000000 0.5150490400000001 0.6160941700000000 0.1413261300000000 0.8844641700000000 0.5252319500000000 0.3839058300000000 0.8844641700000000 0.8586738700000001 0.4747680500000000 0.8844641700000000 0.3257194800000000 0.8543948100000001 0.8029807900000000 0.5286753300000000 0.6742805199999999 0.8029807900000000 0.1456051900000000 0.4713246700000000 0.8029807900000000 0.0085586000000000 0.8153545400000000 0.8483823699999999 0.8067959300000000 0.9914414000000000 0.8483823699999999 0.1846454600000000 0.1932040700000000 0.8483823699999999 0.2827608400000000 0.4746594600000000 0.2177975100000000 0.1918986200000000 0.7172391600000000 0.2177975100000000 0.5253405400000000 0.8081013800000000 0.2177975100000000 0.9923861500000000 0.1877281400000000 0.1363141200000000 0.1953419900000000 0.0076138500000000 0.1363141200000000 0.8122718600000001 0.8046580100000000 0.1363141200000000 0.6752252599999999 0.1486878800000000 0.1817157000000000 0.4734625900000000 0.3247747400000000 0.1817157000000000 0.8513121200000000 0.5265374100000000 0.1817157000000000 0.5488617600000000 0.5210539599999999 0.4953081000000000 0.9721922200000001 0.4511382400000000 0.4953081000000000 0.4789460400000000 0.0278077800000000 0.4953081000000000 0.7625248600000000 0.6355885100000001 0.4995999500000000 0.8730636400000000 0.2374751400000000 0.4995999500000000 0.3644114900000000 0.1269363600000000 0.4995999500000000 0.9831214000000000 0.8230484300000001 0.7328281100000000 0.8399270300000000 0.0168786000000000 0.7328281100000000 0.1769515700000000 0.1600729700000000 0.7328281100000000 0.2752155900000000 0.3522117800000000 0.5354705900000001 0.0769961800000000 0.7247844100000000 0.5354705900000001 0.6477882200000000 0.9230038200000000 0.5354705900000001 0.2155284300000000 0.8543873000000000 0.8286414300000000 0.6388588900000001 0.7844715700000000 0.8286414300000000 0.1456127000000000 0.3611411100000000 0.8286414300000000 0.4291915300000000 0.9689218500000000 0.8329332800000000 0.5397303099999999 0.5708084700000000 0.8329332800000000 0.0310781500000000 0.4602696900000000 0.8329332800000000 0.6497880700000001 0.1563817600000000 0.0661614500000000 0.5065936900000000 0.3502119300000000 0.0661614500000000 0.8436182400000000 0.4934063100000000 0.0661614500000000 0.9418822500000000 0.6855451100000001 0.8688039200000000 0.7436628500000000 0.0581177500000000 0.8688039200000000 0.3144548900000000 0.2563371500000000 0.8688039200000000 0.8821951000000000 0.1877206300000000 0.1619747600000000 0.3055255500000000 0.1178049000000000 0.1619747600000000 0.8122793699999999 0.6944744500000000 0.1619747600000000 0.0958581900000000 0.3022551800000000 0.1662666100000000 0.2063969700000000 0.9041418100000000 0.1662666100000000 0.6977448200000000 0.7936030300000000 0.1662666100000000 0.3164547300000000 0.4897150900000000 0.3994947800000000 0.1732603600000000 0.6835452700000000 0.3994947800000000 0.5102849100000000 0.8267396400000000 0.3994947800000000 0.6085489200000000 0.0188784500000000 0.2021372600000000 0.4103295200000000 0.3914510800000000 0.2021372600000000 0.9811215500000000 0.5896704800000000 0.2021372600000000vasp-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 3 3 2 0.000 0.000 0.000