# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c84ab9b-69af-4761-8951-329465d15125/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 K4Ru(NO2)6 / R-3 (148) / materials id 557385](https://mdr.nims.go.jp/datasets/543c979c-74d9-4a0c-9423-4d5d6085cb27) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 3Ru 101.07000000 14.00000000 PAW_PBE Ru_pv 28Jan2005 18N 14.00100000 5.00000000 PAW_PBE N 08Apr2002 36O 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 K Ru N O 1.0 7.4369660900000003 0.0000000000000000 0.0000000000000000 -3.7184830400000002 6.4406015900000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.3570172599999992 K Ru N O 12 3 18 36Direct 0.3333333300000000 0.6666666700000000 0.2869375100000000 0.3333333300000000 0.6666666700000000 0.0463958300000000 0.0000000000000000 0.0000000000000000 0.1915128600000000 0.6666666700000000 0.3333333300000000 0.1418204700000000 0.0000000000000000 0.0000000000000000 0.6202708400000000 0.0000000000000000 0.0000000000000000 0.3797291600000000 0.6666666700000000 0.3333333300000000 0.5248461900000000 0.3333333300000000 0.6666666700000000 0.4751538100000000 0.6666666700000000 0.3333333300000000 0.9536041700000000 0.6666666700000000 0.3333333300000000 0.7130624900000000 0.3333333300000000 0.6666666700000000 0.8581795300000000 0.0000000000000000 0.0000000000000000 0.8084871400000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.6666666700000000 0.3333333300000000 0.3333333300000000 0.3333333300000000 0.6666666700000000 0.6666666700000000 0.8774474400000000 0.7460127300000000 0.0539068900000000 0.8685653000000000 0.1225525600000000 0.0539068900000000 0.4126794000000000 0.2018986300000000 0.2794264400000000 0.2539872700000000 0.1314347000000000 0.0539068900000000 0.7981013700000000 0.2107807800000000 0.2794264400000000 0.7892192200000000 0.5873206000000000 0.2794264400000000 0.5441141100000000 0.0793460700000000 0.3872402300000000 0.5352319700000000 0.4558858900000000 0.3872402300000000 0.0793460700000000 0.5352319700000000 0.6127597700000000 0.9206539300000000 0.4647680300000000 0.3872402300000000 0.4647680300000000 0.5441141100000000 0.6127597700000000 0.4558858900000000 0.9206539300000000 0.6127597700000000 0.2107807800000000 0.4126794000000000 0.7205735600000001 0.2018986300000000 0.7892192200000000 0.7205735600000001 0.7460127300000000 0.8685653000000000 0.9460931100000000 0.5873206000000000 0.7981013700000000 0.7205735600000001 0.1314347000000000 0.8774474400000000 0.9460931100000000 0.1225525600000000 0.2539872700000000 0.9460931100000000 0.2695182400000000 0.2483879000000000 0.0969154100000000 0.7516121000000000 0.0211303300000000 0.0969154100000000 0.6877970000000000 0.6028515800000001 0.2364179200000000 0.2674133100000000 0.2405954000000000 0.2866999700000000 0.9072620600000000 0.3065154100000000 0.0466333600000000 0.3971484200000000 0.0849454300000000 0.2364179200000000 0.3992533600000000 0.0927379400000000 0.0466333600000000 0.6934845900000000 0.6007466400000000 0.0466333600000000 0.9788696700000000 0.7304817600000000 0.0969154100000000 0.9731820799999999 0.7325866900000000 0.2866999700000000 0.7594046000000000 0.0268179200000000 0.2866999700000000 0.9150545700000000 0.3122030000000000 0.2364179200000000 0.9361849100000000 0.5817212400000000 0.4302487500000000 0.4182787600000000 0.3544636700000000 0.4302487500000000 0.3544636700000000 0.9361849100000000 0.5697512499999999 0.9340799800000000 0.5739287300000000 0.6200333000000000 0.5739287300000000 0.6398487400000000 0.3799667000000000 0.0638150900000000 0.4182787600000000 0.5697512499999999 0.0659200200000000 0.4260712700000000 0.3799667000000000 0.3601512600000000 0.9340799800000000 0.3799667000000000 0.6455363300000000 0.0638150900000000 0.4302487500000000 0.6398487400000000 0.0659200200000000 0.6200333000000000 0.4260712700000000 0.3601512600000000 0.6200333000000000 0.5817212400000000 0.6455363300000000 0.5697512499999999 0.6028515800000001 0.9150545700000000 0.7635820799999999 0.0849454300000000 0.6877970000000000 0.7635820799999999 0.0211303300000000 0.2695182400000000 0.9030845900000000 0.6007466400000000 0.9072620600000000 0.9533666400000000 0.2405954000000000 0.9731820799999999 0.7133000300000000 0.7304817600000000 0.7516121000000000 0.9030845900000000 0.7325866900000000 0.7594046000000000 0.7133000300000000 0.0268179200000000 0.2674133100000000 0.7133000300000000 0.3122030000000000 0.3971484200000000 0.7635820799999999 0.3065154100000000 0.3992533600000000 0.9533666400000000 0.0927379400000000 0.6934845900000000 0.9533666400000000 0.2483879000000000 0.9788696700000000 0.9030845900000000vasp-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 3 3 1 0.000 0.000 0.000