# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9062f531-be77-4cf2-b7a4-989556673eed/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 Cd(NO3)2 / Pca2_1 (29) / materials id 27198](https://mdr.nims.go.jp/datasets/14826eaf-cdfb-42c4-bb6e-b07c6db9a8d2) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32N 14.00100000 5.00000000 PAW_PBE N 08Apr2002 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 16Cd 112.41100000 12.00000000 PAW_PBE Cd 06Sep2000 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 N O Cd 1.0 7.5860744100000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.5307742199999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.5825381500000004 N O Cd 16 48 8Direct 0.3385907600000000 0.2937463800000000 0.6275984299999999 0.6749734400000000 0.9533552500000000 0.9230145400000000 0.3250265600000000 0.0466447500000000 0.4230145400000000 0.8250265600000000 0.9533552500000000 0.4230145400000000 0.1749734400000000 0.0466447500000000 0.9230145400000000 0.3606417900000000 0.7860313700000000 0.5926036299999999 0.6393582099999999 0.2139686300000000 0.0926036300000000 0.1393582100000000 0.7860313700000000 0.0926036300000000 0.8606417900000000 0.2139686300000000 0.5926036299999999 0.6614092400000000 0.7062536200000000 0.1275984300000000 0.1614092400000000 0.2937463800000000 0.1275984300000000 0.8385907600000000 0.7062536200000000 0.6275984299999999 0.6694384300000000 0.4478695600000000 0.9363310400000000 0.3305615700000000 0.5521304400000000 0.4363310400000000 0.8305615700000000 0.4478695600000000 0.4363310400000000 0.1694384300000000 0.5521304400000000 0.9363310400000000 0.6601851300000000 0.2585351000000000 0.2292915500000000 0.6797528600000000 0.6341079400000000 0.0531484200000000 0.1797528600000000 0.3658920600000000 0.0531484200000000 0.8202471400000000 0.6341079400000000 0.5531484200000000 0.4641549300000000 0.2451306800000000 0.5844403600000000 0.5358450699999999 0.7548693200000001 0.0844403600000000 0.0358450700000000 0.2451306800000000 0.0844403600000000 0.9641549300000000 0.7548693200000001 0.5844403600000000 0.7302320300000000 0.7290222700000000 0.7445830300000000 0.2697679700000000 0.2709777300000000 0.2445830300000000 0.7697679700000000 0.7290222700000000 0.2445830300000000 0.2302320300000000 0.2709777300000000 0.7445830300000000 0.1953935400000000 0.5021850900000000 0.8077925600000000 0.8046064600000000 0.4978149100000000 0.3077925600000000 0.3046064600000000 0.5021850900000000 0.3077925600000000 0.6953935400000000 0.4978149100000000 0.8077925600000000 0.2814623200000000 0.6092322200000000 0.9729927800000000 0.7185376800000001 0.3907677800000000 0.4729927800000000 0.2185376800000000 0.6092322200000000 0.4729927800000000 0.7814623199999999 0.3907677800000000 0.9729927800000000 0.0311433800000000 0.5448226900000002 0.0273092400000000 0.9688566199999999 0.4551773100000000 0.5273092400000000 0.4688566200000000 0.5448226900000002 0.5273092400000000 0.5311433800000001 0.4551773100000000 0.0273092400000000 0.7836302400000000 0.8932395200000000 0.9494834500000000 0.0415705800000000 0.0386841000000000 0.0199290000000000 0.9584294200000000 0.9613159000000000 0.5199290000000000 0.4584294200000000 0.0386841000000000 0.5199290000000000 0.8398148700000000 0.2585351000000000 0.7292915500000000 0.1601851300000000 0.7414649000000000 0.2292915500000000 0.3202471400000000 0.3658920600000000 0.5531484200000000 0.3398148700000000 0.7414649000000000 0.7292915500000000 0.7736224100000000 0.1451153000000000 0.5729086700000000 0.2263775900000000 0.8548846999999999 0.0729086700000000 0.7263775900000000 0.1451153000000000 0.0729086700000000 0.2736224100000000 0.8548846999999999 0.5729086700000000 0.9676227400000000 0.2365788100000000 0.4741476900000000 0.0323772600000000 0.7634211900000000 0.9741476900000000 0.7007372500000000 0.0056647100000000 0.7982900600000000 0.4676227400000000 0.7634211900000000 0.4741476900000000 0.5415705800000000 0.9613159000000000 0.0199290000000000 0.2836302400000000 0.1067604800000000 0.9494834500000000 0.7163697600000001 0.8932395200000000 0.4494834500000000 0.2163697600000000 0.1067604800000000 0.4494834500000000 0.2007372500000000 0.9943352900000000 0.7982900600000000 0.7992627500000000 0.0056647100000000 0.2982900600000000 0.2992627500000000 0.9943352900000000 0.2982900600000000 0.5323772600000001 0.2365788100000000 0.9741476900000000 0.9824090100000000 0.6212063100000000 0.2835226400000000 0.0175909900000000 0.3787936900000000 0.7835226399999999 0.5175909900000000 0.6212063100000000 0.7835226399999999 0.4824090100000000 0.3787936900000000 0.2835226400000000 0.4767216000000000 0.8746113400000000 0.2640128800000000 0.5232783999999999 0.1253886600000000 0.7640128800000000 0.0232784000000000 0.8746113400000000 0.7640128800000000 0.9767216000000000 0.1253886600000000 0.2640128800000000vasp-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 1 3 0.000 0.000 0.000