# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d38ef136-be5a-438f-aa65-1bfd291bb79e/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 Ba8In8O19 / Cm (8) / materials id 757574](https://mdr.nims.go.jp/datasets/f2b061a0-62a8-4ab6-bf31-844ecf8fdd4f) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 32In 114.82000000 13.00000000 PAW_PBE In_d 06Sep2000 76O 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 Ba In O 1.0 8.6213887899999992 0.0000000000000000 0.0078033400000000 0.0000000000000000 16.5665331999999985 0.0000000000000000 -0.2857907500000000 0.0000000000000000 8.4916964299999993 Ba In O 16 16 38Direct 0.4839083400000000 0.6449880299999999 0.7542479900000000 0.5069650800000001 0.6375557500000000 0.2402251100000000 0.0068730900000000 0.3598047900000000 0.7378507100000000 0.0068730900000000 0.6401952100000000 0.7378507100000000 0.9873489000000000 0.3608442700000000 0.2530243400000000 0.4839083400000000 0.3550119700000000 0.7542479900000000 0.9873489000000000 0.6391557299999999 0.2530243400000000 0.5069650800000001 0.3624442500000000 0.2402251100000000 0.9839083400000000 0.1449880300000000 0.7542479900000000 0.0069650800000000 0.1375557500000000 0.2402251100000000 0.5068730900000000 0.8598047900000000 0.7378507100000000 0.5068730900000000 0.1401952100000000 0.7378507100000000 0.4873489000000000 0.8608442700000000 0.2530243400000000 0.9839083400000000 0.8550119700000001 0.7542479900000000 0.4873489000000000 0.1391557300000000 0.2530243400000000 0.0069650800000000 0.8624442500000000 0.2402251100000000 0.7481122900000000 0.7478794000000000 0.9989160600000000 0.7565979200000000 0.5000000000000000 0.9106742700000000 0.7042061900000001 0.5000000000000000 0.5560012000000000 0.7489138500000000 0.7476657500000000 0.4970592800000000 0.7481122900000000 0.2521206000000000 0.9989160600000000 0.7489138500000000 0.2523342500000000 0.4970592800000000 0.2674548300000000 0.5000000000000000 0.4592735200000000 0.2047262500000000 0.5000000000000000 0.0157850800000000 0.2481122900000000 0.2478794000000000 0.9989160600000000 0.2565979200000000 0.0000000000000000 0.9106742700000000 0.2042061900000000 0.0000000000000000 0.5560012000000000 0.2489138500000000 0.2476657500000000 0.4970592800000000 0.2481122900000000 0.7521206000000000 0.9989160600000000 0.2489138500000000 0.7523342500000000 0.4970592800000000 0.7674548300000000 0.0000000000000000 0.4592735200000000 0.7047262500000000 0.0000000000000000 0.0157850800000000 0.7456931400000000 0.7421630500000000 0.7484141900000000 0.4991485200000000 0.7412223300000000 0.4932459300000000 0.7456931400000000 0.2578369500000000 0.7484141900000000 0.9984750600000000 0.2595518800000000 0.9930410600000000 0.9984750600000000 0.7404481199999999 0.9930410600000000 0.9991483500000000 0.5000000000000000 0.8815425400000000 0.2926702800000000 0.3868829900000000 0.9821704200000000 0.2926702800000000 0.6131170100000001 0.9821704200000000 0.7880492299999999 0.6118790500000000 0.4826450300000000 0.7880492299999999 0.3881209500000000 0.4826450300000000 0.7240478000000000 0.3898121200000000 0.0240135900000000 0.7240478000000000 0.6101878800000000 0.0240135900000000 0.2328110500000000 0.6142950300000001 0.5407679000000001 0.2328110500000000 0.3857049700000000 0.5407679000000001 0.1366004900000000 0.5000000000000000 0.2486476400000000 0.2436180800000000 0.2572470200000000 0.2476704300000000 0.2436180800000000 0.7427529800000000 0.2476704300000000 0.4991485200000000 0.2587776700000000 0.4932459300000000 0.5020185900000000 0.5000000000000000 0.4082236300000000 0.2456931400000000 0.2421630500000000 0.7484141900000000 0.9991485200000000 0.2412223300000000 0.4932459300000000 0.2456931400000000 0.7578369500000000 0.7484141900000000 0.4984750600000000 0.7595518800000001 0.9930410600000000 0.4984750600000000 0.2404481200000000 0.9930410600000000 0.4991483500000000 0.0000000000000000 0.8815425400000000 0.7926702800000001 0.8868829900000000 0.9821704200000000 0.7926702800000001 0.1131170100000000 0.9821704200000000 0.2880492300000000 0.1118790500000000 0.4826450300000000 0.2880492300000000 0.8881209500000000 0.4826450300000000 0.2240478000000000 0.8898121200000000 0.0240135900000000 0.2240478000000000 0.1101878800000000 0.0240135900000000 0.7328110500000000 0.1142950300000000 0.5407679000000001 0.7328110500000000 0.8857049700000000 0.5407679000000001 0.6366004900000000 0.0000000000000000 0.2486476400000000 0.7436180800000001 0.7572470200000000 0.2476704300000000 0.7436180800000001 0.2427529800000000 0.2476704300000000 0.9991485200000000 0.7587776700000000 0.4932459300000000 0.0020185900000000 0.0000000000000000 0.4082236300000000vasp-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 1 2 0.000 0.000 0.000