# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2057ca69-1eec-4ab9-a3c6-62806a88fefb/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 Li5InO4 / Pbca (61) / materials id 778877](https://mdr.nims.go.jp/datasets/0fc3e96e-fb43-4d5f-9ee1-33e988324379) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 8In 114.82000000 13.00000000 PAW_PBE In_d 06Sep2000 32O 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 = 648.744200 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 Li In O 1.0 9.2015781200000006 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.3265636900000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.4761046100000002 Li In O 40 8 32Direct 0.1144274900000000 0.0972164800000000 0.6387567700000000 0.1144274900000000 0.4027835200000000 0.1387567700000000 0.1204319700000000 0.6133507200000000 0.3394162600000000 0.1204319700000000 0.8866492800000000 0.8394162600000000 0.1278371700000000 0.3586431100000000 0.8861930000000000 0.1278371700000000 0.1413568900000000 0.3861930000000000 0.1486048700000000 0.3653090300000000 0.6208498700000000 0.1486048700000000 0.1346909700000000 0.1208498700000000 0.1587449600000000 0.6167566000000000 0.8999366800000000 0.1587449600000000 0.8832434000000000 0.3999366800000000 0.3412550400000000 0.3832434000000000 0.3999366800000000 0.3412550400000000 0.1167566000000000 0.8999366800000000 0.3513951300000000 0.8653090300000000 0.6208498700000000 0.3513951300000000 0.6346909700000001 0.1208498700000000 0.3721628300000000 0.8586431100000000 0.8861930000000000 0.3721628300000000 0.6413568900000000 0.3861930000000000 0.3795680300000000 0.3866492800000000 0.8394162600000000 0.3795680300000000 0.1133507200000000 0.3394162600000000 0.3855725100000000 0.5972164799999999 0.6387567700000000 0.3855725100000000 0.9027835200000001 0.1387567700000000 0.6144274900000000 0.0972164800000000 0.8612432300000000 0.6144274900000000 0.4027835200000000 0.3612432300000000 0.6204319700000001 0.6133507200000000 0.1605837400000000 0.6204319700000001 0.8866492800000000 0.6605837400000000 0.6278371700000001 0.1413568900000000 0.1138070000000000 0.6278371700000001 0.3586431100000000 0.6138070000000000 0.6486048700000000 0.1346909700000000 0.3791501300000000 0.6486048700000000 0.3653090300000000 0.8791501300000000 0.6587449599999999 0.6167566000000000 0.6000633200000001 0.6587449599999999 0.8832434000000000 0.1000633200000000 0.8412550400000001 0.1167566000000000 0.6000633200000001 0.8412550400000001 0.3832434000000000 0.1000633200000000 0.8513951300000000 0.8653090300000000 0.8791501300000000 0.8513951300000000 0.6346909700000001 0.3791501300000000 0.8721628299999999 0.6413568900000000 0.1138070000000000 0.8721628299999999 0.8586431100000000 0.6138070000000000 0.8795680299999999 0.1133507200000000 0.1605837400000000 0.8795680299999999 0.3866492800000000 0.6605837400000000 0.8855725100000000 0.5972164799999999 0.8612432300000000 0.8855725100000000 0.9027835200000001 0.3612432300000000 0.0958243000000000 0.6487639199999999 0.6241222399999999 0.0958243000000000 0.8512360800000001 0.1241222400000000 0.4041757000000000 0.1487639200000000 0.6241222399999999 0.4041757000000000 0.3512360800000000 0.1241222400000000 0.5958243000000000 0.6487639199999999 0.8758777600000001 0.5958243000000000 0.8512360800000001 0.3758777600000000 0.9041757000000000 0.1487639200000000 0.8758777600000001 0.9041757000000000 0.3512360800000000 0.3758777600000000 0.9938328300000000 0.7387195200000001 0.9700209700000000 0.9938328300000000 0.7612804800000000 0.4700209700000000 0.0264805200000000 0.4896763100000000 0.7593413099999999 0.0264805200000000 0.0103236900000000 0.2593413100000000 0.2367222400000000 0.5237325800000000 0.5003594900000000 0.2367222400000000 0.9762674200000000 0.0003594900000000 0.2502157400000000 0.7450532800000000 0.7542667400000000 0.2502157400000000 0.7549467200000000 0.2542667400000000 0.2497842600000000 0.2450532800000000 0.7542667400000000 0.2497842600000000 0.2549467200000000 0.2542667400000000 0.2632777600000000 0.0237325800000000 0.5003594900000000 0.2632777600000000 0.4762674200000000 0.0003594900000000 0.4735194800000000 0.9896763100000000 0.7593413099999999 0.4735194800000000 0.5103236900000000 0.2593413100000000 0.5061671700000000 0.2387195200000000 0.9700209700000000 0.5061671700000000 0.2612804800000000 0.4700209700000000 0.4938328300000000 0.7387195200000001 0.5299790300000000 0.4938328300000000 0.7612804800000000 0.0299790300000000 0.5264805200000000 0.4896763100000000 0.7406586900000001 0.5264805200000000 0.0103236900000000 0.2406586900000000 0.7367222400000000 0.5237325800000000 0.9996405100000000 0.7367222400000000 0.9762674200000000 0.4996405100000000 0.7502157400000000 0.7450532800000000 0.7457332600000000 0.7502157400000000 0.7549467200000000 0.2457332600000000 0.7497842600000000 0.2450532800000000 0.7457332600000000 0.7497842600000000 0.2549467200000000 0.2457332600000000 0.7632777600000000 0.0237325800000000 0.9996405100000000 0.7632777600000000 0.4762674200000000 0.4996405100000000 0.9735194800000000 0.9896763100000000 0.7406586900000001 0.9735194800000000 0.5103236900000000 0.2406586900000000 0.0061671700000000 0.2387195200000000 0.5299790300000000 0.0061671700000000 0.2612804800000000 0.0299790300000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 648.744200 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 2 0.000 0.000 0.000