diff --git a/docs/src/software/metatensor.sec b/docs/src/software/metatensor.sec index 77afc0cd..b6a6e4e0 100644 --- a/docs/src/software/metatensor.sec +++ b/docs/src/software/metatensor.sec @@ -14,6 +14,7 @@ training and evaluating ML models. - examples/learn-tensors-with-mcov/learn-tensors-with-mcov - examples/pet-mad/pet-mad - examples/pet-mad-nc/pet-mad-nc +- examples/pet-finetuning/pet-ft - examples/flashmd/flashmd-demo - examples/shiftml/shiftml-example - examples/hamiltonian-qm7/hamiltonian-qm7 diff --git a/docs/src/topics/ml-models.sec b/docs/src/topics/ml-models.sec index 023f8a65..b2d7002e 100644 --- a/docs/src/topics/ml-models.sec +++ b/docs/src/topics/ml-models.sec @@ -13,6 +13,7 @@ data. - examples/learn-tensors-with-mcov/learn-tensors-with-mcov - examples/pet-mad/pet-mad - examples/pet-mad-nc/pet-mad-nc +- examples/pet-finetuning/pet-ft - examples/flashmd/flashmd-demo - examples/shiftml/shiftml-example - examples/hamiltonian-qm7/hamiltonian-qm7 diff --git a/examples/pet-finetuning/.gitignore b/examples/pet-finetuning/.gitignore new file mode 100644 index 00000000..05adb189 --- /dev/null +++ b/examples/pet-finetuning/.gitignore @@ -0,0 +1,14 @@ +*.data +*.pt +*.ckpt +log.lammps +trajectory.xyz +tmp* + +extensions/* + +outputs/ +data/ethanol_train.xyz +data/ethanol_val.xyz +data/ethanol_test.xyz +output.xyz diff --git a/examples/pet-finetuning/README.rst b/examples/pet-finetuning/README.rst new file mode 100644 index 00000000..304a8186 --- /dev/null +++ b/examples/pet-finetuning/README.rst @@ -0,0 +1,4 @@ +PET-MAD finetuning tutorial +=========================== + +An example of finetuning the PET-MAD universal machine-learning potential. diff --git a/examples/pet-finetuning/basic_ft_options.yaml b/examples/pet-finetuning/basic_ft_options.yaml new file mode 100644 index 00000000..d9b65517 --- /dev/null +++ b/examples/pet-finetuning/basic_ft_options.yaml @@ -0,0 +1,38 @@ +seed: 42 + +architecture: + name: "pet" + training: + num_epochs: 10 # very short period for demostration + num_epochs_warmup: 1 + learning_rate: 1e-5 # small learning rate to stabilize training + finetune: + method: "full" # use fine-tuning strategy + read_from: pet-mad-latest.ckpt # path to the pretrained checkpoint to start from + +training_set: + systems: + read_from: "data/ethanol_train.xyz" # path to the finetuning dataset + length_unit: angstrom + targets: + energy: + key: "energy-corrected" # name of the target value + unit: "eV" + +validation_set: + systems: + read_from: "data/ethanol_val.xyz" + length_unit: angstrom + targets: + energy: + key: "energy-corrected" + unit: "eV" + +test_set: + systems: + read_from: "data/ethanol_test.xyz" + length_unit: angstrom + targets: + energy: + key: "energy-corrected" + unit: "eV" diff --git a/examples/pet-finetuning/c_ft_options.yaml b/examples/pet-finetuning/c_ft_options.yaml new file mode 100644 index 00000000..2b76e71f --- /dev/null +++ b/examples/pet-finetuning/c_ft_options.yaml @@ -0,0 +1,57 @@ +seed: 42 + +architecture: + name: pet + training: + batch_size: 16 + num_epochs: 5 + num_epochs_warmup: 1 + learning_rate: 1e-5 + +training_set: + systems: + read_from: data/ethanol_train.xyz + length_unit: angstrom + targets: + energy: + key: energy + unit: eV + forces: on + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true + +validation_set: + systems: + read_from: data/ethanol_val.xyz + length_unit: angstrom + targets: + energy: + key: energy + unit: eV + forces: on + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true + +test_set: + systems: + read_from: data/ethanol_test.xyz + length_unit: angstrom + targets: + energy: + key: energy + unit: eV + forces: on + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true diff --git a/examples/pet-finetuning/c_ft_res.png b/examples/pet-finetuning/c_ft_res.png new file mode 100644 index 00000000..3638d70e Binary files /dev/null and b/examples/pet-finetuning/c_ft_res.png differ diff --git a/examples/pet-finetuning/data/ethanol.xyz b/examples/pet-finetuning/data/ethanol.xyz new file mode 100644 index 00000000..94974298 --- /dev/null +++ b/examples/pet-finetuning/data/ethanol.xyz @@ -0,0 +1,1100 @@ +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.616150273431 pbc="F F F" +C -0.49546875 0.27210288 -0.01469131 0.70304783 -0.01238964 -1.89386649 +C 0.85662861 0.96446126 0.21627804 -0.51338659 1.01829830 -0.52169089 +O -0.35646178 -1.12264700 -0.21778878 0.81652839 -1.49777850 3.25948890 +H -1.23408300 0.58155350 0.74547937 -0.53242453 -0.03612381 -0.03362222 +H -0.76368725 0.49968754 -1.07992502 -0.66863514 0.81451054 0.63732177 +H 0.99332842 1.28788394 1.28731845 0.55939372 -0.88668317 -0.36359900 +H 1.55545670 0.21019439 -0.29247732 0.03856553 1.29839406 0.86845214 +H 0.81274266 2.00304220 -0.29702146 0.40676928 -1.32233562 0.19465793 +H -0.01011057 -1.49868055 0.69154205 -0.80985848 0.62410789 -2.14714209 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.775000239667 pbc="F F F" +C 0.16378709 -0.56839745 -0.00499789 1.43158862 2.56874401 -2.47890748 +C -0.88511811 0.09190140 -0.93165844 0.64524710 0.11353738 0.29564724 +O 0.65756819 0.45659544 0.82453285 1.58052100 -0.40225601 2.47006016 +H -0.41280493 -1.25110870 0.51683351 -1.13448793 -2.46772282 1.62781353 +H 0.97233265 -1.06993400 -0.67267396 -0.73170345 0.29176822 0.90224062 +H -0.53369652 0.87627923 -1.64577086 0.18494625 -0.23657947 0.37139371 +H -1.30224844 -0.72620728 -1.49516751 -0.58021894 -0.68511700 -0.87116399 +H -1.70171352 0.50046496 -0.31748355 -0.10992071 0.25885361 0.15513270 +H 1.13476404 0.09926730 1.68742872 -1.28597198 0.55877207 -2.47221654 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.555126454199 pbc="F F F" +C 0.01613044 0.07400949 0.50402265 -0.05611347 -3.08095288 0.93954430 +C -1.15136412 0.53154588 -0.25845865 -1.76046059 4.11946170 -1.31227890 +O 1.04123295 -0.56981814 -0.27140423 -0.91718079 0.41856154 0.08322088 +H 0.40108953 0.90016010 1.05639884 0.74896204 1.22766505 0.93088626 +H -0.49547801 -0.62742092 1.31171096 1.30403944 0.46843870 -0.88274404 +H -2.06193885 0.45481362 0.34067901 -0.40235757 -0.28921413 0.48491238 +H -1.17695273 1.73724764 -0.43641446 0.44441569 -2.32099819 -0.02689066 +H -1.45160896 0.10010626 -1.22006637 0.53301203 -0.53789234 -0.35918879 +H 1.78357126 -0.73732529 0.32962862 0.10568323 -0.00506945 0.14253861 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.712626093254 pbc="F F F" +C -0.34585432 0.28401429 -0.27893239 -1.36390235 -2.15152047 -0.74435272 +C -0.60942685 0.03737455 1.20873696 3.04376818 -1.31768886 0.87743898 +O 0.91140351 -0.23399711 -0.85525517 -1.03578098 3.14685064 1.89610330 +H -1.28707597 -0.20820148 -0.78314003 1.39371235 0.27047284 0.23578058 +H -0.54488419 1.31441151 -0.54462534 0.61209507 1.12322860 -0.14096582 +H -1.58873431 0.26885325 1.55234652 -1.68994148 0.26610454 0.05564352 +H -0.34943867 -1.03751786 1.54033704 -0.57771355 0.88435149 -0.71200586 +H 0.05286052 0.59952450 1.91535832 0.08649086 0.24848800 -0.46866881 +H 0.63245530 -1.05394570 -1.18413004 -0.46872810 -2.47028682 -0.99897311 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.638860969808 pbc="F F F" +C 0.55636676 -0.10981070 -0.04559138 -2.20567610 -1.94309110 0.15846115 +C 0.11382536 1.32354087 -0.30962143 -0.46854185 -1.85646854 2.22424158 +O -0.59419828 -1.09758337 0.36314912 2.72513126 2.40486997 1.44527352 +H 0.98719280 -0.63509563 -0.91061848 0.40358625 0.29340066 -0.45231258 +H 1.29057995 -0.14687357 0.75538307 0.31068136 -0.17424789 0.63510764 +H -0.15911358 1.77051050 0.67470401 -0.86111761 -0.15309161 -0.32585278 +H 0.96690163 1.89670915 -0.50685354 1.91983150 1.24298281 -1.25070497 +H -0.63587333 1.32528666 -1.07906018 -0.82755344 0.57990855 -0.64850597 +H -1.00481719 -1.25260866 -0.46520715 -0.99634143 -0.39426286 -1.78570770 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.67699525944 pbc="F F F" +C -0.12396652 -0.21314370 -0.47462252 -1.26270611 0.84214934 1.24403172 +C -0.11119714 1.33333643 -0.25480444 2.07696756 -0.95613800 -0.94446334 +O 0.17054817 -1.04157556 0.71176585 -0.07652588 1.23375476 -1.87293837 +H -1.14604584 -0.52725193 -0.80331480 0.06876834 0.33759321 0.02898627 +H 0.50246442 -0.37879694 -1.36312560 0.65430047 -0.62556925 0.01650345 +H -0.18991496 1.79896931 -1.22994568 -0.27620635 0.23130418 -1.08359184 +H -0.92386531 1.71524687 0.27068734 -2.04180288 0.63730568 1.65502964 +H 0.80915467 1.85984655 0.12599229 -0.13005817 -0.93856008 0.22512895 +H 1.04227475 -1.28451783 0.39350141 0.98726302 -0.76183988 0.73131352 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.699725955892 pbc="F F F" +C -0.22085450 -0.17451419 -0.53226484 1.75066592 -2.02445985 -0.87473752 +C -0.20615082 1.24357171 -0.11956307 -0.00839579 1.49693245 1.01502328 +O 0.37013079 -0.93958834 0.62260107 -0.09169267 -1.31332050 -3.13106200 +H -1.20897326 -0.58768281 -0.88527819 -0.15266126 0.40642259 0.85499617 +H 0.36796830 -0.40065198 -1.49819291 0.05597669 0.43707236 0.92627375 +H -0.72069296 1.18344986 0.86869048 0.02164206 0.64818366 -0.04793433 +H 0.78275700 1.77722225 0.05186752 -0.31758267 -1.10629130 -0.07106146 +H -0.71802949 1.97823498 -0.76380858 -0.56381519 -0.27737600 -0.25661115 +H 0.70899230 -1.77662495 0.11118487 -0.69413705 1.73283654 1.58511330 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.525889149954 pbc="F F F" +C -0.15085455 -0.21529046 0.50319442 1.48534819 -2.04734505 -1.97513111 +C -1.06461023 0.69807199 -0.25242388 -2.58460557 1.82774628 0.76489939 +O 1.08092873 -0.44561553 -0.24762076 1.58157340 0.44040472 0.41140704 +H 0.12541452 0.20861288 1.45420408 -0.20389529 -0.10064998 1.32287462 +H -0.56235065 -1.27476427 0.42539023 -0.41881048 0.89531334 1.39441791 +H -1.61256181 1.49862115 0.44358253 0.94955484 -1.47828213 -0.92462110 +H -0.59270459 1.34155331 -1.00968708 0.47641956 -0.16589617 -0.22503521 +H -1.91802502 0.13992610 -0.72831025 0.50419237 0.29717993 0.00477979 +H 1.88484477 -0.59489758 0.35719185 -1.78977709 0.33152900 -0.77359136 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.562891619376 pbc="F F F" +C -0.07011872 -0.52980398 0.30061777 0.46308648 0.01043081 -1.46366463 +C -1.02142208 0.63698824 0.30250846 -1.33145620 -0.78073708 2.31372757 +O 0.99620196 -0.04711672 -0.54107824 1.06815838 -1.42652066 0.70069537 +H 0.13040423 -0.97485924 1.38153158 0.38340350 0.84547753 -1.61631817 +H -0.59066176 -1.30520394 -0.31341584 0.01838771 -0.50370036 0.64427362 +H -1.48408344 0.42618975 1.31365524 -0.47062259 1.13390161 -0.49857708 +H -0.59237988 1.65151129 0.23982095 0.29918441 -0.11640031 0.18815828 +H -1.81712928 0.50986534 -0.43879816 -0.15301715 0.16608391 -0.40427906 +H 1.54667748 -0.83831944 -0.78096538 -0.27712455 0.67146454 0.13598410 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.687729837722 pbc="F F F" +C -0.13185866 0.10273930 -0.53409286 -1.36403635 -0.39569759 1.84223491 +C 0.84472670 0.98618329 0.24504105 1.44558483 -2.38202278 -1.99969380 +O -0.60832919 -1.01514453 0.26361141 2.61212605 -0.09239540 -0.96129445 +H -1.01960571 0.66152643 -0.94987206 0.54799951 0.06685580 0.14839636 +H 0.39906814 -0.31081492 -1.35477353 0.71546323 -0.85342918 -1.47974035 +H 0.31488262 1.72600703 0.70407020 -1.67904807 2.25073933 2.73677281 +H 1.59906646 0.37765483 0.84738641 -0.90493493 0.71901685 -0.37240200 +H 1.36295119 1.58703297 -0.50962207 0.76212840 0.05502492 -0.42714014 +H -1.49571731 -0.90484198 0.52277699 -2.13528261 0.63190805 0.51286661 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.661454030516 pbc="F F F" +C 0.08805486 0.56084844 0.23033775 -0.12939282 -1.33283210 -2.42648071 +C -1.28315918 -0.21076881 0.39874002 1.71837167 3.06592863 -1.36501065 +O 1.03553515 -0.33958771 -0.58673384 -1.19336138 1.66247453 1.56996893 +H -0.11214281 1.51300903 -0.30953070 0.19704422 0.02404733 -0.29329242 +H 0.61331242 0.86635323 1.13797514 -0.08580134 -0.23944219 0.85479562 +H -1.92657351 0.39469360 1.03612076 -0.46243790 -0.11982738 0.55885635 +H -1.76718685 -0.38192661 -0.57815993 0.07274923 0.10851267 -0.12586603 +H -0.91682610 -1.10225414 0.76061926 0.15637702 -2.94491232 1.53956660 +H 1.91196593 -0.07255448 -0.22972880 -0.27354865 -0.22394918 -0.31253770 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.6245790142 pbc="F F F" +C 0.54985097 0.14054359 -0.18269280 -2.73173946 -0.03331709 1.09886791 +C -0.81737282 1.06305432 -0.37675507 2.22845644 0.25963950 -0.17515261 +O 0.31404909 -1.09097332 0.51650153 0.17548217 -0.01627972 0.43867884 +H 0.86946003 -0.07425234 -1.19601011 0.70850741 -0.06659848 -0.85604307 +H 1.36337199 0.63743334 0.43769681 -0.67793411 0.01247654 -0.78179216 +H -0.82224600 1.52658997 -1.43648839 -0.02931012 -0.31668515 1.43872502 +H -1.76836188 0.55465776 -0.20912131 -0.29161338 -0.94557071 -0.24963841 +H -0.85916934 1.82079148 0.43736305 0.22221476 0.34747725 -0.40946570 +H -0.58124648 -1.49147872 0.43437157 0.39593629 0.75885796 -0.50417992 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.10383061763 pbc="F F F" +C -0.09856161 0.35199819 0.42364008 5.57270878 1.37104811 -1.55090522 +C -1.22936108 -0.10262742 -0.24539719 -6.02540513 0.38924150 -2.85221409 +O 1.22643680 -0.20850429 -0.19521693 -3.27021169 2.68779791 -0.77707742 +H 0.01485887 1.45770754 0.36124004 -0.02928405 -0.04142815 -0.26350762 +H -0.22975597 0.21552034 1.43544920 0.56211266 -1.09714403 3.36122199 +H -1.36882212 -1.16166420 -0.50869516 0.71135224 -0.36717361 -0.09330984 +H -2.20217104 0.04135242 0.41378464 1.40513715 0.22542360 -0.94979591 +H -1.39599714 0.54559054 -1.20050729 -0.06738031 -1.22540299 0.96764894 +H 1.53685999 -0.76186548 0.47352067 1.14097030 -1.94236234 2.15793918 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.65153588342 pbc="F F F" +C 0.27399457 0.28558326 0.38508452 -0.02420962 0.18117593 -2.45449330 +C -0.55778226 0.97036272 -0.80894669 0.62902801 -4.44742829 1.07717617 +O 0.24815073 -1.12275767 0.34212659 -0.07131327 -1.07834494 0.82879009 +H 1.34728876 0.55376432 0.24484454 -0.11894092 0.83336367 0.60150254 +H -0.25327271 0.58972526 1.26059524 0.07559694 1.02673599 1.70672745 +H -0.48770945 0.17594028 -1.63352974 0.01254473 1.32772825 0.27957882 +H -1.59585461 1.01459837 -0.49469223 -0.76647506 0.14884671 0.02632553 +H -0.17435118 1.93087334 -0.99278744 0.76853364 1.76127553 -0.78772868 +H 0.60556147 -1.41041950 1.23564746 -0.50476444 0.24664714 -1.27787861 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.948537699898 pbc="F F F" +C -0.23380333 -0.24170992 -0.44561337 2.11781680 0.87917488 -1.31117672 +C -0.03557191 1.29582378 -0.27104284 -2.20410572 -0.13004896 0.26907113 +O 0.25744456 -1.00917290 0.60463356 0.13788281 -0.62300149 0.80584828 +H -1.28671394 -0.39267305 -0.70802137 -0.66066755 -0.43762186 -0.10008840 +H 0.43421123 -0.62793351 -1.29964780 -0.99809425 0.59509668 0.33116766 +H -0.03093877 1.90338700 -1.21801428 -0.23239875 -0.45073094 0.36895790 +H -0.88931445 1.66453785 0.41569283 0.77648298 -0.12623103 -0.88576544 +H 0.84944686 1.54771552 0.27518930 1.40833550 0.03671459 0.50798629 +H 0.04570694 -0.63847533 1.47696910 -0.34525186 0.25664807 0.01399930 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.611309924797 pbc="F F F" +C 0.50813091 0.11238319 -0.25301898 -0.61922475 -0.97484026 0.99696045 +C -0.71630894 0.95920588 -0.41669601 2.79970603 1.10577291 -3.22377447 +O 0.22982846 -1.02984069 0.59474195 0.08455364 0.75866029 -0.33815032 +H 0.65973664 -0.31818111 -1.23452839 1.24734597 -0.09845668 -0.75112773 +H 1.30579750 0.73767215 0.22067154 0.36860643 -0.22138630 -0.67397625 +H -0.39482969 1.79006458 -1.13063127 -0.26008450 -0.31129580 0.52881938 +H -1.46012473 0.47360299 -0.98577680 -1.80197302 -1.02004716 -0.26909884 +H -0.93533730 1.45380821 0.45429177 -1.49127752 1.32331541 2.85335073 +H -0.34371538 -0.56057724 1.21579831 -0.32765229 -0.56172247 0.87699705 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.538255432028 pbc="F F F" +C -0.32665212 -0.54038395 -0.04693924 2.06643791 2.03185291 1.48779187 +C -0.90252741 0.86278838 0.50131738 2.46716175 -1.26701466 -0.07370625 +O 1.08236858 -0.24521476 -0.39681796 -1.26385822 -0.31944805 0.02019242 +H -0.25653273 -1.45846826 0.57087463 -0.58905150 0.37351503 1.10635069 +H -0.85942568 -0.90425443 -0.86670645 -1.43699590 -0.38531491 -2.49154548 +H -2.00421868 0.96104657 0.58790561 0.15612268 -0.27695280 0.14686049 +H -0.32854053 0.96235868 1.52241707 -1.14224397 0.51645828 -1.54852304 +H -0.51473734 1.61695367 -0.30225327 -0.48917527 -0.86739516 1.38977763 +H 1.42864316 -1.12855184 -0.62781023 0.23160248 0.19429936 -0.03719832 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.722504926634 pbc="F F F" +C -0.34084021 0.11874735 0.39973824 -1.73886321 1.12660441 -2.70346236 +C 0.03819856 1.10141007 -0.86414151 1.41667436 -1.22299155 2.60399915 +O 0.29270099 -1.10296682 0.46525633 1.00523981 0.41431238 1.38858351 +H -0.01957016 0.60469971 1.28944959 -0.02583949 1.12561448 1.36243512 +H -1.49754505 0.04713852 0.32681705 1.00109982 -0.08169483 0.56102775 +H 1.19618570 1.21368920 -0.68678826 -1.70559673 0.18668678 -0.98352031 +H -0.23614112 0.61690487 -1.83450996 0.21707379 0.37099077 0.24471799 +H -0.50993027 2.06306953 -0.65836200 0.40604222 -0.39350259 -0.47068003 +H 0.02616593 -1.57870771 -0.28792075 -0.57583058 -1.52601987 -2.00310077 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.7087900190445 pbc="F F F" +C -0.15236173 -0.16702297 -0.58972780 3.33865263 1.67823673 2.03632941 +C -0.14895577 1.29032820 0.04412658 1.09564662 -1.92049649 -0.31397330 +O 0.30105943 -1.04419903 0.42648785 -1.11853263 -0.11121969 1.31257334 +H -1.06416895 -0.40873739 -0.99997915 -3.28447479 -0.72779095 -1.00207725 +H 0.57365217 -0.44188173 -1.34666445 0.64564865 0.82760059 -1.10073216 +H -0.83221515 1.16807056 0.87426612 -0.76908304 0.23768499 0.79949056 +H 0.83262310 1.53044572 0.50222643 0.10408935 -0.26355503 -0.14189671 +H -0.43622259 2.15806273 -0.51443236 -0.58029324 0.75201214 -1.07249054 +H -0.26295874 -0.81790933 1.21621706 0.56834645 -0.47247230 -0.51722334 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.59310652318 pbc="F F F" +C -0.11205458 -0.24332424 0.54185203 1.75557549 1.81777873 0.71189500 +C -1.04273954 0.76730114 -0.21032460 -2.00924720 -2.74166218 2.04542721 +O 1.00822765 -0.48225790 -0.31132522 1.43418636 0.02755843 -0.53172067 +H 0.39526460 0.13262223 1.51818958 -1.51791786 -0.32667481 -0.65347478 +H -0.56662069 -1.22050399 0.67192555 -0.84764507 -0.52159766 0.54518729 +H -2.17007534 0.79987332 0.06278679 1.43783902 -0.07500666 0.44878482 +H -0.67730894 1.74505668 -0.25263839 1.00189903 2.06769076 -0.28712105 +H -1.11320389 0.26997357 -1.14613112 0.19027445 -0.14579569 -1.95661428 +H 1.88761552 -0.31722010 0.13713712 -1.44496427 -0.10229091 -0.32236353 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.587313495479 pbc="F F F" +C -0.29961133 -0.45495267 -0.01047614 -1.74158102 -1.44242381 -0.05690547 +C -0.88210950 0.91635279 0.30278135 -1.05349753 0.61952171 -3.37794141 +O 1.07775474 -0.43862536 -0.31434615 -1.81890631 -0.90263148 -2.61315192 +H -0.58415978 -1.17685174 0.86584048 0.61673741 0.79856172 -0.70258416 +H -0.96529329 -0.93265779 -0.85787966 1.58038391 0.67797406 0.71332103 +H -2.00892287 0.78293744 0.53357800 1.29932856 0.58965798 -0.40519268 +H -0.37388374 1.30217245 1.13968980 0.76843825 1.00673357 1.83345454 +H -0.63121320 1.71727086 -0.63635553 -0.96531175 -1.99397263 2.24785691 +H 1.53637631 -0.22999446 0.46172411 1.31440849 0.64657888 2.36114315 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.821811649 pbc="F F F" +C -0.32566584 -0.02149746 -0.47837140 -1.36619629 1.32754447 2.75612078 +C 0.32606136 1.30273075 0.14163216 0.92806787 -1.20595701 -4.13103090 +O -0.02623792 -1.16137368 0.34674589 -0.55628052 1.28649669 0.15845184 +H -1.47284156 0.17285655 -0.37031986 1.24150797 -0.40759167 -0.59679875 +H -0.05960923 -0.10370965 -1.54310125 0.16036418 -0.22382936 -0.22102743 +H 1.43258968 1.14483424 0.16901707 -0.24087866 0.16846671 0.19292264 +H 0.13556471 2.11208275 -0.63743095 0.21003611 -0.41471713 0.60891611 +H -0.02326233 1.67748949 1.05561992 -0.94200397 0.22999719 2.06560868 +H 0.39834059 -1.83743105 -0.16519548 0.56538331 -0.76040988 -0.83316297 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.86153510658 pbc="F F F" +C -0.49703128 0.03187123 -0.30855340 2.18056608 0.67363322 -1.88624152 +C 0.44527545 1.20498147 0.03746322 -0.44297778 0.56466576 1.24427325 +O 0.07551878 -1.12054064 0.26312643 -1.52500963 -0.96633114 0.52927040 +H -1.56021152 0.21718061 -0.10984360 -0.44376057 0.18889161 0.70969531 +H -0.46603713 -0.12994260 -1.42595057 -0.12376811 0.39061765 0.03628990 +H 1.54036707 0.97492933 -0.01889118 -0.51939052 -0.53749645 0.33912425 +H 0.40331804 2.10327644 -0.57338428 -0.64061191 0.37861116 -0.99061460 +H 0.16582499 1.64898961 1.04525936 0.57345107 -0.67439699 -0.33470185 +H -0.66626083 -1.76762591 0.13644230 0.94150137 -0.01819483 0.35290491 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.265519184348 pbc="F F F" +C 0.47357555 0.20177718 -0.03243481 0.38654672 1.32026866 -0.49540403 +C -0.76766880 0.94568545 -0.41804322 2.41834677 3.42906885 3.87175146 +O 0.30550222 -1.07246933 0.41996539 2.58210347 -0.85437885 1.89863218 +H 1.05244240 0.11775223 -0.92844795 1.35920062 0.24735389 -1.30857193 +H 1.07852201 0.87907174 0.67900111 -0.54581016 -0.99972557 -0.26775395 +H -1.16333900 0.80798724 -1.33635418 -2.35816365 -1.72159943 -3.30707485 +H -1.31656751 0.98550051 0.53077596 -1.38166683 -0.14635393 -0.30944301 +H -0.48163437 2.05175798 -0.57390882 0.01546025 -0.84356494 0.43430339 +H -0.51532042 -1.49313596 0.33060484 -2.47601715 -0.43106863 -0.51643926 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.631716806012 pbc="F F F" +C -0.31239392 -0.48633984 -0.11945614 1.20159261 -0.24439064 0.26557335 +C -0.97282497 0.79029041 0.49816080 0.08638287 -1.02743415 0.49368566 +O 1.16193281 -0.26754267 -0.32658867 -2.48077122 -0.08294937 3.85150330 +H -0.36275233 -1.24488531 0.72268510 -0.08797187 0.26204569 -0.63371302 +H -0.77841411 -1.00671926 -1.04710590 0.37345111 0.97418566 0.97519924 +H -1.90287153 0.42571236 1.08093936 0.78848099 0.85118564 -0.87417871 +H -0.20286879 1.04337637 1.27155510 -0.40690056 0.22599357 -0.08439479 +H -1.11788857 1.72138097 -0.12814125 -0.14768494 -0.87082846 0.14891814 +H 1.23480106 -0.31546396 -1.22854844 0.67342100 -0.08780793 -4.14259315 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.909886712332 pbc="F F F" +C -0.25224495 0.50508407 -0.08392353 0.82909368 0.59906271 2.38089278 +C -0.98066260 -0.76589849 0.39150343 -1.83337355 0.76348764 -0.15759793 +O 1.13257993 0.27362927 -0.32824326 -0.30839904 0.19551236 -0.34716368 +H -0.66540119 1.00687081 -0.94057120 -0.43027009 -0.14544489 -1.41620853 +H -0.39815014 1.36709933 0.68137589 0.19534230 -0.93606807 -0.25328301 +H -0.43204267 -1.65279602 0.08762237 0.52414974 -0.59182315 -0.02338162 +H -1.28464046 -0.80326439 1.48201825 0.63506650 0.06536651 -0.61584153 +H -1.96383285 -0.86039678 -0.15416924 0.35681967 0.04558542 0.24536642 +H 1.45665592 -0.29454347 0.38890054 0.03157074 0.00432141 0.18721720 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.683517331359 pbc="F F F" +C -0.27492823 0.27676597 0.43687247 0.65442378 -0.93506888 0.50464874 +C -0.90107145 -0.01178519 -0.92372145 -0.56734593 0.00005836 0.89915807 +O 1.06904196 -0.18733611 0.42095325 0.13279043 2.46503930 -2.40374285 +H -0.14863208 1.38613445 0.71123100 -1.01193214 -0.92278862 -0.35426044 +H -0.87540174 -0.32846419 1.17221054 0.11837018 0.80505479 0.28891830 +H -1.88015680 0.48329899 -0.95832615 -0.07784239 0.72678879 -0.68919868 +H -0.13943174 0.19707596 -1.65041582 0.33715895 1.00753103 -1.21498215 +H -1.16242941 -1.05547318 -1.15879554 0.19597418 -0.60809783 0.68849163 +H 1.24908243 -0.86795148 1.00348579 0.21840295 -2.53851693 2.28096744 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.548878027725 pbc="F F F" +C -0.19209684 0.28404340 0.44942321 0.22081541 -3.09423520 -0.13597566 +C -0.09318915 1.03777367 -0.84850745 2.23219334 -0.21175993 0.74021242 +O 0.23753125 -1.18062218 0.42029554 -0.91405818 1.98360352 2.14633399 +H 0.61151580 0.53249381 1.16316793 -0.77668281 1.24320377 0.53366529 +H -1.29579170 0.30888799 0.74425259 1.09115557 0.13539722 0.56712158 +H 0.94445906 0.87343536 -1.27162763 -0.60908534 0.14377953 0.02550751 +H -0.82737438 0.67257751 -1.55108190 -0.73692799 0.20414504 -0.72600599 +H -0.12927338 2.10519019 -0.55437470 -0.46725311 0.16481260 -0.58086197 +H 0.32454755 -1.50452394 -0.44631870 -0.04015684 -0.56894655 -2.56999712 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.928226698163 pbc="F F F" +C 0.39164329 -0.32430578 -0.33994143 0.68634758 1.46330020 1.04232244 +C -1.08935643 -0.14665802 -0.66223827 0.55011208 -2.07569579 -1.80954070 +O 0.66855898 0.45357428 0.88251541 0.61305219 0.05934334 -1.73028544 +H 0.76665919 -1.38431284 -0.13570562 -0.49055040 0.66660094 -0.76607402 +H 0.99339578 0.20022171 -1.14399365 -0.10324793 -0.66559939 0.50150870 +H -1.40483754 0.85227785 -0.46654350 -0.30133555 1.34343353 0.62074514 +H -1.27159245 -0.27439466 -1.78419041 -0.00122261 -0.28717648 0.92350159 +H -1.67579961 -0.89328634 -0.09785692 -0.42042127 0.12898329 -0.01829269 +H 0.29291430 -0.08971092 1.56186019 -0.53273409 -0.63318970 1.23611498 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.479947179821 pbc="F F F" +C -0.38676667 -0.09181995 -0.46607584 1.71576914 3.22920130 1.38312382 +C 0.96710512 0.82785011 -0.40685998 -1.05941323 0.96544262 0.29455709 +O -0.57441687 -0.63909205 0.77188254 0.08990955 -3.30717913 2.58608940 +H -1.24093921 0.60632686 -0.48424804 -0.27084555 0.07569608 -1.19148082 +H -0.29858765 -0.82661757 -1.24241866 -0.21185090 -0.52585454 -1.33422281 +H 1.76151158 0.12488040 -0.62426840 1.05950322 -0.11306507 -0.38596468 +H 1.01688876 1.79841614 -1.03401029 -0.19259657 -1.49372685 0.05877467 +H 1.19361429 1.26414674 0.63242521 -0.72370207 -0.85696363 -0.72918937 +H -0.23091109 -1.59470990 0.90212503 -0.40677355 2.02644922 -0.68168735 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.691502105976 pbc="F F F" +C 0.14324162 -0.37879579 -0.32410306 1.57665658 1.71686140 0.81109575 +C -1.04243153 0.44800027 -0.60826521 -2.04945865 1.32439219 -0.81600337 +O 0.89548133 -0.05841356 0.81640162 -0.36014447 0.40079969 2.47450539 +H -0.23822591 -1.36206800 -0.26180130 -0.43275198 -2.23344474 -0.12366476 +H 0.91894145 -0.29858913 -1.10450163 -0.18135838 -0.22715082 -0.56442038 +H -1.09628857 1.54952164 -0.86743518 0.99863311 -0.67956419 0.03629103 +H -1.55515360 -0.09811204 -1.39907741 -0.28379404 -0.01078815 -1.12785032 +H -1.85727178 0.36939512 0.11563203 -0.07362721 -0.19940609 1.17164280 +H 0.32753139 -0.05907463 1.66832293 0.80584494 -0.09169940 -1.86159605 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.675463277025 pbc="F F F" +C -0.20006475 0.04519064 -0.53092691 0.17585704 -2.36184151 2.47416575 +C 0.33430663 1.24696007 0.14749106 1.45807932 -0.89268506 1.86633073 +O -0.10326202 -1.20893996 0.27619180 0.17063055 1.02154036 0.19340014 +H -1.24058045 0.30605623 -0.63738617 -1.34090938 -0.13788384 -0.50126038 +H 0.20586051 -0.20137997 -1.49463957 0.57430941 -0.22960967 -1.01426933 +H 1.42702847 1.46123416 0.26157776 -0.20094602 -0.60009702 -0.16948913 +H -0.08311242 2.03699038 -0.38119690 -0.96996334 2.52516910 -1.04594322 +H -0.12075643 1.20858933 1.16700375 0.15689782 0.46377240 -0.08606102 +H -0.14995084 -1.02042373 1.26960241 -0.02395544 0.21163529 -1.71687359 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.538803866854 pbc="F F F" +C 0.40977302 0.00043784 0.42612847 -1.41596972 0.99952754 -1.65090076 +C -1.17395421 0.06479157 0.68573414 0.72622972 1.58302417 -1.68128647 +O 0.74410276 -0.10321241 -0.99709116 -0.60555136 0.74076479 1.58828028 +H 1.06561621 0.74709927 0.96888469 -0.75177961 0.10054606 -0.33080370 +H 0.62962998 -0.90702138 0.86419694 1.28487689 -2.76073334 1.03006588 +H -1.56083801 -0.86214651 1.14438720 0.03646093 0.28204266 0.60898311 +H -1.36279577 1.05576731 1.18570726 -0.50298318 -0.87584741 0.28084385 +H -1.76540892 0.11122597 -0.30853947 0.93830930 0.03574251 0.88705496 +H 0.28744126 0.71462412 -1.27649508 0.29040702 -0.10506703 -0.73223716 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.815651970144 pbc="F F F" +C 0.14578792 0.52167373 -0.06942606 -1.30447673 -0.54818771 -0.42937345 +C -1.31677552 -0.02028573 -0.29396400 0.82508034 1.06036871 -0.29059914 +O 1.07219552 -0.43035484 0.37936005 0.76061222 -1.23842121 -1.47890259 +H 0.45763967 1.03959835 -1.01114529 0.21985017 0.29936773 0.43981012 +H 0.10577814 1.10140696 0.82838291 -0.23880054 1.90634930 0.48475899 +H -1.21949116 -1.03945223 -0.63637019 -0.24171294 -1.06018194 -0.13031836 +H -1.88582297 0.07825445 0.62719677 -0.32316901 -0.48113234 0.65421089 +H -1.92451976 0.53267928 -1.04522879 0.38770444 0.11281223 -0.10182189 +H 1.39966481 -0.85739007 -0.45436885 -0.08508796 -0.05097471 0.85223547 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.680742829736 pbc="F F F" +C 0.33467234 -0.08702341 -0.49982224 -3.52188390 -0.23683082 0.42116345 +C -0.49453903 1.19607076 -0.18212421 -0.73852654 -2.09191673 0.72196030 +O 0.11092284 -0.97905776 0.60775656 2.11483745 -0.46455618 -0.47386645 +H 0.01365187 -0.55983225 -1.48249407 -0.09513198 0.23330532 0.46671210 +H 1.33935641 0.15995745 -0.63680374 2.61314868 0.56505467 -0.12749781 +H -0.83727862 1.62331322 -1.16276128 0.31663583 0.71874740 0.91137554 +H -1.39710544 0.80995409 0.43037988 0.58890696 0.33534941 -1.17514516 +H 0.02275930 1.72954619 0.65552797 0.06102145 0.70336011 -0.99948548 +H 1.00189379 -1.43900113 0.67514201 -1.33900789 0.23748676 0.25478355 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.2932634044 pbc="F F F" +C -0.23761201 -0.47894446 0.28807244 0.18137180 -2.02631300 1.30195242 +C -0.89544322 0.81048218 0.03869726 -3.16145600 1.58993700 0.74545058 +O 1.03710600 -0.25367058 -0.32061455 1.68664018 -4.66763188 0.96360058 +H -0.20807245 -0.79241491 1.43999916 0.50084582 1.16415060 -1.31390872 +H -0.86945985 -1.43326152 0.00253010 0.89757499 1.28510063 -0.74900086 +H -1.89214526 0.85032585 0.63939577 1.49021395 0.44131201 0.03603438 +H -0.17088326 1.67266433 0.20199498 -0.86292185 -0.64833278 0.21836536 +H -1.40346247 0.96320299 -0.94138397 0.85345320 -0.37005674 -0.46292111 +H 1.58225541 -1.18604318 -0.14712013 -1.58572209 3.23183411 -0.73957257 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.440224336809 pbc="F F F" +C 0.14058237 0.30823281 0.48340829 -0.84228360 -1.32696191 -3.60802787 +C -0.47735073 0.94192475 -0.89489198 -2.35047821 -0.90948085 2.52667941 +O 0.35423065 -1.12680046 0.45458380 -0.93126519 -0.21384947 -1.61984634 +H 1.11272835 0.65612704 0.75049896 1.10600364 1.36876292 0.32145393 +H -0.62862700 0.56625977 1.17651982 -0.70780524 0.28793516 1.50470901 +H -0.22647087 0.50593402 -1.82325849 1.36390199 -1.10518572 -1.52307508 +H -1.65994279 0.72419650 -0.93226300 2.03587190 0.66135218 0.48768804 +H -0.31523560 2.01708946 -1.02075564 0.00424119 0.47803103 0.31222356 +H 0.10668698 -1.48197665 -0.46324127 0.32181352 0.75939661 1.59819539 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.4103003121045 pbc="F F F" +C -0.31177858 -0.03820684 -0.50237028 0.11425086 -1.91130243 2.95077439 +C 0.84402719 0.85424117 -0.39964008 0.61286713 -1.29918241 0.06586238 +O -0.51108770 -0.75506481 0.77580345 0.18846167 -0.79420720 -1.67094112 +H -1.25033130 0.21402639 -0.91084478 -1.86331020 1.72537664 -0.47435538 +H -0.06870294 -0.84174797 -1.13778509 0.72193295 -1.68768117 -1.37514558 +H 1.74736720 0.26587352 -0.31450211 0.68390200 -1.01103688 0.43149219 +H 1.13021949 1.41247735 -1.22851319 -0.07456310 1.97496019 -2.17330297 +H 0.83616910 1.39438425 0.49353126 -0.22958663 1.84999245 1.83128350 +H -0.62534910 -0.18502956 1.53193545 -0.15395468 1.15308082 0.41433259 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.2318289315035 pbc="F F F" +C -0.34595296 0.39859502 -0.31667774 0.23075175 0.03330778 2.47081323 +C -0.51941434 -0.04143845 1.21923210 -0.85000715 4.20452570 -1.75727967 +O 0.76216570 -0.37445945 -0.85403498 -0.76875980 1.29486898 -0.58349458 +H -1.25878108 0.11236654 -0.87516619 0.14955156 -0.46938548 -0.11894652 +H -0.52324401 1.58118298 -0.23803313 1.53829519 -1.51577463 -0.90306959 +H -1.47509931 0.55053976 1.45606135 0.15593977 -1.77360551 0.34606963 +H -0.33699565 -1.08198404 1.25115187 -0.60335497 -1.84471639 0.60225829 +H 0.16061256 0.51016271 1.90451290 0.57814853 -0.24355493 -0.33257796 +H 1.64617502 0.01425508 -0.69703302 -0.43056479 0.31433449 0.27622713 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.624578914062 pbc="F F F" +C -0.17333252 -0.12655686 -0.58981253 4.18062497 -0.91498285 0.10951648 +C -0.06379430 1.20404621 0.04490070 1.14294162 2.27764218 -2.38905104 +O 0.15175682 -1.00520095 0.49993087 -0.02179520 -0.99004243 -0.81620988 +H -1.08124983 -0.37600061 -1.01188144 -3.16604069 -0.53957405 -0.54135737 +H 0.50695333 -0.34818190 -1.55294070 -0.56362539 0.72185977 1.62022944 +H -0.67881174 1.22923204 0.89562832 -1.25971355 0.01843991 1.75308646 +H 0.97401937 1.52777581 0.36374579 -0.51346223 -0.53140468 -0.29323796 +H -0.42339826 1.99438112 -0.65432323 0.05321532 0.22145243 0.11890580 +H 1.11823027 -0.91224064 0.51740227 0.14785514 -0.26339022 0.43811813 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.547557975149 pbc="F F F" +C -0.38306654 0.15427663 0.42471816 1.75385820 -0.08427441 -3.06856149 +C 0.03455125 1.03263180 -0.76720901 0.95004783 0.25341717 -1.31113635 +O 0.30772396 -1.09919676 0.41094366 -0.65715378 1.32141275 2.33706533 +H -0.04170590 0.69792344 1.23253776 0.69585275 1.05371227 2.93885079 +H -1.46460573 0.21889941 0.36351430 -1.09913849 -0.87125429 0.40713587 +H 1.08797518 1.16360182 -1.10872184 0.58758078 -0.69402192 1.12550485 +H -0.32010174 0.58108025 -1.69062847 -0.92592491 -0.17355549 -0.76405678 +H -0.21114236 2.10786423 -0.79636413 -0.98093064 0.07729952 0.45771833 +H 0.21691480 -1.46622056 -0.44224599 -0.32419174 -0.88273566 -2.12252053 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.605193940934 pbc="F F F" +C 0.18472593 -0.14542283 -0.50880493 -3.38348955 3.41154338 -1.79066936 +C 0.48297220 1.18468548 0.17172264 1.98312406 -0.71126785 1.65947348 +O -0.63547522 -0.93415035 0.27665796 0.60008828 -2.07938434 1.31376649 +H -0.52070374 0.27637859 -1.33553913 0.68955005 -0.93410184 0.32173181 +H 0.90122749 -0.69221322 -1.05038771 2.05894962 -0.85666569 -0.72218178 +H 1.21269472 1.02895118 0.99847401 -0.06846747 -0.27687211 0.42289848 +H 1.01919174 2.01744192 -0.31204734 -0.54278289 0.05139061 -0.96830431 +H -0.44144526 1.46459575 0.68014122 -0.42428971 0.53494874 -0.03870324 +H -0.04117221 -1.65248792 0.64456780 -0.91268233 0.86040916 -0.19801167 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.323351018911 pbc="F F F" +C -0.32030720 -0.49687220 0.15580984 1.65707336 3.31156677 -3.97121801 +C -0.93286488 0.94810090 0.08898869 0.45385247 -0.39869128 -0.93882989 +O 1.13778723 -0.37425879 -0.20103973 -0.84169729 -3.09665003 -0.44515689 +H -0.37100593 -1.06016503 1.00045846 -0.55482358 -1.51800260 3.66500194 +H -0.90430508 -1.02916568 -0.61399572 0.12197590 -0.51083800 -0.35295988 +H -1.73989647 1.12207184 0.79383771 -1.29546552 -0.56874045 0.13997342 +H -0.28949004 1.74895239 0.51747582 0.72963217 -0.21936855 -0.70679470 +H -1.27049469 1.15672911 -1.02228806 0.63394159 0.00803033 2.00048318 +H 1.44659701 -1.37605641 -0.40135143 -0.90448910 2.99269382 0.60950083 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.521868952494 pbc="F F F" +C -0.24806093 0.21961062 0.47980091 1.41514764 -0.57482373 -1.66980706 +C -0.48813676 0.76114674 -0.97617822 0.35891748 0.12326999 1.38539523 +O 0.65183357 -0.89347267 0.52243910 0.91564553 -1.31999972 -2.42899073 +H 0.28734785 1.05076353 0.97887837 -0.47610244 0.01997876 0.82180111 +H -1.18643452 -0.17193659 0.95923429 0.07999013 0.99203185 -0.03567628 +H -0.57107517 1.85640561 -0.89409574 -1.08034577 0.27989738 0.00014892 +H 0.39895960 0.78319247 -1.66147442 -0.13946347 -1.02916620 0.30075258 +H -1.37855463 0.22412014 -1.31554233 -0.20571522 0.27749046 -1.01945118 +H 0.87457040 -1.24841644 -0.44499218 -0.86807383 1.23132126 2.64582736 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.712541862862 pbc="F F F" +C -0.29991694 -0.48363050 0.07664488 -0.63612893 -0.24649899 -1.33512583 +C -0.92647471 0.92290095 0.12013078 -0.21350088 -0.83670667 -2.50972021 +O 1.10981781 -0.36875509 -0.14126729 -0.23697305 0.44439281 -0.72418523 +H -0.34508824 -0.87429873 1.06267583 -0.76550586 -1.11644608 1.62486560 +H -0.94015053 -1.19512309 -0.66697230 1.53063850 1.17401881 1.25887131 +H -1.71116638 1.05870857 0.86348680 -0.27649864 0.03649271 0.43736989 +H -0.09953546 1.61053558 0.21264399 0.57235064 0.78157423 0.54247580 +H -1.34956814 1.13203577 -0.91729562 0.09613445 0.10305520 0.86931593 +H 1.44176460 -1.11435850 -0.65694708 -0.07051613 -0.33988206 -0.16386726 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.7215553473 pbc="F F F" +C -0.43190868 0.16925187 -0.37631773 0.16898787 -1.07918261 0.09181860 +C -0.54079398 0.12786519 1.18403018 -0.06332871 -0.00402722 -1.13622358 +O 0.86801445 -0.25410361 -0.69398939 1.30812379 -0.60581495 0.14468754 +H -1.15519917 -0.57742419 -0.80473423 -0.31136944 0.60256368 -0.10987916 +H -0.51936086 1.19844108 -0.85201944 -0.87645080 -0.38156217 0.77997166 +H -1.47249029 0.66815210 1.45940833 0.50008724 0.15015597 0.52630865 +H -0.44376436 -0.83955103 1.74325361 -0.74958954 -0.28400652 -1.00595278 +H 0.42891603 0.50883881 1.48441232 0.35475661 1.45560535 0.62540234 +H 0.97340784 -0.46694995 -1.63914453 -0.33121708 0.14626841 0.08386669 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.902298551744 pbc="F F F" +C -0.32968389 0.16902674 0.34482876 -1.80297225 -0.99239396 1.71711198 +C 0.08091423 1.06956226 -0.75586612 0.40943032 0.65038534 -1.03494172 +O 0.26753774 -1.10516724 0.40518191 1.02630256 0.12531885 0.39103309 +H -0.14620249 0.62382435 1.32524451 0.32129195 0.29933981 0.51569662 +H -1.47134760 0.03029682 0.38726450 0.71767540 0.31523926 -0.43606917 +H 1.11958183 1.54047284 -0.64694116 -0.80763859 -0.80099553 -0.13989907 +H 0.02654013 0.36484068 -1.64836645 0.10642962 1.27902779 0.00798184 +H -0.64026296 1.94905071 -0.76933243 0.42791481 -0.73481048 -0.50961411 +H -0.17166174 -1.72639543 -0.18151292 -0.39843386 -0.14111109 -0.51129941 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.631791405638 pbc="F F F" +C -0.46929274 0.19707092 -0.35455181 4.10717861 3.22012011 -0.76735325 +C -0.49582346 0.14634200 1.11556435 -2.77298146 -2.37454904 0.98714217 +O 0.86721703 -0.34430588 -0.67243777 -0.53340515 0.49115631 -0.62552909 +H -1.20919566 -0.32360040 -0.87928883 -1.88686115 -1.43323705 -0.88150045 +H -0.53651892 1.33990017 -0.75912611 -0.00427071 -1.97525741 0.84717091 +H -1.51836581 0.30515939 1.49376068 -0.56748950 0.14515080 -0.02239545 +H -0.27158311 -0.86988556 1.55063158 0.16969775 0.31870336 -0.63510250 +H 0.05332616 0.82488126 1.68190854 1.88027728 1.84762359 0.73116691 +H 1.21610327 0.09520007 -1.48232641 -0.39214571 -0.23971061 0.36640073 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.836092977303 pbc="F F F" +C 0.53569887 0.19931964 -0.18179723 -0.86446426 -1.48735977 0.81303056 +C -0.72701587 1.04878312 -0.29548182 1.04728343 -0.04728065 -0.00409032 +O 0.22360968 -1.15708235 0.38569645 2.41867782 1.30907721 -2.57460310 +H 0.89057953 -0.01172961 -1.21130397 0.50905114 -0.00643331 0.23469742 +H 1.29218027 0.76745819 0.45708938 -0.25135108 -0.61101691 -0.61867571 +H -1.57121413 0.45094597 -0.69019262 0.07130381 0.42288295 -0.64851384 +H -0.99718229 1.30702191 0.70578987 -0.64457717 0.37166594 1.49728238 +H -0.44953974 2.04439529 -0.73252595 -0.60047194 -0.51413457 -0.47918931 +H -0.43550093 -1.06530095 1.03614095 -1.68545177 0.56259916 1.78006191 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.69427375715 pbc="F F F" +C -0.48479267 0.10813953 -0.35964863 0.46196214 -2.78594780 -0.13304980 +C 0.43784533 1.16164988 0.01548451 -0.26809221 2.35303656 2.94078585 +O 0.07421104 -1.14963852 0.30929398 -0.78000339 2.56296330 -0.95630919 +H -1.48591623 0.41038130 -0.02262920 -0.58286620 -0.42364595 0.37859049 +H -0.58982591 0.01594598 -1.47485981 0.32911865 -0.44078483 0.20924462 +H 1.46200792 0.89290844 0.19365589 1.10735404 -0.67168710 -0.31784086 +H 0.40066666 2.05213264 -0.58299117 -0.01312595 0.80599288 -1.10747622 +H 0.11457970 1.59209476 1.03663804 0.39085121 -0.55631636 -0.78430531 +H -0.52105176 -1.84725112 0.04173927 -0.64519835 -0.84361086 -0.22963960 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.60741792625 pbc="F F F" +C 0.19446825 -0.31806896 -0.33958458 -0.12848995 0.21448494 2.51394124 +C -1.30359571 0.02608643 -0.46012777 1.32527963 -0.93891536 0.09670760 +O 1.02750708 0.26106063 0.73406022 -1.11181491 -1.49348568 -1.12857814 +H 0.20131348 -1.32851691 0.00246668 -0.14167292 -1.59478260 0.50644188 +H 0.68005918 -0.45520504 -1.28416133 0.85582843 0.75846432 -1.47074638 +H -1.54960116 0.81990791 -1.16068572 -0.37805195 0.62493357 -0.07055444 +H -1.74359098 -0.92315641 -0.76937337 -0.34822257 -0.39976189 -1.03984472 +H -1.76933848 0.03278042 0.51681206 -0.22437351 1.03663438 0.93682433 +H 1.08663190 1.18806798 0.57237689 0.15151778 1.79242836 -0.34419143 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.636290660248 pbc="F F F" +C 0.19082221 0.49850805 -0.32421522 -0.33634478 0.05586690 3.31152954 +C -1.34559891 0.00098235 -0.22650630 2.83028181 0.51138858 -0.56914735 +O 1.05155413 -0.39270306 0.51182632 -0.78212532 2.08975201 -0.52121143 +H 0.55439368 0.56180087 -1.34960365 0.04474035 -0.07551836 -0.75589307 +H 0.38245001 1.50898409 0.18065494 -0.32921069 -0.81087479 -0.59893236 +H -2.15418706 0.65011318 -0.58599562 0.10758055 0.22425781 -0.68230884 +H -1.11724154 -0.88234108 -0.82850417 -1.36189221 -0.84741907 -0.27844964 +H -1.60739622 -0.25376621 0.79403384 0.16223450 -0.33064449 0.76885164 +H 1.00970774 -1.30474250 0.22745354 -0.33526415 -0.81680859 -0.67443849 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.900480995961 pbc="F F F" +C -0.38470207 0.29961010 -0.25817512 0.02615378 -1.19782862 -1.95145788 +C -0.51787214 0.02548699 1.19132686 -0.23339906 -2.37742806 1.53702100 +O 0.79639665 -0.29083621 -0.90655815 -0.34786703 0.83511377 1.57882191 +H -1.23454113 -0.11652459 -0.83580192 -0.12773193 -0.41684621 0.07416874 +H -0.54368412 1.35094696 -0.48506931 0.65502439 1.21537023 -0.01240830 +H -1.32519859 0.54658789 1.74416602 0.23879566 0.62239754 -0.23547179 +H -0.80618604 -1.07417980 1.44539671 0.62776055 1.08555385 -0.65957730 +H 0.47519408 0.16581402 1.66914654 -0.15667866 0.32628004 0.36821017 +H 1.54708371 -0.13148026 -0.26722575 -0.68205764 -0.09261250 -0.69930656 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.7748841670755 pbc="F F F" +C -0.23101230 -0.47660295 0.24881311 -0.12777677 -1.62486385 -0.06564466 +C -0.95448342 0.80378966 0.11254848 -0.42401763 2.63896930 -0.71468202 +O 1.08355085 -0.29371347 -0.29353141 0.42001329 -0.64004771 -0.24194716 +H -0.26685125 -0.70946051 1.36852963 0.73728156 -0.22506211 -0.76254965 +H -0.77136871 -1.35298274 -0.25768051 0.36039674 0.72961541 0.37200430 +H -1.93272122 0.92907249 0.64734981 -0.15740458 -0.74435652 -0.71882469 +H -0.41289113 1.59393402 0.71997252 0.27689402 -0.36195730 -0.77996642 +H -0.95982848 1.13698639 -1.01011194 -0.34416377 -0.25651648 1.69316544 +H 1.26954235 -0.83561370 -1.11474405 -0.74122286 0.48421931 1.21844491 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.382154704302 pbc="F F F" +C -0.00541020 0.49555456 0.26353696 1.27498524 0.80635134 -4.59034871 +C -1.25829420 -0.18617284 -0.18625681 -1.55409617 -2.54505366 2.47418390 +O 1.18008887 -0.21834393 -0.05533527 0.92002294 0.79323696 1.64306742 +H 0.16642327 1.55195414 -0.18143886 -0.77338048 -0.81360859 0.39578845 +H -0.05324057 0.62258469 1.27743407 0.04122040 0.34404324 3.53503165 +H -1.17028585 -1.29893594 0.18632394 0.54747310 0.98065790 -1.34489757 +H -2.04126376 -0.09529750 0.65461273 0.02392772 1.09423488 -1.41698942 +H -1.64747575 -0.15192348 -1.23305544 0.18941246 0.19097611 0.47730207 +H 1.07128228 -0.85064834 -0.74639656 -0.66956516 -0.85083818 -1.17313779 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.896978884895 pbc="F F F" +C -0.06844843 -0.16115808 0.54756752 -1.40809094 0.12148775 -1.33283349 +C 0.81322934 1.03308564 0.14619946 0.83514251 -1.04249141 1.00746804 +O -0.74165438 -0.77309674 -0.61473708 -0.92228397 1.50747830 1.52056805 +H 0.51395054 -0.98924089 0.92378811 0.78269369 -0.43178669 1.06192608 +H -0.87281100 0.13535781 1.31333612 0.83470471 -0.31248165 -0.80600532 +H 1.58795991 1.14663948 0.94797612 -0.34830659 0.36367783 0.00003857 +H 1.44834027 0.85973161 -0.75302583 -0.50018901 -0.09070284 -0.11881828 +H 0.22057024 1.93594005 0.06672947 -0.23689484 0.75132442 -0.29046688 +H -0.00132159 -1.20824522 -1.00784477 0.96322443 -0.86650566 -1.04187671 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.621462017683 pbc="F F F" +C 0.33542237 -0.16436908 -0.41866879 -1.33282248 -3.09080458 -2.72887181 +C 0.37722672 1.19834465 0.11666744 0.41138662 1.19646187 -1.47203594 +O -0.61087028 -0.90386684 0.33738010 -0.32350258 -0.65286918 1.15129462 +H -0.20751250 -0.16227755 -1.45901359 1.25484115 0.69948140 0.67210953 +H 1.23669913 -0.84157482 -0.61924455 0.03866035 1.14284355 0.48366961 +H 1.00048782 1.45321506 0.95970877 0.18288165 -0.27491802 1.16580562 +H 0.72669805 1.89163729 -0.67146970 0.07504317 0.08584536 -0.20150822 +H -0.69173725 1.38229608 0.20826034 -0.48115322 0.67925473 0.78081879 +H -0.86104512 -1.69832964 -0.17492468 0.17466528 0.21470493 0.14871775 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.914055978322 pbc="F F F" +C -0.28155743 -0.50740793 0.02373320 1.61646755 -1.79661515 -1.32049378 +C -0.92070013 0.74886584 0.45175847 -1.44537925 -0.14059830 0.03053129 +O 1.07774846 -0.27060835 -0.47144876 -0.26819387 1.28031848 1.80047627 +H -0.24824510 -1.28834622 0.82683016 -0.18822950 0.09766452 -0.04616962 +H -0.67064426 -0.96896304 -0.90786222 -0.91188328 -0.09057418 0.38158027 +H -1.96254327 0.71703901 0.84062841 0.07605753 -0.51517283 0.01061650 +H -0.33240278 1.17029036 1.24057325 0.77207488 0.85258242 0.97531587 +H -0.97267061 1.39983558 -0.39770288 0.18138193 1.11279326 -0.86134906 +H 1.40422640 0.38687604 0.21501206 0.16770401 -0.80039826 -0.97050775 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.758690149835 pbc="F F F" +C -0.00026256 -0.09191000 -0.58711635 0.89304907 0.26493751 2.08155461 +C -1.27833579 0.02922577 0.26463244 0.55329495 1.29385781 -2.07566905 +O 1.15327228 0.08528432 0.28559055 0.35280911 -1.26264811 -0.33655860 +H 0.10093652 -1.04245172 -1.13804070 -0.23462980 -0.01529113 -0.39748296 +H 0.06723112 0.78896779 -1.21824952 -0.12345583 0.25691716 -0.99233514 +H -1.90322613 -0.82789830 0.25984139 -0.88583574 -1.39145291 0.41833811 +H -1.03144460 0.44988918 1.21778347 0.37189148 -0.06133055 1.31436412 +H -1.82808785 0.84848975 -0.21524191 -0.73569884 0.13872829 -0.13628466 +H 1.52317759 -0.82529528 0.40337024 -0.19142445 0.77628187 0.12407351 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.666911453356 pbc="F F F" +C 0.53432442 0.17907356 -0.12373586 -1.27463058 1.13385554 3.18498715 +C -0.74323011 1.02960991 -0.36600531 1.89118832 2.01887799 2.14415894 +O 0.15418097 -1.09265115 0.46581901 1.24763728 0.31069458 -0.81876993 +H 1.06950721 -0.02643754 -1.01313982 0.74541001 0.04748186 -1.92957526 +H 1.27445132 0.70168278 0.58280096 -0.58269553 -0.13343444 -0.53663009 +H -1.26272069 0.50512634 -1.06163108 -2.41659847 -1.96561140 -2.59922060 +H -1.43275586 1.27557445 0.49058045 0.69115776 -0.75557209 0.03237246 +H -0.60514373 2.04973898 -0.79980672 0.65317905 -0.29826416 -0.06905646 +H 0.99763995 -1.56591059 0.24287883 -0.95464784 -0.35802793 0.59173383 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.271835249856 pbc="F F F" +C 0.20150284 -0.50455971 -0.37929537 1.70822722 -0.22061435 3.23355150 +C -1.20091662 0.03394286 -0.35093331 1.16147845 1.18308303 -0.79185808 +O 0.93939032 0.37940809 0.63433430 0.89200371 -2.08229627 -1.79435602 +H 0.35627951 -1.65344905 0.11971830 -0.52529722 2.62880269 -1.74112584 +H 0.62431613 -0.40160691 -1.42835225 0.21053547 -0.22800725 0.89679044 +H -1.02281108 1.20083179 -0.40115646 -0.81838354 -1.76636256 -0.17367186 +H -1.68089934 -0.35300716 -1.26248941 -0.93690146 0.17325976 0.12343690 +H -1.62426927 -0.24716084 0.61018977 -0.87725905 -0.01190133 0.30437151 +H 0.34420985 1.03831975 0.99453792 -0.81440353 0.32403629 -0.05713857 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.7482230046635 pbc="F F F" +C 0.15965818 0.48336125 0.30717649 -0.81548056 -0.25712701 -0.71700378 +C -1.31575160 -0.20162176 0.31010419 1.34615361 3.24737957 -1.40510182 +O 1.07969643 -0.20363768 -0.53981183 0.09880213 -0.12093532 0.19746074 +H 0.28694848 1.51152288 -0.15545486 -0.98144317 -0.17027301 1.06271263 +H 0.48647281 0.44346704 1.37561681 0.18791587 0.34527917 -0.09276060 +H -2.10535764 0.41812267 0.84395359 0.75578673 -0.72748000 -0.10816511 +H -1.62479694 -0.27441430 -0.75841604 -0.11284735 -0.13562646 0.17039010 +H -1.11453443 -1.16879672 0.69504875 -0.28824236 -1.60050902 0.87359492 +H 0.70797161 -1.05621846 -0.78768771 -0.19064495 -0.58070791 0.01887293 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.581145284137 pbc="F F F" +C 0.51802836 -0.34014589 -0.11176547 -3.75730226 0.84263553 -0.75194370 +C 0.23020235 1.04360921 -0.65168071 0.52770738 0.46920412 1.70157557 +O -0.65865295 -0.68170402 0.64416608 0.25352315 -1.01179119 0.14708289 +H 0.55407654 -1.11346819 -0.86228881 0.40298981 -0.60804559 -0.83206855 +H 1.39814412 -0.22950801 0.40326503 2.93386927 -0.56069670 2.05462441 +H 0.39504922 1.75199467 0.24787370 -0.03788260 -0.29934469 -1.50970385 +H 0.66763973 1.30913380 -1.59584499 1.18890298 0.60817378 -0.69752592 +H -0.80803361 1.02521451 -0.85670243 -1.88979000 0.23537326 -0.27326028 +H -0.66880787 -0.30645948 1.53590436 0.37798222 0.32449148 0.16121943 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.544385535173 pbc="F F F" +C -0.44144118 0.16541241 0.25678958 0.09499268 -4.15404876 2.10323190 +C 0.13984195 1.06436097 -0.68357584 -0.84222426 4.17315751 -0.26730169 +O 0.25592062 -1.13890414 0.43601405 -1.87048440 1.49373739 2.43039501 +H -0.38210709 0.62861236 1.24800441 -0.33742568 0.01271915 0.57980345 +H -1.50276554 -0.15028362 0.03648554 0.29315044 0.81173765 -0.00965671 +H 1.19224702 1.34778968 -0.67020492 0.69198113 -0.28022761 0.61959457 +H -0.10485838 0.85696883 -1.68179955 -0.43402540 -0.61980402 -2.28918633 +H -0.43616640 2.06394237 -0.45650080 0.91397364 -1.04940264 -0.62608106 +H 0.76422212 -1.32437392 -0.31137319 1.49006190 -0.38786868 -2.54079910 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.135749778308 pbc="F F F" +C 0.40583215 0.03863944 -0.35230106 0.36735070 -2.10640593 -1.46513587 +C -0.69513628 1.04324270 -0.36347692 3.12977645 1.50580518 0.63960203 +O 0.26523883 -1.02624490 0.61333002 0.54545185 1.83317861 0.36477425 +H 0.23220201 -0.56817295 -1.26730787 0.80411268 0.33165170 -0.52158265 +H 1.39396930 0.67450175 -0.49490663 -0.75901444 -1.58951169 0.91841014 +H -0.01589852 1.82075176 -0.92237569 -2.63173365 -0.10679045 0.43474562 +H -1.64210007 0.65810495 -0.62581351 -1.57453526 -0.30758817 -1.42303064 +H -0.84062462 1.29433137 0.68715978 0.04895927 1.10391267 0.72859715 +H 0.10860299 -0.48285771 1.41690466 0.06963239 -0.66425193 0.32362003 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.681087148773 pbc="F F F" +C 0.09174475 -0.41247464 -0.37707315 2.65433817 0.25606042 1.71810684 +C -1.23944132 -0.38354706 0.39533598 1.98558754 -0.37192007 1.83975812 +O 1.01780533 0.71662291 -0.08400654 -1.64106577 -0.06512936 -1.34169089 +H 0.77086103 -1.32840942 -0.22595145 -1.25774043 0.30827105 -0.04401524 +H 0.03863231 -0.24805625 -1.43094809 -0.80133707 -0.31066239 -1.45718267 +H -1.07604003 0.18851735 1.35307925 0.28160228 -0.47310237 -0.18817530 +H -1.93241626 0.25245641 -0.05575242 -1.82135066 1.14171479 -1.49505678 +H -1.69992118 -1.34293881 0.71168534 0.16269741 -0.06736071 -0.44869915 +H 1.41795025 0.58717644 0.76373230 0.43726849 -0.41787136 1.41695513 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.530069362327 pbc="F F F" +C -0.32538361 -0.47348358 -0.13468486 0.88545660 1.57309128 -3.56835121 +C -0.86257726 0.64201611 0.65444970 -2.19390091 3.25290585 0.24807601 +O 1.07681185 -0.24870881 -0.45146002 -0.47123097 0.28401130 0.08842490 +H -0.23719549 -1.41880524 0.27175368 -0.57760212 -2.62825931 1.70504877 +H -0.90260679 -0.58122550 -1.12678298 0.23309876 -0.02317583 0.88990533 +H -1.97539604 0.78775374 1.00604067 1.39677561 -0.85630249 -1.06771605 +H -0.34204174 0.87279858 1.54071709 1.30419499 -0.52854396 2.13777607 +H -0.58553085 1.66346659 0.18769929 -0.68193948 -1.07897898 -0.41132373 +H 1.10499790 0.61410936 -0.90680058 0.10514751 0.00525215 -0.02184009 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.840714080641 pbc="F F F" +C -0.31544407 -0.41116813 -0.23334268 0.80197517 -0.10512278 0.52456857 +C -0.87306394 0.70621782 0.67863938 -1.02203565 0.30516516 -3.53718043 +O 1.07471535 -0.31666582 -0.38331853 1.18187389 0.67648087 -0.66326652 +H -0.28228595 -1.35440158 0.30865422 -1.15015161 -0.74669813 0.55161438 +H -0.81218342 -0.63012849 -1.21844629 -0.34968527 0.51875305 0.31761625 +H -1.85330997 0.36071470 0.97157484 -0.85268670 0.04819977 0.89374296 +H -0.17743318 0.91783847 1.43938179 1.05553251 0.03384817 1.77050497 +H -1.03406205 1.69800533 0.12277875 0.16376791 -0.92098993 0.30580043 +H 1.26129999 0.51718615 -0.84558206 0.17140975 0.19036382 -0.16340060 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.749322846944 pbc="F F F" +C 0.16737817 0.07484832 0.58635485 0.65374542 0.50102158 -1.41295634 +C -1.28418135 0.20904073 0.05909077 1.65620299 0.42077336 1.07303793 +O 0.96403713 -0.27465724 -0.60912513 -0.62733627 0.79501067 1.32251148 +H 0.67196867 1.01071560 1.15245422 -1.35100821 -1.33239696 -1.05350700 +H 0.27424090 -0.77742227 1.26605841 -0.25439424 -0.36081835 0.67982299 +H -1.93415203 0.19302524 0.93714843 -0.78933243 -0.25414201 0.01179695 +H -1.37066064 1.16440191 -0.43806791 -0.22595088 0.92781636 -0.37232101 +H -1.45353867 -0.53822439 -0.72862295 -0.20694929 -0.53162579 0.28221996 +H 1.81656206 -0.07710795 -0.21129007 1.14502298 -0.16563890 -0.53060506 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.6512425346145 pbc="F F F" +C 0.16483481 0.48743169 -0.17867362 -1.61337498 -1.94978949 -0.81748402 +C -1.29236366 -0.05015758 -0.25376272 -1.06626836 1.89680233 -1.63752793 +O 1.07916941 -0.34269743 0.43330011 1.10957131 0.07214112 1.05748964 +H 0.43592204 0.67570230 -1.19664877 0.55102030 0.04419810 -1.78322926 +H 0.28191255 1.43165019 0.24284129 -0.26641806 2.45957668 1.46855173 +H -1.76720312 0.20430358 -1.30039387 0.66342742 0.18780491 1.53015045 +H -1.34224890 -1.11409452 -0.36179619 0.32687834 -1.57778797 0.34845247 +H -2.05842452 0.26580241 0.50224248 0.59345164 -0.08065481 -0.01939368 +H 0.75473333 -1.23569865 0.38877277 -0.29828761 -1.05229086 -0.14700951 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.281476423174 pbc="F F F" +C 0.18740274 -0.38675803 -0.37832309 -1.56344033 2.19774352 0.04605017 +C 0.54015339 1.07917919 -0.44331746 -0.92380735 0.49611525 0.61214264 +O -0.66534538 -0.61937238 0.75007889 -0.37327849 2.47613490 -2.35890500 +H -0.38228761 -0.55214475 -1.26530734 -1.38764870 -0.16558429 -1.35457767 +H 1.02055342 -0.92568406 -0.68156510 2.55396063 -2.51727997 0.85224375 +H 1.29458708 1.49924582 0.25992593 -0.12393822 -0.35992114 0.01456479 +H 0.71477258 1.46950441 -1.44939846 0.29935770 -0.06027084 -0.50700973 +H -0.47133561 1.40328052 -0.16296216 -0.05038320 1.33161643 0.25386166 +H -0.28563028 -1.31512832 1.18377043 1.56917796 -3.39855396 2.44162940 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.384897280103 pbc="F F F" +C 0.06696297 0.23805172 -0.48175377 3.00478747 -0.33472339 2.04929893 +C -1.29948236 -0.15902558 -0.20773965 -3.16920212 -0.98508755 0.94470415 +O 1.17253185 -0.06829764 0.56529792 -1.00419070 0.41971700 -2.95076127 +H 0.40049614 -0.33976931 -1.32002532 0.83800606 -0.09446534 -1.17289081 +H 0.00142256 1.31134657 -0.64552848 0.86120024 0.72030981 -0.47206457 +H -1.88012557 -0.70571096 -1.04052412 0.87229044 0.43892422 0.90581455 +H -1.38903037 -0.72234078 0.74209534 0.03782763 -0.66401651 -0.16110733 +H -1.89994056 0.72381796 0.05236600 -0.42457808 0.33539579 -0.13883381 +H 0.84096945 -0.12641259 1.45449920 -1.01614094 0.16394599 0.99584022 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.928630897748 pbc="F F F" +C 0.49652414 0.12590634 -0.18095097 -0.71808169 0.03941672 -0.90359595 +C -0.71401313 1.11268991 -0.26382358 -1.59998277 -0.04873456 -0.94042336 +O 0.24680425 -1.15132774 0.37247459 -0.05274481 -0.18342812 -0.51913120 +H 0.75521149 -0.14121882 -1.23918108 0.16714835 0.36494986 0.26302137 +H 1.39889824 0.61804970 0.25739730 -0.14339253 0.12577301 0.13705265 +H -1.65145903 0.72664682 -0.84623312 1.59350369 -0.05355054 0.30514382 +H -1.24464336 1.31246079 0.68544046 0.54569796 0.17595762 0.61237383 +H -0.52316306 2.12696307 -0.75468966 0.32698751 -0.92268038 0.52046602 +H -0.06182987 -1.12817542 1.28481265 -0.11913576 0.50229639 0.52509282 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.760097097615 pbc="F F F" +C -0.10842446 0.21722905 0.46053118 -2.42786700 0.34376098 0.33625058 +C -0.22100857 1.01524740 -0.83070165 0.80329132 -1.07609533 -2.15473723 +O 0.33822739 -1.12064033 0.38287684 -1.39811490 -1.22029585 -0.65977697 +H 0.62586846 0.74283448 1.03088825 1.13381990 0.40866063 1.03862951 +H -1.12262592 0.39399085 1.06744752 1.47101521 -0.62911517 -0.80569077 +H 0.57309612 0.69274326 -1.58162843 -0.50719341 -0.31905396 0.56909598 +H -1.16684566 0.97687682 -1.39698431 -0.37055008 -0.37699132 0.10401910 +H 0.02878973 2.06692595 -0.83195399 0.02524788 1.10406359 0.97416833 +H -0.38252644 -1.77283358 0.04567026 1.27035108 1.76506641 0.59804147 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.639320787604 pbc="F F F" +C -0.33109146 -0.38061759 -0.11509299 1.25354475 0.13987012 -1.56938997 +C -0.79848800 0.71322448 0.78158112 2.41343951 2.54592953 -1.11676701 +O 1.04375127 -0.32736712 -0.57621080 -0.74574744 -0.78750572 1.75614273 +H -0.47807553 -1.28727759 0.48147470 0.19786682 -0.72167630 0.00868550 +H -1.02285353 -0.45431957 -0.98075479 -0.00751719 -0.12543167 -0.22445970 +H -0.49730603 1.83368069 0.56265030 -0.97532363 -1.77453121 -0.38338442 +H -1.80794763 0.47009812 0.85011741 -2.80406189 0.39393057 0.57471631 +H -0.33550282 0.57694172 1.71575497 0.73538501 -0.34028644 2.12455067 +H 1.03301728 0.09242206 -1.42476806 -0.06758594 0.66970112 -1.17009407 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.752104527966 pbc="F F F" +C -0.39848889 0.31031735 -0.28098890 0.66121375 0.05046681 -1.91650850 +C -0.49950081 -0.00716713 1.23617871 -1.53985585 -1.60367924 -1.78346734 +O 0.79996144 -0.28434872 -0.90980650 -1.86862478 0.28097061 0.13682994 +H -1.27326467 -0.08120415 -0.89703269 0.47964007 -0.11662790 0.79559863 +H -0.42668037 1.42494050 -0.63852015 0.13482582 -0.96201040 1.31113260 +H -1.28925573 0.62730596 1.61687149 -0.86251608 0.37161457 0.53537744 +H -0.83263651 -1.14113400 1.41618064 0.99877009 2.09273069 -0.22626749 +H 0.38047110 0.31521771 1.76865234 1.05819314 -0.13542144 0.52059195 +H 1.44281948 -0.24541928 -0.20658484 0.93835383 0.02195625 0.62671278 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.269299890719 pbc="F F F" +C 0.33630467 -0.22205026 -0.38351243 -0.35793542 1.05328501 2.95300657 +C 0.28188967 1.34298319 -0.00340383 0.47562874 -1.46377647 -2.11047712 +O -0.56083275 -0.98651617 0.37428246 -1.15897919 -0.11787982 2.63554495 +H 0.07572865 -0.63000266 -1.30151868 0.21002634 0.65907444 -3.60535202 +H 1.37168641 -0.44726275 -0.14707336 1.02083346 -0.74401148 0.09045309 +H -0.03897816 1.64029451 0.99297422 -0.27468539 -0.49916406 0.66592772 +H 1.31741056 1.70893291 -0.15734189 -0.01320128 0.11983242 0.11809595 +H -0.31894792 1.87451542 -0.74288858 -0.54743911 0.42070703 -0.21992545 +H -0.87204261 -1.84577945 0.02525367 0.64575180 0.57193289 -0.52727374 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.538628996019 pbc="F F F" +C -0.39614897 -0.50341940 -0.03579898 2.78451790 0.49551037 1.68626943 +C -0.81507821 0.84321811 0.49950456 -2.31149950 2.51786495 -0.93296366 +O 1.10846689 -0.32089765 -0.36815010 -2.30608728 -0.93934586 0.04923716 +H -0.62681122 -1.28599409 0.74268277 0.78099501 -0.01381434 -0.27454079 +H -0.89641406 -0.81416980 -0.92324925 -0.88819740 -0.19439151 -1.30026156 +H -1.85177232 0.96853643 1.10748315 1.93635403 -0.78143297 -1.22209799 +H -0.04882289 1.38946263 1.10903756 -0.05974922 -0.67865998 -0.15247783 +H -0.95430970 1.51517712 -0.45478819 0.15724898 -0.61149390 1.49538588 +H 1.21512845 -0.72985746 -1.26294057 -0.09358248 0.20576324 0.65144937 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.909778446852 pbc="F F F" +C -0.00830577 0.02233836 0.56982034 0.26204235 -2.82927800 -0.08246883 +C -1.17597707 0.52319954 -0.26906140 0.21390413 0.34204359 -0.10938510 +O 1.06508123 -0.44490596 -0.28984571 -0.79877219 1.21884256 -0.57606907 +H 0.40566876 0.67677254 1.32107754 0.15587112 1.26318593 0.59621630 +H -0.30453205 -0.92097870 1.17440806 -0.26577276 1.11841200 -0.38047568 +H -1.85871139 1.27326284 0.20507996 0.03942839 -0.72102442 0.34295895 +H -0.80514155 1.10498315 -1.13028158 0.40311013 -0.06836226 -0.25743632 +H -1.69100689 -0.36723892 -0.68413561 -0.32327638 0.30317405 0.02926292 +H 1.45832683 -1.20682292 0.13080901 0.31346520 -0.62699339 0.43739689 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.544706151182 pbc="F F F" +C -0.29478774 -0.48334699 0.13933959 2.38104026 2.50964184 0.03178419 +C -0.87788257 0.89541246 0.21445323 0.26077932 1.47949667 -0.31936763 +O 1.09151521 -0.45318226 -0.29550247 -1.28777684 -3.69562430 1.26317148 +H -0.45200219 -0.92379323 1.14229735 0.45629846 -0.62854268 -0.04980743 +H -0.92500922 -0.92111732 -0.60449959 -0.48263896 -1.45354806 -0.93878685 +H -1.91213610 0.70857035 0.16336154 -2.45530855 -0.09716408 0.60683650 +H -0.68718408 1.59524691 1.07277265 0.30387354 -0.53755322 -0.33412304 +H -0.82097581 1.45311617 -0.75265568 0.76575176 0.01857818 0.14871888 +H 1.44393901 0.36979694 -0.54648341 0.05798107 2.40471565 -0.40842610 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.67380877191 pbc="F F F" +C 0.12780985 0.64323269 -0.08580610 -1.02384818 -2.62342996 0.13303931 +C -0.96953608 -0.24536203 -0.78258630 0.25050781 0.51167701 -0.18303186 +O 0.78938130 -0.27617324 0.81255195 0.14199529 1.38394925 0.40554785 +H 0.89036900 1.04840350 -0.74761213 0.13299200 0.51423798 -0.80389357 +H -0.36375741 1.40821347 0.47209751 -0.30950416 1.27152695 0.98042033 +H -1.88020103 0.07173896 -1.37562063 1.06243752 0.65372696 0.02644735 +H -0.30562501 -0.87165196 -1.38255436 -0.34991368 -0.85389548 -0.68652401 +H -1.45605798 -0.85319583 -0.00603120 0.19749576 -0.24847273 0.45805704 +H 0.61422766 -1.16227075 0.48962550 -0.10216241 -0.60931998 -0.33006245 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.75725119343 pbc="F F F" +C 0.04582905 -0.11223945 -0.59368656 0.94011761 2.27879166 -0.68122769 +C 0.81309570 0.97691491 0.23211744 -2.00598328 -0.54148973 1.26397382 +O -0.76298326 -0.84779738 0.29584430 -1.17635795 0.98656686 -0.18092952 +H -0.45934305 0.37287335 -1.49644688 -0.32292671 -0.39751073 0.68879116 +H 0.88391946 -0.65443319 -1.10965588 -0.61415731 -0.81670492 0.63606429 +H 0.17555173 1.79714713 0.72831506 0.24570339 -0.68038015 -0.91651888 +H 1.04999923 0.33650755 1.10769163 0.93067579 0.37251929 0.08831336 +H 1.65017596 1.45070504 -0.25805542 0.85034998 0.21847103 -0.34824632 +H -1.42520187 -0.15044990 0.64059559 1.15257847 -1.42026331 -0.55022017 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.363011451423 pbc="F F F" +C 0.24557669 -0.40205033 0.25882251 -0.88084137 -2.07201448 -3.04587639 +C -1.10533485 0.10319673 0.67778942 -3.10043583 0.09285969 -2.21971597 +O 0.79535683 0.22511055 -0.86204272 0.50789532 0.02548149 -1.06622563 +H 0.77694098 -0.39799669 1.14884794 2.35062024 0.15267483 2.23689007 +H 0.30652659 -1.54767056 -0.11309939 -0.78195403 1.90769815 1.02782892 +H -1.64446046 0.88293122 0.01453531 1.22311322 -0.80885478 -0.10745035 +H -1.91990047 -0.68015767 0.63680402 0.59266858 0.17760009 0.58327480 +H -1.14659796 0.65577347 1.58536248 0.20090041 0.26895486 1.82947257 +H 1.24646498 1.07352321 -0.74967988 -0.11196659 0.25560009 0.76180198 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.47730217368 pbc="F F F" +C -0.37876207 -0.27744116 -0.37429356 3.09832609 2.54199090 -2.64748387 +C -0.85267884 0.60765899 0.78787300 -0.16853947 0.91260350 -2.55292350 +O 1.09604451 -0.31528715 -0.30463173 -0.32453354 0.23926154 1.22054885 +H -0.68300015 -1.29163170 -0.52084860 -1.19222022 -1.28972456 0.34212925 +H -0.50899034 0.29540404 -1.45613442 -0.82343016 -1.07244621 2.25207260 +H -1.92368301 0.75835392 0.72022344 -1.10308045 -0.45368889 0.17195215 +H -0.57759570 0.36626195 1.80431000 0.54311127 -0.37174842 0.60216295 +H -0.55300434 1.63851675 0.44979368 0.53640393 -0.38971427 0.82871234 +H 1.52132546 -0.69864120 -1.09006167 -0.56603740 -0.11653359 -0.21717072 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.761316698623 pbc="F F F" +C 0.15729351 -0.37800393 -0.34095989 -0.90846654 0.13710762 1.75348390 +C -1.29504212 0.15728685 -0.33241961 1.09764108 0.33792025 1.98289976 +O 1.05681350 0.13366939 0.63423123 -0.91291183 2.90697558 -0.27274760 +H 0.19037004 -1.42173156 -0.12394184 -0.12787329 -1.68300937 -0.24353585 +H 0.54447011 -0.16191894 -1.29855081 0.74396129 0.04819329 -2.14253236 +H -1.11726808 1.25421136 -0.45589393 -0.79359743 0.04534656 0.50094476 +H -1.81613810 -0.14096879 -1.20622426 -0.74238407 -0.64491604 -1.55945229 +H -1.95600297 -0.17106185 0.55373193 0.98904695 0.78197198 -0.71868297 +H 0.93590345 1.14827029 0.48754309 0.65458385 -1.92958992 0.69962260 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.589796150448 pbc="F F F" +C -0.11274086 0.44130006 0.31225191 -0.25210374 -0.78947744 -2.15064234 +C -0.96253542 0.05157392 -1.00796378 4.36583548 -0.33478515 -0.78551640 +O 0.95766075 -0.43595455 0.70703677 0.17293369 0.10826456 -0.75129151 +H 0.14701358 1.51686355 0.19189304 0.56686082 0.00817390 0.02734626 +H -0.88313510 0.45463813 1.07955925 -0.03042701 -0.38641637 1.02040593 +H -0.73386289 -0.96953998 -1.38678642 -0.14767018 -0.42366688 0.80933470 +H -1.99256104 0.11598911 -0.87313510 -2.47380425 0.44922211 0.24635460 +H -0.59095851 0.56608493 -1.94842479 -0.55898393 0.47790242 0.78364320 +H 1.66430060 -0.63859880 0.00400361 -1.64264088 0.89078285 0.80036561 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.4075521658315 pbc="F F F" +C 0.26513297 0.44895669 0.19480686 -1.64857797 -1.52322276 0.93999435 +C -0.81283978 0.60918416 -0.92776000 -1.13035539 0.59269846 -0.11828297 +O 0.56771501 -0.97986110 0.65001221 -2.69466173 2.28930841 1.35427058 +H 1.15423886 0.90762218 -0.22081919 1.02326696 0.12980527 0.26162773 +H -0.11258795 0.94881439 1.15971839 0.69183812 0.11263441 -1.21704366 +H -1.02414065 -0.26577077 -1.56251580 0.02205529 -0.81590670 0.51433954 +H -1.82983926 1.05474109 -0.63348985 0.95681220 -0.71662099 0.18415394 +H -0.52837832 1.28269843 -1.75832649 0.63353582 0.54486333 0.25703003 +H -0.14530809 -0.98480969 1.43148446 2.14608670 -0.61355952 -2.17608948 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.704134793328 pbc="F F F" +C 0.12929119 -0.40030932 -0.35014479 0.25040527 0.63257402 2.44966837 +C -1.26216445 0.15734715 -0.34645011 -2.59275175 0.21757469 0.16059311 +O 1.06403661 0.14906727 0.63939299 -1.21789028 1.10378175 -0.16740006 +H 0.04711416 -1.45995975 -0.14828200 0.25599475 -0.96132957 0.21480834 +H 0.65040653 -0.26811487 -1.23822790 0.76682936 0.15135832 -2.92288876 +H -1.32026935 1.25183920 -0.31670089 0.49024362 0.71474003 -0.22875673 +H -1.92991419 -0.07695316 -1.30457616 1.23234276 -0.12696287 1.74404897 +H -1.84346296 -0.07025580 0.63988248 0.68514826 -0.26492748 -1.42620046 +H 1.00471017 1.15090307 0.51927079 0.12967795 -1.46680888 0.17612721 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.87048843871 pbc="F F F" +C 0.20759601 -0.28825749 -0.44848687 -0.85376538 0.78938751 -0.58968065 +C -1.32262016 -0.05284359 -0.16377295 0.51475395 0.88055942 0.66428252 +O 1.04953720 0.30720694 0.49987415 0.21542396 -0.47851275 1.69531905 +H 0.41724563 -1.40390795 -0.58525216 -0.04338712 0.82762101 -0.32883402 +H 0.45643604 0.37898438 -1.34131677 -0.24439377 -1.30048036 0.13468209 +H -1.40886023 0.83693304 0.51170429 0.36289385 0.02591118 -0.21684645 +H -1.86989158 0.30259219 -1.06724569 -0.12621642 -0.73087340 0.07981828 +H -1.84042304 -0.81863039 0.45558778 -0.00038495 -0.34405280 -0.63338387 +H 0.87154041 -0.10928960 1.38757833 0.17507594 0.33044019 -0.80535694 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.473128609215 pbc="F F F" +C -0.16731269 -0.21278229 0.50656204 2.33302350 -1.23072980 -2.18362641 +C -1.07222510 0.69916888 -0.25626966 -2.23431398 2.01410149 2.66345346 +O 1.10296819 -0.45386408 -0.25431328 0.18388366 0.66387012 0.47242134 +H 0.06356991 0.17557221 1.47670951 0.12805142 0.14426161 1.37836116 +H -0.55428451 -1.23563241 0.46233556 -0.80376959 -0.26232131 0.98961033 +H -1.61091721 1.52927302 0.44985371 1.07018395 -1.73711152 -1.07775796 +H -0.62292896 1.32436563 -0.98221968 1.19266250 0.69212084 -1.34053785 +H -1.91097120 0.17897143 -0.69227231 -0.62751563 -0.50384887 -0.63482621 +H 1.89716480 -0.56552417 0.33989534 -1.24220577 0.21965739 -0.26709786 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.542597619836 pbc="F F F" +C -0.44794902 0.17080476 0.37300239 1.40589053 -0.75546395 -3.43111606 +C 0.80235267 0.99228475 0.14376805 0.36823064 -0.86272712 1.72012603 +O -0.40220623 -1.02942836 -0.47692921 -4.01421371 2.36030456 0.19324480 +H -0.56719518 -0.09568366 1.37059515 -0.23336225 -0.70032513 2.71616500 +H -1.27357258 0.80096527 0.08386095 -1.25390512 0.04806998 -0.41415164 +H 1.56593778 0.23957227 0.08240166 1.23006317 -0.94947936 -0.47402571 +H 0.84911723 1.54027949 -0.79329471 -0.09329225 0.80553044 -0.16685745 +H 1.15885748 1.41816437 1.11497055 -0.41375306 1.07885911 -0.60117092 +H 0.42712807 -1.42378039 -0.44594311 3.00434205 -1.02476853 0.45778590 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.56045685997 pbc="F F F" +C 0.40179177 -0.23550430 -0.28277432 -1.88717951 -0.45457911 -0.45195746 +C -1.18235189 -0.19294028 -0.72785477 1.35654045 2.35589218 1.17729475 +O 0.75663399 0.41534604 0.90107578 1.47776122 0.93074475 -1.86624995 +H 0.73575391 -1.26746640 -0.34964212 -0.30822369 -1.63155397 0.86275334 +H 1.14495667 0.05307934 -1.00370607 0.13175623 1.58215627 -1.38451751 +H -1.58799932 0.91982552 -0.56486742 0.68901130 -1.99336919 -0.36974903 +H -1.34500331 -0.47841263 -1.77583472 0.18556285 0.00696790 -0.35635409 +H -1.81390803 -0.87721986 -0.11969597 0.24743138 0.08218349 0.17171453 +H 0.15610479 0.16113697 1.55338454 -1.89266023 -0.87844243 2.21706542 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.595633892318 pbc="F F F" +C 0.29777419 -0.03254618 -0.44169753 -0.05695926 -3.47087418 0.47068178 +C -0.56003846 1.08177637 -0.23713902 -1.34519114 3.48028364 -1.40122172 +O 0.29286448 -0.95726022 0.63238678 1.88625005 0.30891717 0.80041698 +H 0.01892292 -0.56770420 -1.34469902 -0.09009385 -0.38795111 -1.13550629 +H 1.34381295 0.11146748 -0.46357015 1.80787699 1.39033412 -0.73031022 +H -0.46132957 1.78348052 -1.09655368 0.24469902 0.02260052 -0.27630652 +H -1.66478898 0.99538322 -0.25421570 0.02868694 -0.77128411 0.54655583 +H -0.20899125 1.70567333 0.55765377 -0.00162473 0.60075450 1.48282285 +H -0.55219639 -1.33757655 0.65235319 -2.47364402 -1.17278056 0.24286731 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.695768334541 pbc="F F F" +C 0.15715497 -0.46287074 -0.39557845 -0.33222459 2.20043804 3.89869138 +C -1.24476969 0.20745549 -0.36326856 0.36578387 -1.56125335 -1.05828226 +O 0.99212112 0.18590209 0.69276384 -0.83888455 -3.61193800 -0.07883452 +H 0.07821174 -1.54192260 -0.13141633 0.13648649 0.25532004 0.07114589 +H 0.72908155 -0.35785599 -1.26183484 0.89336763 0.19513199 -2.50480744 +H -1.19055240 1.32816998 -0.52177993 -0.19264871 -0.82441566 0.40386702 +H -1.82731450 -0.26896802 -1.22427712 0.13444375 0.63883841 0.66198946 +H -1.70577981 -0.17858473 0.59190183 0.00888131 0.94564497 -0.47289345 +H 1.12717403 1.11031957 0.59339927 -0.17520526 1.76223352 -0.92087608 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.811062574529 pbc="F F F" +C 0.07234955 0.54041603 0.31915837 -0.14604077 -2.03268250 -0.81300917 +C -1.13637607 -0.36636880 0.28304926 -3.09794037 2.22181014 1.85459030 +O 0.95118706 -0.16836568 -0.56394912 -0.76546971 -0.21635167 0.15813416 +H -0.21075900 1.48103267 -0.10469398 -0.09318206 1.67439237 -0.26329566 +H 0.48082977 0.64010816 1.35065008 -0.03164124 0.10476323 -0.00913873 +H -0.78763167 -1.32532967 0.52568432 0.49913238 -2.23503944 0.09207334 +H -1.90341519 -0.11815782 1.14607576 1.15543219 -0.16263848 -1.15994659 +H -1.79145843 -0.33531093 -0.63357493 0.88024086 -0.08209175 0.20409779 +H 1.79193731 0.25472543 -0.50832878 1.59946870 0.72783810 -0.06350545 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.4664241760365 pbc="F F F" +C 0.10976311 -0.06474892 -0.51501078 0.01424798 -0.17165760 0.40502494 +C -0.38716318 1.35302118 0.02011937 2.12531707 0.00275597 1.15071329 +O 0.21424639 -1.16731159 0.47511505 -0.99267827 1.30329083 -0.60256913 +H -0.61561725 -0.20882560 -1.37752951 -0.10780793 -0.81195296 0.79499385 +H 1.04888684 -0.11520579 -1.06029925 0.92557483 0.83619862 -0.26626847 +H -1.30750633 1.09713201 0.58674337 0.02897588 0.49068785 0.08902072 +H 0.35097765 2.06978480 0.68033496 -1.36540017 -2.02973386 -1.04523869 +H -0.61498100 2.01919621 -0.83665986 -0.27393632 -0.31411471 -0.15053048 +H 1.04196289 -1.68558173 0.36290427 -0.35429299 0.69452585 -0.37514598 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.742279897993 pbc="F F F" +C 0.13965162 0.05500841 -0.55118712 0.52849594 -0.51395768 -0.15050626 +C -1.27953062 -0.33418331 -0.09079412 0.15451662 0.76780592 -0.33692894 +O 1.04778052 0.30006702 0.53352445 0.00549522 2.34414558 -2.07608413 +H 0.48169780 -0.83808188 -1.06033717 0.60001150 -0.82948177 -0.88875302 +H 0.28815828 0.88593993 -1.34117157 -0.57760109 -0.56307749 1.26924911 +H -1.51589655 0.44385987 0.62403091 -0.91038994 0.80435925 0.49049553 +H -2.11049659 -0.44387910 -0.87845848 1.10791984 0.03379727 0.80257007 +H -1.16734309 -1.22051934 0.56092896 -0.22775035 -0.45214608 -0.32518588 +H 0.97398434 -0.26522090 1.27608246 -0.68069763 -1.59144505 1.21514357 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.838529793647 pbc="F F F" +C -0.02749335 0.31093926 0.48084232 0.80599113 -1.38322810 0.06182389 +C 0.27972984 0.92905155 -0.87616857 -0.89033558 1.17692621 1.43773268 +O -0.22962342 -1.12212517 0.31532085 0.42311841 1.60130107 -2.16058140 +H 0.81953278 0.44043751 1.20431294 -0.14797886 0.32470658 -0.09044095 +H -0.92190674 0.74669823 0.92004833 -0.68467184 0.49093792 0.38625017 +H -0.33124547 1.84141663 -1.06297511 -0.26291395 -0.48329161 -0.26851006 +H 1.27494219 1.29298750 -0.96121591 1.70313109 0.31569620 0.03582926 +H 0.17145680 0.14463292 -1.57663979 -0.55009856 -1.03099050 -1.54354945 +H -0.37454395 -1.43160756 1.18200815 -0.39624184 -1.01205771 2.14144581 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.56161956299 pbc="F F F" +C 0.26214749 -0.31879208 -0.51871192 0.75737181 0.26214401 3.82684898 +C -1.08096121 0.32556353 -0.46508923 -0.50756298 2.61264232 -2.98513369 +O 0.74896646 0.01990407 0.86034105 0.22977761 1.99270286 -1.98893774 +H 0.27680978 -1.39593173 -0.61599050 -0.48143887 -1.09367726 -0.19523797 +H 1.02378854 0.02069132 -1.22324096 0.01969250 0.69144392 -0.59928270 +H -1.01213249 1.49467832 -0.66900953 0.06397292 -1.88134711 0.61783110 +H -1.72475794 -0.00477011 -1.29964315 -0.26597279 -0.18662014 -0.22710932 +H -1.62889015 0.19356507 0.45377935 -0.13189964 -0.38490060 0.89028041 +H 0.93262968 -0.70636683 1.42065628 0.31605944 -2.01238811 0.66074103 +9 +Properties=species:S:1:pos:R:3:forces:R:3 energy=-4209.499478581019 pbc="F F F" +C 0.05529216 0.42387114 -0.27067865 1.31757069 -0.18688090 -0.69370094 +C -1.31551694 -0.16138338 -0.22376541 -0.30472653 -2.30598860 0.78788634 +O 1.15366164 -0.26302425 0.43097628 -0.56457665 1.78240136 1.32000753 +H 0.29466829 0.19296120 -1.30296802 0.78710642 0.64892069 -0.99699074 +H -0.06574079 1.52382436 -0.12788528 0.80986640 -0.09880228 0.14081824 +H -1.21188553 -1.17467832 0.28831592 -0.54181204 0.74786407 -0.35176591 +H -2.03832887 0.46652396 0.23764240 -1.03204141 0.72873064 1.49095592 +H -1.80302299 -0.30429171 -1.20630281 0.50416902 -0.28102203 -0.37726524 +H 1.52777499 0.34141367 1.16199188 -0.97555585 -1.03522300 -1.31994521 diff --git a/examples/pet-finetuning/environment.yml b/examples/pet-finetuning/environment.yml new file mode 100644 index 00000000..24ea189a --- /dev/null +++ b/examples/pet-finetuning/environment.yml @@ -0,0 +1,11 @@ +channels: + - metatensor + - conda-forge +dependencies: + - python=3.12 + - pip + - pip: + - ase>=3.23 + - metatrain[pet]>=2025.8,<2026 + - matplotlib + - scikit-learn diff --git a/examples/pet-finetuning/eval_ex1.yaml b/examples/pet-finetuning/eval_ex1.yaml new file mode 100644 index 00000000..0136c3b4 --- /dev/null +++ b/examples/pet-finetuning/eval_ex1.yaml @@ -0,0 +1,6 @@ +systems: + read_from: data/ethanol_test.xyz +targets: + energy: + key: energy-corrected + unit: eV diff --git a/examples/pet-finetuning/eval_ex2.yaml b/examples/pet-finetuning/eval_ex2.yaml new file mode 100644 index 00000000..f9f098d3 --- /dev/null +++ b/examples/pet-finetuning/eval_ex2.yaml @@ -0,0 +1,12 @@ +systems: + read_from: data/ethanol_test.xyz +targets: + energy: + key: energy-corrected + unit: eV + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true diff --git a/examples/pet-finetuning/ex1_losses_comparison.png b/examples/pet-finetuning/ex1_losses_comparison.png new file mode 100644 index 00000000..6e5c7c4f Binary files /dev/null and b/examples/pet-finetuning/ex1_losses_comparison.png differ diff --git a/examples/pet-finetuning/full_finetune_example.chemiscope.json b/examples/pet-finetuning/full_finetune_example.chemiscope.json new file mode 100644 index 00000000..271595a4 --- /dev/null +++ b/examples/pet-finetuning/full_finetune_example.chemiscope.json @@ -0,0 +1 @@ +{"meta": {"name": " "}, "settings": {"target": "structure", "map": {"x": {"max": -5.323230075879494, "min": -5.4565431454420015, "property": "Reference energy", "scale": "linear"}, "y": {"max": -5.321700576400018, "min": -5.457927753406839, "property": "Predicted energy", "scale": "linear"}, "z": {"max": null, "min": null, "property": "", "scale": "linear"}, "symbol": "", "palette": "inferno", "color": {"mode": "linear", "property": "", "min": 0, "max": 0}, "size": {"factor": 50, "mode": "linear", "property": ""}, "markerOutline": true, "joinPoints": false}, "structure": [{"bonds": true, "atoms": true, "spaceFilling": false, "atomLabels": false, "shape": "Predicted force", "unitCell": true, "rotation": false, "supercell": {"0": 1, "1": 1, "2": 1}, "axes": "off", "keepOrientation": false, "playbackDelay": 500, "environments": {"activated": true, "bgColor": "grey", "bgStyle": "ball-stick", "center": false, "cutoff": 0}, "color": {"property": "element", "min": 0, "max": 0, "transform": "linear", "palette": "bwr"}}]}, "structures": [{"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.08075136, -1.1840616, 1.04018874, 0.44798529, -0.12455751, -1.92266223, -1.25703768, -1.55232981, 1.04345669], "y": [-0.17229934, 0.24563598, -0.12416129, 0.45866929, -1.17413169, 0.4450806, 1.16045523, -0.54505629, 0.75045457], "z": [0.52589938, -0.01000913, -0.43322485, 1.40162717, 0.75351095, 0.78975153, -0.57006884, -0.66838314, -0.97709402]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.27219508, -1.2047641, 0.87959571, 0.80870801, 0.19180963, -1.45974374, -0.85102527, -1.8951817, 0.35487267], "y": [-0.14828516, 0.44445863, -0.31017995, 0.44552543, -1.20283329, 0.77795998, 1.28717119, -0.13721129, 0.22225888], "z": [0.50542458, 0.39456291, -0.80203939, 1.41579453, 0.90139257, 1.47519913, -0.11171365, -0.25237195, -1.42156475]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.18699691, -1.35734034, 1.06161885, 0.57248673, 0.31283169, -2.05160654, -1.12760617, -1.79219604, 1.17955048], "y": [0.52219663, -0.00951823, -0.41929, 0.6907529, 1.50634447, 0.32237287, -1.04343212, 0.31782313, -1.24893802], "z": [-0.2690857, -0.2550828, 0.49236006, -1.2957034, 0.28693341, -1.04109413, -0.36144808, 0.78315474, 0.05878322]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.09812365, -1.27917403, 1.07649696, 0.40218601, 0.1421724, -1.66424158, -1.11654013, -1.99411763, 1.21542031], "y": [0.55020507, -0.02932895, -0.45427489, 1.35664594, 0.99724355, 0.55741274, -1.05695254, 0.04609403, -0.89787729], "z": [0.08290387, -0.31398383, 0.25973939, -0.59675667, 1.10623962, -1.22232576, -0.58573961, 0.51461275, -0.5853999]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.27165411, -1.13701029, 0.83374791, 0.2394065, 0.90261685, -1.00038926, -1.56779338, -1.92643348, 0.42887726], "y": [0.50868204, -0.01234215, -0.44377127, 1.52223107, 0.42403798, -0.99717594, 0.77722207, -0.00968696, -0.58841377], "z": [0.15600787, 0.63813383, -0.69239813, -0.20562329, 1.04787215, 1.13136666, 1.34155157, -0.22655071, -1.56098882]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.07981961, -1.35280257, 1.15324938, 0.47844262, 0.02914144, -2.11770045, -1.4543956, -1.23105721, 1.15760587], "y": [-0.11850787, 0.27314738, -0.19184576, 0.51270091, -1.10437888, 0.27494144, 1.24001987, -0.50718218, 0.78493883], "z": [0.52836248, 0.01548091, -0.48399562, 1.38886109, 0.92256186, 0.79660258, -0.39983404, -0.75870411, -0.74733275]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.12030886, -1.16004147, 0.99549598, -0.04362279, 0.55125661, -1.07579568, -1.66622499, -1.59186922, 0.41293891], "y": [-0.50058802, 0.1346184, 0.35575237, -1.35514426, -0.88768041, 1.26521537, -0.42898171, -0.39254483, 0.51157395], "z": [-0.28874958, -0.36110999, 0.5254375, 0.35334906, -1.25473521, -0.46953258, -1.09581584, 0.57818929, 1.29186662]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.01326893, -1.14685284, 1.02970513, 0.33250794, -0.31497339, -1.90966192, -0.64010612, -1.8267462, 1.83721586], "y": [-0.05231868, 0.53803621, -0.48063744, 0.91753045, -0.84976733, 1.13068187, 1.13658789, -0.14673239, -0.34831883], "z": [0.58180043, -0.27180594, -0.30426531, 1.18077746, 1.32710344, 0.1734059, -0.98472397, -0.78577875, 0.2250092]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.40398906, 0.14011327, 0.26998707, -0.37199434, -1.42883753, -0.63414748, 0.976191, 0.22985166, 0.08671078], "y": [0.20746111, 0.97619773, -1.04333959, 0.81220494, -0.11263414, 1.5884617, 1.6342509, 0.23550621, -1.70256005], "z": [0.30616559, -0.96051807, 0.67626601, 1.18000797, 0.04199863, -1.46064649, -0.76861142, -1.85621381, -0.07383188]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.20598877, 0.67859846, -0.77537517, 0.96158905, -0.2615195, 0.00267441, 0.74238094, 1.66345998, -1.34257826], "y": [-0.24969538, 1.15872061, -0.86563811, -1.05790991, -0.15124463, 1.56275314, 1.83044361, 0.93917149, -0.21614704], "z": [0.43648876, 0.09487838, -0.46576283, 0.54599161, 1.55322997, -0.75809293, 0.95476507, -0.26145299, -0.97303376]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.1085681, -0.42825633, 0.33094148, -0.53887842, 1.18859414, -0.36878632, -1.49464224, 0.26678313, -0.49778204], "y": [-0.16588754, 1.33234898, -1.040967, -0.76450296, -0.22977812, 1.92206104, 1.38817881, 1.94692063, -1.64038515], "z": [-0.49999996, -0.20541837, 0.64726217, -1.18827367, -0.8547998, -1.07643806, 0.07400626, 0.38541698, 0.79168499]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.08077155, -0.16200923, 0.22679211, -1.09655824, 0.65276659, -0.35857937, -0.78270731, 0.8689463, 0.00818553], "y": [-0.24953586, 1.20831644, -0.84175816, -0.49362284, -0.66619233, 1.94561924, 1.39062731, 1.52834651, -1.7696553], "z": [-0.58550423, -0.18409241, 0.69873178, -1.01530484, -1.28395874, -0.94232677, 0.63488904, 0.11163172, 0.57442457]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.3882265, 0.97975301, -0.51817757, -0.3635595, -1.1063448, 1.77756407, 0.87392494, 1.25169033, -1.25772316], "y": [0.38480149, 0.76318943, -1.03563507, 0.63196846, 1.00018687, 0.10631842, 0.44525205, 1.92347722, -1.34924826], "z": [0.28776752, -0.44765661, 0.18866162, 1.39157812, -0.25042236, -0.01555655, -1.42040637, -0.35669967, -0.43793584]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.31544407, -0.87306394, 1.07471535, -0.28228595, -0.81218342, -1.85330997, -0.17743318, -1.03406205, 1.26129999], "y": [-0.41116813, 0.70621782, -0.31666582, -1.35440158, -0.63012849, 0.3607147, 0.91783847, 1.69800533, 0.51718615], "z": [-0.23334268, 0.67863938, -0.38331853, 0.30865422, -1.21844629, 0.97157484, 1.43938179, 0.12277875, -0.84558206]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.38470207, -0.51787214, 0.79639665, -1.23454113, -0.54368412, -1.32519859, -0.80618604, 0.47519408, 1.54708371], "y": [0.2996101, 0.02548699, -0.29083621, -0.11652459, 1.35094696, 0.54658789, -1.0741798, 0.16581402, -0.13148026], "z": [-0.25817512, 1.19132686, -0.90655815, -0.83580192, -0.48506931, 1.74416602, 1.44539671, 1.66914654, -0.26722575]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.28678675, -0.66671069, 0.3402451, -0.16287301, 1.27993147, -0.1512842, -0.73139242, -1.58192605, 0.47292663], "y": [-0.08054401, 1.10165901, -0.87922676, -0.64302268, 0.23446093, 1.86927971, 1.33792963, 0.89916371, -1.9107182], "z": [-0.47353047, -0.21085351, 0.65828068, -1.31618949, -0.84324063, 0.33956012, -1.27271822, 0.35305249, 0.44558433]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.16336381, -0.57437703, 0.71247462, 0.51413588, -1.13528995, -1.41275071, 0.20579667, -1.19505225, 0.50378459], "y": [0.5407206, 0.00981098, -0.4632619, 1.4005096, 0.62145018, 0.61150452, -0.32940428, -0.8868894, -0.62532707], "z": [0.21876603, -1.11961271, 0.76081772, 0.32719818, 0.84313601, -1.55653127, -1.78116878, -0.87775006, 1.70294499]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.22407209, -1.29164437, 1.01811026, 0.31139206, 0.56592809, -1.48573484, -1.9312505, -1.73612188, 0.83524509], "y": [-0.4320129, 0.17738018, 0.24732499, -1.52473685, -0.15528305, 1.06937271, -0.59074866, 0.49319984, -0.18495872], "z": [-0.3309537, -0.34422578, 0.59091097, -0.21767732, -1.39294044, -1.03189972, -0.75177796, 0.63935968, 1.42068691]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.00371365, -1.16549086, 1.06840956, 0.33919892, -0.50723837, -1.98410367, -0.78262208, -1.42000158, 1.32686412], "y": [-0.55889312, 0.55685909, -0.06593009, -0.83106883, -1.37895893, 0.18866309, 1.50240283, 0.790948, 0.79728384], "z": [0.17833643, 0.31912534, -0.48899588, 1.27130535, -0.28092332, 0.85504431, 0.88776235, -0.70906781, -0.18990784]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.32538361, -0.86257726, 1.07681185, -0.23719549, -0.90260679, -1.97539604, -0.34204174, -0.58553085, 1.1049979], "y": [-0.47348358, 0.64201611, -0.24870881, -1.41880524, -0.5812255, 0.78775374, 0.87279858, 1.66346659, 0.61410936], "z": [-0.13468486, 0.6544497, -0.45146002, 0.27175368, -1.12678298, 1.00604067, 1.54071709, 0.18769929, -0.90680058]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.24451593, -1.0054069, 1.12605613, -0.22162558, -0.94341888, -2.16136171, -0.38611829, -1.03366992, 1.76509306], "y": [-0.48846805, 0.82380449, -0.29482973, -1.32874439, -0.95581669, 0.62075424, 1.18157857, 1.60955917, -0.44478905], "z": [0.11157854, 0.49262555, -0.576848, 0.9178636, -0.64722881, 0.58410017, 1.35397667, -0.3502432, 0.09830253]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.3392755, -0.57215903, 0.26935176, 0.12927799, 1.40613446, -0.66383778, -1.62474493, -0.34861689, -0.39966069], "y": [-0.06658609, 1.15906652, -0.98124662, -0.62157812, 0.15975712, 1.94012123, 0.9196342, 1.71179475, -1.55363421], "z": [-0.449734, -0.25363061, 0.64829599, -1.39262428, -0.56021752, -1.04731273, 0.11231665, 0.63838317, 0.34016886]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.41506043, 0.05228278, 0.33993199, -0.15268911, -1.51039052, 1.12854841, -0.00957984, -0.57878397, 0.04893102], "y": [0.114852, 1.07788293, -1.09772633, 0.4499962, 0.15154436, 1.51706397, 0.67698391, 2.03812217, -1.62333188], "z": [0.39605844, -0.6318189, 0.28341742, 1.41700963, 0.35699188, -0.64463499, -1.71260995, -0.58817585, -0.51802694]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.45118025, -0.69660655, 0.25233409, 0.7932479, 1.11279628, -1.51972938, -1.12595738, -0.54088065, 0.19866387], "y": [0.0996294, 1.08685674, -1.13752348, 0.02485837, 0.68352022, 0.63686288, 1.58300576, 2.0365169, -1.04820955], "z": [-0.12936439, -0.29188401, 0.34072178, -1.17337447, 0.44437836, -0.72635633, 0.59531167, -0.82768539, 1.29895714]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.52397892, -0.76814587, 0.27201734, 1.06911799, 1.24575363, -1.5395645, -1.2778573, -0.41025101, -0.49650416], "y": [0.18156611, 1.04771982, -1.16263829, -0.02683199, 0.72984673, 0.73259438, 1.18880721, 2.06950534, -0.88871665], "z": [-0.18425184, -0.28811313, 0.41572708, -1.14720261, 0.38431101, -0.97711958, 0.58167905, -0.80333371, 0.99141965]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.07548195, -1.19348872, 1.1506798, 0.2590832, -0.3161184, -2.04739819, -0.81485501, -1.50636755, 1.28066978], "y": [-0.5162448, 0.53073377, -0.09306709, -0.79980837, -1.4520145, 0.18018749, 1.52664881, 0.98253111, 0.86559141], "z": [0.20837308, 0.33246369, -0.51390944, 1.16178044, -0.25094832, 0.89979435, 0.80212146, -0.68300804, -0.21692506]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.03725689, -1.08938893, 0.99802389, 0.22478987, -0.43224576, -2.06019899, -0.46716111, -1.29520379, 1.61224138], "y": [-0.54175247, 0.52152438, -0.03212046, -0.78918211, -1.4085353, 0.21382617, 1.21940775, 1.01774138, 0.49614137], "z": [0.23665434, 0.27237106, -0.49062649, 1.2904812, -0.29586925, 0.61806577, 0.89023616, -0.77779087, -0.0028199]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.17299433, -1.20435377, 0.95899466, -0.09992563, 0.77622489, -1.11662418, -1.87165751, -1.68407349, 1.06236216], "y": [-0.51277277, 0.12288365, 0.36600147, -1.44870175, -0.86288752, 1.16304065, -0.33936898, 0.01653745, 0.30615732], "z": [-0.24351318, -0.37270622, 0.4866715, 0.30373553, -1.09479935, -0.4984868, -1.1853992, 0.63863577, 1.454123]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.32337506, -0.57664479, 0.31413371, -0.0431142, 1.38243673, -0.55281199, -1.57107093, -0.5878026, -0.59700136], "y": [-0.07307029, 1.22734527, -1.03334432, -0.57392615, 0.17297881, 1.75788667, 0.73549531, 1.91655436, -1.36227735], "z": [-0.44476757, -0.23287643, 0.65229491, -1.32227045, -0.76015199, -1.21811127, -0.3841349, 0.57544424, 0.82997326]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.30287338, -0.8253791, 1.0205918, -0.01496083, -0.97512981, -1.91167051, -0.35780147, -0.56472969, 1.06743036], "y": [-0.50183352, 0.65891977, -0.22439186, -1.36808203, -0.66930467, 0.55365119, 0.91900823, 1.56705227, 0.68617545], "z": [-0.07740953, 0.66553955, -0.51213521, 0.50437437, -0.9642858, 0.80209681, 1.67171231, -0.01922487, -0.87357149]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.18540289, -1.29737915, 1.03524642, 0.32996001, 0.72113891, -1.57514916, -1.9974082, -1.72465136, 1.06268088], "y": [-0.43405216, 0.10163712, 0.25146473, -1.52985125, -0.17908394, 1.13431151, -0.40387205, -0.26226109, 1.20875145], "z": [-0.33041607, -0.37687925, 0.67893556, -0.13563295, -1.28661882, -0.69878391, -1.18447556, 0.60555105, 0.35115999]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.02821509, -1.0777497, 1.02216509, 0.37595862, -0.52913337, -1.98672179, -0.84685357, -1.44583366, 1.3851663], "y": [-0.07589263, 0.59811415, -0.53333431, 0.63030405, -0.84203022, 0.90782702, 1.50302462, -0.10592128, 0.14826948], "z": [0.58047626, -0.3041588, -0.20878611, 1.26673677, 1.13723516, 0.21407994, -0.81349382, -0.98892594, -0.79411659]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.20187533, -1.31372135, 1.06542546, 0.51378155, 0.35776532, -1.45678575, -2.05457302, -1.53781934, 0.51360748], "y": [-0.19386826, -0.02898688, 0.19294693, -1.17672378, 0.4292314, 1.12942512, -0.51346732, -0.6328736, 0.35575193], "z": [-0.50872442, -0.13212219, 0.54445936, -0.81280991, -1.39238584, -0.07701977, -0.83053414, 0.7956373, 1.31109336]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.16968443, -0.99387034, 1.07691989, 0.18123706, -0.59721408, -2.00109337, -0.59796438, -1.13765873, 0.92238045], "y": [-0.39145879, 0.77559128, -0.41315535, -0.15525519, -1.45359327, 0.84033115, 1.73365248, 0.68471437, 0.32946021], "z": [0.48229039, -0.04668477, -0.36182112, 1.53125723, 0.5236523, 0.4405059, 0.08561112, -1.12152896, -0.90689283]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.42626143, 0.11248185, 0.25248344, -0.60782998, -1.361732, 1.24432767, -0.02472561, -0.31918176, 0.79941522], "y": [0.08743796, 1.14626973, -1.14337633, 0.61718758, -0.24094951, 1.21731676, 0.98548138, 2.10630893, -1.23858235], "z": [0.3153228, -0.68630183, 0.41450627, 1.27973792, -0.07736743, -0.58456094, -1.8391904, -0.50332188, -0.43428861]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.08112668, 0.10285892, -0.18448818, 0.98157464, -0.67725152, 0.03030314, 1.00394305, -0.72796267, 0.12446426], "y": [0.29832957, 0.84623788, -1.02273932, 0.54481751, 0.82624571, 1.92290941, 0.3915483, 0.43004034, -1.52151097], "z": [0.51822314, -0.83759937, 0.25560619, 1.09530917, 1.20524191, -0.75631228, -1.41780633, -1.37626251, 0.99821423]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.43274565, -0.67837406, 1.00558352, -0.83057502, -0.92434598, -0.93220195, -1.53970343, 0.31571328, 1.18832749], "y": [-0.23262012, 0.56370294, -0.27416389, -1.26398429, 0.00400089, 1.58976007, 0.12055525, 0.66042562, -0.70556544], "z": [-0.39182932, 0.87677367, -0.42091947, -0.26250567, -1.31349496, 0.78432054, 1.52728299, 1.45474789, -1.28758093]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.09174475, -1.23944132, 1.01780533, 0.77086103, 0.03863231, -1.07604003, -1.93241626, -1.69992118, 1.41795025], "y": [-0.41247464, -0.38354706, 0.71662291, -1.32840942, -0.24805625, 0.18851735, 0.25245641, -1.34293881, 0.58717644], "z": [-0.37707315, 0.39533598, -0.08400654, -0.22595145, -1.43094809, 1.35307925, -0.05575242, 0.71168534, 0.7637323]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.11041826, 0.84964317, -0.8373608, -0.32185811, 0.81653283, 0.12964244, 1.76462931, 1.12067584, -1.65905237], "y": [-0.13544889, 0.97129816, -0.84034529, 0.43542123, -0.79212476, 1.44744198, 0.68322066, 1.83252802, -0.22893137], "z": [-0.49278679, 0.20455522, 0.25813318, -1.34860675, -1.04661196, 0.91247002, 0.80918248, -0.3949628, 0.40567894]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.10976311, -0.38716318, 0.21424639, -0.61561725, 1.04888684, -1.30750633, 0.35097765, -0.614981, 1.04196289], "y": [-0.06474892, 1.35302118, -1.16731159, -0.2088256, -0.11520579, 1.09713201, 2.0697848, 2.01919621, -1.68558173], "z": [-0.51501078, 0.02011937, 0.47511505, -1.37752951, -1.06029925, 0.58674337, 0.68033496, -0.83665986, 0.36290427]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.43211912, -0.52537261, 0.83907957, -1.12169096, -0.4024971, -1.36961181, -0.58957541, 0.48285281, 1.0900708], "y": [0.27747472, -0.01060447, -0.20671232, -0.19396734, 1.37365595, 0.64562515, -1.08598927, 0.25366603, -0.89331941], "z": [-0.29457116, 1.13535478, -0.80666015, -0.93350612, -0.37205804, 1.52132764, 1.27027675, 1.54434648, -0.24482555]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.27445411, 0.88356703, -0.52337615, -1.21135851, -0.29153073, 1.93301813, 1.17916808, 0.64761533, -1.20840264], "y": [-0.01179154, 0.85558787, -0.80806118, 0.50544288, -0.77488234, 0.47247589, 1.31727175, 1.66412096, -0.41402877], "z": [-0.46869381, -0.45690377, 0.81045059, -0.63422213, -1.29826616, -0.15673053, -1.46756261, 0.36971552, 1.3519881]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.00585055, -1.26540598, 1.16004029, 0.21145228, 0.06603627, -1.26950116, -1.21070906, -2.13799371, 1.07438531], "y": [0.33699283, -0.01386313, -0.34047166, 1.45943496, -0.00011499, 0.78197823, -0.94743577, 0.31565392, -0.05702687], "z": [0.48007167, -0.34715879, -0.0528035, 0.41590619, 1.50781641, -1.08341403, -0.88078615, 0.2443748, -0.94952924]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.57072548, 0.27793852, 0.2430944, -1.07731447, -1.28143515, 1.25131948, -0.25794015, 0.38739795, 0.60713167], "y": [0.00241983, 1.25518815, -1.16406224, 0.04269134, -0.1849899, 1.15118348, 2.11505647, 1.65241026, -1.28603166], "z": [0.03543707, 0.05514422, -0.03570784, 0.99689252, -0.82463091, -0.2841587, -0.50148824, 1.09551953, -0.99470496]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.06991801, 0.85158339, -0.88616344, 0.73989184, -0.37073466, 0.78666882, 0.41837809, 1.76942457, -0.25891185], "y": [-0.27471712, 1.03904678, -0.66641007, -1.16739405, -0.0783797, 1.21661216, 1.82041014, 0.81431513, -1.1367115], "z": [0.46772807, 0.16561798, -0.55458983, 0.61563995, 1.45774689, -0.9696057, 0.72535705, 0.65806071, -1.23099799]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.00103897, 0.10800778, -0.12094376, 0.64707847, -0.99870013, -0.63480267, -0.2401472, 1.1558568, 0.71486041], "y": [0.16074068, 1.14520204, -1.19084319, 0.33472681, 0.31783514, 0.95736551, 2.11911006, 1.10064446, -1.490219], "z": [0.52434816, -0.71559276, 0.20085832, 1.4050161, 0.94634128, -1.55382332, -0.36166172, -1.09144428, -0.2538385]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.50936771, -0.71322282, 0.23341769, 0.97309636, 1.22284028, -1.39853494, -1.04469733, -0.6563276, -0.37333512], "y": [0.19598829, 1.0637367, -1.17177558, 0.1123407, 0.55332077, 0.53670345, 1.1550986, 2.12839492, -0.89832836], "z": [-0.20399614, -0.28388582, 0.38682569, -1.20027208, 0.60158943, -0.97822176, 0.7668844, -0.70288073, 1.18631882]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.25464056, -1.25093807, 0.93834093, 0.54936686, 0.6361947, -1.87750848, -1.39088555, -1.53705197, 0.59623392], "y": [-0.05816536, 0.26833487, -0.25963943, 0.91654411, -0.83978659, 0.60149091, 1.03735338, -0.50421391, 0.4040655], "z": [0.52140859, 0.34641489, -0.71413583, 0.84244283, 1.11740746, 1.18276192, -0.36460656, -0.44959318, -1.3337329]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.28569989, -0.88902522, 1.07158867, -0.34427563, -0.91213459, -1.89676228, -0.83881504, -0.3918063, 1.37121178], "y": [-0.47411751, 0.89980058, -0.36416697, -0.81285789, -1.17641007, 0.82782044, 1.64226656, 1.44079089, -1.21503083], "z": [0.24970042, 0.1104951, -0.29772778, 1.32169359, -0.3706884, -0.23888909, 1.02118627, -0.79473067, -0.50475075]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.23699819, -1.14905421, 0.86201485, 0.36459641, 0.90399006, -1.05897722, -1.7747448, -1.6036133, 0.35282111], "y": [0.39113221, 0.04093991, -0.40996208, 1.48811029, 0.3347328, -0.43459119, 0.90436582, -0.61280092, -0.32244771], "z": [0.18713712, 0.64797274, -0.75632229, 0.1410292, 1.07741966, 1.62413651, 0.80792996, -0.04346712, -1.55290907]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.11274086, -0.96253542, 0.95766075, 0.14701358, -0.8831351, -0.73386289, -1.99256104, -0.59095851, 1.6643006], "y": [0.44130006, 0.05157392, -0.43595455, 1.51686355, 0.45463813, -0.96953998, 0.11598911, 0.56608493, -0.6385988], "z": [0.31225191, -1.00796378, 0.70703677, 0.19189304, 1.07955925, -1.38678642, -0.8731351, -1.94842479, 0.00400361]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.25183526, -1.05202444, 0.68084629, 0.16806256, 1.04238502, -1.37710744, -1.8202991, -0.92999487, 1.6437659], "y": [0.39919871, -0.15109639, -0.24222922, 1.46677182, 0.3405401, 0.58948617, -0.11645274, -1.08650878, -0.30675236], "z": [0.22692348, 0.8393927, -0.96549497, -0.17230757, 0.97383818, 1.5286494, 0.08486583, 1.31958936, -1.11529631]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.05529216, -1.31551694, 1.15366164, 0.29466829, -0.06574079, -1.21188553, -2.03832887, -1.80302299, 1.52777499], "y": [0.42387114, -0.16138338, -0.26302425, 0.1929612, 1.52382436, -1.17467832, 0.46652396, -0.30429171, 0.34141367], "z": [-0.27067865, -0.22376541, 0.43097628, -1.30296802, -0.12788528, 0.28831592, 0.2376424, -1.20630281, 1.16199188]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.3414949, -0.88194159, 1.10949855, -0.50059318, -0.79646453, -2.01834416, -0.70991996, -0.44394353, 1.43537496], "y": [-0.4105609, 0.71200931, -0.35737039, -1.37972722, -0.43376733, 0.88827429, 0.72911446, 1.69152918, 0.58366204], "z": [-0.2069235, 0.62746547, -0.40203059, 0.25998795, -1.12342567, 0.45025054, 1.72188171, 0.45303942, -0.39136983]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.34838917, -0.90956494, 1.1043255, -0.26328801, -0.92378878, -1.79991779, -0.18678884, -0.76971718, 1.40303889], "y": [-0.40977511, 0.6825145, -0.28776937, -1.34502941, -0.56936671, 0.4075488, 0.56133012, 1.63773991, 0.62415933], "z": [-0.15691703, 0.63599287, -0.43474306, 0.38205, -1.11918515, 1.00013831, 1.50261398, 0.12379225, -0.69728301]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.28461861, -0.5844796, 0.2761932, 0.21192168, 1.34014975, -0.24064395, -1.62868479, -0.23324502, -0.26143291], "y": [-0.10461988, 1.22138373, -1.00762067, -0.69539622, 0.17663803, 1.75105565, 1.33704511, 1.86965593, -1.75362177], "z": [-0.42737683, -0.24679044, 0.63412724, -1.41505754, -0.31972921, -1.17464011, -0.28965478, 0.56455667, 0.60222702]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.00672687, -1.09599997, 1.05043966, 0.38007079, -0.42544729, -2.09057026, -0.89317525, -1.32566489, 0.81997339], "y": [-0.43065579, 0.63873849, -0.27152033, -0.13039796, -1.44377228, 0.29562271, 1.63397777, 0.86139236, 0.61208731], "z": [0.42046206, 0.20696785, -0.5425148, 1.41761294, 0.31193643, 0.55124962, 0.63997468, -0.82763457, -0.95811236]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.3054192, -0.88673712, 1.08388936, -0.3200843, -1.00105005, -1.92365001, -0.11754293, -1.20657466, 1.56877846], "y": [-0.53128318, 0.87304732, -0.26878948, -1.23185671, -0.96049172, 0.79314783, 1.2449051, 1.40992881, -1.0630308], "z": [0.07269639, 0.27369914, -0.32332197, 0.90452922, -0.65854354, 0.61970544, 0.91834888, -0.65726625, -0.122245]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.22179343, -0.99711323, 1.11753488, -0.2988794, -0.86995761, -1.98165893, -0.54914976, -1.1893288, 1.67354263], "y": [-0.45513475, 0.77440251, -0.28404627, -1.34076284, -0.92829472, 0.57996451, 1.49292849, 1.40350216, -0.50448966], "z": [0.02817212, 0.44168185, -0.47046384, 0.80988673, -0.78501578, 0.90708489, 1.14476566, -0.45913648, 0.25143902]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.27070871, -0.90371037, 1.06921634, -0.31206967, -0.84292572, -1.85040499, -0.21817435, -1.07664984, 1.32165286], "y": [-0.45208692, 0.8990651, -0.44642424, -0.9118336, -1.15460845, 0.87998608, 1.65996976, 1.19268289, 0.09232765], "z": [0.19830155, 0.0421527, -0.17597533, 1.27261476, -0.3828621, 0.5880748, 0.42611263, -0.99673345, -0.97915943]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.3016424, -0.90782642, 1.08387339, -0.53880367, -0.62977594, -2.03773571, -0.61886317, -0.40959778, 1.44120351], "y": [-0.20937469, 0.16516813, 0.06141695, -1.20153838, 0.59081015, 0.30949596, -0.5233144, 1.23463915, -0.85971723], "z": [-0.40957369, 0.89553495, -0.4362144, -0.88166249, -1.16329667, 0.84525303, 1.59676512, 1.08647719, -0.35010194]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.05983506, -1.06103436, 0.91880793, 0.48342928, -0.3194305, -1.86340511, -0.602815, -1.79959719, 1.44663246], "y": [-0.4653219, 0.60043991, -0.09463026, -0.2291842, -1.54923322, 0.78922864, 1.42988791, 0.34662258, -0.89679907], "z": [0.40766991, 0.30938128, -0.64934665, 1.36141054, 0.585651, 1.00948961, 0.01453947, -0.47135523, -0.73686257]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.314367, -0.87224772, 1.05590815, -0.27700812, -0.87334036, -1.93895832, -0.42059681, -0.55824755, 1.44614931], "y": [-0.49696382, 0.86291002, -0.28919096, -1.26789429, -0.81393846, 0.7356507, 0.97834099, 1.79020316, -1.194075], "z": [0.00392776, 0.48146305, -0.4591021, 0.78865128, -0.98741151, 0.65812043, 1.43710336, -0.08938455, -0.30354235]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.15965818, -1.3157516, 1.07969643, 0.28694848, 0.48647281, -2.10535764, -1.62479694, -1.11453443, 0.70797161], "y": [0.48336125, -0.20162176, -0.20363768, 1.51152288, 0.44346704, 0.41812267, -0.2744143, -1.16879672, -1.05621846], "z": [0.30717649, 0.31010419, -0.53981183, -0.15545486, 1.37561681, 0.84395359, -0.75841604, 0.69504875, -0.78768771]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.33011418, -0.66977481, 0.27874733, 0.32704151, 1.37696471, -1.55955513, -0.3643962, -1.02965328, 0.87137638], "y": [0.07328478, 1.07783715, -1.06086427, -0.49690969, 0.40325132, 0.44973212, 1.63600921, 1.77314688, -0.64411197], "z": [-0.54858228, -0.09338796, 0.5326356, -1.51818471, -0.51393806, 0.1774741, 0.79017408, -0.93641107, 1.19593894]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.02239098, -1.26029282, 1.10159301, 0.38521225, 0.15651179, -2.11670353, -0.96869358, -1.66643812, 1.47407874], "y": [-0.63475417, 0.22241591, 0.3511556, -1.00310128, -1.34845397, 0.07645942, 1.25018316, 0.10407546, 0.25877419], "z": [0.13818704, 0.04844547, -0.07914041, 1.1527838, -0.56198746, 0.56144534, -0.06746172, -0.98541659, -1.0670677]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.23845185, -0.54561243, 0.73781819, 0.20545098, -1.18753336, -1.32862143, 0.28139207, -1.00238667, 0.66202912], "y": [0.44624142, 0.05633819, -0.41531892, 1.44700357, 0.54940276, 0.70764626, 0.23385608, -0.94605605, -1.38962578], "z": [0.23952146, -1.19733372, 0.89894605, 0.36312747, 0.82905845, -1.55805793, -1.90132911, -1.30649912, 0.71777457]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.14578792, -1.31677552, 1.07219552, 0.45763967, 0.10577814, -1.21949116, -1.88582297, -1.92451976, 1.39966481], "y": [0.52167373, -0.02028573, -0.43035484, 1.03959835, 1.10140696, -1.03945223, 0.07825445, 0.53267928, -0.85739007], "z": [-0.06942606, -0.293964, 0.37936005, -1.01114529, 0.82838291, -0.63637019, 0.62719677, -1.04522879, -0.45436885]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.27750008, -0.87777921, 1.06242077, -0.28982341, -0.88701959, -1.97448904, -0.54584423, -0.73240143, 1.3308031], "y": [-0.48430287, 0.83389185, -0.28585156, -1.05278856, -1.15650141, 0.81855926, 1.47016563, 1.50019313, -1.20943435], "z": [0.11073024, 0.26236225, -0.33061345, 1.10840844, -0.4685109, 0.38801698, 1.13971925, -0.65930425, -0.70618362]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.31467112, 0.9277291, -0.62610459, -1.20815808, -0.10121056, 1.92542873, 1.34108842, 0.79963135, -0.12463377], "y": [-0.09219817, 0.94178167, -0.82603793, 0.46255954, -0.77872916, 0.51023895, 1.14159306, 1.81193772, -0.16080871], "z": [-0.50895378, -0.36220445, 0.7698875, -0.86337195, -1.32987817, 0.12650169, -1.39984337, 0.26423904, 1.36244377]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.13102136, -1.15928515, 1.18425799, -0.21878456, -0.47291701, -0.78787525, -2.05583264, -1.56104862, 1.67271263], "y": [-0.19312992, 0.06717563, 0.15061002, -1.36672985, 0.23499174, 0.5773189, 0.66665702, -0.81444867, -0.18909498], "z": [-0.4308205, 0.67040404, -0.27663422, -0.63240452, -1.44912353, 1.57751495, 0.42611238, 1.1647818, 0.44933691]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.51478206, 0.35866941, -0.76181238, 0.69269673, 1.36312917, 1.1710643, -0.54515346, 0.33202808, -1.33035057], "y": [-0.34084758, 1.28085387, -0.92531413, -0.8441947, -0.67981694, 1.77203976, 1.6744108, 1.62913975, -0.06642547], "z": [-0.16724206, -0.08583725, 0.22051065, -1.15832504, 0.55944924, -0.58356757, -0.60934764, 0.9306325, 0.37662726]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.05631067, -1.31056005, 1.28080212, -0.09739567, -0.00403307, -0.87384888, -2.08598818, -1.86045069, 0.87783649], "y": [0.20519287, 0.01995566, -0.1611878, -0.50670273, 1.2824185, -0.05846876, 0.80769334, -0.90857508, -0.74216192], "z": [-0.63103968, 0.2561494, 0.29064824, -1.40460574, -1.04835707, 1.34475921, 0.18074627, -0.17003088, 0.95114735]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.35450746, -0.61510255, 0.29314635, 1.42801399, 0.27899076, -0.63131451, -1.66126564, -0.46381421, -0.49954504], "y": [0.28667261, 0.92480808, -1.11312836, 0.55814087, 0.77745415, 0.53278397, 0.67464479, 2.06303423, -1.3745733], "z": [0.29044376, -0.74663482, 0.38386207, -0.07571665, 1.26672873, -1.71291598, -0.38850904, -0.68737816, 0.94062023]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.25615222, -0.94660394, 1.07685557, -0.22227148, -0.79389543, -1.87610174, -0.30604197, -0.81381025, 1.24995578], "y": [-0.51256943, 0.93403698, -0.3872571, -0.60605859, -1.34120586, 0.89106096, 1.64267109, 1.22873476, -0.6918729], "z": [0.22277551, 0.07696415, -0.23303452, 1.32063141, -0.25921104, 0.57107835, 0.68042758, -1.01631123, -1.16929654]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.24960765, 0.32306163, -0.52837214, 1.36909563, -0.23266004, -0.66922625, 0.82814712, 1.0611068, -0.79438485], "y": [0.14402885, 0.92579264, -1.00270316, -0.09983893, 0.7934462, 0.99728257, 1.91233016, 0.56341866, -0.99995023], "z": [0.5163753, -0.75348579, 0.29442881, 0.84950156, 1.36836981, -1.1756596, -0.69673836, -1.59467767, -0.59894282]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.0791011, -1.1291051, 1.07280325, 0.34006677, -0.48317376, -1.99097023, -0.77420816, -1.53818183, 1.81356939], "y": [-0.10506327, 0.68310684, -0.54229711, 0.64359459, -1.11260156, 0.92830071, 1.54315715, -0.14562425, -0.13826356], "z": [0.54015037, -0.22070734, -0.31951318, 1.29789496, 0.94757467, 0.44819046, -0.62225435, -1.01298018, 0.20681324]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.25006518, -1.26533419, 0.90541519, 0.38008171, 0.67695722, -1.27025855, -1.63710187, -1.85590513, 1.43128436], "y": [-0.42264984, 0.04798571, 0.28467471, -1.58014409, -0.11793217, 1.21898622, -0.63082239, -0.03526242, 1.08945907], "z": [-0.3749446, -0.35078482, 0.68443981, -0.145235, -1.31498997, -0.72532958, -1.05778582, 0.66629775, 0.36053377]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.12451712, -1.02756101, 0.85958776, 0.77187259, -0.24719827, -1.423128, -0.85342729, -1.89413601, 0.76122602], "y": [0.50366051, -0.23757466, -0.20277382, 0.88160678, 1.49994742, 0.37152349, -1.19861015, -0.39324247, -1.11472436], "z": [-0.12080586, -0.75475573, 0.84287495, -0.92909255, 0.23774975, -1.61189622, -1.19919993, -0.04539086, 0.60183499]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.12088626, -1.09783425, 1.07299967, 0.19321869, -0.47268745, -1.97692685, -0.69277842, -1.3336939, 1.77214152], "y": [-0.58797706, 0.56871407, 0.05185141, -1.03581879, -1.35624593, 0.02958373, 1.479923, 0.95478118, -0.66724037], "z": [0.16298738, 0.41525619, -0.50953811, 1.12367497, -0.51743468, 0.87565817, 1.01273694, -0.59198555, -0.70496556]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.2128718, 0.46409015, -0.55748026, -0.42687137, 1.14707328, 1.27200717, 0.73600891, -0.48813062, -1.45872571], "y": [-0.15128975, 1.18361557, -0.99505364, 0.2715252, -0.62078369, 1.21129884, 1.87918929, 1.53589711, -0.78506053], "z": [-0.45021568, 0.13186935, 0.33333292, -1.3034271, -0.88359333, 0.86817027, -0.67961055, 0.48844421, 0.01234366]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.06127218, -1.25226713, 1.20863896, -0.32021989, 0.07899605, -1.51048927, -1.09258988, -2.07752784, 1.38792147], "y": [-0.18516566, -0.10005421, 0.28745303, 0.59927195, -1.12169357, 0.99032294, -0.52534212, -0.7916109, -0.31659083], "z": [0.49641581, -0.52372358, 0.06366089, 1.24087426, 1.05656232, -0.55018568, -1.52783471, -0.16631863, -0.73820834]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.28618355, -0.48719914, 0.12822322, 1.41851555, -0.04122084, 0.16044697, -1.4491967, -0.73395155, 1.00440242], "y": [0.37097412, 0.89089735, -1.1136047, 0.50081088, 0.67107904, 0.60145191, 0.34780954, 2.00422791, -1.48679443], "z": [0.38714519, -0.75938778, 0.33238355, 0.41488601, 1.44427545, -1.73529477, -0.69637195, -0.92865957, 0.66079408]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.2310123, -0.95448342, 1.08355085, -0.26685125, -0.77136871, -1.93272122, -0.41289113, -0.95982848, 1.26954235], "y": [-0.47660295, 0.80378966, -0.29371347, -0.70946051, -1.35298274, 0.92907249, 1.59393402, 1.13698639, -0.8356137], "z": [0.24881311, 0.11254848, -0.29353141, 1.36852963, -0.25768051, 0.64734981, 0.71997252, -1.01011194, -1.11474405]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.16901653, -1.28458172, 1.02494531, 0.14852607, 0.71252542, -1.22894978, -2.09139959, -1.55982129, 1.04196956], "y": [-0.36947223, 0.16684992, 0.12709511, -1.42810803, -0.13732945, 1.29594269, -0.39125514, 0.02175992, 1.03452762], "z": [-0.42487818, -0.32117305, 0.68017076, -0.13434929, -1.35280484, -0.72728957, -0.86335864, 0.66654548, 0.50466859]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.30247389, -0.13582491, 0.42004311, -1.34742321, 0.18955044, -0.01250202, -0.92005582, 0.73812755, -0.09337747], "y": [-0.19920482, 1.32139255, -1.00280212, -0.49965683, -0.4244328, 1.83334241, 1.85966409, 1.56457935, -1.78923768], "z": [-0.39170065, -0.25323297, 0.58283282, -0.42659338, -1.33914633, -1.28542117, 0.29828821, 0.35206038, 0.83437867]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.33745359, -1.28235948, 0.89326605, 0.79304392, 0.56091624, -1.79420075, -1.54197863, -1.76482697, 0.82649876], "y": [0.08040309, 0.17479142, -0.20573205, 1.0829397, -0.60223676, 0.65690649, 0.93970012, -0.72254603, -1.13152361], "z": [0.45990517, 0.36072597, -0.73496102, 0.64134282, 1.32756595, 1.23038375, -0.41946048, 0.09387408, -0.98611267]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.06388029, -1.13184529, 1.07515538, -0.22113522, -0.11401225, -1.02762273, -2.1641365, -1.18389639, 1.89184872], "y": [0.44275737, -0.23275059, -0.2241912, 0.46591156, 1.51930724, -0.16020515, 0.18355813, -1.31998904, 0.36612706], "z": [-0.37338588, 0.45542329, -0.09352515, -1.4355434, -0.05192439, 1.46612479, 0.39047955, 0.27810274, -0.14024524]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.26214749, -1.08096121, 0.74896646, 0.27680978, 1.02378854, -1.01213249, -1.72475794, -1.62889015, 0.93262968], "y": [-0.31879208, 0.32556353, 0.01990407, -1.39593173, 0.02069132, 1.49467832, -0.00477011, 0.19356507, -0.70636683], "z": [-0.51871192, -0.46508923, 0.86034105, -0.6159905, -1.22324096, -0.66900953, -1.29964315, 0.45377935, 1.42065628]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.02108791, -1.12182142, 0.97494471, 0.61499683, -0.35503344, -1.73490686, -0.83273647, -1.85076339, 1.79823595], "y": [-0.39465636, 0.62188953, -0.18828483, -0.10858351, -1.52183845, 0.23913758, 1.64705127, 0.55569966, -0.53198289], "z": [0.37433344, 0.33508156, -0.69073758, 1.27025086, 0.24613795, 1.21143554, 0.59437434, -0.52058447, -0.29073449]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.02697146, -1.19566559, 1.0997238, -0.12616686, 0.40417449, -2.02185685, -1.78194753, -1.18816492, 1.18291476], "y": [0.49812258, -0.20243896, -0.22119834, 1.40779203, 0.77510058, 0.39914151, -0.5016595, -1.03040119, -1.06370305], "z": [0.17572203, 0.44545428, -0.59619356, -0.44503125, 1.11820175, 0.92503348, -0.4356576, 1.05495239, -0.15589112]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.02695509, -1.20923117, 1.14634712, 0.07628381, -0.04225267, -0.96380029, -1.61222428, -2.00692539, 1.08204503], "y": [0.30743694, -0.00083513, -0.29724605, 1.44037085, -0.17258893, 0.42988893, -1.08462676, 0.52457216, -0.07431487], "z": [0.47648375, -0.34021736, -0.08662659, 0.78673399, 1.5139657, -1.30021456, -0.39065322, 0.15492533, -1.01346382]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [0.05074272, -0.80573588, 0.67647489, 0.91253285, -0.34899619, -1.04424914, -0.11936883, -1.65244684, 0.51016943], "y": [0.61965379, -0.03909528, -0.52019055, 1.22665734, 1.28071819, 0.75895807, -0.7500972, -0.5492135, -0.62933373], "z": [0.12102496, -1.00401141, 0.74771161, -0.23669731, 0.93628957, -1.77604595, -1.41949801, -0.59559952, 1.74459425]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.26523731, 0.95413882, -0.67017683, 0.04412672, -1.07899347, 1.88157427, 1.08838779, 0.70659628, -0.21372888], "y": [0.31676581, 0.81464874, -1.0175904, 0.49953355, 1.00887906, 0.83856032, 0.01752899, 1.73434301, -1.42979419], "z": [0.30705007, -0.40874594, 0.16034014, 1.41736454, 0.14900577, 0.10164505, -1.24824753, -1.09362653, -0.65946229]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.00830577, -1.17597707, 1.06508123, 0.40566876, -0.30453205, -1.85871139, -0.80514155, -1.69100689, 1.45832683], "y": [0.02233836, 0.52319954, -0.44490596, 0.67677254, -0.9209787, 1.27326284, 1.10498315, -0.36723892, -1.20682292], "z": [0.56982034, -0.2690614, -0.28984571, 1.32107754, 1.17440806, 0.20507996, -1.13028158, -0.68413561, 0.13080901]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.44786309, -0.5183196, 0.87160115, -1.2032913, -0.36489012, -1.62144928, -0.26742177, 0.35194173, 0.78199439], "y": [0.25337177, 0.08953464, -0.27174414, -0.42221756, 1.30068607, 0.41844761, -0.92625142, 0.77155578, -0.91632908], "z": [-0.2934776, 1.15549197, -0.75636811, -0.76072206, -0.61146236, 1.41929859, 1.67414582, 1.48297577, -1.46996599]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.00026256, -1.27833579, 1.15327228, 0.10093652, 0.06723112, -1.90322613, -1.0314446, -1.82808785, 1.52317759], "y": [-0.09191, 0.02922577, 0.08528432, -1.04245172, 0.78896779, -0.8278983, 0.44988918, 0.84848975, -0.82529528], "z": [-0.58711635, 0.26463244, 0.28559055, -1.1380407, -1.21824952, 0.25984139, 1.21778347, -0.21524191, 0.40337024]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.0666072, -1.15674619, 1.08297959, 0.35963499, -0.47615636, -1.83460313, -0.78186555, -1.65261799, 1.77167268], "y": [-0.06821214, 0.60542414, -0.54780966, 0.69518829, -0.9243842, 1.19220503, 1.40535437, -0.16863913, 0.0928939], "z": [0.55554114, -0.28024991, -0.22977699, 1.26702585, 1.09402291, 0.23362426, -0.97352352, -0.88345272, -0.37075668]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.44704982, -0.44918949, 0.82032302, -1.26413827, -0.79889945, -1.44951511, -0.13274266, 0.39199867, 0.91068555], "y": [0.09121122, 0.14325444, -0.19668163, -0.54735292, 0.96099329, 0.35837897, -0.88851056, 0.86626529, -0.42318798], "z": [-0.31320807, 1.19822646, -0.75003022, -0.82302738, -0.68287332, 1.59352108, 1.49373654, 1.41550569, -1.63731419]}, {"size": 9, "names": ["C", "C", "O", "H", "H", "H", "H", "H", "H"], "x": [-0.30535797, 0.40808411, -0.10752401, 0.04942875, -1.40483812, 0.02078126, 1.4006088, 0.42537593, -0.00967147], "y": [0.34755542, 0.83646964, -1.07609096, 1.12731374, 0.45958078, 1.68915166, 1.09317877, -0.07476048, -1.32372429], "z": [0.30535089, -0.89869798, 0.50711747, 1.13370432, 0.20356246, -1.52033409, -0.69043242, -1.58727139, 1.48148535]}], "shapes": {"Reference force": {"kind": "arrow", "parameters": {"global": {"baseRadius": 0.1, "headRadius": 0.17500000000000002, "headLength": 0.2}, "atom": [{"vector": [1.43345308, 2.87631089, 1.03812166]}, {"vector": [-3.27726428, 0.53128692, 0.20512145]}, {"vector": [2.59350616, 0.84031239, -3.222172]}, {"vector": [-0.66819189, -0.63785131, 0.11578324]}, {"vector": [0.46116571, -2.32694459, 1.25475163]}, {"vector": [-0.32484285, -0.42329608, 0.17417168]}, {"vector": [0.59843428, 1.21129257, -0.74140705]}, {"vector": [-0.45758699, -0.2684318, -0.35593613]}, {"vector": [-0.35867318, -1.80267904, 1.53156558]}, {"vector": [-1.0747891, -1.4252474, 0.91655627]}, {"vector": [2.15286938, -1.15150437, 2.21207913]}, {"vector": [-0.02428475, 0.49054469, 1.50013029]}, {"vector": [-0.3573361, -0.63918299, -2.27780925]}, {"vector": [0.24584213, 0.42662144, 0.03472286]}, {"vector": [-0.49120336, -0.63077888, -1.59048907]}, {"vector": [-0.37515997, 2.67397097, -1.33466694]}, {"vector": [-0.06846038, -0.03552988, 0.5914668]}, {"vector": [-0.0074778, 0.29110641, -0.05199009]}, {"vector": [-0.25731187, -0.73265764, 1.18184278]}, {"vector": [1.74644051, 2.47259388, 1.96319343]}, {"vector": [-1.21576125, 2.94317605, 0.33839755]}, {"vector": [-0.04110326, -0.16415306, -0.18493334]}, {"vector": [-0.19754188, -0.77225496, -0.41879469]}, {"vector": [0.18436353, 0.29790925, -0.32801364]}, {"vector": [-0.59643649, -1.74680103, 0.1805527]}, {"vector": [0.49974472, -1.03719951, -1.51573365]}, {"vector": [-0.12239396, -1.26061292, -1.21651114]}, {"vector": [0.11360696, -0.47229952, 1.30978832]}, {"vector": [0.19467803, 2.20716045, -0.78184147]}, {"vector": [0.41732443, -0.13875467, 0.07038228]}, {"vector": [0.28510278, 0.31269351, -0.55467476]}, {"vector": [-0.68808652, 0.28877165, -0.26295807]}, {"vector": [0.04443521, -0.74270952, 0.9193129]}, {"vector": [-0.10237889, -1.10546664, -0.28859182]}, {"vector": [-0.35218998, -0.12854821, 0.10515507]}, {"vector": [0.08750794, -0.22084704, -0.51657244]}, {"vector": [-1.76285238, -2.61623128, 0.6817796]}, {"vector": [-0.65732938, 2.13578069, -0.82436218]}, {"vector": [1.48781861, -0.61827781, -0.46827245]}, {"vector": [-0.02199256, 1.20120139, -0.53928691]}, {"vector": [0.38778594, 0.55144602, 0.38135042]}, {"vector": [-0.32421586, 0.11596307, -0.16185609]}, {"vector": [0.27959543, -0.87814449, -0.15034952]}, {"vector": [1.21675848, -0.43702732, 1.03778778]}, {"vector": [-0.60556828, 0.54528967, 0.04320941]}, {"vector": [1.24026119, 2.11288804, 0.59976406]}, {"vector": [2.71208718, -1.76582273, 0.29105242]}, {"vector": [-1.83887155, 2.0784572, 0.32750615]}, {"vector": [-0.41759599, -0.13915463, -0.42478115]}, {"vector": [-0.22858231, -1.56902276, 0.59831992]}, {"vector": [-0.36777231, -0.99071385, 0.2261104]}, {"vector": [0.35054057, 1.74387136, -1.0463854]}, {"vector": [-1.92260773, 0.0155577, -0.51972976]}, {"vector": [0.47254095, -1.48606033, -0.0518566]}, {"vector": [3.55107308, -0.23197951, 1.14001416]}, {"vector": [-1.89300887, 0.27803636, 1.77872741]}, {"vector": [0.20285224, -0.52551232, -1.07051146]}, {"vector": [0.25768926, -1.55638965, -0.07440338]}, {"vector": [0.46715058, 0.84115638, 0.45934517]}, {"vector": [-0.61802075, -1.070788, 0.12238311]}, {"vector": [-1.62326607, -0.14613975, -1.86506796]}, {"vector": [-0.59306762, 2.24418183, -0.63797113]}, {"vector": [0.24859815, 0.16743461, 0.14748413]}, {"vector": [0.04143859, 1.9706378, 0.57555665]}, {"vector": [0.04074387, -1.75213057, 0.23733738]}, {"vector": [-0.32722904, 0.10615888, 0.67156594]}, {"vector": [-0.26337042, -1.69955067, -0.46953759]}, {"vector": [0.0350387, 0.365944, -0.38611411]}, {"vector": [-0.56781886, 1.23318711, 1.56218183]}, {"vector": [0.59885641, 0.99291153, -1.37288465]}, {"vector": [0.32361633, -1.00162747, -0.59024434]}, {"vector": [0.11872443, -0.21553066, -0.22786116]}, {"vector": [0.42651165, -2.00945736, -2.36568588]}, {"vector": [-1.35126907, -2.00081567, -0.80939486]}, {"vector": [-0.15290448, 0.12999394, -1.45624705]}, {"vector": [-0.10630471, 0.93723236, 1.26173218]}, {"vector": [-0.51601636, 0.50116063, 0.26935724]}, {"vector": [-0.44613998, 0.48040441, 0.64905022]}, {"vector": [1.03049582, 0.08667403, -0.07878634]}, {"vector": [0.80675861, 0.66979805, 1.33798891]}, {"vector": [0.30886853, 1.20500961, 1.19198558]}, {"vector": [-3.32356303, -0.55069207, 2.06599028]}, {"vector": [-1.10880707, -0.7677566, -1.49728233]}, {"vector": [0.4381604, 0.77531015, -0.03694065]}, {"vector": [0.31624585, 0.44256887, -0.15794261]}, {"vector": [0.53756263, -0.46984957, -1.8346155]}, {"vector": [1.04068516, -0.17957002, 1.14057569]}, {"vector": [-0.1709326, 0.29404287, 0.22231195]}, {"vector": [1.38446779, 0.74972884, -0.90870052]}, {"vector": [0.88618088, -0.29378237, 1.00660373]}, {"vector": [0.79787462, -0.32099303, 1.11387858]}, {"vector": [0.7846394, -2.34721867, 0.23810521]}, {"vector": [-2.26384064, -0.77941275, 0.60014607]}, {"vector": [0.04068284, 0.75620977, -0.32218088]}, {"vector": [-0.99577337, 1.00187835, -0.58011651]}, {"vector": [-0.05672246, 0.67497065, -2.37972529]}, {"vector": [0.07210774, -0.16082904, 0.58568973]}, {"vector": [-0.05918877, -0.41221333, 1.06963887]}, {"vector": [1.68022065, 1.58760809, -0.32543585]}, {"vector": [-1.26663645, 0.12258412, 1.61505062]}, {"vector": [3.50315721, 0.28536601, -1.90980425]}, {"vector": [-0.5400785, -0.12704735, -0.52038585]}, {"vector": [0.18554347, -0.47701081, 0.37344]}, {"vector": [0.54748092, 0.7780007, -0.8083927]}, {"vector": [-0.67904801, 0.42879824, -1.18698098]}, {"vector": [-1.59261702, -0.04812361, 1.8065449]}, {"vector": [-0.18192808, -0.15259796, 0.35985666]}, {"vector": [0.02412647, -0.80996935, 0.27067159]}, {"vector": [2.22234755, -0.35813093, -0.30602216]}, {"vector": [-0.02881303, 1.81293759, 4.21320523]}, {"vector": [-1.53317792, -0.54145816, -0.92644669]}, {"vector": [-0.06265883, 0.14312801, -0.6724358]}, {"vector": [-1.15332163, 0.08443377, -0.01798534]}, {"vector": [-0.04427205, 0.5370303, 0.02393739]}, {"vector": [-0.30955223, -0.56242088, -3.18508501]}, {"vector": [-0.42489628, -2.17134811, -0.23215156]}, {"vector": [1.33434442, 1.0558284, 1.10298399]}, {"vector": [0.80197517, -0.10512278, 0.52456857]}, {"vector": [-1.02203565, 0.30516516, -3.53718043]}, {"vector": [1.18187389, 0.67648087, -0.66326652]}, {"vector": [-1.15015161, -0.74669813, 0.55161438]}, {"vector": [-0.34968527, 0.51875305, 0.31761625]}, {"vector": [-0.8526867, 0.04819977, 0.89374296]}, {"vector": [1.05553251, 0.03384817, 1.77050497]}, {"vector": [0.16376791, -0.92098993, 0.30580043]}, {"vector": [0.17140975, 0.19036382, -0.1634006]}, {"vector": [0.02615378, -1.19782862, -1.95145788]}, {"vector": [-0.23339906, -2.37742806, 1.537021]}, {"vector": [-0.34786703, 0.83511377, 1.57882191]}, {"vector": [-0.12773193, -0.41684621, 0.07416874]}, {"vector": [0.65502439, 1.21537023, -0.0124083]}, {"vector": [0.23879566, 0.62239754, -0.23547179]}, {"vector": [0.62776055, 1.08555385, -0.6595773]}, {"vector": [-0.15667866, 0.32628004, 0.36821017]}, {"vector": [-0.68205764, -0.0926125, -0.69930656]}, {"vector": [-1.38370885, -0.79497045, 0.25142919]}, {"vector": [1.65911734, -0.76353619, -0.82560727]}, {"vector": [0.71964343, -3.65128129, 0.9051472]}, {"vector": [-0.06230963, -0.20024324, -0.33625649]}, {"vector": [0.3727764, 0.46121529, 0.01255038]}, {"vector": [0.53316521, 0.98796035, 0.40346885]}, {"vector": [-1.13196994, 1.3206336, -0.35401979]}, {"vector": [-0.45958428, -0.57431147, -0.35221626]}, {"vector": [-0.24712974, 3.21453335, 0.29550413]}, {"vector": [0.0710195, -1.18233304, 1.59320518]}, {"vector": [-2.56799659, 0.06211803, 0.39415359]}, {"vector": [0.00737506, -0.96655941, 0.70164344]}, {"vector": [-0.72160811, 1.1843657, -0.72552493]}, {"vector": [1.12192366, 0.42387113, -0.50023266]}, {"vector": [0.84212167, 0.36397557, -0.48317236]}, {"vector": [0.75134699, 0.19359683, -0.71274706]}, {"vector": [0.48833879, -0.261144, 0.04015278]}, {"vector": [0.00747908, 0.18210934, -0.30747797]}, {"vector": [-1.65746915, 2.49721683, -1.5752617]}, {"vector": [0.71373493, 0.11486808, -0.08911436]}, {"vector": [0.79260879, 0.39575585, -0.54167608]}, {"vector": [-0.47841793, -0.392393, 0.01176578]}, {"vector": [0.12978517, -0.51803123, 1.02946928]}, {"vector": [0.82187603, -0.65021071, 0.53881398]}, {"vector": [-0.82617867, -0.80406162, -0.31444679]}, {"vector": [0.57008899, -0.39971324, -0.1357617]}, {"vector": [-0.06602816, -0.2434309, 1.07621159]}, {"vector": [-1.16454054, 2.79096083, 4.2077385]}, {"vector": [3.64608129, 0.53837324, 0.07407407]}, {"vector": [1.1336571, -1.17156201, -2.39765689]}, {"vector": [-0.80842972, -0.1948722, -1.19817706]}, {"vector": [-0.00408749, -1.43088007, -0.93468579]}, {"vector": [-1.97059296, -0.8516798, 1.10205355]}, {"vector": [-0.41179841, -1.20700695, -0.89964457]}, {"vector": [-0.44867061, 0.53478192, -0.60219854]}, {"vector": [0.02838134, 0.99188504, 0.64849671]}, {"vector": [0.8854566, 1.57309128, -3.56835121]}, {"vector": [-2.19390091, 3.25290585, 0.24807601]}, {"vector": [-0.47123097, 0.2840113, 0.0884249]}, {"vector": [-0.57760212, -2.62825931, 1.70504877]}, {"vector": [0.23309876, -0.02317583, 0.88990533]}, {"vector": [1.39677561, -0.85630249, -1.06771605]}, {"vector": [1.30419499, -0.52854396, 2.13777607]}, {"vector": [-0.68193948, -1.07897898, -0.41132373]}, {"vector": [0.10514751, 0.00525215, -0.02184009]}, {"vector": [0.06930303, -0.75575551, -1.85446596]}, {"vector": [0.06276409, -0.33617314, -0.68313823]}, {"vector": [-3.86139618, 0.03718151, 0.12501536]}, {"vector": [0.29419071, 1.46958449, -0.55985014]}, {"vector": [0.88733541, -0.00704287, -0.06559606]}, {"vector": [1.89459745, 0.1190958, 0.77537129]}, {"vector": [-1.15568401, 0.66154882, 0.10932905]}, {"vector": [0.6623455, -0.94644453, 0.77371534]}, {"vector": [1.14654394, -0.24199468, 1.37961935]}, {"vector": [-0.19514422, -0.10622002, 0.00546956]}, {"vector": [-1.31625028, -0.16386212, 0.14925979]}, {"vector": [1.17912939, 1.46300782, 0.2192909]}, {"vector": [-0.35589479, 0.1745107, -0.14968942]}, {"vector": [0.41268529, 0.75572003, 0.04204434]}, {"vector": [0.22853155, -0.57524786, -0.17341783]}, {"vector": [0.47512043, -0.55414599, -1.03697886]}, {"vector": [1.25220526, 0.69804225, 1.06607964]}, {"vector": [-1.68038263, -1.69180486, -0.12205818]}, {"vector": [1.95912049, -0.31560122, 0.35536993]}, {"vector": [0.82969548, 2.8351486, -2.30293613]}, {"vector": [-1.12967786, -0.9957347, -0.55469502]}, {"vector": [-0.05913827, 0.31367623, 0.13269982]}, {"vector": [-0.71979441, -0.99824718, -0.07709095]}, {"vector": [-1.05262315, -1.01578792, 0.71741624]}, {"vector": [-0.38698725, 0.22908038, 1.13624569]}, {"vector": [0.36807211, -0.88401535, -0.23738073]}, {"vector": [0.19133282, 0.83148111, 0.83037116]}, {"vector": [-0.52418404, 2.6304773, -2.47557019]}, {"vector": [-0.10862457, 1.39328179, 1.48439493]}, {"vector": [-0.83256082, -2.18103289, 0.84980974]}, {"vector": [0.72615429, -0.24577399, -0.19848172]}, {"vector": [2.28638593, 0.80134078, 1.07158402]}, {"vector": [-2.38486369, -1.36183431, -1.5075688]}, {"vector": [0.10356726, -0.53922598, 1.04564045]}, {"vector": [0.9225492, -0.18704386, -0.82053232]}, {"vector": [-0.18842351, -0.31018889, 0.5507239]}, {"vector": [-1.36742965, -1.98493705, -0.60069706]}, {"vector": [3.69022853, 1.22042292, -4.54204517]}, {"vector": [-0.88625041, 2.28841443, 0.01628671]}, {"vector": [-0.69349679, 0.23116724, 0.09390582]}, {"vector": [0.94220339, 0.7330954, 1.15583056]}, {"vector": [-0.37825409, -0.93061609, -0.83659586]}, {"vector": [-1.29775273, 0.85639099, 3.57016358]}, {"vector": [-0.78745404, -1.49154707, 1.38716477]}, {"vector": [0.77820572, -0.92239072, -0.2440133]}, {"vector": [1.31483663, 1.97442422, -1.42365038]}, {"vector": [1.36637693, 2.17165988, -1.65006006]}, {"vector": [-1.31397223, 1.53865674, 0.78454704]}, {"vector": [0.44168832, -0.50477256, 2.45646082]}, {"vector": [-0.90668019, -0.96629211, -0.90180569]}, {"vector": [-0.66861977, -0.25295606, 0.3293721]}, {"vector": [-0.21860462, -1.44768352, 0.02263441]}, {"vector": [0.01461817, -1.07029034, 0.83758671]}, {"vector": [-0.02964324, -1.44274628, -0.455085]}, {"vector": [-1.07512309, -0.2044364, 0.09465915]}, {"vector": [0.58474444, 1.81547692, -1.39331922]}, {"vector": [1.42745726, -0.77120353, -2.23456749]}, {"vector": [0.01856414, -0.45602325, -0.00771851]}, {"vector": [0.10764297, -0.91360258, -0.13956462]}, {"vector": [-0.87629391, -0.09133688, 1.05729896]}, {"vector": [-1.468104, 0.80639037, 0.06359739]}, {"vector": [0.65614251, -0.89773794, 1.5221303]}, {"vector": [0.62496972, 0.71247324, 1.03748403]}, {"vector": [-0.98889315, -0.91990621, 1.67765134]}, {"vector": [-1.11539733, -2.12096311, -0.53716585]}, {"vector": [1.69775496, 1.29505913, 0.26477934]}, {"vector": [0.64368479, -0.31767662, 0.07880907]}, {"vector": [-0.30407141, 0.32852734, -0.80540333]}, {"vector": [0.20062032, 2.10534288, -0.724692]}, {"vector": [0.5601218, 0.44803575, 0.87849524]}, {"vector": [-0.07826631, -0.11276122, -0.5328593]}, {"vector": [-0.61555372, -0.70565801, -0.2996144]}, {"vector": [0.29123584, 0.73729987, 1.92042203]}, {"vector": [-0.58980232, -2.97865549, -3.3650102]}, {"vector": [0.40695327, 0.846603, -0.44674557]}, {"vector": [-0.76645573, -0.36637122, -1.20135849]}, {"vector": [-0.33244499, -0.1797664, 0.94939497]}, {"vector": [0.39376304, 0.33123364, 0.36277167]}, {"vector": [-0.28357267, 0.54899555, 0.79724645]}, {"vector": [0.55349211, 0.59319916, 1.44088239]}, {"vector": [0.32683134, 0.46746178, -0.45760324]}, {"vector": [1.67631838, 0.38757254, -1.14597125]}, {"vector": [0.10750341, 2.15241141, 0.60981348]}, {"vector": [0.98002423, 0.39838753, -0.66583449]}, {"vector": [-1.1715469, -1.15731311, 0.61894213]}, {"vector": [-3.857e-05, -0.55783316, 0.38731908]}, {"vector": [-0.37046452, 0.38729846, 0.07727849]}, {"vector": [-0.18436065, -0.54779392, -0.79931228]}, {"vector": [-0.84790635, -0.84795561, 0.9003978]}, {"vector": [-0.18952904, -0.21477414, 0.01736704]}, {"vector": [1.08504056, 2.14524883, -0.4707384]}, {"vector": [-1.03327549, -2.46342758, -0.50468175]}, {"vector": [-1.19310375, 0.73592783, -0.94196587]}, {"vector": [-0.57660438, 0.47877587, -0.01658136]}, {"vector": [-0.4925248, -0.57485968, -0.12886307]}, {"vector": [0.96554711, 0.22749329, 0.86815966]}, {"vector": [1.43831252, -0.05076311, 1.08596832]}, {"vector": [-0.17148004, 0.96339936, -0.49151333]}, {"vector": [-0.02191172, -1.46179487, 0.6002158]}, {"vector": [-0.23912548, 1.98200805, -2.15945454]}, {"vector": [-0.57863961, -0.02915668, 1.93353343]}, {"vector": [0.80052594, -1.91243119, -0.26756395]}, {"vector": [0.29692981, 1.2213208, 1.56816129]}, {"vector": [-0.12022853, -1.38673987, 0.50444989]}, {"vector": [-0.51479288, 0.02811744, 0.87618613]}, {"vector": [1.17823943, 1.21324547, -0.86875728]}, {"vector": [-0.5162725, -1.50558962, -1.75604143]}, {"vector": [-0.30663614, 0.38922566, 0.16948646]}, {"vector": [-1.18456255, 0.61563389, 0.64922943]}, {"vector": [0.60495178, 0.17054771, -0.14162592]}, {"vector": [0.34936115, 0.22381579, -0.43148659]}, {"vector": [-0.15694117, -1.47284738, -0.35930176]}, {"vector": [0.30997102, 0.5844266, -0.53110746]}, {"vector": [-0.36139495, -1.78034854, 0.36221482]}, {"vector": [0.59274294, 0.61822633, -0.20745472]}, {"vector": [0.21490753, 0.89280703, 0.04316529]}, {"vector": [-0.3690357, 0.14773857, 0.61636696]}, {"vector": [2.38352194, 0.2886794, -0.23046353]}, {"vector": [-2.20199006, -2.36336741, 0.55452461]}, {"vector": [-1.09527654, -1.97264733, 2.17720338]}, {"vector": [-0.34978184, -0.21794843, -0.33500056]}, {"vector": [-0.06507989, 1.15704397, -0.39809638]}, {"vector": [0.13918703, -0.17980024, -0.25913828]}, {"vector": [1.52679989, 1.98757675, 0.67385089]}, {"vector": [-0.34458178, -0.32768063, -0.74707269]}, {"vector": [0.00720125, 1.62814391, -1.43580749]}, {"vector": [0.04456078, 0.59344881, -1.38433676]}, {"vector": [1.75796564, -1.5729726, -1.35532041]}, {"vector": [2.1652786, -0.10440631, -0.87518227]}, {"vector": [0.39405064, -0.51227016, 0.1875209]}, {"vector": [-2.10758658, 0.31938902, -0.27326352]}, {"vector": [-0.7291142, 0.21264419, 0.17126119]}, {"vector": [-0.14253152, -0.36093616, 1.65748628]}, {"vector": [-0.4783735, 1.30016041, 0.40146344]}, {"vector": [-0.90424978, 0.12494285, 1.4703712]}, {"vector": [-1.01096448, 1.00529921, 1.12057723]}, {"vector": [1.85117402, 0.3151755, -1.2525811]}, {"vector": [-0.28523782, -1.38053832, 0.12671321]}, {"vector": [1.02992154, -0.41139032, 0.04218991]}, {"vector": [-0.11991115, -0.462995, -0.69485063]}, {"vector": [0.32009613, 1.00248344, -0.73987005]}, {"vector": [-0.85577532, 1.13951485, 0.7751006]}, {"vector": [-1.19510484, -0.09183968, -0.50865869]}, {"vector": [0.26580192, -1.11570966, 1.13137952]}, {"vector": [1.40469734, -1.17200255, 2.28036873]}, {"vector": [-0.64596839, -1.06835168, 1.8877795]}, {"vector": [-0.32362862, -0.38740362, -1.79858836]}, {"vector": [-0.00110398, -0.34949274, 0.4178043]}, {"vector": [-0.40763276, 1.41668444, -1.27830649]}, {"vector": [-0.62511746, 1.72587615, -0.77114198]}, {"vector": [1.3703425, 0.45232035, -0.67824315]}, {"vector": [-1.20800212, -0.77862466, -0.44435753]}, {"vector": [0.43641359, 0.16099431, 0.38468493]}, {"vector": [2.65433817, 0.25606042, 1.71810684]}, {"vector": [1.98558754, -0.37192007, 1.83975812]}, {"vector": [-1.64106577, -0.06512936, -1.34169089]}, {"vector": [-1.25774043, 0.30827105, -0.04401524]}, {"vector": [-0.80133707, -0.31066239, -1.45718267]}, {"vector": [0.28160228, -0.47310237, -0.1881753]}, {"vector": [-1.82135066, 1.14171479, -1.49505678]}, {"vector": [0.16269741, -0.06736071, -0.44869915]}, {"vector": [0.43726849, -0.41787136, 1.41695513]}, {"vector": [-0.00786079, 1.06400877, -1.65118131]}, {"vector": [0.51875294, 0.17689566, 2.3637413]}, {"vector": [-1.63914958, 0.81793237, 0.45432565]}, {"vector": [-0.68091412, -0.31298029, -0.24609235]}, {"vector": [-0.11198233, -0.59277138, 0.53745058]}, {"vector": [0.11259991, -0.17428748, 0.22123023]}, {"vector": [-0.64818731, 0.01749127, -0.30541451]}, {"vector": [0.42630468, 0.30589026, -0.9990433]}, {"vector": [2.03043664, -1.30217919, -0.37501625]}, {"vector": [0.01424798, -0.1716576, 0.40502494]}, {"vector": [2.12531707, 0.00275597, 1.15071329]}, {"vector": [-0.99267827, 1.30329083, -0.60256913]}, {"vector": [-0.10780793, -0.81195296, 0.79499385]}, {"vector": [0.92557483, 0.83619862, -0.26626847]}, {"vector": [0.02897588, 0.49068785, 0.08902072]}, {"vector": [-1.36540017, -2.02973386, -1.04523869]}, {"vector": [-0.27393632, -0.31411471, -0.15053048]}, {"vector": [-0.35429299, 0.69452585, -0.37514598]}, {"vector": [3.16616873, 0.50681865, -0.71626099]}, {"vector": [-0.21256001, 0.75662593, 0.96146569]}, {"vector": [-0.73312337, 2.49788727, -1.77050291]}, {"vector": [-2.21529295, -0.43754452, -0.9463422]}, {"vector": [-0.28318813, 0.35702304, -0.6708774]}, {"vector": [0.64231264, -1.01476869, 0.49295392]}, {"vector": [-0.70693364, -0.75609701, 0.60867679]}, {"vector": [-0.524329, 0.38233279, 0.31798258]}, {"vector": [0.86694573, -2.29227747, 1.72290452]}, {"vector": [-2.10970342, -3.56864807, 1.13002609]}, {"vector": [2.88804752, 2.79723129, 1.29704655]}, {"vector": [1.71751467, 0.15734534, -1.948065]}, {"vector": [-0.58412434, 0.96530008, -0.30537738]}, {"vector": [0.41383627, 0.09875384, 0.42685099]}, {"vector": [-1.48193433, -0.38966547, -0.02650263]}, {"vector": [-0.97527329, -0.11493935, 0.90740488]}, {"vector": [0.67867968, -0.72877717, -1.53043558]}, {"vector": [-0.5470427, 0.78339946, 0.04905209]}, {"vector": [1.50795107, -0.23367438, -0.91681872]}, {"vector": [0.77465076, 2.44337364, 1.34754581]}, {"vector": [-0.55170781, 0.05240604, 0.94843081]}, {"vector": [-0.55884144, -0.67010875, 0.44771498]}, {"vector": [-0.81906838, 0.0344622, 0.98992894]}, {"vector": [-0.05635721, 0.38311255, -1.16119378]}, {"vector": [-0.3696917, -1.16794925, 0.1645431]}, {"vector": [-0.54217195, -0.96981, 0.06010953]}, {"vector": [0.61523666, 0.128188, -1.88026062]}, {"vector": [0.79173179, -1.06802535, -1.53554617]}, {"vector": [-3.25470068, 2.60836077, 0.51820519]}, {"vector": [1.2222123, -1.07483137, -1.01784486]}, {"vector": [-0.76335765, -0.75018316, 0.4387172]}, {"vector": [-0.18311398, 1.24792581, 0.53480213]}, {"vector": [2.48019972, -0.49804409, -1.35987584]}, {"vector": [0.76065444, -0.83738035, 0.43754092]}, {"vector": [-0.05517785, -0.23251579, -0.16580047]}, {"vector": [-0.99844809, 0.60469338, 2.1498019]}, {"vector": [0.07522084, -0.34787845, -0.79796929]}, {"vector": [-1.18211048, -2.24425983, -1.89093054]}, {"vector": [1.79580818, -0.60038786, -0.61063633]}, {"vector": [0.14504554, 0.51120876, 0.07021017]}, {"vector": [-0.90252123, -0.44732387, 0.07065106]}, {"vector": [0.74981888, 0.02595154, 1.34121729]}, {"vector": [-0.96452474, 1.7123722, 0.5750794]}, {"vector": [1.98088581, 0.31428831, -0.14346766]}, {"vector": [-1.69762275, 1.0760291, 1.38584595]}, {"vector": [-1.81609532, 0.42153389, -1.05277624]}, {"vector": [-0.09035909, -1.17186808, 0.77818392]}, {"vector": [1.40512239, -1.3030818, -0.91900612]}, {"vector": [0.82473756, 0.41524143, -0.27387868]}, {"vector": [-0.56272566, 0.60556529, 0.35730252]}, {"vector": [0.6293857, -0.60285514, 0.67510636]}, {"vector": [0.60206823, 0.80277545, 0.17143355]}, {"vector": [-0.25856971, 0.53476439, -0.19820584]}, {"vector": [-0.73356411, 0.29792452, 0.46184047]}, {"vector": [1.1021475, -0.9787485, 2.0954647]}, {"vector": [-0.32266739, 0.52422307, -0.37969668]}, {"vector": [-1.77583795, 2.13068558, 0.39657218]}, {"vector": [0.3711056, -0.48916031, 0.03789756]}, {"vector": [0.05268403, 0.60553768, -1.15259709]}, {"vector": [-0.57239558, 0.02008423, 0.46606608]}, {"vector": [-0.85050121, 0.07226067, -0.09035091]}, {"vector": [0.60367641, -0.98899095, 0.3985998]}, {"vector": [1.39178859, -0.89589153, -1.77195558]}, {"vector": [-0.80082871, 2.67141288, -2.0121022]}, {"vector": [0.66580698, -3.10555192, -1.67621081]}, {"vector": [-0.44629013, -0.61976211, -0.32466174]}, {"vector": [1.37259571, 1.13878774, 1.53788577]}, {"vector": [-0.1144708, -1.39435486, 1.59850412]}, {"vector": [-0.2367649, -0.88296978, 0.46787609]}, {"vector": [0.60403559, 2.34298108, -1.01068948]}, {"vector": [-1.07733727, -0.33040656, 1.60092148]}, {"vector": [0.03325348, 0.17986354, -0.18152324]}, {"vector": [0.96417656, 0.13584377, -0.74314178]}, {"vector": [1.21311059, 2.53346379, -0.11090303]}, {"vector": [-1.86116348, 2.14719042, 1.35420918]}, {"vector": [0.32845725, -0.09952631, -0.31727784]}, {"vector": [0.35532323, 0.03554474, 0.25640967]}, {"vector": [-1.57881589, -0.03506436, 0.04569577]}, {"vector": [0.03834113, -1.34628057, -1.29533831]}, {"vector": [-0.32529937, -0.72483685, 1.29292142]}, {"vector": [0.86586993, -2.64633464, -0.48257514]}, {"vector": [1.61390036, 0.85871671, 2.2059455]}, {"vector": [0.72791565, 0.34018524, 0.92342466]}, {"vector": [0.43286516, -0.19686733, 0.24059337]}, {"vector": [-0.24513482, 0.65168781, -1.42746112]}, {"vector": [0.05810752, -0.61272006, 0.19674325]}, {"vector": [-0.31650723, -0.63969891, 0.41436216]}, {"vector": [-0.62637298, 0.86091999, -0.07101019]}, {"vector": [-1.05723232, -1.28592914, -1.16266692]}, {"vector": [-0.58754129, 0.02370568, -1.31993076]}, {"vector": [-0.25210374, -0.78947744, -2.15064234]}, {"vector": [4.36583548, -0.33478515, -0.7855164]}, {"vector": [0.17293369, 0.10826456, -0.75129151]}, {"vector": [0.56686082, 0.0081739, 0.02734626]}, {"vector": [-0.03042701, -0.38641637, 1.02040593]}, {"vector": [-0.14767018, -0.42366688, 0.8093347]}, {"vector": [-2.47380425, 0.44922211, 0.2463546]}, {"vector": [-0.55898393, 0.47790242, 0.7836432]}, {"vector": [-1.64264088, 0.89078285, 0.80036561]}, {"vector": [0.44460642, 0.86870864, -1.38186758]}, {"vector": [1.39997273, 1.56470871, -1.84401633]}, {"vector": [-0.56652344, -1.52027839, -0.76721132]}, {"vector": [-0.46353982, -0.26679935, 1.36158403]}, {"vector": [0.53818689, 0.2527113, 0.72706749]}, {"vector": [-0.39866706, 0.99745035, 1.44733143]}, {"vector": [-0.77615877, -0.58193191, -0.81433436]}, {"vector": [0.08728194, -1.61918644, 0.57225098]}, {"vector": [-0.26515888, 0.3046171, 0.6991957]}, {"vector": [1.31757069, -0.1868809, -0.69370094]}, {"vector": [-0.30472653, -2.3059886, 0.78788634]}, {"vector": [-0.56457665, 1.78240136, 1.32000753]}, {"vector": [0.78710642, 0.64892069, -0.99699074]}, {"vector": [0.8098664, -0.09880228, 0.14081824]}, {"vector": [-0.54181204, 0.74786407, -0.35176591]}, {"vector": [-1.03204141, 0.72873064, 1.49095592]}, {"vector": [0.50416902, -0.28102203, -0.37726524]}, {"vector": [-0.97555585, -1.035223, -1.31994521]}, {"vector": [3.30906683, 0.66051796, 2.47375139]}, {"vector": [-2.07113192, 0.87583404, 0.71938138]}, {"vector": [-0.23915001, 0.54049867, 0.294637]}, {"vector": [-0.29706243, -0.64502963, 0.39354768]}, {"vector": [-1.68694568, 0.04696893, -3.23035608]}, {"vector": [1.34867282, -0.3986342, 0.31710964]}, {"vector": [-0.10500764, -0.97651745, 0.20158381]}, {"vector": [0.46170241, 0.72385618, -1.10981993]}, {"vector": [-0.72014438, -0.82749451, -0.05983494]}, {"vector": [2.114127, -0.67713141, -2.84813442]}, {"vector": [5.31943997, 0.40310453, 0.59177564]}, {"vector": [-0.48705987, 0.65507689, -0.04134448]}, {"vector": [-0.84330289, -0.83476785, 0.46809062]}, {"vector": [0.31848338, -0.08588074, 0.25516552]}, {"vector": [-4.51329195, -0.5543923, 1.39304797]}, {"vector": [-0.59211389, 1.17690348, -0.04895495]}, {"vector": [-0.46767359, 0.53546661, 0.0734514]}, {"vector": [-0.84860816, -0.61837921, 0.15690275]}, {"vector": [-0.61492679, -0.47591532, 0.35165566]}, {"vector": [3.36118332, -0.34397628, -1.93581179]}, {"vector": [1.6440791, 1.54551927, 1.8180634]}, {"vector": [-0.4229517, 1.11417919, 0.55575529]}, {"vector": [0.33786981, 0.97482741, -0.82748715]}, {"vector": [-0.18268034, 0.30959733, 0.20544124]}, {"vector": [-2.26829611, -0.85774026, 0.03134464]}, {"vector": [0.32532976, -0.19284807, 0.53054048]}, {"vector": [-2.17960701, -2.07364327, -0.72950176]}, {"vector": [0.18486125, 1.95990555, -0.72797556]}, {"vector": [-0.72398073, -0.39897081, 0.27353904]}, {"vector": [-0.65599565, 1.10742109, -0.37591747]}, {"vector": [0.10722764, -1.046568, 0.41294764]}, {"vector": [0.03173087, -0.27130171, 0.435311]}, {"vector": [-0.02007811, 0.0303019, 0.51356553]}, {"vector": [0.24809323, -0.04493909, 0.39297638]}, {"vector": [0.17551765, -0.15840834, -1.26936974]}, {"vector": [0.65262385, -1.17744059, 0.34492317]}, {"vector": [0.63894789, 1.54363928, -1.48738867]}, {"vector": [-1.1712686, -1.54750838, -0.51770887]}, {"vector": [-1.76933445, 0.16939755, -0.23053336]}, {"vector": [-0.16404122, -0.00524171, 1.07892807]}, {"vector": [0.36100296, -0.88701356, -1.07966942]}, {"vector": [-0.20105437, -0.09753735, 1.41048777]}, {"vector": [0.17120961, 1.8285897, 0.79880772]}, {"vector": [1.49678024, -0.03020764, -0.08953417]}, {"vector": [0.63775804, -0.97411789, 0.11661093]}, {"vector": [-0.66443602, -2.49565622, 0.07314246]}, {"vector": [-0.14487688, 1.20475687, -0.26048318]}, {"vector": [-2.18103243, 0.49118202, -0.98094319]}, {"vector": [0.43660771, 1.50568146, -0.64965937]}, {"vector": [0.74333194, 0.39277265, 0.16919855]}, {"vector": [-0.12611774, -0.51197325, -0.19749838]}, {"vector": [0.71855704, -0.13843631, 0.34826273]}, {"vector": [-0.05217624, -0.12931959, 0.04761062]}, {"vector": [1.27014262, -0.31900768, 1.45036981]}, {"vector": [0.51798814, -0.09099163, 0.86822512]}, {"vector": [-0.04497776, 0.01193481, 0.62991457]}, {"vector": [1.92410164, -0.03320411, -0.49317817]}, {"vector": [0.09716727, 1.01358156, -1.16799579]}, {"vector": [-0.7893493, -1.07082852, -0.846395]}, {"vector": [-0.54395907, 0.49565425, 0.16063687]}, {"vector": [0.10590326, 0.41665214, 0.58189144]}, {"vector": [-0.21403459, -0.19140543, -0.61821106]}, {"vector": [-1.05283954, -0.55139311, 0.88511202]}, {"vector": [-0.58878611, 2.13598689, -2.8715453]}, {"vector": [-0.94461935, 4.00303208, -1.62636553]}, {"vector": [1.19628781, -2.07194845, 0.42101623]}, {"vector": [-0.13446997, 0.14347177, 0.51110175]}, {"vector": [-0.60564536, -0.94831305, 0.35260511]}, {"vector": [0.93330223, -0.29092772, 0.13296146]}, {"vector": [0.71420097, -1.99660292, 2.8219522]}, {"vector": [-1.04292716, -1.96998808, 0.17793629]}, {"vector": [0.4726569, 0.99528944, 0.08033785]}, {"vector": [-2.34339276, 0.95112723, 0.85438491]}, {"vector": [-2.84474257, -4.80975608, -0.25005915]}, {"vector": [-0.13748706, -1.28032789, 0.02016008]}, {"vector": [1.23930721, 0.09172573, 1.46854407]}, {"vector": [0.44241254, 0.95760507, -1.15234121]}, {"vector": [0.28060541, 0.00621744, 1.91061882]}, {"vector": [2.17207105, 4.50378185, -1.24964943]}, {"vector": [0.39735425, -0.24382726, -1.06384777]}, {"vector": [0.79387187, -0.17654604, -0.53781027]}, {"vector": [0.47731873, 1.36871473, -3.3459757]}, {"vector": [0.687328, -0.86362901, -0.54822607]}, {"vector": [0.02201852, -1.28564812, 0.9182281]}, {"vector": [-0.69907748, -0.19658219, 0.21078991]}, {"vector": [0.18272841, -0.08159558, 1.78994174]}, {"vector": [-0.73333507, 0.40867657, -0.15460023]}, {"vector": [0.5801724, 0.55496483, 1.66435015]}, {"vector": [-0.50672444, -1.00663443, -0.14256849]}, {"vector": [-0.01042907, 1.10173319, -0.39193946]}, {"vector": [-0.81548056, -0.25712701, -0.71700378]}, {"vector": [1.34615361, 3.24737957, -1.40510182]}, {"vector": [0.09880213, -0.12093532, 0.19746074]}, {"vector": [-0.98144317, -0.17027301, 1.06271263]}, {"vector": [0.18791587, 0.34527917, -0.0927606]}, {"vector": [0.75578673, -0.72748, -0.10816511]}, {"vector": [-0.11284735, -0.13562646, 0.1703901]}, {"vector": [-0.28824236, -1.60050902, 0.87359492]}, {"vector": [-0.19064495, -0.58070791, 0.01887293]}, {"vector": [1.34745824, -2.8344942, 1.79232798]}, {"vector": [-1.93573676, -0.06015, -2.06633507]}, {"vector": [0.57852263, 1.70940073, -1.3756852]}, {"vector": [-1.04685802, 0.60906292, 0.26775806]}, {"vector": [0.38479235, 0.59444573, -0.00458973]}, {"vector": [0.13861141, 0.48411585, 0.04144136]}, {"vector": [0.30016375, 0.35576114, 0.35868614]}, {"vector": [0.51964743, -0.40340041, 0.9278431]}, {"vector": [-0.28660097, -0.45474176, 0.05855335]}, {"vector": [1.27301989, 4.65060238, 3.67105375]}, {"vector": [2.46885467, -0.91158329, -3.91922849]}, {"vector": [1.41731153, -0.42513118, -3.00444202]}, {"vector": [-1.24500941, -0.16923608, -0.53850756]}, {"vector": [-0.1064886, -3.30273811, -2.71022955]}, {"vector": [-3.05563044, -0.75611434, 3.03891872]}, {"vector": [0.40358065, 1.12530343, 0.89242491]}, {"vector": [0.11519878, -0.37683191, -0.23436513]}, {"vector": [-1.27083702, 0.1657291, 2.80437536]}, {"vector": [0.65676893, -1.42801545, 0.79685065]}, {"vector": [-0.03077596, 0.36625217, 0.26641986]}, {"vector": [-0.18011859, 0.0834602, -0.16697871]}, {"vector": [0.22561186, 0.28416932, -0.45313965]}, {"vector": [-0.02514416, -0.47303702, -0.03278991]}, {"vector": [-0.83591513, 0.76864214, -0.34434575]}, {"vector": [0.41207686, -0.40270339, 0.00998421]}, {"vector": [0.38286521, -0.26697532, 0.13203946]}, {"vector": [-0.60536901, 1.06820728, -0.20804011]}, {"vector": [-1.30447673, -0.54818771, -0.42937345]}, {"vector": [0.82508034, 1.06036871, -0.29059914]}, {"vector": [0.76061222, -1.23842121, -1.47890259]}, {"vector": [0.21985017, 0.29936773, 0.43981012]}, {"vector": [-0.23880054, 1.9063493, 0.48475899]}, {"vector": [-0.24171294, -1.06018194, -0.13031836]}, {"vector": [-0.32316901, -0.48113234, 0.65421089]}, {"vector": [0.38770444, 0.11281223, -0.10182189]}, {"vector": [-0.08508796, -0.05097471, 0.85223547]}, {"vector": [1.52847455, -0.88049771, 2.03132882]}, {"vector": [-1.2759003, 3.22823621, -0.07612926]}, {"vector": [0.36230142, -2.71057578, -1.22407712]}, {"vector": [0.08719339, 0.53957045, -0.31854621]}, {"vector": [-0.53686514, -0.51319982, -1.45165937]}, {"vector": [-0.27471367, -0.34007669, 0.03999825]}, {"vector": [0.26992854, -0.6580154, -0.51683557]}, {"vector": [0.0929088, -0.77682324, 0.68905557]}, {"vector": [-0.25332764, 2.11138194, 0.8268649]}, {"vector": [0.94933759, 0.82947688, 1.85578057]}, {"vector": [1.49706888, -2.85738489, -0.69134139]}, {"vector": [1.8120448, 2.71891495, -0.87966391]}, {"vector": [-0.12171123, 0.28191163, 0.20940095]}, {"vector": [0.3379435, -0.75222657, -0.13991809]}, {"vector": [-1.87726523, -0.11897815, -0.63347715]}, {"vector": [-0.64752278, 0.50249128, 0.66137805]}, {"vector": [-0.76821112, 1.04480849, 0.08639018]}, {"vector": [-1.18168445, -1.64901357, -0.4685491]}, {"vector": [-1.36498087, -2.79556326, -1.5889481]}, {"vector": [-0.25847638, 0.83836704, 1.07706649]}, {"vector": [0.39284264, 2.08029966, -1.62844694]}, {"vector": [0.10098659, 1.48922526, 0.14004732]}, {"vector": [0.37886421, -0.14689633, 1.23815392]}, {"vector": [0.69508872, 0.50461712, -0.12802561]}, {"vector": [0.0407701, 0.1107898, -0.55123977]}, {"vector": [-0.22199514, -1.02829588, -0.18399957]}, {"vector": [0.23690014, -1.0525434, 1.62539222]}, {"vector": [-0.86049669, 0.63086393, 0.98243731]}, {"vector": [-0.11609625, -2.46547973, -1.36491603]}, {"vector": [-0.81506908, 2.63957911, 0.64667149]}, {"vector": [0.54407246, 0.9877851, 0.06952126]}, {"vector": [-0.98397663, 0.47303522, -0.82485609]}, {"vector": [1.179842, 0.57887353, -0.4960178]}, {"vector": [-0.05583589, -0.49019651, 0.03107066]}, {"vector": [-0.02109205, 0.09641542, 1.1831273]}, {"vector": [1.12865214, -2.45087612, -0.2270381]}, {"vector": [1.61902925, 1.59741485, 3.22828012]}, {"vector": [0.48114761, -1.27201397, 0.13781483]}, {"vector": [-2.47195516, 1.47374454, -2.55572718]}, {"vector": [0.36510803, -1.17982014, -1.68428387]}, {"vector": [0.59125422, -1.31950278, 0.65197645]}, {"vector": [-1.34198219, -0.03787807, -1.44845223]}, {"vector": [0.30983542, 0.34220716, 0.18385919]}, {"vector": [0.67063248, 0.74982032, 1.29172971]}, {"vector": [-0.22306965, -0.35397197, 0.19480288]}, {"vector": [1.50911239, 0.4196503, -1.9734383]}, {"vector": [-0.90661314, 1.34836265, 3.86578784]}, {"vector": [-0.88074845, -0.64878062, 0.6449904]}, {"vector": [-1.11989419, -0.5484854, 0.505658]}, {"vector": [-0.31441892, 0.371603, 0.53517911]}, {"vector": [0.76162452, -0.82044547, -2.36154033]}, {"vector": [0.36087245, 0.52459459, -0.05093362]}, {"vector": [-0.33894684, -1.14743709, -0.42462791]}, {"vector": [0.92901213, 0.50093802, -0.74107523]}, {"vector": [0.2352772, 2.64314199, -0.29589993]}, {"vector": [3.30487377, -1.19090757, -1.04775492]}, {"vector": [1.01868998, -0.58870641, -0.66824598]}, {"vector": [0.12708741, -0.80397261, 0.22864422]}, {"vector": [-0.4333908, -0.1957094, -0.04789288]}, {"vector": [-2.24221925, 0.27406668, 0.16453852]}, {"vector": [-0.24127585, -0.41891816, -0.4228339]}, {"vector": [-0.9395694, 0.0070241, 0.93899167]}, {"vector": [-0.82947308, 0.27398137, 1.1504532]}, {"vector": [1.26340211, 0.29881592, 1.22319282]}, {"vector": [2.54573325, 0.64987344, -1.79006767]}, {"vector": [0.62119195, -0.56235182, 2.65899804]}, {"vector": [-1.82131003, 0.13326428, -0.21210143]}, {"vector": [0.69982135, -0.83546899, -1.04669928]}, {"vector": [-0.84241123, 0.45536232, -0.52264667]}, {"vector": [-0.63932636, 0.43303856, 0.6205937]}, {"vector": [-1.27930192, -0.56586518, 1.21419884]}, {"vector": [-0.54779906, -0.00666852, -2.14546835]}, {"vector": [1.36782827, -0.46102965, -0.04780443]}, {"vector": [-2.54785806, -5.99162123, 0.23758919]}, {"vector": [-0.48085338, 1.34966856, 1.43706553]}, {"vector": [-0.35562364, -1.17948158, 0.04503685]}, {"vector": [0.16827228, 1.5727899, 0.13757793]}, {"vector": [0.20491704, -0.12744207, -0.1133664]}, {"vector": [1.44008123, 3.1397692, -1.91925562]}, {"vector": [0.60487279, 2.28217956, 1.10082374]}, {"vector": [-0.40163648, -0.58483258, -0.87766678]}, {"vector": [-1.15392599, 0.2758066, 3.06822278]}, {"vector": [1.52132745, 2.4025189, 1.20513297]}, {"vector": [1.49495605, 0.93651652, -0.00179191]}, {"vector": [-0.30443178, 1.81729659, -0.63374593]}, {"vector": [0.37050406, -0.26927368, -1.2687389]}, {"vector": [-0.28160799, -2.71195667, 0.76108366]}, {"vector": [-1.91147911, -0.93190555, -1.75028118]}, {"vector": [1.32270251, 0.02889288, -1.56384055]}, {"vector": [-1.05804525, -1.54789564, 0.1839591]}, {"vector": [0.02718927, 0.70426998, -0.62969963]}, {"vector": [-1.81359652, 1.25664463, 0.33419627]}, {"vector": [-0.13561982, 1.23674763, 0.65662449]}, {"vector": [0.62676996, -0.22528265, -0.59605642]}, {"vector": [-0.06846953, -0.48442701, 0.70181596]}, {"vector": [0.02733747, -0.09354643, 0.37880482]}, {"vector": [0.82496033, -1.2218742, -0.3695146]}, {"vector": [0.47770645, 0.13969636, -0.26176642]}, {"vector": [0.03372245, -1.3122283, -0.21440452]}, {"vector": [2.73153583, 2.40845568, -0.22946692]}, {"vector": [0.17309824, -0.51397197, 0.03494136]}, {"vector": [0.09998561, -1.78211479, 0.39303141]}, {"vector": [0.05797521, -0.28457427, 0.18978003]}, {"vector": [-0.82803994, -0.57818036, -0.30935462]}, {"vector": [0.09949406, 1.01653236, -0.09232063]}, {"vector": [-0.40279373, -1.61014968, -0.45121045]}, {"vector": [-0.4603299, 0.17952055, -0.01158889]}, {"vector": [-1.47092543, 1.16448248, 0.47618873]}, {"vector": [-0.44720153, 0.91471237, -2.57785986]}, {"vector": [1.39009624, 0.79846119, 0.19428445]}, {"vector": [-0.68952742, -0.71599107, 0.27705394]}, {"vector": [0.5180897, -1.36938836, -0.27371809]}, {"vector": [-0.56716241, -0.06492156, 0.3620331]}, {"vector": [0.09749868, 0.1745376, 0.7201522]}, {"vector": [0.28638736, 0.17599901, -0.13951428]}, {"vector": [-0.76113735, 0.56026733, 0.89191876]}, {"vector": [0.17295673, -0.47367655, 0.54564978]}, {"vector": [-0.24452855, 1.5063719, 0.15441269]}, {"vector": [0.28901657, -0.67609356, 1.11850451]}, {"vector": [0.03820239, -1.45289427, -2.28964136]}, {"vector": [-0.22203797, -0.39650414, 0.40776594]}, {"vector": [-0.40141963, -0.70024023, -0.07174095]}, {"vector": [-0.39083049, -0.6646651, -0.41332621]}, {"vector": [0.59750139, 0.21670627, -0.36326054]}, {"vector": [0.18377074, 0.97960411, 0.15568631]}, {"vector": [0.15032551, 1.18771508, 1.30159961]}, {"vector": [1.55419552, -1.92531613, 2.48066231]}, {"vector": [0.81562819, 0.86192154, -2.87724791]}, {"vector": [1.17010924, 0.45345245, 0.31998403]}, {"vector": [-0.81448945, 0.68805927, -0.45618111]}, {"vector": [-0.11873914, 0.2417498, -0.9801807]}, {"vector": [-1.71383439, 0.27037077, 1.64266638]}, {"vector": [-0.09045936, -0.06725355, -0.54425829]}, {"vector": [0.53704491, -1.06387019, 0.86272907]}, {"vector": [-1.33945552, 0.54088609, -0.44817377]}, {"vector": [-0.12777677, -1.62486385, -0.06564466]}, {"vector": [-0.42401763, 2.6389693, -0.71468202]}, {"vector": [0.42001329, -0.64004771, -0.24194716]}, {"vector": [0.73728156, -0.22506211, -0.76254965]}, {"vector": [0.36039674, 0.72961541, 0.3720043]}, {"vector": [-0.15740458, -0.74435652, -0.71882469]}, {"vector": [0.27689402, -0.3619573, -0.77996642]}, {"vector": [-0.34416377, -0.25651648, 1.69316544]}, {"vector": [-0.74122286, 0.48421931, 1.21844491]}, {"vector": [0.13924045, -0.0517302, 2.11227278]}, {"vector": [1.61395111, 1.89531299, -3.59001744]}, {"vector": [-1.16203047, -2.57679748, -0.55444645]}, {"vector": [0.07349131, -0.6003531, -0.79572836]}, {"vector": [-0.25256762, -0.34332749, -0.59720874]}, {"vector": [-0.69560618, -1.95376941, 1.1823008]}, {"vector": [0.64323078, 0.14340729, -0.46071762]}, {"vector": [-0.69469328, 0.43749212, 2.90713637]}, {"vector": [0.33498395, 3.04976528, -0.20359128]}, {"vector": [1.25293874, -0.35590472, 0.4997332]}, {"vector": [-0.06920723, 0.52176401, -0.6962578]}, {"vector": [-0.1170473, 0.96518268, 0.157134]}, {"vector": [-0.76640441, -0.10418664, -0.18112667]}, {"vector": [-0.12014008, -0.34432256, -0.90152472]}, {"vector": [-0.1924116, -0.68785142, 1.26009402]}, {"vector": [-0.6151949, -0.08886373, 0.01032761]}, {"vector": [0.87025022, -0.10759284, 0.05147638]}, {"vector": [-0.24278334, 0.2017752, -0.19985603]}, {"vector": [-2.6005983, 0.8737877, 1.45082464]}, {"vector": [1.8335706, 3.17290307, 0.30454799]}, {"vector": [1.35440988, -0.50889194, -2.091621]}, {"vector": [-0.58186511, -0.01070664, 0.80306732]}, {"vector": [0.2996541, 0.06105806, -0.29309527]}, {"vector": [0.38929965, -0.58525995, 0.29251193]}, {"vector": [0.31329638, -0.46128748, -0.15272548]}, {"vector": [-0.72220908, -1.91381527, -0.34779293]}, {"vector": [-0.28555807, -0.62778755, 0.03428274]}, {"vector": [-1.64889571, 1.47235717, 1.41522765]}, {"vector": [-2.05231514, -0.60543741, -3.04721197]}, {"vector": [4.08070683, -0.27229725, 0.74363322]}, {"vector": [-0.85339314, -0.09607126, -1.47415278]}, {"vector": [0.45852385, 0.03905672, -0.04480581]}, {"vector": [1.38861436, 0.49813284, 3.70455287]}, {"vector": [0.05995599, -0.01253413, -0.83005625]}, {"vector": [-0.06050404, -0.19601372, -0.37092449]}, {"vector": [-1.37269295, -0.82719297, -0.09626244]}, {"vector": [0.75737181, 0.26214401, 3.82684898]}, {"vector": [-0.50756298, 2.61264232, -2.98513369]}, {"vector": [0.22977761, 1.99270286, -1.98893774]}, {"vector": [-0.48143887, -1.09367726, -0.19523797]}, {"vector": [0.0196925, 0.69144392, -0.5992827]}, {"vector": [0.06397292, -1.88134711, 0.6178311]}, {"vector": [-0.26597279, -0.18662014, -0.22710932]}, {"vector": [-0.13189964, -0.3849006, 0.89028041]}, {"vector": [0.31605944, -2.01238811, 0.66074103]}, {"vector": [0.45085291, -0.25392239, -1.68953067]}, {"vector": [-1.31121981, -1.78455939, 0.94348899]}, {"vector": [0.00088852, -0.03153279, 0.09490526]}, {"vector": [-0.52770532, -0.93915571, 0.67296771]}, {"vector": [0.35762833, 1.84118539, 1.00885355]}, {"vector": [0.03487332, 0.58039166, -0.38514614]}, {"vector": [0.24904341, 0.30934212, -0.29185841]}, {"vector": [0.76239415, 0.16438914, 0.10538894]}, {"vector": [-0.01675553, 0.11386186, -0.45906929]}, {"vector": [2.54732631, 0.24975021, -2.71292345]}, {"vector": [-3.98117724, 1.06878697, -1.66001434]}, {"vector": [-1.70310862, 1.44874451, 0.46220778]}, {"vector": [-0.09637413, -0.02292155, 0.24014934]}, {"vector": [1.2452208, 0.95848172, 1.86115757]}, {"vector": [0.8212984, 0.41254799, 0.10622599]}, {"vector": [0.25888992, -0.35282644, -0.72582123]}, {"vector": [0.71397893, -2.73331812, 1.93959295]}, {"vector": [0.19394558, -1.02924529, 0.48942539]}, {"vector": [2.16743525, -0.76149653, 2.8413104]}, {"vector": [-1.15363067, -1.18571651, 0.52899365]}, {"vector": [-0.13898226, 0.54604501, 0.8964221]}, {"vector": [-0.0767926, -1.19783968, -1.05734648]}, {"vector": [-0.40376551, 0.30261313, -0.68488889]}, {"vector": [-0.56017363, 0.18323199, -1.24469049]}, {"vector": [1.15892411, 1.09800149, -0.09547579]}, {"vector": [-1.25885208, 0.85399128, -0.07932818]}, {"vector": [0.2658374, 0.16116976, -1.10499634]}, {"vector": [0.75667746, -1.16069771, 1.02599243]}, {"vector": [0.96798333, 3.41460258, 0.22448078]}, {"vector": [0.20767409, -0.72080495, 1.92033379]}, {"vector": [-0.23422763, 0.10846969, -0.71285633]}, {"vector": [-0.86358458, -0.20634318, -0.62205522]}, {"vector": [-0.26973946, -0.79995829, 0.39080272]}, {"vector": [0.58947188, -0.85521137, -0.69292575]}, {"vector": [-1.15940434, -0.4593898, 0.35385704]}, {"vector": [0.00514925, 0.67933304, -1.88762945]}, {"vector": [1.01837337, 0.33768155, 3.03041171]}, {"vector": [-1.56828661, -0.62447227, -4.82453155]}, {"vector": [0.92920157, -1.08844892, -1.63516915]}, {"vector": [-0.85190812, -0.44566628, -0.86338949]}, {"vector": [-1.07032978, 0.52415704, -0.35361798]}, {"vector": [1.36327803, 0.38520584, 0.95457626]}, {"vector": [0.27444386, 0.83885169, 0.70169815]}, {"vector": [0.73907846, -0.93973559, 1.43482111]}, {"vector": [-0.83385074, 1.01242698, 1.55520097]}, {"vector": [0.26204235, -2.829278, -0.08246883]}, {"vector": [0.21390413, 0.34204359, -0.1093851]}, {"vector": [-0.79877219, 1.21884256, -0.57606907]}, {"vector": [0.15587112, 1.26318593, 0.5962163]}, {"vector": [-0.26577276, 1.118412, -0.38047568]}, {"vector": [0.03942839, -0.72102442, 0.34295895]}, {"vector": [0.40311013, -0.06836226, -0.25743632]}, {"vector": [-0.32327638, 0.30317405, 0.02926292]}, {"vector": [0.3134652, -0.62699339, 0.43739689]}, {"vector": [2.12631543, -3.0113426, -2.41040381]}, {"vector": [-0.09911472, 0.7569102, 2.679501]}, {"vector": [-0.08956353, 0.59715094, 0.73078706]}, {"vector": [-0.36901215, 0.85834421, -0.40505188]}, {"vector": [-1.08095029, 0.39825414, -0.05542992]}, {"vector": [1.95872367, -0.1670995, 0.3740563]}, {"vector": [-0.60795688, 1.08332898, -1.35248053]}, {"vector": [-1.37712872, -0.39582039, 0.61570069]}, {"vector": [-0.46131273, -0.11972593, -0.17667897]}, {"vector": [0.89304907, 0.26493751, 2.08155461]}, {"vector": [0.55329495, 1.29385781, -2.07566905]}, {"vector": [0.35280911, -1.26264811, -0.3365586]}, {"vector": [-0.2346298, -0.01529113, -0.39748296]}, {"vector": [-0.12345583, 0.25691716, -0.99233514]}, {"vector": [-0.88583574, -1.39145291, 0.41833811]}, {"vector": [0.37189148, -0.06133055, 1.31436412]}, {"vector": [-0.73569884, 0.13872829, -0.13628466]}, {"vector": [-0.19142445, 0.77628187, 0.12407351]}, {"vector": [2.19452152, 1.80649924, -0.8486964]}, {"vector": [2.19502504, -1.02824101, -2.05484789]}, {"vector": [-2.09921959, -1.55356452, 0.39768505]}, {"vector": [-0.47699446, -0.43440875, 0.19540838]}, {"vector": [-0.04057788, -0.44698906, 0.33062238]}, {"vector": [-2.21905906, 1.00906202, 2.11105453]}, {"vector": [0.48745566, -0.61704368, -0.03365323]}, {"vector": [-0.35618229, 0.04413228, -0.25843298]}, {"vector": [0.315031, 1.22055348, 0.16086015]}, {"vector": [-1.17956632, -3.16845753, -0.05833429]}, {"vector": [1.08010625, -0.9552376, -0.8151023]}, {"vector": [1.66993279, 0.22752738, 2.908007]}, {"vector": [0.63969187, -0.48699868, 0.97564219]}, {"vector": [-1.07847545, 4.51320211, -1.43900332]}, {"vector": [-0.03928061, 0.38650178, 0.31898803]}, {"vector": [-0.03764477, 0.41460724, 0.47325983]}, {"vector": [-0.81353074, -0.32751464, 0.52181811]}, {"vector": [-0.24123301, -0.60363007, -2.8852753]}, {"vector": [-0.71623641, 0.94196767, 2.11849351]}, {"vector": [-1.13588255, -1.64087844, -2.78828334]}, {"vector": [0.82952301, 0.41641292, 1.27877063]}, {"vector": [-0.70641428, -1.81572071, -0.50059617]}, {"vector": [-0.14004716, 0.42804064, 0.00540004]}, {"vector": [-0.447428, -0.3468008, 0.69892583]}, {"vector": [2.35887163, 0.35274421, 0.48739463]}, {"vector": [0.17940423, 0.85753498, 0.17572447]}, {"vector": [-0.22179043, 0.80669952, -1.4758296]}]}}, "Predicted force": {"kind": "arrow", "parameters": {"global": {"baseRadius": 0.1, "headRadius": 0.17500000000000002, "headLength": 0.2}, "atom": [{"vector": [1.40197682, 2.89226651, 1.03925037]}, {"vector": [-3.27889919, 0.54231548, 0.19458096]}, {"vector": [2.61794949, 0.83880961, -3.23489022]}, {"vector": [-0.66845429, -0.6434046, 0.10782316]}, {"vector": [0.47822535, -2.3362031, 1.25808024]}, {"vector": [-0.33455658, -0.42575115, 0.18501773]}, {"vector": [0.60424507, 1.21402526, -0.74093205]}, {"vector": [-0.45873782, -0.27051222, -0.35037774]}, {"vector": [-0.36174884, -1.81154561, 1.5414474]}, {"vector": [-1.07846677, -1.45449936, 0.93538976]}, {"vector": [2.14812517, -1.14043558, 2.21367216]}, {"vector": [-0.02550244, 0.51113254, 1.48134637]}, {"vector": [-0.34519142, -0.62668997, -2.28709674]}, {"vector": [0.24182028, 0.40939894, 0.04780659]}, {"vector": [-0.48548812, -0.63779521, -1.59754992]}, {"vector": [-0.38600102, 2.68452311, -1.34225881]}, {"vector": [-0.0695349, -0.03182518, 0.59028733]}, {"vector": [0.00023925, 0.28619051, -0.04159726]}, {"vector": [-0.26432818, -0.73765987, 1.17818689]}, {"vector": [1.75228953, 2.4723134, 1.96411061]}, {"vector": [-1.21646309, 2.94229221, 0.34462667]}, {"vector": [-0.04345173, -0.16147807, -0.18531293]}, {"vector": [-0.1958783, -0.7706089, -0.41829461]}, {"vector": [0.18184328, 0.30067441, -0.32855979]}, {"vector": [-0.58851379, -1.75230873, 0.18124643]}, {"vector": [0.50157923, -1.03306282, -1.51773655]}, {"vector": [-0.12707683, -1.26016164, -1.21826649]}, {"vector": [0.10968313, -0.47149363, 1.31337047]}, {"vector": [0.19247997, 2.20281839, -0.78391039]}, {"vector": [0.42308098, -0.14592618, 0.06825927]}, {"vector": [0.28815898, 0.31716293, -0.5588575]}, {"vector": [-0.69089615, 0.28860658, -0.26298741]}, {"vector": [0.04761865, -0.74342489, 0.92395127]}, {"vector": [-0.10026527, -1.10382247, -0.28739607]}, {"vector": [-0.35330984, -0.12787127, 0.10370874]}, {"vector": [0.08344938, -0.21604978, -0.51613826]}, {"vector": [-1.7606833, -2.61279941, 0.67675185]}, {"vector": [-0.65756404, 2.13778281, -0.81812209]}, {"vector": [1.49474406, -0.62371069, -0.46276373]}, {"vector": [-0.02253959, 1.20281219, -0.53858179]}, {"vector": [0.38540947, 0.54631341, 0.37637314]}, {"vector": [-0.32271758, 0.11917159, -0.16142297]}, {"vector": [0.27806744, -0.8802827, -0.1508912]}, {"vector": [1.21274495, -0.43800589, 1.03781247]}, {"vector": [-0.60746145, 0.54871845, 0.04084419]}, {"vector": [1.23728561, 2.1032002, 0.60522377]}, {"vector": [2.71153498, -1.76772881, 0.29087535]}, {"vector": [-1.84291291, 2.08098531, 0.32414547]}, {"vector": [-0.41899049, -0.14041477, -0.42661172]}, {"vector": [-0.22956254, -1.5605402, 0.59494603]}, {"vector": [-0.36428779, -0.98863202, 0.22924693]}, {"vector": [0.34670466, 1.74571288, -1.04752541]}, {"vector": [-1.91322875, 0.01617256, -0.51801014]}, {"vector": [0.47345716, -1.48875499, -0.05229011]}, {"vector": [3.55893803, -0.22698778, 1.13662004]}, {"vector": [-1.89120293, 0.27972999, 1.78385162]}, {"vector": [0.21123245, -0.52440649, -1.06167853]}, {"vector": [0.25628245, -1.55798912, -0.07222316]}, {"vector": [0.46153951, 0.84040517, 0.45870817]}, {"vector": [-0.62249327, -1.07375574, 0.12054682]}, {"vector": [-1.62502396, -0.14806989, -1.8628509]}, {"vector": [-0.59370434, 2.24978161, -0.64439154]}, {"vector": [0.24443199, 0.16129249, 0.14141768]}, {"vector": [0.05108079, 1.96249032, 0.58126396]}, {"vector": [0.03461778, -1.74842203, 0.23064917]}, {"vector": [-0.33141482, 0.10770062, 0.67817509]}, {"vector": [-0.26419136, -1.70120358, -0.47371992]}, {"vector": [0.03767978, 0.3666569, -0.38630825]}, {"vector": [-0.56721473, 1.2343061, 1.56046915]}, {"vector": [0.60221571, 0.99374253, -1.37257099]}, {"vector": [0.32641625, -1.00218427, -0.58772933]}, {"vector": [0.11081077, -0.21308628, -0.23022898]}, {"vector": [0.4266513, -2.00990701, -2.3651278]}, {"vector": [-1.35395646, -1.99584234, -0.81012201]}, {"vector": [-0.1536783, 0.12510604, -1.45503783]}, {"vector": [-0.10710812, 0.93853962, 1.25871968]}, {"vector": [-0.51198983, 0.5047822, 0.26869625]}, {"vector": [-0.44385001, 0.48166236, 0.65115017]}, {"vector": [1.02749026, 0.08337505, -0.0768764]}, {"vector": [0.80684555, 0.66801214, 1.33619094]}, {"vector": [0.30959576, 1.20427179, 1.19240654]}, {"vector": [-3.33103824, -0.55677515, 2.06915379]}, {"vector": [-1.1033144, -0.77459651, -1.50572395]}, {"vector": [0.43900514, 0.76960599, -0.03466386]}, {"vector": [0.31297299, 0.44538116, -0.15666966]}, {"vector": [0.53884435, -0.46842608, -1.83434534]}, {"vector": [1.03850234, -0.17810637, 1.14652109]}, {"vector": [-0.17284438, 0.2986092, 0.22408637]}, {"vector": [1.39116383, 0.75354499, -0.91026413]}, {"vector": [0.88670814, -0.28923714, 1.0019058]}, {"vector": [0.79712248, -0.32891905, 1.11217427]}, {"vector": [0.7918576, -2.3448658, 0.23649026]}, {"vector": [-2.26422572, -0.77870119, 0.60199934]}, {"vector": [0.04080349, 0.76437473, -0.31523219]}, {"vector": [-0.99755913, 1.00610018, -0.57996428]}, {"vector": [-0.06103028, 0.67799389, -2.38094807]}, {"vector": [0.07155758, -0.1677005, 0.58188856]}, {"vector": [-0.05735865, -0.4154219, 1.06884897]}, {"vector": [1.67883277, 1.58713984, -0.325257]}, {"vector": [-1.27024901, 0.11706007, 1.61412811]}, {"vector": [3.50159597, 0.29184598, -1.92028916]}, {"vector": [-0.53375614, -0.13831198, -0.51313061]}, {"vector": [0.18849954, -0.47027549, 0.37519759]}, {"vector": [0.54988784, 0.77546746, -0.80378783]}, {"vector": [-0.68134868, 0.4330107, -1.18455839]}, {"vector": [-1.59473288, -0.04714677, 1.81002402]}, {"vector": [-0.18205547, -0.15327239, 0.35603851]}, {"vector": [0.02215895, -0.80837762, 0.26637775]}, {"vector": [2.22425246, -0.35942858, -0.30296695]}, {"vector": [-0.02272856, 1.82101655, 4.20835447]}, {"vector": [-1.5318017, -0.53482985, -0.91789162]}, {"vector": [-0.06086249, 0.13753113, -0.67543197]}, {"vector": [-1.14839637, 0.08356674, -0.02020808]}, {"vector": [-0.04840612, 0.53605777, 0.02706787]}, {"vector": [-0.30993944, -0.56496614, -3.18658113]}, {"vector": [-0.43123364, -2.17323422, -0.23018634]}, {"vector": [1.32911599, 1.05428672, 1.09784389]}, {"vector": [0.79629618, -0.10785639, 0.52180666]}, {"vector": [-1.01965022, 0.31148434, -3.53578925]}, {"vector": [1.18818521, 0.6799913, -0.66999567]}, {"vector": [-1.1505332, -0.74485999, 0.55496025]}, {"vector": [-0.34945279, 0.51969212, 0.31996828]}, {"vector": [-0.85352784, 0.04744418, 0.8927117]}, {"vector": [1.05434644, 0.03145266, 1.7666676]}, {"vector": [0.1629715, -0.9235065, 0.30679703]}, {"vector": [0.17136441, 0.1861583, -0.15712647]}, {"vector": [0.02118064, -1.20416665, -1.95308745]}, {"vector": [-0.22929521, -2.37908888, 1.54044271]}, {"vector": [-0.34799463, 0.83947361, 1.58007205]}, {"vector": [-0.12904292, -0.41896835, 0.0743005]}, {"vector": [0.65862417, 1.21608329, -0.00865799]}, {"vector": [0.23908263, 0.62413144, -0.23688552]}, {"vector": [0.62644923, 1.08770728, -0.66174942]}, {"vector": [-0.1582998, 0.32863665, 0.36598322]}, {"vector": [-0.68070418, -0.09380843, -0.70041788]}, {"vector": [-1.39230788, -0.79205793, 0.25167763]}, {"vector": [1.66405582, -0.76519859, -0.82233799]}, {"vector": [0.72635424, -3.65883493, 0.89827204]}, {"vector": [-0.06579763, -0.20374562, -0.33372328]}, {"vector": [0.37219733, 0.45958379, 0.01965125]}, {"vector": [0.5310145, 0.99167085, 0.40003222]}, {"vector": [-1.12995124, 1.32460999, -0.3558073]}, {"vector": [-0.46010926, -0.57585502, -0.35302165]}, {"vector": [-0.24545592, 3.21982741, 0.29525706]}, {"vector": [0.07155712, -1.18431628, 1.58949435]}, {"vector": [-2.56807041, 0.05926937, 0.38866466]}, {"vector": [-0.00075603, -0.97376132, 0.70822334]}, {"vector": [-0.71894681, 1.19023275, -0.72018123]}, {"vector": [1.12196541, 0.42919344, -0.49923444]}, {"vector": [0.83647573, 0.3655664, -0.48212552]}, {"vector": [0.75652194, 0.19200656, -0.70918]}, {"vector": [0.48761994, -0.26362118, 0.03812163]}, {"vector": [0.01363314, 0.18543018, -0.31378287]}, {"vector": [-1.65497732, 2.49047756, -1.56813955]}, {"vector": [0.7151342, 0.12482193, -0.09464972]}, {"vector": [0.78915477, 0.39701277, -0.5362016]}, {"vector": [-0.47705707, -0.39645147, 0.01239839]}, {"vector": [0.12662196, -0.51440471, 1.02399182]}, {"vector": [0.8178944, -0.65332609, 0.5395003]}, {"vector": [-0.82448417, -0.80401433, -0.31524563]}, {"vector": [0.57157588, -0.39975184, -0.13382305]}, {"vector": [-0.06386231, -0.24436362, 1.07216907]}, {"vector": [-1.16670442, 2.78608131, 4.206563]}, {"vector": [3.64276624, 0.53276777, 0.07414073]}, {"vector": [1.14047551, -1.16883445, -2.39380312]}, {"vector": [-0.80629659, -0.19290765, -1.20396757]}, {"vector": [-0.00807683, -1.42674732, -0.93237883]}, {"vector": [-1.96995783, -0.85084838, 1.10516357]}, {"vector": [-0.41015443, -1.20801592, -0.90033376]}, {"vector": [-0.44936991, 0.53609174, -0.60351121]}, {"vector": [0.02731834, 0.99241304, 0.64812744]}, {"vector": [0.89098597, 1.56732416, -3.55724239]}, {"vector": [-2.20262933, 3.24967861, 0.24029124]}, {"vector": [-0.46622229, 0.29030454, 0.07667612]}, {"vector": [-0.58313274, -2.62183642, 1.70524025]}, {"vector": [0.23177387, -0.02234664, 0.88815427]}, {"vector": [1.39832723, -0.85611761, -1.06855154]}, {"vector": [1.30547309, -0.52568436, 2.13993216]}, {"vector": [-0.68335503, -1.08022141, -0.40597895]}, {"vector": [0.1087795, -0.00110087, -0.01852138]}, {"vector": [0.0811739, -0.75635743, -1.85773361]}, {"vector": [0.0610799, -0.33571431, -0.67838597]}, {"vector": [-3.87322998, 0.03947695, 0.12623668]}, {"vector": [0.28575015, 1.47524977, -0.55120671]}, {"vector": [0.89561492, -0.0059804, -0.06847805]}, {"vector": [1.89323068, 0.11826899, 0.77194929]}, {"vector": [-1.14838028, 0.65207851, 0.10634226]}, {"vector": [0.6608848, -0.94554824, 0.77330101]}, {"vector": [1.14387596, -0.2414739, 1.37797499]}, {"vector": [-0.1934332, -0.11313558, 0.01265469]}, {"vector": [-1.32398033, -0.15739185, 0.15402767]}, {"vector": [1.1788255, 1.46607816, 0.21761495]}, {"vector": [-0.35790434, 0.17364271, -0.14676863]}, {"vector": [0.4134357, 0.76055121, 0.04045132]}, {"vector": [0.22564869, -0.57645643, -0.17671545]}, {"vector": [0.48239022, -0.55836344, -1.04180717]}, {"vector": [1.25909686, 0.69703984, 1.06755137]}, {"vector": [-1.68407941, -1.69196427, -0.12700878]}, {"vector": [1.95966446, -0.31117374, 0.36709282]}, {"vector": [0.82774395, 2.84066343, -2.30802774]}, {"vector": [-1.13127422, -1.00122142, -0.55217689]}, {"vector": [-0.05869703, 0.31241471, 0.12659061]}, {"vector": [-0.7142781, -1.0001272, -0.08291632]}, {"vector": [-1.05763268, -1.01945806, 0.72021282]}, {"vector": [-0.38613462, 0.22869509, 1.13873172]}, {"vector": [0.37002182, -0.88309574, -0.23750536]}, {"vector": [0.19058649, 0.83330268, 0.82799852]}, {"vector": [-0.52309799, 2.61905503, -2.47415066]}, {"vector": [-0.11446035, 1.40248275, 1.48443985]}, {"vector": [-0.83421159, -2.18066263, 0.85689342]}, {"vector": [0.72582859, -0.2363234, -0.2030347]}, {"vector": [2.28395104, 0.80386209, 1.07086325]}, {"vector": [-2.38256955, -1.36741912, -1.50996983]}, {"vector": [0.10750374, -0.53954923, 1.04887128]}, {"vector": [0.92509615, -0.18894285, -0.82183766]}, {"vector": [-0.18804018, -0.31250259, 0.547925]}, {"vector": [-1.37225235, -1.99434042, -0.60239094]}, {"vector": [3.68510294, 1.21777475, -4.5573349]}, {"vector": [-0.88507366, 2.2927115, 0.01743102]}, {"vector": [-0.69577855, 0.23401287, 0.09406415]}, {"vector": [0.94550788, 0.73027384, 1.16072559]}, {"vector": [-0.37554815, -0.92854363, -0.83658469]}, {"vector": [-1.29946375, 0.85872853, 3.57665348]}, {"vector": [-0.7879442, -1.49072957, 1.39216423]}, {"vector": [0.78544974, -0.91988808, -0.24472763]}, {"vector": [1.31516576, 1.96686876, -1.42363989]}, {"vector": [1.36325204, 2.17478037, -1.65033841]}, {"vector": [-1.30729926, 1.54448259, 0.78331351]}, {"vector": [0.43989491, -0.50329918, 2.45521712]}, {"vector": [-0.91023916, -0.96250969, -0.89965594]}, {"vector": [-0.66417623, -0.2546677, 0.33134907]}, {"vector": [-0.21909542, -1.44961464, 0.0217135]}, {"vector": [0.01398693, -1.07032609, 0.83795643]}, {"vector": [-0.03148921, -1.44571447, -0.45591539]}, {"vector": [-1.07383549, -0.2087452, 0.09339698]}, {"vector": [0.58558732, 1.82209182, -1.39814293]}, {"vector": [1.42903531, -0.76574397, -2.22697353]}, {"vector": [0.01637936, -0.46382689, -0.00284433]}, {"vector": [0.10521302, -0.91065121, -0.13681048]}, {"vector": [-0.86860555, -0.10124442, 1.05817282]}, {"vector": [-1.46156144, 0.80961138, 0.05870442]}, {"vector": [0.64967006, -0.89214158, 1.52050829]}, {"vector": [0.61811763, 0.71064961, 1.03398883]}, {"vector": [-0.99153113, -0.92000985, 1.68145669]}, {"vector": [-1.12221849, -2.11155605, -0.53541982]}, {"vector": [1.70829082, 1.2953794, 0.26778114]}, {"vector": [0.65249461, -0.31812775, 0.08380643]}, {"vector": [-0.30695665, 0.32952154, -0.81513387]}, {"vector": [0.20544289, 2.09561348, -0.72082293]}, {"vector": [0.56373692, 0.44417906, 0.87828803]}, {"vector": [-0.08592282, -0.10673823, -0.53556633]}, {"vector": [-0.62333608, -0.70826149, -0.30438924]}, {"vector": [0.3009102, 0.73557043, 1.93236876]}, {"vector": [-0.59679389, -2.98108387, -3.37143087]}, {"vector": [0.40534988, 0.84177691, -0.44566908]}, {"vector": [-0.7679069, -0.36829582, -1.20763266]}, {"vector": [-0.33452886, -0.17977676, 0.94133174]}, {"vector": [0.3930065, 0.33467299, 0.37145126]}, {"vector": [-0.27913508, 0.55111992, 0.79411721]}, {"vector": [0.55218077, 0.59607816, 1.44043398]}, {"vector": [0.3269175, 0.46993789, -0.45497018]}, {"vector": [1.6805135, 0.37730655, -1.14115274]}, {"vector": [0.10416323, 2.15991449, 0.60050088]}, {"vector": [0.98628378, 0.40965936, -0.66829926]}, {"vector": [-1.18123388, -1.16355777, 0.62024927]}, {"vector": [-0.00135002, -0.55740744, 0.39783961]}, {"vector": [-0.37237695, 0.38512602, 0.07668241]}, {"vector": [-0.18100086, -0.55541939, -0.80196673]}, {"vector": [-0.85054392, -0.8407222, 0.90034258]}, {"vector": [-0.18445474, -0.21489973, 0.01580383]}, {"vector": [1.07928562, 2.14258361, -0.46927711]}, {"vector": [-1.03676224, -2.46312451, -0.49881935]}, {"vector": [-1.18036485, 0.73908079, -0.93200099]}, {"vector": [-0.58066452, 0.4822664, -0.02353652]}, {"vector": [-0.49086758, -0.57722974, -0.1292949]}, {"vector": [0.96282709, 0.22878881, 0.86053586]}, {"vector": [1.43624902, -0.05225736, 1.08312798]}, {"vector": [-0.16886435, 0.96058738, -0.49080691]}, {"vector": [-0.02083834, -1.46069527, 0.60007197]}, {"vector": [-0.24022079, 1.98467326, -2.15523481]}, {"vector": [-0.58602661, -0.0294604, 1.93325794]}, {"vector": [0.80154061, -1.90982032, -0.26841319]}, {"vector": [0.29674363, 1.21921611, 1.56570303]}, {"vector": [-0.12113956, -1.38561785, 0.5051493]}, {"vector": [-0.51274592, 0.02741397, 0.87370425]}, {"vector": [1.18018317, 1.21121407, -0.86617744]}, {"vector": [-0.51732874, -1.50404, -1.75523174]}, {"vector": [-0.30100572, 0.38642079, 0.16724294]}, {"vector": [-1.18712807, 0.61516291, 0.64980543]}, {"vector": [0.60300958, 0.17256887, -0.14489268]}, {"vector": [0.34930712, 0.22821072, -0.42020917]}, {"vector": [-0.16197222, -1.47405183, -0.35823911]}, {"vector": [0.31169528, 0.58499515, -0.52093357]}, {"vector": [-0.35823327, -1.78026223, 0.36101219]}, {"vector": [0.59104335, 0.61638755, -0.20502035]}, {"vector": [0.2164706, 0.89062309, 0.03670329]}, {"vector": [-0.36419255, 0.14636551, 0.60177392]}, {"vector": [2.38315296, 0.29121158, -0.23775473]}, {"vector": [-2.20288086, -2.36982584, 0.55601388]}, {"vector": [-1.09933853, -1.97154009, 2.17855477]}, {"vector": [-0.34926307, -0.21695292, -0.33192891]}, {"vector": [-0.06101459, 1.15859401, -0.39991891]}, {"vector": [0.13799798, -0.17873424, -0.25954595]}, {"vector": [1.53142786, 1.99023676, 0.67640972]}, {"vector": [-0.34332392, -0.32618576, -0.74813175]}, {"vector": [0.00324262, 1.62319648, -1.43369806]}, {"vector": [0.04325125, 0.59305239, -1.37599111]}, {"vector": [1.75537658, -1.57673156, -1.36060703]}, {"vector": [2.15826464, -0.10112908, -0.86675441]}, {"vector": [0.3968693, -0.5139063, 0.17945665]}, {"vector": [-2.10668087, 0.31959292, -0.27830955]}, {"vector": [-0.72342122, 0.21343181, 0.16810632]}, {"vector": [-0.14139956, -0.35510346, 1.66365707]}, {"vector": [-0.48198882, 1.29725611, 0.40505499]}, {"vector": [-0.90027118, 0.12353735, 1.46538687]}, {"vector": [-1.01068604, 0.99832594, 1.10556805]}, {"vector": [1.8546648, 0.3363215, -1.24553359]}, {"vector": [-0.28545347, -1.39424157, 0.14029151]}, {"vector": [1.02511454, -0.41268778, 0.04335787]}, {"vector": [-0.1163289, -0.45350683, -0.70501161]}, {"vector": [0.32929611, 0.99738932, -0.7452063]}, {"vector": [-0.85088348, 1.15212512, 0.77849674]}, {"vector": [-1.21235919, -0.10021383, -0.50483149]}, {"vector": [0.26663533, -1.12351155, 1.13286901]}, {"vector": [1.41041005, -1.16016054, 2.28562117]}, {"vector": [-0.66105026, -1.07644105, 1.89171767]}, {"vector": [-0.31814849, -0.3988106, -1.81555581]}, {"vector": [-0.00063819, -0.34824079, 0.43581364]}, {"vector": [-0.40542883, 1.42273998, -1.27662182]}, {"vector": [-0.62183619, 1.72590196, -0.77284193]}, {"vector": [1.36389077, 0.45291248, -0.68122047]}, {"vector": [-1.20694792, -0.78339672, -0.45449945]}, {"vector": [0.43974873, 0.16549495, 0.38758716]}, {"vector": [2.65508819, 0.25360206, 1.71862507]}, {"vector": [1.98390937, -0.37507817, 1.84380746]}, {"vector": [-1.64160681, -0.05607319, -1.340662]}, {"vector": [-1.25124681, 0.30587101, -0.04180835]}, {"vector": [-0.80730975, -0.31261575, -1.45833874]}, {"vector": [0.28118291, -0.47499159, -0.18919918]}, {"vector": [-1.82037127, 1.14809322, -1.49754345]}, {"vector": [0.16753408, -0.06439139, -0.45145029]}, {"vector": [0.4328202, -0.42441607, 1.41656971]}, {"vector": [-0.00072631, 1.06714797, -1.65628803]}, {"vector": [0.52171469, 0.17433828, 2.3652606]}, {"vector": [-1.64060426, 0.81229317, 0.4650535]}, {"vector": [-0.67884475, -0.3099851, -0.24949774]}, {"vector": [-0.11472499, -0.59019029, 0.5397023]}, {"vector": [0.10975838, -0.17422046, 0.21929382]}, {"vector": [-0.64931405, 0.01709914, -0.30831531]}, {"vector": [0.42053804, 0.30186474, -0.99698865]}, {"vector": [2.03220344, -1.29834747, -0.37822038]}, {"vector": [-0.00749218, -0.18199453, 0.40744576]}, {"vector": [2.14154387, 0.02010292, 1.15219271]}, {"vector": [-0.99547625, 1.30108321, -0.59546065]}, {"vector": [-0.10775718, -0.817765, 0.79101783]}, {"vector": [0.93191159, 0.84591466, -0.26342511]}, {"vector": [0.03625372, 0.48643485, 0.08936479]}, {"vector": [-1.3718642, -2.04524088, -1.05015302]}, {"vector": [-0.27404636, -0.31608033, -0.15057054]}, {"vector": [-0.35307312, 0.70754486, -0.38041162]}, {"vector": [3.16635752, 0.49996501, -0.71870917]}, {"vector": [-0.20436068, 0.76673549, 0.96214551]}, {"vector": [-0.72723424, 2.50462008, -1.776613]}, {"vector": [-2.21820903, -0.43773752, -0.94122231]}, {"vector": [-0.28384078, 0.35598743, -0.67094922]}, {"vector": [0.64083874, -1.01310515, 0.49644458]}, {"vector": [-0.71227932, -0.76083362, 0.60623354]}, {"vector": [-0.53033251, 0.37893292, 0.3179273]}, {"vector": [0.86905986, -2.29456472, 1.72474265]}, {"vector": [-2.10517693, -3.56260777, 1.13438678]}, {"vector": [2.88450265, 2.79721355, 1.29204762]}, {"vector": [1.71363473, 0.15778017, -1.94638872]}, {"vector": [-0.5804131, 0.96475613, -0.30895281]}, {"vector": [0.41212332, 0.0979546, 0.42448348]}, {"vector": [-1.48244941, -0.3866744, -0.02678487]}, {"vector": [-0.97586799, -0.11802648, 0.90659678]}, {"vector": [0.67721611, -0.72946471, -1.52531266]}, {"vector": [-0.54356945, 0.77906871, 0.04992436]}, {"vector": [1.51985514, -0.2444561, -0.89749837]}, {"vector": [0.76744372, 2.43156123, 1.33913779]}, {"vector": [-0.54930085, 0.05731538, 0.9405666]}, {"vector": [-0.55996108, -0.66294926, 0.44516745]}, {"vector": [-0.8231532, 0.03723831, 0.98078448]}, {"vector": [-0.05835102, 0.38396835, -1.16175067]}, {"vector": [-0.36885303, -1.16292822, 0.16225371]}, {"vector": [-0.53747129, -0.96513641, 0.06218274]}, {"vector": [0.60979146, 0.12538677, -1.87084341]}, {"vector": [0.78902113, -1.07269716, -1.53728569]}, {"vector": [-3.26322412, 2.60842896, 0.52254295]}, {"vector": [1.226403, -1.07843232, -1.02179527]}, {"vector": [-0.76118422, -0.74547124, 0.43048224]}, {"vector": [-0.17861092, 1.24933994, 0.54124969]}, {"vector": [2.48016644, -0.49787372, -1.35824084]}, {"vector": [0.76069206, -0.8354882, 0.43526733]}, {"vector": [-0.05069123, -0.23160112, -0.16501254]}, {"vector": [-1.00257206, 0.60379463, 2.15279222]}, {"vector": [0.07896632, -0.36642262, -0.80327255]}, {"vector": [-1.18039632, -2.23841214, -1.89022779]}, {"vector": [1.80162466, -0.59303141, -0.60665041]}, {"vector": [0.14427382, 0.51956773, 0.07722367]}, {"vector": [-0.90239799, -0.44819579, 0.06570619]}, {"vector": [0.75116497, 0.02984121, 1.34866643]}, {"vector": [-0.96716452, 1.71158409, 0.5696069]}, {"vector": [1.97812784, 0.31102419, -0.14774998]}, {"vector": [-1.70419872, 1.07404459, 1.38669753]}, {"vector": [-1.81644988, 0.42380595, -1.05331922]}, {"vector": [-0.08865932, -1.17380416, 0.7764675]}, {"vector": [1.40757382, -1.29748225, -0.91928375]}, {"vector": [0.82058787, 0.4123705, -0.27959251]}, {"vector": [-0.56094855, 0.60675424, 0.35848451]}, {"vector": [0.62794453, -0.60275412, 0.67471653]}, {"vector": [0.60350269, 0.80373281, 0.17431173]}, {"vector": [-0.26152503, 0.53321022, -0.1945444]}, {"vector": [-0.7320261, 0.29416686, 0.46275973]}, {"vector": [1.10508907, -0.98100913, 2.09250712]}, {"vector": [-0.32107103, 0.52482432, -0.38445309]}, {"vector": [-1.7697227, 2.13822269, 0.39559829]}, {"vector": [0.36631724, -0.48883715, 0.04163596]}, {"vector": [0.04313622, 0.59774727, -1.1516223]}, {"vector": [-0.57276958, 0.0167101, 0.46460247]}, {"vector": [-0.8457154, 0.07253964, -0.08673155]}, {"vector": [0.60299271, -0.99014562, 0.40217108]}, {"vector": [1.3917433, -0.89005208, -1.77370811]}, {"vector": [-0.79993051, 2.66346645, -2.01665545]}, {"vector": [0.66439164, -3.1016643, -1.67375159]}, {"vector": [-0.4431363, -0.6276803, -0.32611883]}, {"vector": [1.37155867, 1.14102888, 1.5550679]}, {"vector": [-0.10909306, -1.38644063, 1.5983156]}, {"vector": [-0.23260094, -0.88338232, 0.46851805]}, {"vector": [0.5971179, 2.34195042, -1.01506281]}, {"vector": [-1.08403897, -0.32671863, 1.59772456]}, {"vector": [0.03573172, 0.17944083, -0.18803725]}, {"vector": [0.96948111, 0.13505933, -0.75047255]}, {"vector": [1.19665647, 2.53456998, -0.11500973]}, {"vector": [-1.86517179, 2.14233637, 1.3629868]}, {"vector": [0.33474985, -0.10316758, -0.31602335]}, {"vector": [0.35031268, 0.04474092, 0.25664976]}, {"vector": [-1.57658827, -0.03604633, 0.04953635]}, {"vector": [0.04147461, -1.34698141, -1.29779983]}, {"vector": [-0.32061619, -0.72413838, 1.29330862]}, {"vector": [0.86970145, -2.64637303, -0.48317617]}, {"vector": [1.60911179, 0.853724, 2.19962502]}, {"vector": [0.72325158, 0.34742722, 0.9126485]}, {"vector": [0.44297725, -0.20549259, 0.23924243]}, {"vector": [-0.24651094, 0.6534059, -1.41489053]}, {"vector": [0.05948034, -0.60678029, 0.19509763]}, {"vector": [-0.31072906, -0.63930035, 0.41275048]}, {"vector": [-0.62275743, 0.86199802, -0.06994827]}, {"vector": [-1.06111693, -1.29122007, -1.15946507]}, {"vector": [-0.59370691, 0.02623825, -1.31506038]}, {"vector": [-0.24808928, -0.79531306, -2.14735627]}, {"vector": [4.35517693, -0.32899961, -0.79435802]}, {"vector": [0.17140806, 0.11437365, -0.75210255]}, {"vector": [0.56489593, 0.00425261, 0.02885329]}, {"vector": [-0.0282777, -0.383223, 1.02305758]}, {"vector": [-0.1484763, -0.42564127, 0.81003362]}, {"vector": [-2.4691534, 0.44596076, 0.24712099]}, {"vector": [-0.55419886, 0.47871366, 0.78421724]}, {"vector": [-1.64328527, 0.88987607, 0.80053443]}, {"vector": [0.44985706, 0.87845898, -1.37443995]}, {"vector": [1.40244281, 1.56090021, -1.84619284]}, {"vector": [-0.56461656, -1.52321982, -0.76855922]}, {"vector": [-0.46442735, -0.26475379, 1.35678411]}, {"vector": [0.53462297, 0.24813905, 0.72539663]}, {"vector": [-0.40371484, 1.00026965, 1.4464488]}, {"vector": [-0.7770257, -0.57921213, -0.81268454]}, {"vector": [0.09300323, -1.62484527, 0.57336497]}, {"vector": [-0.2701416, 0.30426311, 0.69988245]}, {"vector": [1.34226155, -0.16045606, -0.66542476]}, {"vector": [-0.29917645, -2.32681465, 0.7691735]}, {"vector": [-0.56797892, 1.78570724, 1.32285249]}, {"vector": [0.76973176, 0.64126217, -0.99722779]}, {"vector": [0.80812395, -0.10458846, 0.14392856]}, {"vector": [-0.5560925, 0.75007808, -0.35842001]}, {"vector": [-1.0233916, 0.73534727, 1.48444772]}, {"vector": [0.50501966, -0.28693557, -0.36459881]}, {"vector": [-0.97849762, -1.03360033, -1.33473098]}, {"vector": [3.30582428, 0.65482914, 2.47247434]}, {"vector": [-2.06837654, 0.87359154, 0.71999204]}, {"vector": [-0.23385233, 0.54392892, 0.29443067]}, {"vector": [-0.29604036, -0.63977766, 0.39670941]}, {"vector": [-1.69105434, 0.0495649, -3.23076773]}, {"vector": [1.34651744, -0.39925849, 0.31509751]}, {"vector": [-0.10266044, -0.97620213, 0.19998336]}, {"vector": [0.46081787, 0.723355, -1.10943532]}, {"vector": [-0.72117561, -0.83003122, -0.05848426]}, {"vector": [2.10999155, -0.68051445, -2.84628868]}, {"vector": [5.32155609, 0.412543, 0.58661771]}, {"vector": [-0.49073118, 0.65983039, -0.03966141]}, {"vector": [-0.84119922, -0.83718276, 0.46479836]}, {"vector": [0.31531855, -0.08969531, 0.25880656]}, {"vector": [-4.513062, -0.55742621, 1.39508224]}, {"vector": [-0.59350508, 1.17637515, -0.05335394]}, {"vector": [-0.46387702, 0.53287709, 0.07448591]}, {"vector": [-0.84449118, -0.61680669, 0.15951364]}, {"vector": [-0.6324088, -0.48044395, 0.34724712]}, {"vector": [3.37528133, -0.3381058, -1.9362129]}, {"vector": [1.6405766, 1.53645253, 1.83436108]}, {"vector": [-0.41653329, 1.12113595, 0.54441893]}, {"vector": [0.3382006, 0.97606897, -0.83183634]}, {"vector": [-0.17839482, 0.31444165, 0.2095055]}, {"vector": [-2.27124071, -0.87318075, 0.03522264]}, {"vector": [0.32426363, -0.19148199, 0.52475631]}, {"vector": [-2.17974424, -2.06488633, -0.72746229]}, {"vector": [0.18574929, 1.95756102, -0.72334909]}, {"vector": [-0.71932912, -0.39912903, 0.27063406]}, {"vector": [-0.65767348, 1.1083796, -0.37437117]}, {"vector": [0.10704054, -1.04658639, 0.40484464]}, {"vector": [0.03229332, -0.27024204, 0.43274406]}, {"vector": [-0.02446455, 0.02650189, 0.51969904]}, {"vector": [0.24841644, -0.04163608, 0.38958555]}, {"vector": [0.17641732, -0.15361664, -1.26670837]}, {"vector": [0.65155017, -1.18123233, 0.34692127]}, {"vector": [0.64952582, 1.53996396, -1.46347308]}, {"vector": [-1.14115477, -1.53977382, -0.52911896]}, {"vector": [-1.78339601, 0.16833284, -0.22738136]}, {"vector": [-0.16014226, -0.0046792, 1.06187296]}, {"vector": [0.35147005, -0.89080679, -1.07412338]}, {"vector": [-0.20248954, -0.10152371, 1.40965044]}, {"vector": [0.1594736, 1.81699967, 0.79057503]}, {"vector": [1.49323297, -0.02368888, -0.08629099]}, {"vector": [0.63348001, -0.96482408, 0.11828891]}, {"vector": [-0.66260803, -2.49626708, 0.06890169]}, {"vector": [-0.14385182, 1.20370078, -0.25859955]}, {"vector": [-2.18137836, 0.49113011, -0.97852391]}, {"vector": [0.43746749, 1.50850737, -0.65244973]}, {"vector": [0.73892403, 0.39523518, 0.17412591]}, {"vector": [-0.12871914, -0.51393729, -0.19556049]}, {"vector": [0.71662146, -0.13939027, 0.34135178]}, {"vector": [-0.05055121, -0.1297168, 0.04887268]}, {"vector": [1.27409577, -0.31926224, 1.45188153]}, {"vector": [0.5192315, -0.0916464, 0.87506533]}, {"vector": [-0.0422332, 0.01379997, 0.62551421]}, {"vector": [1.92753005, -0.03011373, -0.49669576]}, {"vector": [0.0976214, 1.01253104, -1.17014956]}, {"vector": [-0.79230464, -1.06824505, -0.85028052]}, {"vector": [-0.54575551, 0.4957732, 0.16081662]}, {"vector": [0.10745142, 0.41569304, 0.58276641]}, {"vector": [-0.21601275, -0.19484529, -0.61561477]}, {"vector": [-1.05552804, -0.55294675, 0.88857794]}, {"vector": [-0.59289199, 2.1228869, -2.85140777]}, {"vector": [-0.9505862, 3.99102116, -1.63111734]}, {"vector": [1.19545364, -2.06213546, 0.41301662]}, {"vector": [-0.13598582, 0.14893419, 0.51547921]}, {"vector": [-0.59345794, -0.94701022, 0.35548407]}, {"vector": [0.93029153, -0.292303, 0.13491923]}, {"vector": [0.71344435, -1.99091899, 2.81149292]}, {"vector": [-1.03294253, -1.9678576, 0.17311352]}, {"vector": [0.46667489, 0.99738312, 0.07901949]}, {"vector": [-2.34325314, 0.94550359, 0.85181475]}, {"vector": [-2.84666252, -4.80449104, -0.25268069]}, {"vector": [-0.14218909, -1.27948689, 0.02753264]}, {"vector": [1.24255109, 0.09579188, 1.46544695]}, {"vector": [0.44361275, 0.95223689, -1.1520015]}, {"vector": [0.28552002, 0.00024883, 1.91193521]}, {"vector": [2.1700933, 4.50276661, -1.25360441]}, {"vector": [0.39761484, -0.23707433, -1.06387925]}, {"vector": [0.79271275, -0.175495, -0.5345639]}, {"vector": [0.47871172, 1.37138259, -3.34580731]}, {"vector": [0.67786407, -0.85916197, -0.55745411]}, {"vector": [0.02477503, -1.29287028, 0.92349207]}, {"vector": [-0.69613516, -0.19312939, 0.20927557]}, {"vector": [0.181328, -0.08041319, 1.79573059]}, {"vector": [-0.72993153, 0.40909466, -0.15080336]}, {"vector": [0.58086646, 0.54940319, 1.66167629]}, {"vector": [-0.50519872, -1.01002407, -0.14046127]}, {"vector": [-0.01227996, 1.10571849, -0.39564872]}, {"vector": [-0.82115817, -0.26077178, -0.71664023]}, {"vector": [1.34501314, 3.25835872, -1.40019262]}, {"vector": [0.09933271, -0.12369287, 0.19815496]}, {"vector": [-0.97887832, -0.17232114, 1.05866981]}, {"vector": [0.18590248, 0.34432697, -0.09616163]}, {"vector": [0.75743622, -0.73307502, -0.1071723]}, {"vector": [-0.11053026, -0.13609049, 0.17001924]}, {"vector": [-0.28854528, -1.60099947, 0.87503552]}, {"vector": [-0.18857235, -0.57573485, 0.01828723]}, {"vector": [1.35099697, -2.84104347, 1.79371071]}, {"vector": [-1.93293166, -0.06162167, -2.05313587]}, {"vector": [0.57255018, 1.71164536, -1.38195491]}, {"vector": [-1.04421258, 0.61140072, 0.26646227]}, {"vector": [0.37788147, 0.59551466, -0.00945843]}, {"vector": [0.13197535, 0.48370722, 0.03702509]}, {"vector": [0.30034122, 0.36279082, 0.36210227]}, {"vector": [0.52393258, -0.40816408, 0.92329913]}, {"vector": [-0.28053352, -0.45422924, 0.06194961]}, {"vector": [1.26969612, 4.6497221, 3.67417002]}, {"vector": [2.47541904, -0.91880786, -3.91994524]}, {"vector": [1.42080712, -0.42754397, -2.99951649]}, {"vector": [-1.24549985, -0.16306663, -0.54417706]}, {"vector": [-0.11063153, -3.30637336, -2.71178436]}, {"vector": [-3.06104708, -0.75678384, 3.04645801]}, {"vector": [0.40191558, 1.12790251, 0.89404368]}, {"vector": [0.11799838, -0.37335145, -0.24070224]}, {"vector": [-1.26865745, 0.16830234, 2.80145311]}, {"vector": [0.65607703, -1.42606759, 0.79686207]}, {"vector": [-0.03172165, 0.3635439, 0.26547182]}, {"vector": [-0.17823617, 0.08235717, -0.16481774]}, {"vector": [0.22646345, 0.28237915, -0.45212603]}, {"vector": [-0.02627432, -0.47457173, -0.03679468]}, {"vector": [-0.83250195, 0.76895303, -0.34184411]}, {"vector": [0.40965739, -0.40350646, 0.00964206]}, {"vector": [0.38356772, -0.26630789, 0.13236472]}, {"vector": [-0.60703146, 1.07322037, -0.2087581]}, {"vector": [-1.30780149, -0.53921938, -0.43305659]}, {"vector": [0.82034963, 1.05743027, -0.29589576]}, {"vector": [0.76011896, -1.24449921, -1.47391224]}, {"vector": [0.2206596, 0.2990208, 0.43952489]}, {"vector": [-0.23632832, 1.9050318, 0.483246]}, {"vector": [-0.23627619, -1.05839801, -0.12612832]}, {"vector": [-0.32464391, -0.48328495, 0.65152949]}, {"vector": [0.39049643, 0.11330889, -0.09581131]}, {"vector": [-0.08657468, -0.04939021, 0.85050392]}, {"vector": [1.53147292, -0.88557673, 2.03163099]}, {"vector": [-1.28000522, 3.22750139, -0.08109286]}, {"vector": [0.36332697, -2.70484447, -1.22342169]}, {"vector": [0.08692235, 0.54098302, -0.31993714]}, {"vector": [-0.53984386, -0.50958598, -1.45095074]}, {"vector": [-0.27209377, -0.33832139, 0.04044618]}, {"vector": [0.27173677, -0.65988714, -0.51435226]}, {"vector": [0.09220165, -0.77822322, 0.69023657]}, {"vector": [-0.25371778, 2.10795403, 0.82744068]}, {"vector": [0.95054358, 0.81997734, 1.85377669]}, {"vector": [1.49269664, -2.85347843, -0.70220447]}, {"vector": [1.80669141, 2.72159982, -0.88161236]}, {"vector": [-0.12172401, 0.27811128, 0.21391964]}, {"vector": [0.33706796, -0.75104731, -0.14407653]}, {"vector": [-1.87661099, -0.11974949, -0.62131214]}, {"vector": [-0.64817005, 0.50349152, 0.65827292]}, {"vector": [-0.76119721, 1.0519011, 0.0895347]}, {"vector": [-1.17929721, -1.65080595, -0.4662987]}, {"vector": [-1.36903656, -2.80412555, -1.59514761]}, {"vector": [-0.25979394, 0.83324707, 1.08429217]}, {"vector": [0.39474833, 2.08661032, -1.63044572]}, {"vector": [0.09556044, 1.49351108, 0.14337477]}, {"vector": [0.37794712, -0.14530052, 1.23232114]}, {"vector": [0.69717252, 0.50895953, -0.1261487]}, {"vector": [0.04501912, 0.10824947, -0.55098194]}, {"vector": [-0.21872777, -1.02714825, -0.18889]}, {"vector": [0.23711061, -1.05400312, 1.63162589]}, {"vector": [-0.8667661, 0.62477827, 0.97618306]}, {"vector": [-0.11980958, -2.46159172, -1.36313105]}, {"vector": [-0.80999303, 2.63477516, 0.64971113]}, {"vector": [0.5443157, 0.98855925, 0.06800094]}, {"vector": [-0.98681056, 0.47728342, -0.82410187]}, {"vector": [1.18315482, 0.57065195, -0.4917143]}, {"vector": [-0.05809698, -0.49420875, 0.03551537]}, {"vector": [-0.02299022, 0.10221847, 1.18074429]}, {"vector": [1.13699603, -2.44246626, -0.23120749]}, {"vector": [1.62284493, 1.60313988, 3.23290682]}, {"vector": [0.49352813, -1.27316189, 0.13391554]}, {"vector": [-2.47258806, 1.46957898, -2.55759621]}, {"vector": [0.3587406, -1.18661296, -1.68237162]}, {"vector": [0.58915454, -1.31677699, 0.6557284]}, {"vector": [-1.34116411, -0.04210382, -1.45409691]}, {"vector": [0.30506516, 0.34319684, 0.18430774]}, {"vector": [0.66714275, 0.75057948, 1.29168677]}, {"vector": [-0.22272387, -0.34783962, 0.19551934]}, {"vector": [1.50719714, 0.41820067, -1.96837878]}, {"vector": [-0.9036997, 1.35492492, 3.8627522]}, {"vector": [-0.88010681, -0.65326619, 0.64144027]}, {"vector": [-1.1216985, -0.55141175, 0.50791866]}, {"vector": [-0.31350872, 0.37324736, 0.53440988]}, {"vector": [0.76102722, -0.82063854, -2.35881901]}, {"vector": [0.359685, 0.52413476, -0.05433114]}, {"vector": [-0.34043393, -1.1505878, -0.4252423]}, {"vector": [0.93153828, 0.50539649, -0.73974991]}, {"vector": [0.24150553, 2.63605118, -0.29824373]}, {"vector": [3.31390023, -1.18742824, -1.04482782]}, {"vector": [1.01217318, -0.59077644, -0.66536415]}, {"vector": [0.12672001, -0.79755753, 0.22915944]}, {"vector": [-0.43985429, -0.19986548, -0.05015218]}, {"vector": [-2.23940277, 0.27110755, 0.16318309]}, {"vector": [-0.24712498, -0.41524714, -0.42440107]}, {"vector": [-0.94033802, 0.00844383, 0.94291949]}, {"vector": [-0.82757902, 0.2752724, 1.14772689]}, {"vector": [1.25782609, 0.28198111, 1.2214576]}, {"vector": [2.54089022, 0.65888816, -1.79300857]}, {"vector": [0.61681938, -0.56141847, 2.66821003]}, {"vector": [-1.81644845, 0.13835384, -0.21508315]}, {"vector": [0.69972527, -0.83500499, -1.04919577]}, {"vector": [-0.84174156, 0.45640096, -0.51860404]}, {"vector": [-0.6382013, 0.43539175, 0.61663806]}, {"vector": [-1.27508354, -0.56866747, 1.21718514]}, {"vector": [-0.54378599, -0.00592478, -2.14759898]}, {"vector": [1.36492777, -0.46901965, -0.05097723]}, {"vector": [-2.55245304, -5.9813242, 0.24205455]}, {"vector": [-0.47235245, 1.35340512, 1.44526172]}, {"vector": [-0.35524523, -1.1779052, 0.04490343]}, {"vector": [0.16125636, 1.5756135, 0.13870709]}, {"vector": [0.21266377, -0.12784147, -0.11298765]}, {"vector": [1.43942809, 3.13576937, -1.91845798]}, {"vector": [0.6063, 2.27663565, 1.09673297]}, {"vector": [-0.40452501, -0.58533263, -0.88523668]}, {"vector": [-1.15500498, 0.26791623, 3.06926918]}, {"vector": [1.52133906, 2.40873575, 1.19818258]}, {"vector": [1.49009252, 0.93855906, -0.00469017]}, {"vector": [-0.30737948, 1.82017899, -0.6344291]}, {"vector": [0.37051845, -0.26091218, -1.2680192]}, {"vector": [-0.28069162, -2.71154165, 0.76144612]}, {"vector": [-1.91062856, -0.93758929, -1.74440372]}, {"vector": [1.32828641, 0.0268356, -1.56316924]}, {"vector": [-1.05653191, -1.55218244, 0.18581387]}, {"vector": [0.03117934, 0.70562279, -0.634812]}, {"vector": [-1.82611632, 1.25989532, 0.33352971]}, {"vector": [-0.13375516, 1.23255014, 0.66213185]}, {"vector": [0.62624234, -0.22087462, -0.59492445]}, {"vector": [-0.07154322, -0.48655704, 0.69629836]}, {"vector": [0.03221616, -0.09478092, 0.38263062]}, {"vector": [0.82708299, -1.22054327, -0.36774427]}, {"vector": [0.47990409, 0.13757592, -0.26177478]}, {"vector": [0.03478984, -1.31288826, -0.21533501]}, {"vector": [2.73493028, 2.40045285, -0.2308411]}, {"vector": [0.16826686, -0.50811374, 0.0370966]}, {"vector": [0.10472763, -1.77958918, 0.39152396]}, {"vector": [0.05517863, -0.28427231, 0.1855123]}, {"vector": [-0.83046973, -0.57830548, -0.30732834]}, {"vector": [0.10422563, 1.01572466, -0.08979764]}, {"vector": [-0.40454459, -1.61080146, -0.45455983]}, {"vector": [-0.45933461, 0.17873029, -0.00972468]}, {"vector": [-1.47298002, 1.16617417, 0.4781189]}, {"vector": [-0.4470056, 0.90912807, -2.57534027]}, {"vector": [1.39344954, 0.79141116, 0.19712093]}, {"vector": [-0.68931818, -0.71033871, 0.27516028]}, {"vector": [0.51899087, -1.36516428, -0.26812622]}, {"vector": [-0.56794477, -0.06438974, 0.36523378]}, {"vector": [0.09066756, 0.17056978, 0.71919966]}, {"vector": [0.28123716, 0.1793817, -0.1460939]}, {"vector": [-0.75603342, 0.56295371, 0.88959068]}, {"vector": [0.17595699, -0.47355181, 0.54325503]}, {"vector": [-0.2367028, 1.50454247, 0.15654948]}, {"vector": [0.28692383, -0.67268604, 1.12001741]}, {"vector": [0.03504747, -1.45704412, -2.28556252]}, {"vector": [-0.22384152, -0.39719906, 0.40208954]}, {"vector": [-0.39963412, -0.69591749, -0.07526776]}, {"vector": [-0.38951108, -0.66517419, -0.41282964]}, {"vector": [0.59939116, 0.21369047, -0.36379021]}, {"vector": [0.17896532, 0.97849321, 0.15629911]}, {"vector": [0.1493617, 1.19129491, 1.30249453]}, {"vector": [1.55944598, -1.93603706, 2.47459936]}, {"vector": [0.80067217, 0.85537487, -2.87883091]}, {"vector": [1.17677033, 0.45810944, 0.32833844]}, {"vector": [-0.82115382, 0.68994546, -0.45261788]}, {"vector": [-0.1138826, 0.2390155, -0.97528905]}, {"vector": [-1.71385908, 0.26845017, 1.64162946]}, {"vector": [-0.08373649, -0.0633685, -0.55032337]}, {"vector": [0.54241526, -1.06082177, 0.86438441]}, {"vector": [-1.34667158, 0.54933178, -0.45189065]}, {"vector": [-0.12855554, -1.62509584, -0.06288681]}, {"vector": [-0.41873866, 2.63486314, -0.71329308]}, {"vector": [0.41284013, -0.6443218, -0.24235392]}, {"vector": [0.73785436, -0.22690719, -0.76097232]}, {"vector": [0.35930556, 0.73392594, 0.37515885]}, {"vector": [-0.15522596, -0.75008839, -0.72549814]}, {"vector": [0.27885839, -0.3576217, -0.77813846]}, {"vector": [-0.34634152, -0.25216544, 1.6915133]}, {"vector": [-0.73999667, 0.4874112, 1.21647048]}, {"vector": [0.14209902, -0.06358281, 2.11284852]}, {"vector": [1.60493255, 1.89551544, -3.59163356]}, {"vector": [-1.15187562, -2.57619786, -0.55289948]}, {"vector": [0.06922007, -0.59532762, -0.79842955]}, {"vector": [-0.25654614, -0.34105197, -0.59254688]}, {"vector": [-0.70032454, -1.95693135, 1.18220627]}, {"vector": [0.64748967, 0.1467973, -0.4650628]}, {"vector": [-0.68819344, 0.44056034, 2.90701246]}, {"vector": [0.33319867, 3.05021858, -0.20149493]}, {"vector": [1.2513392, -0.36681852, 0.50748283]}, {"vector": [-0.07064983, 0.52000701, -0.70141786]}, {"vector": [-0.11193678, 0.97348309, 0.15627927]}, {"vector": [-0.77102041, -0.09850754, -0.17990026]}, {"vector": [-0.1147455, -0.34282154, -0.90144485]}, {"vector": [-0.18835779, -0.68814886, 1.26470912]}, {"vector": [-0.62002832, -0.08844088, 0.01121446]}, {"vector": [0.8722477, -0.1093886, 0.04696174]}, {"vector": [-0.24684817, 0.20063579, -0.20388424]}, {"vector": [-2.60159588, 0.87778938, 1.452039]}, {"vector": [1.83022499, 3.17772603, 0.30172846]}, {"vector": [1.35395932, -0.51184136, -2.09444046]}, {"vector": [-0.58192021, -0.01157096, 0.80119145]}, {"vector": [0.29624513, 0.0589608, -0.29137456]}, {"vector": [0.39274448, -0.58788693, 0.295771]}, {"vector": [0.31425679, -0.46451584, -0.15198901]}, {"vector": [-0.71941912, -1.91209865, -0.34830877]}, {"vector": [-0.28449553, -0.62656224, 0.03538279]}, {"vector": [-1.64878392, 1.45907366, 1.42693031]}, {"vector": [-2.05709839, -0.60472488, -3.06225705]}, {"vector": [4.08062553, -0.26606083, 0.73913175]}, {"vector": [-0.85512996, -0.09565429, -1.47046399]}, {"vector": [0.45840698, 0.03857836, -0.04723369]}, {"vector": [1.3854332, 0.49746108, 3.70960331]}, {"vector": [0.06369472, -0.00904509, -0.828053]}, {"vector": [-0.05657756, -0.19314474, -0.37012294]}, {"vector": [-1.37057018, -0.82648325, -0.09753434]}, {"vector": [0.75374323, 0.25418261, 3.83106279]}, {"vector": [-0.49255192, 2.59961319, -2.9917984]}, {"vector": [0.22372931, 1.97879779, -1.98119617]}, {"vector": [-0.48122063, -1.09410453, -0.18670917]}, {"vector": [0.01421334, 0.70322478, -0.60474253]}, {"vector": [0.06547464, -1.86660016, 0.60958725]}, {"vector": [-0.27205694, -0.18036391, -0.2186646]}, {"vector": [-0.12912346, -0.39308363, 0.88747358]}, {"vector": [0.31779256, -2.00166655, 0.65498745]}, {"vector": [0.4574008, -0.26470008, -1.67966211]}, {"vector": [-1.30730486, -1.77000618, 0.93422061]}, {"vector": [-0.0003165, -0.02336596, 0.08594105]}, {"vector": [-0.5315063, -0.93914044, 0.68047887]}, {"vector": [0.35804784, 1.84298182, 1.00753236]}, {"vector": [0.04295442, 0.57561451, -0.38633114]}, {"vector": [0.24875689, 0.30240816, -0.2959981]}, {"vector": [0.75684726, 0.16589893, 0.10982162]}, {"vector": [-0.02487966, 0.11030928, -0.45600334]}, {"vector": [2.54347324, 0.25210941, -2.70900726]}, {"vector": [-3.98322868, 1.06786966, -1.65947938]}, {"vector": [-1.70366871, 1.44942379, 0.4589197]}, {"vector": [-0.09191845, -0.02673763, 0.24054353]}, {"vector": [1.24232626, 0.95978773, 1.86111522]}, {"vector": [0.82125944, 0.41817909, 0.10680535]}, {"vector": [0.26052639, -0.35788661, -0.72108626]}, {"vector": [0.71410966, -2.73274469, 1.93593681]}, {"vector": [0.19712076, -1.03000069, 0.48625216]}, {"vector": [2.17159367, -0.76090133, 2.84144235]}, {"vector": [-1.16234088, -1.1958406, 0.53665596]}, {"vector": [-0.14275411, 0.54977185, 0.89585638]}, {"vector": [-0.07619425, -1.19416153, -1.06220937]}, {"vector": [-0.40931702, 0.29702801, -0.6839084]}, {"vector": [-0.55478656, 0.18568933, -1.24190521]}, {"vector": [1.15819645, 1.09907317, -0.09697184]}, {"vector": [-1.25291276, 0.85815167, -0.08079334]}, {"vector": [0.26851553, 0.16118963, -1.10816634]}, {"vector": [0.7637161, -1.15473366, 1.02178526]}, {"vector": [0.96728283, 3.40587425, 0.22116137]}, {"vector": [0.20130959, -0.72645098, 1.92328382]}, {"vector": [-0.24031761, 0.11061399, -0.71108091]}, {"vector": [-0.86315846, -0.2030448, -0.62101245]}, {"vector": [-0.2677508, -0.79647291, 0.39572319]}, {"vector": [0.58887786, -0.858145, -0.69415045]}, {"vector": [-1.15718675, -0.45947656, 0.35481137]}, {"vector": [0.00722738, 0.68183553, -1.89052117]}, {"vector": [1.02336121, 0.33262479, 3.04881907]}, {"vector": [-1.56780803, -0.62375045, -4.82436705]}, {"vector": [0.92444098, -1.09006453, -1.63638926]}, {"vector": [-0.85680449, -0.45110211, -0.87315589]}, {"vector": [-1.07247174, 0.52226567, -0.35342902]}, {"vector": [1.366817, 0.37796107, 0.95496738]}, {"vector": [0.27870145, 0.84581417, 0.6986438]}, {"vector": [0.73666489, -0.93808353, 1.42315757]}, {"vector": [-0.83290136, 1.02433491, 1.56175327]}, {"vector": [0.25833091, -2.82436776, -0.08155155]}, {"vector": [0.20855832, 0.34013817, -0.103066]}, {"vector": [-0.79141706, 1.2171917, -0.57525432]}, {"vector": [0.15672247, 1.26161206, 0.59432054]}, {"vector": [-0.26746282, 1.11866617, -0.38297015]}, {"vector": [0.03982604, -0.71725053, 0.34177229]}, {"vector": [0.40498692, -0.0708577, -0.25823888]}, {"vector": [-0.32049042, 0.3016755, 0.02892786]}, {"vector": [0.31094557, -0.62680733, 0.43606022]}, {"vector": [2.12362337, -2.99937272, -2.41213799]}, {"vector": [-0.1017881, 0.74776626, 2.67667103]}, {"vector": [-0.09201223, 0.59058601, 0.73393548]}, {"vector": [-0.36788079, 0.85221046, -0.39978981]}, {"vector": [-1.0761081, 0.40427461, -0.05538076]}, {"vector": [1.95068479, -0.17373489, 0.37300169]}, {"vector": [-0.6063081, 1.09090579, -1.35012829]}, {"vector": [-1.36932492, -0.39606148, 0.61019254]}, {"vector": [-0.46088576, -0.11657399, -0.17636389]}, {"vector": [0.90205896, 0.2754344, 2.0864172]}, {"vector": [0.55333906, 1.29534984, -2.07289243]}, {"vector": [0.36793166, -1.27468228, -0.33219522]}, {"vector": [-0.23353605, -0.01450346, -0.40058237]}, {"vector": [-0.1307762, 0.25011969, -0.99774557]}, {"vector": [-0.89023101, -1.39630365, 0.41235423]}, {"vector": [0.37153131, -0.05829502, 1.31805062]}, {"vector": [-0.74259746, 0.14095309, -0.13670924]}, {"vector": [-0.19772032, 0.78192747, 0.12330268]}, {"vector": [2.18624091, 1.79994524, -0.84184623]}, {"vector": [2.19259024, -1.02948809, -2.04805565]}, {"vector": [-2.08828592, -1.55213952, 0.39270282]}, {"vector": [-0.47738564, -0.4353711, 0.19067991]}, {"vector": [-0.04420088, -0.44156542, 0.32917204]}, {"vector": [-2.21723223, 1.00979006, 2.10936904]}, {"vector": [0.48936832, -0.61342376, -0.03778502]}, {"vector": [-0.35290164, 0.04309341, -0.25599933]}, {"vector": [0.31180698, 1.21915936, 0.16176254]}, {"vector": [-1.18804789, -3.17954731, -0.06252462]}, {"vector": [1.08938146, -0.95627791, -0.81501222]}, {"vector": [1.67842293, 0.22393343, 2.91359878]}, {"vector": [0.64395475, -0.47963953, 0.9787426]}, {"vector": [-1.0836004, 4.51514482, -1.43817174]}, {"vector": [-0.03998539, 0.38744593, 0.31789801]}, {"vector": [-0.04003879, 0.41792634, 0.46734482]}, {"vector": [-0.81620127, -0.32695085, 0.52151966]}, {"vector": [-0.24388537, -0.60203469, -2.88339496]}, {"vector": [-0.71819896, 0.95711315, 2.11133838]}, {"vector": [-1.14305949, -1.64183044, -2.7660346]}, {"vector": [0.83293653, 0.41188729, 1.27363348]}, {"vector": [-0.70503223, -1.82219756, -0.5071246]}, {"vector": [-0.13595313, 0.42647326, 0.00973281]}, {"vector": [-0.45182833, -0.35211024, 0.70011181]}, {"vector": [2.3624692, 0.34913808, 0.49020886]}, {"vector": [0.18143693, 0.85721248, 0.1652111]}, {"vector": [-0.22277039, 0.81431413, -1.47707736]}]}}}, "properties": {"Reference energy": {"target": "structure", "values": [-5.397434515714344, -5.37543087293054, -5.407281169642981, -5.441171876110679, -5.436141426246852, -5.39057788092042, -5.3388418819565935, -5.422453182656682, -5.420383638457881, -5.396080912803376, -5.39521624205554, -5.4191580252418134, -5.4124299841843015, -5.4317720986594695, -5.438412867028294, -5.400680531288344, -5.413024053215951, -5.423716989808377, -5.41808517986202, -5.397256018846747, -5.384276451779745, -5.428569343193077, -5.428327591131973, -5.395849298368073, -5.401215566720162, -5.424667715601572, -5.4038688360414096, -5.412174349042693, -5.406613160667803, -5.425552541571354, -5.405446467262461, -5.427400135899512, -5.433074256030825, -5.419388795987895, -5.4162460799511285, -5.414038283005236, -5.407253078789533, -5.414035772896366, -5.429258995433075, -5.390184331481174, -5.40867844802819, -5.399736576751012, -5.409529389043907, -5.404865592418698, -5.398838086489377, -5.4327503500374705, -5.409792502952566, -5.358617967201401, -5.423189785579577, -5.412892772239401, -5.403892328637994, -5.421881817091162, -5.3938570431458475, -5.419194689101965, -5.386998406887364, -5.380667193924536, -5.432340454581411, -5.391026757613468, -5.435413006509407, -5.440757804401073, -5.4036204055788, -5.361520442086658, -5.420598093246554, -5.421495312439725, -5.4095762198243795, -5.3315471308945535, -5.448226090426942, -5.428987419715365, -5.433528666529633, -5.39349504579473, -5.407849162111436, -5.407283155113166, -5.344604267442264, -5.439645455497965, -5.419398000350459, -5.413172609218236, -5.3907318777622395, -5.378009171060108, -5.447881974885604, -5.428108938078872, -5.413832087817759, -5.430217337323281, -5.4058449796789825, -5.424457663818834, -5.404724210935961, -5.4335513100733, -5.426857929633621, -5.411451740382897, -5.400761596698228, -5.418234949776686, -5.406423327984259, -5.420164853698528, -5.416055845321959, -5.393162174439466, -5.439445917127362, -5.385147331426702, -5.4226583285699235, -5.428273439476874, -5.399543211786699, -5.408767997025582]}, "Predicted energy": {"target": "structure", "values": [-5.397090488009983, -5.375333150227864, -5.407246483696832, -5.44110827975803, -5.435960133870442, -5.390602535671658, -5.338706546359592, -5.422418382432726, -5.4203075832790795, -5.395891401502821, -5.3950377570258246, -5.4190550910101996, -5.412223815917969, -5.431759304470486, -5.438338385687934, -5.400503794352214, -5.412888844807942, -5.423936631944445, -5.418120490180121, -5.397251553005642, -5.384429931640625, -5.428465101453993, -5.428235795762804, -5.395827399359809, -5.401031494140625, -5.424633026123047, -5.403752221001519, -5.411850823296441, -5.406378851996528, -5.425521426730686, -5.405603196885851, -5.42746819390191, -5.432980431450738, -5.4194009568956165, -5.416405995686849, -5.4137827555338545, -5.407202402750651, -5.413882785373264, -5.429281022813585, -5.389956580268012, -5.408699459499783, -5.399360656738281, -5.409690856933594, -5.404992421468099, -5.398721059163411, -5.432601081000434, -5.40990236070421, -5.358535342746311, -5.42310290866428, -5.412864685058594, -5.403655158148871, -5.421872033013238, -5.39361572265625, -5.419349670410156, -5.387147267659505, -5.3802439371744795, -5.43242687649197, -5.391468048095703, -5.43561511569553, -5.441015455457899, -5.40369372897678, -5.361568874782986, -5.4207640753851996, -5.421278211805555, -5.409359825981988, -5.331404791937934, -5.448223537868923, -5.428714328342014, -5.433537377251519, -5.393254174126519, -5.4075135125054254, -5.407274881998698, -5.344415876600477, -5.439484490288629, -5.419500986735026, -5.412996927897136, -5.39068603515625, -5.378136528862847, -5.447919633653429, -5.428212483723958, -5.414008246527778, -5.430242750379774, -5.405894385443793, -5.424326578776042, -5.40478515625, -5.433441585964626, -5.426906161838108, -5.411399841308594, -5.400858985053168, -5.418374379475911, -5.406334771050347, -5.42030504014757, -5.4161122639973955, -5.393263922797309, -5.439468807644314, -5.385419209798177, -5.4222869873046875, -5.428455352783203, -5.399530198838976, -5.408666822645399]}, "Energy error": {"target": "structure", "values": [0.0003440277043611988, 9.77227026750269e-05, 3.46859461488849e-05, 6.359635264945812e-05, 0.00018129237640904548, 2.465475123851017e-05, 0.00013533559700186338, 3.480022395605273e-05, 7.605517880114753e-05, 0.00018951130055534627, 0.00017848502971497105, 0.00010293423161379501, 0.00020616826633259835, 1.2794188983712553e-05, 7.448134035965065e-05, 0.00017673693613081318, 0.0001352084080079092, 0.00021964213606730077, 3.5310318101740755e-05, 4.465841104522244e-06, 0.00015347986087969426, 0.00010424173908379291, 9.179536916942905e-05, 2.189900826326468e-05, 0.00018407257953691037, 3.4689478525251616e-05, 0.00011661503989065143, 0.00032352574625191564, 0.00023430867127495326, 3.1114840668225144e-05, 0.00015672962338915872, 6.805800239817472e-05, 9.38245800878374e-05, 1.2160907721813095e-05, 0.0001599157357203593, 0.000255527471381356, 5.06760388816474e-05, 0.00015298752310223386, 2.202738050982589e-05, 0.00022775121316145588, 2.101147159313162e-05, 0.0003759200127307041, 0.0001614678896860116, 0.0001268290494004355, 0.00011702732596556113, 0.00014926903703680081, 0.00010985775164347918, 8.262445509090967e-05, 8.68769152980854e-05, 2.8087180807132325e-05, 0.00023717048912254136, 9.78407792394541e-06, 0.00024132048959775906, 0.0001549813081914585, 0.00014886077214113256, 0.0004232567500568823, 8.642191056019833e-05, 0.00044129048223516694, 0.00020210918612267252, 0.00025765105682593357, 7.332339797964475e-05, 4.8432696328543694e-05, 0.00016598213864603572, 0.00021710063416927974, 0.0002163938423917797, 0.00014233895661972283, 2.5525580187806754e-06, 0.00027309137335072993, 8.710721886018291e-06, 0.00024087166821118444, 0.00033564960601021693, 8.273114468061573e-06, 0.00018839084178681433, 0.00016096520933691258, 0.00010298638456636884, 0.0001756813211007587, 4.5842605989795025e-05, 0.0001273578027394251, 3.765876782482438e-05, 0.00010354564508614001, 0.0001761587100190809, 2.541305649275374e-05, 4.940576481102552e-05, 0.0001310850427924177, 6.0945314039094635e-05, 0.00010972410867301126, 4.82322044869458e-05, 5.189907430273403e-05, 9.73883549401459e-05, 0.00013942969922532534, 8.855693391120035e-05, 0.00014018644904151896, 5.641867543696814e-05, 0.00010174835784305792, 2.2890516952934882e-05, 0.0002718783714751933, 0.00037134126523596933, 0.00018191330632867498, 1.3012947723230658e-05, 0.00010117438018318758]}, "Force error": {"target": "structure", "values": [0.00629261560306872, 0.006712532547594453, 0.002045620982395328, 0.0018754145126999673, 0.0019584310211830554, 0.0022415640718849586, 0.002559613673448104, 0.0024475879679504023, 0.0013270528665509159, 0.0024552417013346843, 0.0021494642553901715, 0.002710794502641809, 0.0024174843858162675, 0.0019333340542581712, 0.0015195243066300364, 0.0023344977719711372, 0.002469244597470702, 0.002241053566094527, 0.001727635460672789, 0.002999659657721471, 0.0030627914876769718, 0.0024401009743516963, 0.0023069436884900815, 0.002538011823856073, 0.0027357304412571307, 0.0017218185347026855, 0.002864505487577079, 0.0032196681660437983, 0.002770840008839867, 0.0033194623829010247, 0.002595045379278282, 0.0014768910810680237, 0.0027616711294604023, 0.0017364084988903124, 0.0025978697032195876, 0.005172645114121315, 0.004386340608426586, 0.0021321130381868076, 0.0022249413520069134, 0.004953348252291992, 0.002512411616954154, 0.0017494156824787274, 0.004101708334368994, 0.002189173770720597, 0.00327139251964135, 0.0014575059486662564, 0.0023160261937712483, 0.003101137203115686, 0.0029955040875344883, 0.0032055812059397348, 0.0023118705450045013, 0.002272121526245808, 0.00720050708694633, 0.001521648377419187, 0.0020286171854391865, 0.004465910058432088, 0.0018652986944573857, 0.006062439096850675, 0.0015268729428596988, 0.0015743570089949818, 0.004294262888242397, 0.0021125007238651495, 0.002401224129384742, 0.001975520724198302, 0.002818562562275832, 0.002335119711864511, 0.0011196037388979752, 0.0020887283221196298, 0.0014776012833672863, 0.002778900345407776, 0.002435178364417265, 0.0026620126750908934, 0.002487910414001588, 0.0016017744137774338, 0.002374957537879809, 0.0029327940789031473, 0.002803664660933581, 0.002234088278366774, 0.002193226728604552, 0.001815788981110798, 0.002225605088248933, 0.0017776257735967792, 0.0034778937350059902, 0.0019590901312999225, 0.0026588504299096703, 0.002532462314821069, 0.001392668828345674, 0.003027479694406594, 0.004666714621559564, 0.003667533014117865, 0.001627361439584985, 0.002490403122702046, 0.0022336669274804007, 0.003592254155782027, 0.0016806217914590844, 0.0029700804901018904, 0.0034861306396425148, 0.002479561939191615, 0.002729591971059326, 0.00396425577451016]}}} \ No newline at end of file diff --git a/examples/pet-finetuning/nc_learning_res.png b/examples/pet-finetuning/nc_learning_res.png new file mode 100644 index 00000000..9041a205 Binary files /dev/null and b/examples/pet-finetuning/nc_learning_res.png differ diff --git a/examples/pet-finetuning/nc_train_options.yaml b/examples/pet-finetuning/nc_train_options.yaml new file mode 100644 index 00000000..eb96dc9b --- /dev/null +++ b/examples/pet-finetuning/nc_train_options.yaml @@ -0,0 +1,56 @@ +seed: 42 + +architecture: + name: pet + training: + batch_size: 16 + num_epochs: 10 + num_epochs_warmup: 1 + learning_rate: 3e-4 + +training_set: + systems: + read_from: data/ethanol_train.xyz + length_unit: angstrom + targets: + energy: + unit: eV + forces: off + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true + +validation_set: + systems: + read_from: data/ethanol_val.xyz + length_unit: angstrom + targets: + energy: + key: energy + unit: eV + forces: off + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true + +test_set: + systems: + read_from: data/ethanol_test.xyz + length_unit: angstrom + targets: + energy: + key: energy + unit: eV + forces: off + non_conservative_forces: + key: forces + type: + cartesian: + rank: 1 + per_atom: true diff --git a/examples/pet-finetuning/pet-ft.py b/examples/pet-finetuning/pet-ft.py new file mode 100644 index 00000000..3c13df5a --- /dev/null +++ b/examples/pet-finetuning/pet-ft.py @@ -0,0 +1,381 @@ +""" +Fine-tuning the PET-MAD universal potential +=========================================== + +:Authors: Davide Tisi `@DavideTisi `_, + Zhiyi Wang `@0WellyWang0 `_, + Cesare Malosso `@cesaremalosso `_, + Sofiia Chorna `@sofiia-chorna `_ + +This example demonstrates fine-tuning the PET-MAD model with `metatrain +`_ and two-stage training strategy from +scratch. + +We cover two examples: 1) simple fine-tuning the pretrained PET-MAD model to adapt it to +specialized task by retraining it on a domain-specific dataset, and 2) two-stage +training strategy, first on non-conservative forces for efficiency, followed by +fine-tuning on conservative forces to ensure physical consistency. + +`PET-MAD `_ is a universal machine-learning forcefield +trained on `the MAD dataset `_ that aims to +incorporate a very high degree of structural diversity. The model itself is `the +Point-Edge Transformer (PET) +`_, +an unconstrained architecture that achieves symmetry compliance through data +augmentation during training. + +The goal of this recipe is to demonstrate the process, not to reach high accuracy. +Adjust the dataset size and hyperparameters accordingly if adapting this for a real +case. +""" + +# %% + +import subprocess +from collections import Counter +from glob import glob +from urllib.request import urlretrieve + +import ase.io +import matplotlib.pyplot as plt +import numpy as np +import torch +from metatrain.pet import PET +from sklearn.linear_model import LinearRegression + + +if hasattr(__import__("builtins"), "get_ipython"): + get_ipython().run_line_magic("matplotlib", "inline") # noqa: F821 + + +# %% +# Fine-tuning of pretrained PET-MAD +# --------------------------------- +# While PET-MAD is trained as a universal model capable of handling a broad range of +# atomic environments, fine-tuning it allows to adapt this general-purpose model to a +# more specialized task. First, we need to get a checkpoint of the pre-trained PET-MAD +# model to start training from it. The checkpoint is stored in `Hugging Face repository +# `_ and can be fetched using wget or curl: +# +# .. code-block:: bash +# +# wget https://huggingface.co/lab-cosmo/pet-mad/resolve/main/models/pet-mad-latest.ckpt # noqa: E501 +# +# We'll download it directly: + +url = "https://huggingface.co/lab-cosmo/pet-mad/resolve/main/models/pet-mad-latest.ckpt" +checkpoint_path = "pet-mad-latest.ckpt" + +urlretrieve(url, checkpoint_path) + +# %% +# Prepare the fine-tuning dataset +# ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +# +# DFT-calculated energies often contain systematic shifts due to the choice of +# functional, basis set, or pseudopotentials. If left uncorrected, such shifts can +# mislead the fine-tuning process. +# +# On this example we use the sampled subset of ethanol structures from `rMD17 dataset +# `_ with PBE/def2-SVP level of theory which +# is different from the MAD where PBEsol is used. We apply a linear correction based on +# atomic compositions to align our fine-tuning dataset with PET-MAD energy reference. +# First, we define a helper function to load reference energies from PET-MAD. + + +def load_reference_energies(checkpoint_path): + """ + Extract atomic reference energies from the PET-MAD checkpoint. + + It returns a mapping of elements to their reference energies (eV), e.g.: {'1': + -1.23, '2': -5.67, ...} + """ + checkpoint = torch.load(checkpoint_path, weights_only=False) + pet_model = PET.load_checkpoint(checkpoint, "finetune") + + energy_values = pet_model.additive_models[0].weights["energy"].block().values + atomic_numbers = checkpoint["model_data"]["dataset_info"].atomic_types + + return dict(zip(atomic_numbers, energy_values)) + + +# %% +# +# For demonstration, the dataset is composed only of 100 structures of ethanol. We fit a +# linear model based on atomic compositions to apply energy correction. + +dataset = ase.io.read("data/ethanol.xyz", index=":", format="extxyz") + +# Extract DFT energies and compositions +dft_energies = [atoms.get_potential_energy() for atoms in dataset] +compositions = [Counter(atoms.get_atomic_numbers()) for atoms in dataset] +elements = sorted({element for composition in compositions for element in composition}) + +X = np.array([[comp.get(elem, 0) for elem in elements] for comp in compositions]) +y = np.array(dft_energies) + +# Fit linear model to estimate DFT per-element energy +correction_model = LinearRegression() +correction_model.fit(X, y) + +coeffs = dict(zip(elements, correction_model.coef_)) + +# %% +# +# Apply correction to each structure + + +def get_compositional_energy(atoms, energy_per_atom): + """Calculates total energy from atomic composition and per-atom energies""" + counts = Counter(atoms.get_atomic_numbers()) + return sum(energy_per_atom[Z] * count for Z, count in counts.items()) + + +# Get reference energies from PET-MAD +ref_energies = load_reference_energies(checkpoint_path) + +# Apply correction +for atoms, E_dft in zip(dataset, dft_energies): + E_comp_dft = get_compositional_energy(atoms, coeffs) + E_comp_ref = get_compositional_energy(atoms, ref_energies) + + corrected_energy = E_dft - E_comp_dft + E_comp_ref - correction_model.intercept_ + + atoms.info["energy-corrected"] = corrected_energy.item() + + +# Split corrected dataset and save it +np.random.seed(42) +indices = np.random.permutation(len(dataset)) +n = len(dataset) +n_val = n_test = int(0.1 * n) +n_train = n - n_val - n_test + +train = [dataset[i] for i in indices[:n_train]] +val = [dataset[i] for i in indices[n_train : n_train + n_val]] +test = [dataset[i] for i in indices[n_train + n_val :]] + +ase.io.write("data/ethanol_train.xyz", train, format="extxyz") +ase.io.write("data/ethanol_val.xyz", val, format="extxyz") +ase.io.write("data/ethanol_test.xyz", test, format="extxyz") + + +# %% +# Simple model fine-tuning +# ^^^^^^^^^^^^^^^^^^^^^^^^ +# +# As the fine-tuning dataset is prepared, we will proceed with the training. We use the +# ``metatrain`` package to finetune the model. There are multiple strategies to apply +# fine-tuning, each described in `metatrain documentation +# `_. +# In this example we demostrate a basic full fine-tuning strategy, which adapts all +# model weights to the new dataset starting from the pre-trained PET-MAD checkpoint. The +# process is configured by ``options.yaml``. +# +# .. literalinclude:: basic_ft_options.yaml +# :language: yaml +# +# To launch training, run: +# +# .. code-block:: bash +# +# mtt train options.yaml +# +# Or from Python: + +subprocess.run(["mtt", "train", "basic_ft_options.yaml"], check=True) + +# %% +# +# After the training, ``mtt train`` outputs the ``model.ckpt`` (fine-tuned checkpoint) +# and ``model.pt`` (exported fine-tuned model) files in both the current directory and +# ``output/YYYY-MM-DD/HH-MM-SS/``. +# +# We evaluate the model on the test set using the ``metatrain`` command-line interface: +# +# .. code-block:: bash +# +# mtt eval eval_ex1.yaml +# +# The evaluation YAML file contains lists the structures and corresponding reference +# quantities for the evaluation: +# +# .. literalinclude:: eval_ex1.yaml +# :language: yaml +# +# We run it from Python: + +subprocess.run(["mtt", "eval", "model.pt", "eval_ex1.yaml"], check=True) + +# %% +# +# We visualize learning curves over epoch. The training log is stored in CSV format in +# the outputs directory. + + +def display_loss(csv_file): + with open(csv_file, encoding="utf-8") as f: + headers = f.readline().strip().split(",") + + cleaned_names = [h.strip().replace(" ", "_") for h in headers] + + train_log = np.genfromtxt( + csv_file, + delimiter=",", + skip_header=2, + names=cleaned_names, + ) + + plt.figure(figsize=(6, 4)) + plt.loglog(train_log["Epoch"], train_log["training_loss"], label="Training") + plt.loglog(train_log["Epoch"], train_log["validation_loss"], label="Validation") + + plt.xlabel("Epoch") + plt.ylabel("Loss") + plt.legend() + plt.tight_layout() + plt.show() + + +csv_file = glob("outputs/*/*/train.csv")[-1] +display_loss(csv_file) + + +# %% +# +# The result of running the fine-tuning for 1000 epoches for 1000 structures in +# visualised with ``chemiscope`` below: +import chemiscope # noqa: E402 + + +chemiscope.show_input("full_finetune_example.chemiscope.json") + +# %% +# +# The figure below shows the training and validation losses over 1000 epochs of +# fine-tuning. For comparison, we also train the model from scratch on the same dataset. +# Expectedly, the pretrained model achieves better accuracy. +# +# .. image:: ex1_losses_comparison.png +# :width: 500 +# :align: center +# +# +# Two stage training strategy +# --------------------------- +# +# As discussed in `this paper `_, while conservative +# MLIPs are generally better suited for physically accurate simulations, hybrid models +# that support direct non-conservative force predictions can accelerate both training +# and inference. We demonstrate this practical compromise through a two-stage approach: +# first train a model to predict non-conservative forces directly (which avoids the cost +# of backpropagation) and then fine-tuning its energy head to produce conservative +# forces. Although non-conservative forces can lead to unphysical behavior, this +# two-step strategy balances efficiency and physical reliability. +# +# Non-conservative force training +# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +# +# Configure ``options.yaml`` to include non-conservative forces as a per-atom vector +# target: +# +# .. literalinclude:: nc_train_options.yaml +# :language: yaml +# +# We run training from Python: + +subprocess.run(["mtt", "train", "nc_train_options.yaml"], check=True) + +# %% +# +# Let's evaluate the model: +# +# .. code-block:: bash +# +# mtt eval model.pt eval_ex2.yaml +# +# Or from Python: + +subprocess.run(["mtt", "eval", "model.pt", "eval_ex2.yaml"], check=True) + + +# %% +# +# The result of running non-conservative force learning for 1000 structures for 100 +# epochs is present on the parity plot below. The left plot shows that the model's force +# predictions deviate due to the non-conservative training. On the right plot with the +# non-conservative forces align closely with targets but lack physical constraints, +# potentially leading to unphysical behavior. +# +# .. image:: nc_learning_res.png +# :align: center +# :width: 700px +# +# Finetuning on conservative forces +# ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +# +# The next step is to fine-tune the non-conservative checkpoint to conservative forces. +# Enable ``forces: on`` to compute them via backward propagation of gradients. +# Expectedly, the training will be slower. +# +# .. code-block:: yaml +# +# training_set: +# systems: +# read_from: data/ethanol_train.xyz +# length_unit: angstrom +# targets: +# energy: +# unit: eV +# forces: on +# non_conservative_forces: +# key: forces +# type: +# cartesian: +# rank: 1 +# per_atom: true +# +# Run training, restarting from the previous checkpoint: +# +# .. code-block:: bash +# +# mtt train c_ft_options.yaml --restart model.ckpt +# +# Or in Python: + +subprocess.run( + ["mtt", "train", "c_ft_options.yaml", "--restart", "model.ckpt"], check=True +) + + +# %% +# +# Let's evaluate the forces again: +# +# .. code-block:: bash +# +# mtt eval model.pt eval_ex2.yaml +# +# Or from Python: + +subprocess.run(["mtt", "eval", "model.pt", "eval_ex2.yaml"], check=True) + +# %% +# +# After fine-tuning for 50 epochs, the updated parity plots show improved force +# predictions (left) with conservative forces. The grayscale points in the background +# correspond to the predicted forces from the previous step. +# +# .. image:: c_ft_res.png +# :align: center +# :width: 700px +# +# The figure below compares the validation force MAE as a function of GPU hours for +# direct training of the conservative PET model ("C-only") and a two-step approach: +# initial training of a non-conservative model followed by conservative training +# continuation. For the given GPU hours frame, the two-step approach yields lower +# validation error. +# +# .. image:: training_strategy_comparison.png +# :align: center +# diff --git a/examples/pet-finetuning/training_strategy_comparison.png b/examples/pet-finetuning/training_strategy_comparison.png new file mode 100644 index 00000000..f47ad558 Binary files /dev/null and b/examples/pet-finetuning/training_strategy_comparison.png differ