Spaces:
Running
Running
[{"formula":"H256O128","reaction":"hydrogen","method":"EquiformerV2(OC22)","natoms":384,"total_time_seconds":45628.870627,"total_steps":252000,"target_steps":2000000,"steps_per_second":5.5228191392,"seconds_per_step":0.1810669469,"timesteps":[999,1999,2999,3999,4999,5999,6999,7999,8999,9999,10999,11999,12999,13999,14999,15999,16998,17998,18998,19998,20998,21998,22998,23998,24998,25998,26998,27998,28998,29998,30998,31998,32998,33998,34998,35998,36998,37997,38997,39997,40997,41997,42997,43997,44997,45997,46997,47997,48997,49997,50997,51997,52997,53997,54997,55997,56997,57997,58997,59997,60997,61997,62997,63997,64997,65997,66997,67997,68997,69997,70997,71997,72996,73996,74996,75996,76996,77996,78996,79996,80996,81996,82996,83996,84996,85996,86996,87996,88996,89996,90996,91996,92996,93996,94996,95996,96996,97996,98996,99996,100996,101996,102996,103996,104996,105996,106996,107996,108996,109996,110996,111996,112996,113996,114996,115996,116996,117996,118996,119996,120995,121995,122995,123995,124995,125995,126995,127995,128995,129995,130995,131995,132995,133995,134995,135995,136995,137995,138995,139995,140995,141995,142995,143995,144995,145995,146995,147995,148995,149995,150995,151995,152995,153995,154995,155995,156995,157995,158995,159995,160995,161995,162995,163995,164995,165995,166994,167994,168994,169994,170994,171994,172994,173994,174994,175994,176994,177994,178994,179994,180994,181994,182994,183994,184994,185994,186994,187994,188994,189994,190994,191994,192994,193994,194994,195994,196994,197994,198994,199994,200994,201994,202994,203994,204994,205994,206994,207994,208994,209994,210994,211994,212994,213993,214993,215993,216993,217993,218993,219993,220993,221993,222993,223993,224993,225993,226993,227993,228993,229993,230993,231993,232993,233993,234993,235993,236993,237993,238993,239993,240993,241993,242993,243993,244993,245993,246993,247993,248993,249993,250993,251993,252993,253993,254993,255993,256993,257993,258993],"nproducts":[0,0,0,0,0,3,2,1,2,2,4,1,5,3,1,4,2,4,0,2,5,4,5,10,6,8,7,6,6,4,8,11,5,5,5,5,6,10,4,4,8,0,7,2,5,10,5,7,8,4,4,6,2,6,9,5,3,5,6,5,3,12,2,5,0,5,13,9,6,6,5,3,7,1,6,6,2,2,5,5,3,5,8,6,7,5,4,2,10,8,2,7,9,5,10,5,4,5,7,2,5,6,10,5,4,11,3,15,7,8,9,7,5,6,6,5,9,4,2,7,6,6,5,6,5,4,9,8,8,5,5,4,4,9,8,7,9,2,3,12,8,11,7,8,6,5,8,8,12,4,6,7,4,1,1,3,6,9,11,4,5,1,8,11,4,5,6,7,7,6,11,5,11,7,5,11,5,9,9,5,9,7,8,5,4,4,3,5,6,6,7,7,4,7,7,2,6,4,1,7,6,4,12,8,5,5,10,5,10,5,6,8,6,8,8,5,6,1,7,8,3,4,3,7,7,5,5,7,9,9,7,3,5,5,5,3,3,7,9,8,12,7,8,5,2,9,2,5,3,3,6,6,8,9,7,3,6,4,5],"temperatures":[328.7109475023,277.1285997607,330.1114631829,308.6946581311,328.5680586634,299.1451000017,334.5505636633,315.2337013177,339.9810297116,339.0384394427,344.8240288887,348.9254188554,355.9491880962,351.4500736013,367.4570637639,362.6847571036,375.0051867596,351.9977700266,394.5622218315,363.0753808507,429.0037040516,360.8748703422,419.7431743544,378.1584856124,432.4342384355,365.9039407503,470.7067519857,358.4089655847,459.0784086327,389.8552044513,441.0752144709,412.1178680538,426.2235714158,451.0700652235,414.5907657389,473.5013133664,421.7656258013,477.621978249,433.1863056216,491.5390889397,440.8560793996,514.8116310198,431.4132249072,532.3304640603,428.2394959019,554.8698951825,440.7251452366,538.8266674775,469.4491669425,511.0001953377,485.6542561572,519.5797585963,537.4575406648,482.1779242988,572.1237322106,472.879379634,568.7264132765,502.6604290466,571.2741178568,500.5517870547,563.9549722382,541.7675192125,544.8577876696,571.7832313595,530.2455178057,621.8560666872,517.3839542146,638.8342021799,526.0204527327,641.0124363899,551.2464893247,610.5722523901,566.4344447448,613.4741728995,559.3893487385,642.8237489168,585.9133356424,605.7563482909,661.4398464691,578.5070735135,663.7437455709,597.8994951913,662.3976508078,653.692921966,600.2050417254,679.1621093367,599.3171214422,663.3729256126,690.2754020316,615.5275114855,719.1920284997,629.8649841338,706.5687739939,692.6756035606,628.9526592888,725.3401092804,673.9347643084,704.9543470572,726.2290195564,676.4179913612,719.0816181557,724.3212072014,660.4109934118,784.1218920972,705.7785097111,764.5307089031,729.150286522,686.8937474529,828.0170842225,667.1655540757,806.2051548895,750.2517948071,689.5661137422,855.2557771543,687.460384822,784.9145197358,820.459282999,678.8317288249,886.0912425468,747.570163548,776.5782059343,818.2463591423,765.4873063889,800.2784669736,786.6635492572,798.5744905487,812.4470479134,786.9673719494,838.5151716451,808.415765374,819.2886477991,852.0003123442,801.4827476935,855.7389240434,816.5749003289,855.3684801069,866.9011503881,828.8901395105,894.4929950835,846.0419412821,874.548672489,875.7863195305,860.6526321249,890.1802081839,922.6779316886,890.7053710387,927.5337932948,871.2463252583,944.243560446,846.9610051107,842.703173443,939.7085985081,940.5188351446,871.1129459338,899.2926214831,904.4474503865,988.593559643,975.434862678,858.8320545925,966.8768340682,971.1971564949,902.7804911211,989.7584688367,995.5038160889,933.6750115323,1008.7593124217,913.1734894562,954.0535027999,1056.488066138,955.4857153178,1031.6364955671,1049.1740615893,931.0479610824,1013.5276802088,1064.6729026047,976.4071951265,1034.2269428787,998.549749484,974.4569177649,1002.1469351501,1085.8455738968,996.1738564517,1112.7584346638,1068.738105101,1032.453400876,1094.23789807,1051.9048740893,1021.5969612877,1084.9219505556,1053.7294714632,1084.3790746774,1087.6701989549,1103.6671786814,1081.0842389115,1089.3557758894,1063.2979191238,1100.1853910253,1130.1585391878,1048.4415785563,1169.1975986512,1160.3264916693,1012.2926611821,1190.467417629,1173.4709726411,1048.9109895297,1237.7068342071,1146.5132925044,1053.6140399854,1243.2041949461,1165.4340803148,1132.8772959253,1214.1758420133,1062.1881334783,1149.5089992812,1200.756135791,1134.2792722425,1166.5863709603,1215.1600491482,1172.4136333757,1230.1265204083,1238.8880893072,1114.3379363759,1252.3571167693,1170.1305254719,1209.6167469034,1186.6574771352,1220.2311626979,1193.4932099658,1241.5270769273,1196.127456986,1265.2659366784,1223.2750448653,1227.7349017615,1319.084339698,1207.6470540419,1234.3901631461,1276.6873666618,1267.5266250224,1222.7915413828,1313.0465691122,1272.649875773,1252.9599432759,1317.1844361686,1295.5912489397,1327.7905357163,1278.5314283569,1214.5687068749,1267.8186216991,1309.7002048741,1302.9827819155,1356.8003354645,1307.3797897417,1387.210871675,1396.2906812578,1323.3131248375,1363.8989851296,1334.9250391089,1295.6834549209,1402.0752873204],"pressures":[],"seconds_per_step_per_atom":0.0004715285}] |