element(s): ['C', 'H', 'N'] AFLOW prototype label: AB5C3_oP36_19_a_5a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.522', '1.0139528', '1.1873352', '0.26693512', '0.48422393', '0.17988127', '0.72835888', '0.64855293', '0.91486828', '0.11198488', '0.64498324', '0.34218341', '0.89001173', '0.57521991', '0.080278964', '0.82346667', '0.40366016', '0.92704658', '0.64164779', '0.48122832', '0.065427497', '0.13046304', '0.61891515', '0.21215886', '0.39241716', '0.36282205', '0.13450804', '0.77147555', '0.5297088', '0.99675561'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N'] representative atom coordinates = [[0.26693512 0.48422393 0.17988127] [0.72835888 0.64855293 0.91486828] [0.11198488 0.64498324 0.34218341] [0.89001173 0.57521991 0.08027896] [0.82346667 0.40366016 0.92704658] [0.64164779 0.48122832 0.0654275 ] [0.13046304 0.61891515 0.21215886] [0.39241716 0.36282205 0.13450804] [0.77147555 0.5297088 0.99675561]] spacegroup = 19 cell = [[6.522, 0, 0], [0, 6.613, 0], [0, 0, 7.7438]] ========================================= Step Time Energy fmax BFGS: 0 17:48:20 17.500328 641.616298 BFGS: 1 17:48:21 -97.452078 263.452419 BFGS: 2 17:48:21 -152.123355 185.447709 BFGS: 3 17:48:21 -163.163906 162.186346 BFGS: 4 17:48:21 -182.494002 115.634656 BFGS: 5 17:48:22 -195.547843 81.180695 BFGS: 6 17:48:22 -205.181886 52.904098 BFGS: 7 17:48:22 -210.845872 30.989883 BFGS: 8 17:48:22 -211.579967 43.162751 BFGS: 9 17:48:23 -215.961002 26.163578 BFGS: 10 17:48:23 -214.848084 24.156470 BFGS: 11 17:48:23 -218.157198 9.521777 BFGS: 12 17:48:24 -218.744071 12.540068 BFGS: 13 17:48:24 -220.111727 3.456393 BFGS: 14 17:48:24 -221.143285 5.742847 BFGS: 15 17:48:25 -222.176526 8.442858 BFGS: 16 17:48:25 -223.210489 11.388088 BFGS: 17 17:48:25 -224.242170 14.269899 BFGS: 18 17:48:25 -225.286557 16.989359 BFGS: 19 17:48:26 -226.415876 19.429347 BFGS: 20 17:48:26 -227.785119 21.518400 BFGS: 21 17:48:26 -229.379872 22.616963 BFGS: 22 17:48:27 -231.048489 21.840753 BFGS: 23 17:48:27 -232.062091 21.048107 BFGS: 24 17:48:27 -233.565278 19.852481 BFGS: 25 17:48:28 -236.839211 18.226062 BFGS: 26 17:48:28 -239.128776 19.876714 BFGS: 27 17:48:28 -243.529340 18.821870 BFGS: 28 17:48:29 -248.582933 17.451361 BFGS: 29 17:48:30 -251.681826 22.534291 BFGS: 30 17:48:30 -252.935151 21.140294 BFGS: 31 17:48:30 -254.008081 20.979702 BFGS: 32 17:48:30 -254.995128 20.309682 BFGS: 33 17:48:30 -255.898887 19.922429 BFGS: 34 17:48:31 -256.752019 19.419955 BFGS: 35 17:48:31 -257.571884 18.969382 BFGS: 36 17:48:31 -258.378656 18.473547 BFGS: 37 17:48:32 -259.185124 18.163200 BFGS: 38 17:48:32 -259.991817 18.382763 BFGS: 39 17:48:32 -260.821392 18.607817 BFGS: 40 17:48:32 -261.701227 18.843217 BFGS: 41 17:48:32 -262.724507 19.088808 BFGS: 42 17:48:32 -264.032557 19.314991 BFGS: 43 17:48:32 -265.745136 19.482641 BFGS: 44 17:48:33 -267.924386 19.627047 BFGS: 45 17:48:33 -271.236989 19.851514 BFGS: 46 17:48:33 -275.728731 20.094812 BFGS: 47 17:48:34 -279.943638 20.339806 BFGS: 48 17:48:34 -281.637217 20.188536 BFGS: 49 17:48:34 -282.660690 19.903639 BFGS: 50 17:48:34 -283.523243 19.620268 BFGS: 51 17:48:35 -284.302117 19.360499 BFGS: 52 17:48:35 -285.021893 19.124254 BFGS: 53 17:48:35 -285.714588 18.919731 BFGS: 54 17:48:35 -286.377538 18.742046 BFGS: 55 17:48:36 -287.035524 18.598535 BFGS: 56 17:48:36 -287.678170 18.476572 BFGS: 57 17:48:36 -288.321880 18.381100 BFGS: 58 17:48:37 -288.961706 18.297963 BFGS: 59 17:48:37 -289.603083 18.223365 BFGS: 60 17:48:37 -290.237845 18.001119 BFGS: 61 17:48:38 -290.915852 18.075766 BFGS: 62 17:48:38 -291.629122 18.209180 BFGS: 63 17:48:38 -292.393356 18.382594 BFGS: 64 17:48:39 -293.141178 18.552023 BFGS: 65 17:48:39 -293.927599 18.593676 BFGS: 66 17:48:39 -294.729314 18.731221 BFGS: 67 17:48:40 -295.370651 18.681613 BFGS: 68 17:48:40 -296.164854 18.654615 BFGS: 69 17:48:40 -296.952263 18.616905 BFGS: 70 17:48:41 -297.690914 18.543561 BFGS: 71 17:48:41 -298.377760 18.445518 BFGS: 72 17:48:41 -299.017869 18.334262 BFGS: 73 17:48:41 -299.610528 18.212120 BFGS: 74 17:48:42 -300.168360 18.103009 BFGS: 75 17:48:42 -300.700745 17.997912 BFGS: 76 17:48:42 -301.218424 17.901509 BFGS: 77 17:48:43 -301.730637 17.811404 BFGS: 78 17:48:43 -302.242874 17.721392 BFGS: 79 17:48:43 -302.745999 17.627678 BFGS: 80 17:48:44 -303.245866 17.527009 BFGS: 81 17:48:44 -303.718407 17.459267 BFGS: 82 17:48:45 -304.203963 17.381616 BFGS: 83 17:48:45 -304.692875 17.284964 BFGS: 84 17:48:45 -305.193787 17.201521 BFGS: 85 17:48:46 -305.703532 17.126144 BFGS: 86 17:48:46 -306.227976 17.065611 BFGS: 87 17:48:46 -306.762547 17.010729 BFGS: 88 17:48:46 -307.313260 16.969654 BFGS: 89 17:48:47 -307.878217 16.934355 BFGS: 90 17:48:47 -308.461038 16.908485 BFGS: 91 17:48:47 -309.062032 16.887383 BFGS: 92 17:48:48 -309.684105 16.870856 BFGS: 93 17:48:48 -310.328161 16.859808 BFGS: 94 17:48:49 -310.998076 16.852188 BFGS: 95 17:48:49 -311.696902 16.844691 BFGS: 96 17:48:50 -312.430123 16.840816 BFGS: 97 17:48:50 -313.207334 16.836057 BFGS: 98 17:48:51 -314.037449 16.828642 BFGS: 99 17:48:51 -314.942977 16.832098 BFGS: 100 17:48:52 -315.946650 16.820264 BFGS: 101 17:48:52 -317.091363 16.813860 BFGS: 102 17:48:53 -318.414406 16.791496 BFGS: 103 17:48:54 -319.966036 16.784670 BFGS: 104 17:48:54 -321.755047 16.748539 BFGS: 105 17:48:55 -323.846051 16.721579 BFGS: 106 17:48:55 -326.218940 16.661002 BFGS: 107 17:48:55 -328.941303 16.615779 BFGS: 108 17:48:56 -331.852484 16.506501 BFGS: 109 17:48:56 -334.570847 16.479545 BFGS: 110 17:48:57 -336.659228 16.345268 BFGS: 111 17:48:57 -337.831435 16.475815 BFGS: 112 17:48:58 -338.761552 16.530509 BFGS: 113 17:48:58 -339.555419 16.625561 BFGS: 114 17:48:59 -340.311665 16.710309 BFGS: 115 17:48:59 -341.050434 16.784449 BFGS: 116 17:48:59 -341.783599 16.852638 BFGS: 117 17:49:00 -342.517535 16.911013 BFGS: 118 17:49:00 -343.253009 16.957356 BFGS: 119 17:49:00 -343.992232 16.991839 BFGS: 120 17:49:01 -344.733714 17.013650 BFGS: 121 17:49:01 -345.470214 17.027777 BFGS: 122 17:49:01 -346.137347 16.941753 BFGS: 123 17:49:02 -347.018818 16.995704 BFGS: 124 17:49:02 -347.920408 16.921646 BFGS: 125 17:49:03 -348.773180 16.859377 BFGS: 126 17:49:03 -349.472915 16.808397 BFGS: 127 17:49:03 -350.460200 16.644111 BFGS: 128 17:49:04 -351.252974 16.474110 BFGS: 129 17:49:04 -352.202004 16.242341 BFGS: 130 17:49:05 -353.116860 15.932484 BFGS: 131 17:49:05 -354.048318 15.712647 BFGS: 132 17:49:05 -354.964166 15.436659 BFGS: 133 17:49:06 -355.817949 15.115822 BFGS: 134 17:49:06 -356.586446 14.746926 BFGS: 135 17:49:07 -357.281257 14.332712 BFGS: 136 17:49:07 -357.935854 13.885833 BFGS: 137 17:49:07 -358.570038 13.402483 BFGS: 138 17:49:08 -359.198956 12.890501 BFGS: 139 17:49:08 -359.827834 12.348094 BFGS: 140 17:49:08 -360.461258 11.780221 BFGS: 141 17:49:09 -361.095392 11.178361 BFGS: 142 17:49:10 -361.728512 10.977323 BFGS: 143 17:49:10 -362.359193 11.045516 BFGS: 144 17:49:11 -362.988870 11.115576 BFGS: 145 17:49:11 -363.616171 11.174308 BFGS: 146 17:49:11 -364.243712 11.236567 BFGS: 147 17:49:12 -364.871378 11.291563 BFGS: 148 17:49:12 -365.497402 11.344239 BFGS: 149 17:49:12 -366.120062 11.404854 BFGS: 150 17:49:13 -366.742310 11.458334 BFGS: 151 17:49:13 -367.361268 11.517303 BFGS: 152 17:49:14 -367.980383 11.589356 BFGS: 153 17:49:14 -368.595127 11.662052 BFGS: 154 17:49:14 -369.214843 11.784071 BFGS: 155 17:49:15 -369.841287 11.873138 BFGS: 156 17:49:15 -370.493677 12.062296 BFGS: 157 17:49:16 -371.176636 12.127128 BFGS: 158 17:49:16 -371.938202 12.443075 BFGS: 159 17:49:17 -372.754878 12.135069 BFGS: 160 17:49:17 -373.503161 11.265095 BFGS: 161 17:49:17 -374.541919 11.510217 BFGS: 162 17:49:18 -375.737892 11.662597 BFGS: 163 17:49:18 -377.143856 11.852273 BFGS: 164 17:49:19 -378.819520 12.175198 BFGS: 165 17:49:19 -380.844480 12.731535 BFGS: 166 17:49:19 -383.316943 13.745293 BFGS: 167 17:49:20 -386.343756 14.687340 BFGS: 168 17:49:20 -390.012205 15.495292 BFGS: 169 17:49:20 -394.254446 15.305385 BFGS: 170 17:49:21 -398.622202 15.225297 BFGS: 171 17:49:21 -402.548699 14.183769 BFGS: 172 17:49:21 -405.929376 12.109697 BFGS: 173 17:49:22 -409.032217 9.067903 BFGS: 174 17:49:22 -412.073405 12.049605 BFGS: 175 17:49:23 -415.399004 17.693426 BFGS: 176 17:49:23 -418.831412 23.365147 BFGS: 177 17:49:24 -422.501694 28.357934 BFGS: 178 17:49:24 -426.167619 32.890513 BFGS: 179 17:49:25 -429.380818 32.829421 BFGS: 180 17:49:25 -431.860020 37.640944 BFGS: 181 17:49:26 -433.999847 35.406972 BFGS: 182 17:49:26 -436.091569 33.454391 BFGS: 183 17:49:26 -438.243027 31.284103 BFGS: 184 17:49:27 -441.011267 30.296289 BFGS: 185 17:49:27 -444.046715 30.560009 BFGS: 186 17:49:28 -446.965070 29.519754 BFGS: 187 17:49:29 -449.702769 28.350332 BFGS: 188 17:49:29 -452.586340 27.170353 BFGS: 189 17:49:30 -455.230532 26.632403 BFGS: 190 17:49:31 -457.858771 26.363642 BFGS: 191 17:49:32 -460.445821 25.823919 BFGS: 192 17:49:33 -463.005026 25.463801 BFGS: 193 17:49:33 -465.528403 24.817580 BFGS: 194 17:49:34 -468.030792 24.418935 BFGS: 195 17:49:35 -470.497869 23.678204 BFGS: 196 17:49:36 -472.937536 23.348226 BFGS: 197 17:49:37 -475.334065 23.677864 BFGS: 198 17:49:37 -477.691435 24.369078 BFGS: 199 17:49:38 -480.011532 25.165461 BFGS: 200 17:49:39 -482.272897 25.880040 BFGS: 201 17:49:39 -484.503935 27.315362 BFGS: 202 17:49:40 -486.677271 29.143894 BFGS: 203 17:49:40 -488.831171 31.026625 BFGS: 204 17:49:40 -490.948069 32.973562 BFGS: 205 17:49:41 -493.047272 34.964087 BFGS: 206 17:49:41 -495.143331 36.979646 BFGS: 207 17:49:42 -497.250800 38.726276 BFGS: 208 17:49:42 -499.352359 41.242165 BFGS: 209 17:49:42 -501.483989 43.310751 BFGS: 210 17:49:42 -503.647696 46.982084 BFGS: 211 17:49:43 -505.841684 50.163403 BFGS: 212 17:49:43 -508.198766 52.844082 BFGS: 213 17:49:43 -510.741460 55.458302 BFGS: 214 17:49:43 -513.551763 58.077482 BFGS: 215 17:49:43 -516.730609 60.831857 BFGS: 216 17:49:43 -520.421856 63.612822 BFGS: 217 17:49:44 -524.758107 66.475924 BFGS: 218 17:49:44 -529.880903 69.177992 BFGS: 219 17:49:44 -535.899523 71.720093 BFGS: 220 17:49:45 -542.913901 73.684750 BFGS: 221 17:49:45 -550.778282 75.162730 BFGS: 222 17:49:45 -558.290322 75.211666 BFGS: 223 17:49:45 -562.895726 74.526717 BFGS: 224 17:49:46 -566.163922 74.058269 BFGS: 225 17:49:46 -568.881532 74.082702 BFGS: 226 17:49:46 -571.378419 74.394161 BFGS: 227 17:49:46 -573.736400 74.864337 BFGS: 228 17:49:47 -576.062224 75.456476 BFGS: 229 17:49:47 -578.334818 75.926920 BFGS: 230 17:49:47 -580.654254 76.529889 BFGS: 231 17:49:48 -582.969496 76.571225 BFGS: 232 17:49:48 -585.333537 76.937083 BFGS: 233 17:49:48 -587.753723 76.450916 BFGS: 234 17:49:48 -590.087828 76.429327 BFGS: 235 17:49:48 -592.571601 75.787812 BFGS: 236 17:49:48 -594.839712 75.428988 BFGS: 237 17:49:48 -597.243218 74.849837 BFGS: 238 17:49:49 -599.487561 74.215992 BFGS: 239 17:49:49 -601.778410 73.523452 BFGS: 240 17:49:49 -603.953000 72.575494 BFGS: 241 17:49:50 -606.117508 71.623522 BFGS: 242 17:49:50 -608.153485 70.085853 BFGS: 243 17:49:50 -610.168309 68.690078 BFGS: 244 17:49:50 -612.047223 66.208314 BFGS: 245 17:49:50 -613.922328 64.025920 BFGS: 246 17:49:50 -615.729029 60.427495 BFGS: 247 17:49:50 -617.634483 57.073496 BFGS: 248 17:49:50 -619.682468 52.057722 BFGS: 249 17:49:51 -622.008280 47.702651 BFGS: 250 17:49:51 -624.050816 43.104105 BFGS: 251 17:49:52 -625.914401 40.272934 BFGS: 252 17:49:52 -627.633467 37.971702 BFGS: 253 17:49:53 -629.432095 35.815926 BFGS: 254 17:49:53 -631.150017 34.347003 BFGS: 255 17:49:54 -632.993656 32.999621 BFGS: 256 17:49:54 -634.835261 31.795466 BFGS: 257 17:49:55 -636.820108 30.906584 BFGS: 258 17:49:55 -638.887021 29.779821 BFGS: 259 17:49:55 -641.182438 28.976356 BFGS: 260 17:49:56 -643.036236 27.916784 BFGS: 261 17:49:56 -644.673916 27.887711 BFGS: 262 17:49:56 -646.405840 27.188189 BFGS: 263 17:49:57 -648.199073 27.471290 BFGS: 264 17:49:57 -649.922807 29.970881 BFGS: 265 17:49:57 -651.691425 34.348506 BFGS: 266 17:49:58 -653.485851 38.590691 BFGS: 267 17:49:58 -655.453796 42.847568 BFGS: 268 17:49:59 -657.258777 47.301914 BFGS: 269 17:49:59 -659.537421 51.119227 BFGS: 270 17:49:59 -662.687341 54.272029 BFGS: 271 17:50:00 -666.289742 55.782685 BFGS: 272 17:50:00 -670.278632 55.433613 BFGS: 273 17:50:00 -674.060321 55.235925 BFGS: 274 17:50:01 -679.082052 52.059254 BFGS: 275 17:50:01 -684.044165 47.483887 BFGS: 276 17:50:01 -688.469613 42.483809 BFGS: 277 17:50:02 -692.115156 38.502909 BFGS: 278 17:50:02 -695.246643 36.356577 BFGS: 279 17:50:03 -698.095256 33.658478 BFGS: 280 17:50:03 -700.703853 35.283516 BFGS: 281 17:50:04 -703.156168 35.077435 BFGS: 282 17:50:04 -705.391540 36.913425 BFGS: 283 17:50:04 -707.609460 37.207435 BFGS: 284 17:50:05 -709.666150 37.638052 BFGS: 285 17:50:05 -711.637002 38.907260 BFGS: 286 17:50:06 -713.516237 38.637114 BFGS: 287 17:50:06 -715.316152 39.844991 BFGS: 288 17:50:06 -717.048874 39.506596 BFGS: 289 17:50:07 -718.731965 40.106048 BFGS: 290 17:50:07 -720.372919 39.845470 BFGS: 291 17:50:07 -721.993681 39.914078 BFGS: 292 17:50:08 -723.594942 39.566460 BFGS: 293 17:50:08 -725.193782 39.295508 BFGS: 294 17:50:08 -726.787267 38.777627 BFGS: 295 17:50:09 -728.386967 38.234831 BFGS: 296 17:50:09 -729.984059 37.549084 BFGS: 297 17:50:09 -731.588670 37.107488 BFGS: 298 17:50:10 -733.188626 37.036081 BFGS: 299 17:50:10 -734.790572 36.907779 BFGS: 300 17:50:11 -736.380591 36.680647 BFGS: 301 17:50:11 -737.965433 36.387445 BFGS: 302 17:50:12 -739.526336 35.959125 BFGS: 303 17:50:12 -741.069632 35.490988 BFGS: 304 17:50:13 -742.578414 34.899947 BFGS: 305 17:50:13 -744.071008 34.245079 BFGS: 306 17:50:13 -745.509497 33.486625 BFGS: 307 17:50:13 -746.935175 32.676915 BFGS: 308 17:50:14 -748.291832 31.798644 BFGS: 309 17:50:14 -749.641274 30.865586 BFGS: 310 17:50:14 -750.919323 29.906421 BFGS: 311 17:50:15 -752.186416 28.895306 BFGS: 312 17:50:15 -753.399002 27.877861 BFGS: 313 17:50:16 -754.593524 26.844039 BFGS: 314 17:50:16 -755.750447 25.812197 BFGS: 315 17:50:17 -756.890375 24.798705 BFGS: 316 17:50:17 -758.005304 23.793724 BFGS: 317 17:50:17 -759.107954 23.754704 BFGS: 318 17:50:18 -760.195022 24.356250 BFGS: 319 17:50:18 -761.275667 24.938450 BFGS: 320 17:50:18 -762.348463 25.455114 BFGS: 321 17:50:19 -763.398310 25.937649 BFGS: 322 17:50:19 -764.421135 26.342292 BFGS: 323 17:50:19 -765.418494 26.709962 BFGS: 324 17:50:20 -766.392280 26.993906 BFGS: 325 17:50:20 -767.342690 27.258471 BFGS: 326 17:50:20 -768.271363 27.441659 BFGS: 327 17:50:20 -769.179508 27.611315 BFGS: 328 17:50:21 -770.068005 27.698718 BFGS: 329 17:50:21 -770.937710 27.783185 BFGS: 330 17:50:21 -771.790117 27.786810 BFGS: 331 17:50:22 -772.626593 27.803068 BFGS: 332 17:50:22 -773.447266 27.737087 BFGS: 333 17:50:22 -774.253675 27.696030 BFGS: 334 17:50:23 -775.047234 27.573659 BFGS: 335 17:50:23 -775.827296 27.484175 BFGS: 336 17:50:23 -776.595913 27.318428 BFGS: 337 17:50:23 -777.355787 27.179601 BFGS: 338 17:50:24 -778.107371 26.979334 BFGS: 339 17:50:24 -778.852739 26.801407 BFGS: 340 17:50:25 -779.592672 26.575263 BFGS: 341 17:50:25 -780.327801 26.354729 BFGS: 342 17:50:25 -781.060481 26.102294 BFGS: 343 17:50:25 -781.792879 25.861425 BFGS: 344 17:50:26 -782.524196 25.585393 BFGS: 345 17:50:26 -783.257911 25.316853 BFGS: 346 17:50:26 -783.993263 25.025677 BFGS: 347 17:50:27 -784.734454 24.731233 BFGS: 348 17:50:27 -785.481506 24.410439 BFGS: 349 17:50:27 -786.236778 24.092427 BFGS: 350 17:50:28 -787.001307 23.750488 BFGS: 351 17:50:28 -787.775803 23.406342 BFGS: 352 17:50:29 -788.562197 23.036916 BFGS: 353 17:50:29 -789.361335 22.660492 BFGS: 354 17:50:29 -790.172059 22.261552 BFGS: 355 17:50:30 -790.994955 21.847612 BFGS: 356 17:50:30 -791.830464 21.410183 BFGS: 357 17:50:30 -792.676644 20.951106 BFGS: 358 17:50:30 -793.532591 20.467182 BFGS: 359 17:50:31 -794.395333 19.958472 BFGS: 360 17:50:31 -795.263988 19.427492 BFGS: 361 17:50:31 -796.132446 18.857586 BFGS: 362 17:50:32 -797.000179 18.730973 BFGS: 363 17:50:32 -797.866853 18.917368 BFGS: 364 17:50:33 -798.728841 19.121566 BFGS: 365 17:50:33 -799.585149 19.337016 BFGS: 366 17:50:34 -800.433797 19.575230 BFGS: 367 17:50:34 -801.274579 19.821716 BFGS: 368 17:50:34 -802.105670 20.651923 BFGS: 369 17:50:34 -802.926769 21.572077 BFGS: 370 17:50:34 -803.738915 22.465813 BFGS: 371 17:50:35 -804.541626 23.429463 BFGS: 372 17:50:35 -805.335692 24.306341 BFGS: 373 17:50:35 -806.121076 25.296383 BFGS: 374 17:50:36 -806.901230 26.141635 BFGS: 375 17:50:36 -807.674633 27.149825 BFGS: 376 17:50:37 -808.445113 27.957822 BFGS: 377 17:50:37 -809.210315 28.957276 BFGS: 378 17:50:37 -809.974116 29.794610 BFGS: 379 17:50:37 -810.735804 30.733510 BFGS: 380 17:50:38 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53.851736 BFGS: 714 17:52:35 -1455.717179 49.785413 BFGS: 715 17:52:35 -1461.372301 46.828063 BFGS: 716 17:52:36 -1466.284736 44.447431 BFGS: 717 17:52:36 -1470.763490 42.392855 BFGS: 718 17:52:36 -1475.097819 40.388127 BFGS: 719 17:52:37 -1479.321309 38.416172 BFGS: 720 17:52:37 -1483.640042 37.431867 BFGS: 721 17:52:37 -1488.077431 37.817510 BFGS: 722 17:52:38 -1493.012709 41.810210 BFGS: 723 17:52:38 -1497.447061 46.486893 BFGS: 724 17:52:39 -1500.613577 48.626763 BFGS: 725 17:52:39 -1503.105912 51.050831 BFGS: 726 17:52:39 -1505.492582 51.026986 BFGS: 727 17:52:40 -1507.575432 52.376372 BFGS: 728 17:52:40 -1509.694865 51.949106 BFGS: 729 17:52:41 -1511.710606 51.827401 BFGS: 730 17:52:41 -1513.751335 51.111699 BFGS: 731 17:52:41 -1515.763444 50.282768 BFGS: 732 17:52:42 -1517.799499 49.334528 BFGS: 733 17:52:42 -1519.826733 49.235925 BFGS: 734 17:52:43 -1521.892443 50.688611 BFGS: 735 17:52:43 -1523.967316 52.033187 BFGS: 736 17:52:44 -1526.102679 53.101198 BFGS: 737 17:52:45 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17:52:54 -1597.799547 31.344568 BFGS: 762 17:52:54 -1601.140027 27.126401 BFGS: 763 17:52:55 -1604.130789 23.578888 BFGS: 764 17:52:55 -1606.698341 22.854586 BFGS: 765 17:52:55 -1608.820453 22.441160 BFGS: 766 17:52:56 -1610.503978 21.632242 BFGS: 767 17:52:56 -1611.833839 21.599034 BFGS: 768 17:52:57 -1612.882195 22.953698 BFGS: 769 17:52:57 -1613.769802 24.008022 BFGS: 770 17:52:57 -1614.551244 24.866726 BFGS: 771 17:52:58 -1615.331671 26.887484 BFGS: 772 17:52:58 -1616.179150 28.861489 BFGS: 773 17:52:59 -1617.305400 31.309124 BFGS: 774 17:52:59 -1618.659936 28.407338 BFGS: 775 17:52:59 -1620.312624 23.662476 BFGS: 776 17:53:00 -1621.578134 19.770002 BFGS: 777 17:53:00 -1623.419757 19.920585 BFGS: 778 17:53:01 -1624.572846 21.084567 BFGS: 779 17:53:01 -1625.858489 21.977312 BFGS: 780 17:53:01 -1627.096368 20.361381 BFGS: 781 17:53:02 -1629.547442 21.589260 BFGS: 782 17:53:02 -1630.961839 23.294534 BFGS: 783 17:53:02 -1632.160980 23.402540 BFGS: 784 17:53:03 -1633.283895 23.510499 BFGS: 785 17:53:03 -1634.345960 24.130230 BFGS: 786 17:53:04 -1635.356880 24.647663 BFGS: 787 17:53:04 -1636.320445 25.066287 BFGS: 788 17:53:05 -1637.246016 25.424618 BFGS: 789 17:53:05 -1638.145293 25.718302 BFGS: 790 17:53:06 -1639.029536 25.973561 BFGS: 791 17:53:06 -1639.911495 26.183864 BFGS: 792 17:53:06 -1640.805806 26.350342 BFGS: 793 17:53:07 -1641.719874 26.455225 BFGS: 794 17:53:07 -1642.663458 26.518586 BFGS: 795 17:53:08 -1643.638723 26.473264 BFGS: 796 17:53:08 -1644.644561 26.326933 BFGS: 797 17:53:09 -1645.682914 26.096175 BFGS: 798 17:53:09 -1646.748069 25.928287 BFGS: 799 17:53:10 -1647.836065 25.851231 BFGS: 800 17:53:11 -1648.939363 25.542225 BFGS: 801 17:53:11 -1650.056196 25.016819 BFGS: 802 17:53:12 -1651.179058 24.266968 BFGS: 803 17:53:12 -1652.300639 23.274782 BFGS: 804 17:53:12 -1653.424162 22.012341 BFGS: 805 17:53:13 -1654.550262 20.479473 BFGS: 806 17:53:13 -1655.707414 19.273652 BFGS: 807 17:53:14 -1656.961275 20.021993 BFGS: 808 17:53:14 -1658.161152 22.046046 BFGS: 809 17:53:14 -1659.353124 22.872735 BFGS: 810 17:53:15 -1660.644440 27.264777 BFGS: 811 17:53:15 -1661.659751 28.017062 BFGS: 812 17:53:16 -1662.913902 35.825605 BFGS: 813 17:53:16 -1664.534899 37.331716 BFGS: 814 17:53:16 -1666.492815 37.727394 BFGS: 815 17:53:17 -1668.154348 37.805276 BFGS: 816 17:53:18 -1669.749596 37.740175 BFGS: 817 17:53:18 -1671.343962 37.623020 BFGS: 818 17:53:18 -1672.946955 37.425961 BFGS: 819 17:53:19 -1674.557856 37.120478 BFGS: 820 17:53:19 -1676.161278 36.749367 BFGS: 821 17:53:20 -1677.755343 36.268086 BFGS: 822 17:53:20 -1679.330502 35.714934 BFGS: 823 17:53:20 -1680.880977 36.472282 BFGS: 824 17:53:21 -1682.406599 38.500075 BFGS: 825 17:53:21 -1683.906858 40.289895 BFGS: 826 17:53:22 -1685.374269 41.847889 BFGS: 827 17:53:22 -1686.813521 43.193136 BFGS: 828 17:53:22 -1688.214035 44.320359 BFGS: 829 17:53:23 -1689.575854 45.265249 BFGS: 830 17:53:23 -1690.899881 46.012397 BFGS: 831 17:53:24 -1692.177346 46.611554 BFGS: 832 17:53:24 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17:53:35 -1720.544156 31.036679 BFGS: 857 17:53:36 -1721.960024 34.575472 BFGS: 858 17:53:36 -1722.565558 30.875933 BFGS: 859 17:53:37 -1723.002191 29.914623 BFGS: 860 17:53:37 -1723.410359 28.000155 BFGS: 861 17:53:37 -1723.732641 28.003646 BFGS: 862 17:53:38 -1724.075431 27.730079 BFGS: 863 17:53:38 -1724.435838 28.254833 BFGS: 864 17:53:39 -1724.937355 29.588027 BFGS: 865 17:53:39 -1725.646101 30.294210 BFGS: 866 17:53:39 -1726.586341 30.818236 BFGS: 867 17:53:40 -1727.357198 28.351922 BFGS: 868 17:53:40 -1728.171710 24.768677 BFGS: 869 17:53:41 -1729.260600 24.565832 BFGS: 870 17:53:41 -1731.522460 25.853341 BFGS: 871 17:53:42 -1734.679914 28.851885 BFGS: 872 17:53:42 -1737.635514 33.975860 BFGS: 873 17:53:43 -1740.688999 38.333420 BFGS: 874 17:53:43 -1743.988437 41.174957 BFGS: 875 17:53:43 -1746.966449 42.467181 BFGS: 876 17:53:44 -1749.396129 42.552155 BFGS: 877 17:53:44 -1751.819258 42.041342 BFGS: 878 17:53:44 -1754.008562 40.795888 BFGS: 879 17:53:45 -1756.482707 39.141603 BFGS: 880 17:53:45 -1758.566553 36.544825 BFGS: 881 17:53:46 -1761.573017 44.324390 BFGS: 882 17:53:46 -1763.294478 47.453564 BFGS: 883 17:53:46 -1765.731258 48.404965 BFGS: 884 17:53:47 -1767.781082 45.525057 BFGS: 885 17:53:47 -1769.757792 41.379664 BFGS: 886 17:53:48 -1770.873612 37.575596 BFGS: 887 17:53:48 -1772.060554 33.779094 BFGS: 888 17:53:49 -1773.011508 32.735795 BFGS: 889 17:53:49 -1773.687853 34.131995 BFGS: 890 17:53:49 -1774.222223 38.951085 BFGS: 891 17:53:50 -1774.624722 43.966480 BFGS: 892 17:53:50 -1775.119837 49.187649 BFGS: 893 17:53:51 -1775.632315 51.884221 BFGS: 894 17:53:51 -1776.367641 50.634407 BFGS: 895 17:53:51 -1777.705915 48.767878 BFGS: 896 17:53:52 -1780.182107 45.112062 BFGS: 897 17:53:52 -1784.089817 43.680190 BFGS: 898 17:53:53 -1786.921874 44.118385 BFGS: 899 17:53:53 -1788.878252 45.950875 BFGS: 900 17:53:53 -1790.069282 49.479562 BFGS: 901 17:53:54 -1790.534625 52.484956 BFGS: 902 17:53:54 -1790.850802 53.227795 BFGS: 903 17:53:55 -1791.163822 52.839796 BFGS: 904 17:53:55 -1791.409005 51.025347 BFGS: 905 17:53:56 -1791.683946 49.441942 BFGS: 906 17:53:56 -1791.975411 47.639221 BFGS: 907 17:53:56 -1792.318856 47.456504 BFGS: 908 17:53:57 -1792.796326 48.552052 BFGS: 909 17:53:57 -1793.266246 51.378973 BFGS: 910 17:53:57 -1793.728650 54.126643 BFGS: 911 17:53:58 -1794.333980 57.048891 BFGS: 912 17:53:58 -1795.032183 58.761425 BFGS: 913 17:53:58 -1795.424226 59.041965 BFGS: 914 17:53:59 -1795.602877 58.608660 BFGS: 915 17:53:59 -1795.734505 59.103050 BFGS: 916 17:54:00 -1795.843521 59.681439 BFGS: 917 17:54:00 -1796.063318 62.199212 BFGS: 918 17:54:01 -1796.418682 64.220875 BFGS: 919 17:54:01 -1797.474845 70.285862 BFGS: 920 17:54:01 -1799.539402 76.238619 BFGS: 921 17:54:02 -1801.779401 80.081420 BFGS: 922 17:54:02 -1804.232408 81.494047 BFGS: 923 17:54:03 -1806.855745 82.172735 BFGS: 924 17:54:03 -1809.589035 81.860776 BFGS: 925 17:54:03 -1812.067985 81.041953 BFGS: 926 17:54:04 -1814.393034 79.145853 BFGS: 927 17:54:04 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17:54:14 -1830.312490 23.317195 BFGS: 952 17:54:14 -1830.371833 22.961828 BFGS: 953 17:54:15 -1830.460632 21.935042 BFGS: 954 17:54:15 -1830.533644 21.147228 BFGS: 955 17:54:16 -1830.671697 20.033517 BFGS: 956 17:54:16 -1830.855483 19.058309 BFGS: 957 17:54:16 -1831.153131 18.938781 BFGS: 958 17:54:17 -1831.557806 19.790108 BFGS: 959 17:54:17 -1832.198758 20.864255 BFGS: 960 17:54:18 -1833.153877 20.887893 BFGS: 961 17:54:18 -1834.275076 18.823580 BFGS: 962 17:54:18 -1835.368267 12.638378 BFGS: 963 17:54:19 -1835.743732 10.648530 BFGS: 964 17:54:19 -1835.975045 10.509087 BFGS: 965 17:54:20 -1836.073017 10.666519 BFGS: 966 17:54:20 -1836.145807 10.635925 BFGS: 967 17:54:21 -1836.190747 10.694770 BFGS: 968 17:54:21 -1836.212838 10.695887 BFGS: 969 17:54:21 -1836.223783 10.652999 BFGS: 970 17:54:22 -1836.228288 10.649502 BFGS: 971 17:54:23 -1836.232037 10.638493 BFGS: 972 17:54:23 -1836.235391 10.653105 BFGS: 973 17:54:23 -1836.244038 10.696814 BFGS: 974 17:54:24 -1836.261473 10.795209 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13.575783 BFGS: 999 17:54:34 -1849.830586 13.953814 BFGS: 1000 17:54:35 -1849.978874 14.450239 BFGS: 1001 17:54:35 -1850.344471 14.913241 BFGS: 1002 17:54:36 -1851.148065 14.749411 BFGS: 1003 17:54:37 -1852.532528 12.491641 BFGS: 1004 17:54:37 -1854.090249 7.566138 BFGS: 1005 17:54:37 -1855.026548 6.191643 BFGS: 1006 17:54:37 -1855.179527 6.656957 BFGS: 1007 17:54:38 -1855.196178 6.562953 BFGS: 1008 17:54:38 -1855.203471 6.676236 BFGS: 1009 17:54:39 -1855.207671 6.687861 BFGS: 1010 17:54:39 -1855.209728 6.723108 BFGS: 1011 17:54:40 -1855.210860 6.726225 BFGS: 1012 17:54:40 -1855.211187 6.724436 BFGS: 1013 17:54:41 -1855.211958 6.702987 BFGS: 1014 17:54:41 -1855.212574 6.692169 BFGS: 1015 17:54:41 -1855.214716 6.669480 BFGS: 1016 17:54:42 -1855.218647 6.647459 BFGS: 1017 17:54:42 -1855.231038 6.626217 BFGS: 1018 17:54:43 -1855.259853 6.678926 BFGS: 1019 17:54:43 -1855.334256 6.869106 BFGS: 1020 17:54:44 -1855.503540 7.348792 BFGS: 1021 17:54:44 -1855.854425 8.009351 BFGS: 1022 17:54:44 -1856.342374 8.709953 BFGS: 1023 17:54:45 -1856.796605 10.399950 BFGS: 1024 17:54:45 -1856.983726 9.975948 BFGS: 1025 17:54:45 -1857.009261 10.521102 BFGS: 1026 17:54:46 -1857.013410 10.049220 BFGS: 1027 17:54:46 -1857.014438 10.125505 BFGS: 1028 17:54:47 -1857.016438 10.255114 BFGS: 1029 17:54:47 -1857.018078 10.351468 BFGS: 1030 17:54:48 -1857.023711 10.521259 BFGS: 1031 17:54:48 -1857.036091 10.789145 BFGS: 1032 17:54:49 -1857.065571 11.175435 BFGS: 1033 17:54:49 -1857.153972 11.870494 BFGS: 1034 17:54:49 -1857.366896 13.007913 BFGS: 1035 17:54:50 -1857.848714 14.474827 BFGS: 1036 17:54:50 -1858.541203 15.417436 BFGS: 1037 17:54:51 -1859.510993 15.095867 BFGS: 1038 17:54:51 -1860.798937 14.191991 BFGS: 1039 17:54:52 -1861.886892 12.398972 BFGS: 1040 17:54:52 -1862.374057 12.517661 BFGS: 1041 17:54:53 -1862.754178 12.057690 BFGS: 1042 17:54:53 -1862.897417 11.907920 BFGS: 1043 17:54:54 -1862.937624 11.989304 BFGS: 1044 17:54:54 -1862.942394 11.739465 BFGS: 1045 17:54:55 -1862.944745 11.565565 BFGS: 1046 17:54:55 -1862.946105 11.424362 BFGS: 1047 17:54:56 -1862.946826 11.333086 BFGS: 1048 17:54:57 -1862.947272 11.283894 BFGS: 1049 17:54:57 -1862.947496 11.263409 BFGS: 1050 17:54:58 -1862.947615 11.266628 BFGS: 1051 17:54:58 -1862.947672 11.277130 BFGS: 1052 17:54:59 -1862.947698 11.286259 BFGS: 1053 17:54:59 -1862.947709 11.291248 BFGS: 1054 17:55:00 -1862.947714 11.294476 BFGS: 1055 17:55:00 -1862.947715 11.294471 BFGS: 1056 17:55:01 -1862.947718 11.292528 BFGS: 1057 17:55:01 -1862.947722 11.290719 BFGS: 1058 17:55:02 -1862.947734 11.284612 BFGS: 1059 17:55:02 -1862.947761 11.275782 BFGS: 1060 17:55:03 -1862.947834 11.259284 BFGS: 1061 17:55:03 -1862.948018 11.232871 BFGS: 1062 17:55:03 -1862.948500 11.188519 BFGS: 1063 17:55:04 -1862.949752 11.117001 BFGS: 1064 17:55:04 -1862.953018 11.000827 BFGS: 1065 17:55:05 -1862.961529 10.816465 BFGS: 1066 17:55:05 -1862.983722 10.530527 BFGS: 1067 17:55:05 -1863.041395 10.100005 BFGS: 1068 17:55:06 -1863.184885 9.540713 BFGS: 1069 17:55:06 -1863.555605 8.956371 BFGS: 1070 17:55:07 -1864.416319 8.871268 BFGS: 1071 17:55:07 -1865.519288 9.850808 BFGS: 1072 17:55:08 -1866.760721 10.269001 BFGS: 1073 17:55:08 -1868.054208 10.118459 BFGS: 1074 17:55:09 -1869.353322 9.780542 BFGS: 1075 17:55:09 -1870.622535 9.327974 BFGS: 1076 17:55:10 -1871.904254 8.626024 BFGS: 1077 17:55:10 -1873.162171 7.222160 BFGS: 1078 17:55:11 -1874.339972 5.988397 BFGS: 1079 17:55:11 -1874.857942 5.378847 BFGS: 1080 17:55:12 -1874.755928 10.299264 BFGS: 1081 17:55:12 -1875.116101 4.459730 BFGS: 1082 17:55:13 -1875.103391 5.856499 BFGS: 1083 17:55:13 -1875.136441 4.704215 BFGS: 1084 17:55:14 -1875.140810 4.629854 BFGS: 1085 17:55:14 -1875.145472 4.488687 BFGS: 1086 17:55:14 -1875.147960 4.537319 BFGS: 1087 17:55:15 -1875.150086 4.623397 BFGS: 1088 17:55:15 -1875.152289 4.638147 BFGS: 1089 17:55:16 -1875.153611 4.621501 BFGS: 1090 17:55:16 -1875.154519 4.591633 BFGS: 1091 17:55:16 -1875.155067 4.585959 BFGS: 1092 17:55:17 -1875.155441 4.596491 BFGS: 1093 17:55:17 -1875.155666 4.617594 BFGS: 1094 17:55:18 -1875.155810 4.639234 BFGS: 1095 17:55:18 -1875.155892 4.653670 BFGS: 1096 17:55:19 -1875.155947 4.662168 BFGS: 1097 17:55:19 -1875.155984 4.663677 BFGS: 1098 17:55:20 -1875.156014 4.662112 BFGS: 1099 17:55:20 -1875.156032 4.658340 BFGS: 1100 17:55:21 -1875.156042 4.656590 BFGS: 1101 17:55:21 -1875.156047 4.655719 BFGS: 1102 17:55:22 -1875.156050 4.656045 BFGS: 1103 17:55:22 -1875.156051 4.656423 BFGS: 1104 17:55:22 -1875.156052 4.656879 BFGS: 1105 17:55:23 -1875.156052 4.656985 BFGS: 1106 17:55:23 -1875.156052 4.656971 BFGS: 1107 17:55:24 -1875.156052 4.656885 BFGS: 1108 17:55:24 -1875.156052 4.656564 BFGS: 1109 17:55:25 -1875.156052 4.656400 BFGS: 1110 17:55:25 -1875.156052 4.655825 BFGS: 1111 17:55:26 -1875.156053 4.655053 BFGS: 1112 17:55:26 -1875.156054 4.653657 BFGS: 1113 17:55:27 -1875.156057 4.651452 BFGS: 1114 17:55:27 -1875.156065 4.647812 BFGS: 1115 17:55:28 -1875.156086 4.641931 BFGS: 1116 17:55:29 -1875.156140 4.632371 BFGS: 1117 17:55:29 -1875.156281 4.616877 BFGS: 1118 17:55:30 -1875.156652 4.591742 BFGS: 1119 17:55:30 -1875.157622 4.550968 BFGS: 1120 17:55:31 -1875.160157 4.484798 BFGS: 1121 17:55:32 -1875.166771 4.377500 BFGS: 1122 17:55:32 -1875.183950 4.204314 BFGS: 1123 17:55:32 -1875.228097 3.929580 BFGS: 1124 17:55:33 -1875.338474 4.440866 BFGS: 1125 17:55:34 -1875.595969 5.956503 BFGS: 1126 17:55:34 -1876.102981 7.651217 BFGS: 1127 17:55:34 -1876.806704 7.750845 BFGS: 1128 17:55:35 -1877.387520 4.122734 BFGS: 1129 17:55:35 -1877.570187 0.661159 BFGS: 1130 17:55:36 -1877.581682 0.138291 BFGS: 1131 17:55:37 -1877.581976 0.083154 BFGS: 1132 17:55:37 -1877.582035 0.025120 BFGS: 1133 17:55:38 -1877.582041 0.013411 BFGS: 1134 17:55:38 -1877.582042 0.003740 BFGS: 1135 17:55:39 -1877.582042 0.001170 BFGS: 1136 17:55:39 -1877.582042 0.000224 BFGS: 1137 17:55:40 -1877.582042 0.000111 BFGS: 1138 17:55:40 -1877.582042 0.000023 BFGS: 1139 17:55:40 -1877.582042 0.000007 BFGS: 1140 17:55:41 -1877.582042 0.000002 BFGS: 1141 17:55:41 -1877.582042 0.000001 BFGS: 1142 17:55:42 -1877.582042 0.000000 BFGS: 1143 17:55:42 -1877.582042 0.000000 BFGS: 1144 17:55:43 -1877.582042 0.000000 BFGS: 1145 17:55:43 -1877.582042 0.000000 BFGS: 1146 17:55:44 -1877.582042 0.000000 Minimization converged after 1146 steps. Maximum force component: 2.3607739370272285e-08 eV/Angstrom Maximum stress component: 8.269879804607706e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.65095018e-01 5.42564719e-01 8.36747544e-01] [3.34904982e-01 4.57435281e-01 3.36747544e-01] [8.34904982e-01 4.25647191e-02 6.63252456e-01] [6.65095018e-01 9.57435281e-01 1.63252456e-01] [5.00246771e-01 6.36112963e-01 8.43124853e-01] [9.99753229e-01 3.63887037e-01 3.43124853e-01] [4.99753229e-01 1.36112963e-01 6.56875147e-01] [2.46771078e-04 8.63887037e-01 1.56875147e-01] [3.07811260e-01 6.46819191e-01 2.74048442e-01] [1.92188740e-01 3.53180809e-01 7.74048442e-01] [6.92188740e-01 1.46819191e-01 2.25951558e-01] [8.07811260e-01 8.53180809e-01 7.25951558e-01] [9.44031222e-02 6.34179513e-01 2.00025215e-01] [4.05596878e-01 3.65820487e-01 7.00025215e-01] [9.05596878e-01 1.34179513e-01 2.99974785e-01] [5.94403122e-01 8.65820487e-01 7.99974785e-01] [4.81285848e-01 6.18342020e-01 1.05642594e-01] [1.87141521e-02 3.81657980e-01 6.05642594e-01] [5.18714152e-01 1.18342020e-01 3.94357406e-01] [9.81285848e-01 8.81657980e-01 8.94357406e-01] [5.04212377e-01 5.70901151e-01 6.26985702e-01] [9.95787623e-01 4.29098849e-01 1.26985702e-01] [4.95787623e-01 7.09011512e-02 8.73014298e-01] [4.21237725e-03 9.29098849e-01 3.73014298e-01] [8.01841888e-01 7.16077778e-01 9.98815302e-01] [6.98158112e-01 2.83922222e-01 4.98815302e-01] [1.98158112e-01 2.16077778e-01 5.01184698e-01] [3.01841888e-01 7.83922222e-01 1.18469752e-03] [5.54588104e-01 7.41851536e-01 4.96520977e-01] [9.45411896e-01 2.58148464e-01 9.96520977e-01] [4.45411896e-01 2.41851536e-01 3.47902271e-03] [5.45881042e-02 7.58148464e-01 5.03479023e-01] [6.67903460e-01 4.67374806e-01 9.03077315e-01] [8.32096540e-01 5.32625194e-01 4.03077315e-01] [3.32096540e-01 9.67374806e-01 5.96922685e-01] [1.67903460e-01 3.26251944e-02 9.69226855e-02]] cellpar = Cell([2.682665662905961, 5.279902381888482, 2.4244014992685914]) forces = [[-3.21654763e-09 7.13925645e-10 -1.71362055e-08] [ 3.21654763e-09 -7.13925645e-10 -1.71362055e-08] [ 3.21654763e-09 7.13925645e-10 1.71362055e-08] [-3.21654763e-09 -7.13925645e-10 1.71362055e-08] [-4.73836752e-09 2.50604467e-09 1.78964892e-09] [ 4.73836752e-09 -2.50604467e-09 1.78964892e-09] [ 4.73836752e-09 2.50604467e-09 -1.78964892e-09] [-4.73836752e-09 -2.50604467e-09 -1.78964892e-09] [ 1.16216068e-08 -7.69131733e-09 4.85752034e-09] [-1.16216068e-08 7.69131733e-09 4.85752034e-09] [-1.16216068e-08 -7.69131733e-09 -4.85752034e-09] [ 1.16216068e-08 7.69131733e-09 -4.85752034e-09] [-1.34040240e-08 1.27501276e-09 5.99694399e-10] [ 1.34040240e-08 -1.27501276e-09 5.99694399e-10] [ 1.34040240e-08 1.27501276e-09 -5.99694399e-10] [-1.34040240e-08 -1.27501276e-09 -5.99694399e-10] [ 2.80542584e-09 1.93198543e-09 -3.37488619e-09] [-2.80542584e-09 -1.93198543e-09 -3.37488619e-09] [-2.80542584e-09 1.93198543e-09 3.37488619e-09] [ 2.80542584e-09 -1.93198543e-09 3.37488619e-09] [-1.29629320e-09 -2.42916965e-09 6.39499988e-09] [ 1.29629320e-09 2.42916965e-09 6.39499988e-09] [ 1.29629320e-09 -2.42916965e-09 -6.39499988e-09] [-1.29629320e-09 2.42916965e-09 -6.39499988e-09] [ 1.12714796e-08 -2.31073377e-09 2.36077394e-08] [-1.12714796e-08 2.31073377e-09 2.36077394e-08] [-1.12714796e-08 -2.31073377e-09 -2.36077394e-08] [ 1.12714796e-08 2.31073377e-09 -2.36077394e-08] [-4.04307740e-09 8.46745985e-09 1.93533189e-09] [ 4.04307740e-09 -8.46745985e-09 1.93533189e-09] [ 4.04307740e-09 8.46745985e-09 -1.93533189e-09] [-4.04307740e-09 -8.46745985e-09 -1.93533189e-09] [-9.25624425e-09 2.51102496e-11 9.46014302e-09] [ 9.25624425e-09 -2.51102496e-11 9.46014302e-09] [ 9.25624425e-09 2.51102496e-11 -9.46014302e-09] [-9.25624425e-09 -2.51102496e-11 -9.46014302e-09]] stress = [-6.54986910e-10 -8.26987980e-10 3.53451486e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -52.15505673483953 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0