element(s): ['C', 'H', 'N'] AFLOW prototype label: AB2C2_mP40_14_2e_4e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8008', '1.2884152', '0.92793445', '156.6427', '0.49971103', '0.62791265', '0.24711647', '0.49694016', '0.64137719', '0.49608828', '0.17040596', '0.94890862', '0.031576171', '0.8499674', '0.8902069', '0.81165225', '0.84811308', '0.88571687', '0.62059022', '0.14497751', '0.81551811', '0.011273489', '0.0036879054', '0.88504641', '0.86952299', '0.574898', '0.59292177', '0.20511082', '0.567789', '0.62079214', '0.6889016', '0.39948641', '0.672528', '0.26927328'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] representative atom coordinates = [[5.0028897e-01 6.2791265e-01 2.5259456e-01] [5.0305984e-01 6.4137719e-01 8.5188000e-04] [8.2959404e-01 9.4890862e-01 1.3882979e-01] [1.5003260e-01 8.9020690e-01 3.8315150e-02] [1.5188692e-01 8.8571687e-01 2.2752286e-01] [8.5502249e-01 8.1551811e-01 1.3370402e-01] [9.9631209e-01 8.8504641e-01 1.3416492e-01] [4.2510200e-01 5.9292177e-01 3.6978718e-01] [4.3221100e-01 6.2079214e-01 8.7888740e-01] [6.0051359e-01 6.7252800e-01 1.3021313e-01]] spacegroup = 14 cell = [[3.8869, 0, 0], [0, 12.6275, 0], [0.22665736989153, 0, 9.0916751309467]] ========================================= Step Time Energy fmax BFGS: 0 16:12:17 278.403981 836.494983 BFGS: 1 16:12:17 -5.408051 260.737284 BFGS: 2 16:12:17 -94.040788 234.900148 BFGS: 3 16:12:18 -90.242673 403.089658 BFGS: 4 16:12:18 -129.077017 356.824447 BFGS: 5 16:12:18 -161.538760 291.764258 BFGS: 6 16:12:18 -188.465194 249.613773 BFGS: 7 16:12:18 -208.076361 191.953973 BFGS: 8 16:12:18 -228.234066 140.422124 BFGS: 9 16:12:18 -244.627010 94.954756 BFGS: 10 16:12:18 -248.807424 69.646462 BFGS: 11 16:12:18 -259.675066 40.879052 BFGS: 12 16:12:18 -259.480417 44.308337 BFGS: 13 16:12:18 -267.999145 20.957153 BFGS: 14 16:12:18 -270.637502 14.893965 BFGS: 15 16:12:18 -273.069542 10.482853 BFGS: 16 16:12:18 -275.585045 13.341215 BFGS: 17 16:12:18 -278.541009 15.695179 BFGS: 18 16:12:18 -282.481612 17.771663 BFGS: 19 16:12:18 -285.783479 19.581738 BFGS: 20 16:12:18 -287.451836 20.509525 BFGS: 21 16:12:18 -289.174234 19.369010 BFGS: 22 16:12:18 -290.581186 18.079499 BFGS: 23 16:12:18 -291.899486 17.998840 BFGS: 24 16:12:19 -293.166738 17.557869 BFGS: 25 16:12:19 -294.408989 17.396435 BFGS: 26 16:12:19 -295.645183 17.153412 BFGS: 27 16:12:19 -296.883549 16.928519 BFGS: 28 16:12:19 -298.126519 16.641187 BFGS: 29 16:12:19 -299.361437 15.985881 BFGS: 30 16:12:19 -300.485075 15.573233 BFGS: 31 16:12:19 -301.657720 15.454568 BFGS: 32 16:12:19 -302.777976 15.346064 BFGS: 33 16:12:19 -303.907870 15.244373 BFGS: 34 16:12:19 -305.034444 15.069622 BFGS: 35 16:12:19 -306.164560 14.810484 BFGS: 36 16:12:19 -307.295869 15.096206 BFGS: 37 16:12:20 -308.433328 15.694014 BFGS: 38 16:12:20 -309.577386 16.279597 BFGS: 39 16:12:20 -310.726320 16.844729 BFGS: 40 16:12:20 -311.877057 17.383054 BFGS: 41 16:12:20 -313.023878 17.876869 BFGS: 42 16:12:20 -314.159259 18.303704 BFGS: 43 16:12:20 -315.279045 18.649323 BFGS: 44 16:12:20 -316.381824 18.899606 BFGS: 45 16:12:20 -317.467522 19.046093 BFGS: 46 16:12:20 -318.535673 19.077483 BFGS: 47 16:12:20 -319.588867 19.000237 BFGS: 48 16:12:20 -320.627160 18.818326 BFGS: 49 16:12:21 -321.653106 18.540748 BFGS: 50 16:12:21 -322.669238 18.174572 BFGS: 51 16:12:21 -323.676317 17.737439 BFGS: 52 16:12:21 -324.672648 17.232368 BFGS: 53 16:12:21 -325.658521 16.671629 BFGS: 54 16:12:21 -326.629804 16.060528 BFGS: 55 16:12:21 -327.577454 15.416693 BFGS: 56 16:12:21 -328.481769 14.740769 BFGS: 57 16:12:22 -329.617361 13.731877 BFGS: 58 16:12:22 -330.626676 12.838044 BFGS: 59 16:12:22 -331.639185 11.902540 BFGS: 60 16:12:22 -332.713917 10.946681 BFGS: 61 16:12:22 -333.850146 10.692896 BFGS: 62 16:12:22 -335.131807 10.574431 BFGS: 63 16:12:22 -336.649809 10.415309 BFGS: 64 16:12:22 -338.558230 10.313193 BFGS: 65 16:12:23 -341.055737 10.259573 BFGS: 66 16:12:23 -344.318629 10.406801 BFGS: 67 16:12:23 -348.602209 10.467516 BFGS: 68 16:12:23 -353.970332 10.391909 BFGS: 69 16:12:23 -360.076459 9.767295 BFGS: 70 16:12:23 -367.236679 12.194354 BFGS: 71 16:12:23 -375.803437 15.517861 BFGS: 72 16:12:23 -384.840792 12.620705 BFGS: 73 16:12:23 -391.744013 17.588800 BFGS: 74 16:12:23 -397.254318 16.625082 BFGS: 75 16:12:24 -402.497964 17.330244 BFGS: 76 16:12:24 -407.683720 23.893330 BFGS: 77 16:12:24 -412.744466 32.006620 BFGS: 78 16:12:24 -417.683968 38.437406 BFGS: 79 16:12:24 -422.569951 43.207293 BFGS: 80 16:12:24 -427.397209 46.593570 BFGS: 81 16:12:24 -432.111605 50.567058 BFGS: 82 16:12:24 -436.853935 54.855359 BFGS: 83 16:12:24 -441.707623 66.543376 BFGS: 84 16:12:25 -446.618776 85.399681 BFGS: 85 16:12:25 -451.496657 102.984761 BFGS: 86 16:12:25 -456.377496 118.827579 BFGS: 87 16:12:25 -461.271903 130.288555 BFGS: 88 16:12:25 -466.082408 134.157559 BFGS: 89 16:12:25 -470.537415 128.556484 BFGS: 90 16:12:26 -474.208130 119.775164 BFGS: 91 16:12:26 -477.926123 110.509391 BFGS: 92 16:12:26 -481.498190 116.666830 BFGS: 93 16:12:27 -485.072527 127.320151 BFGS: 94 16:12:27 -488.582296 138.120940 BFGS: 95 16:12:27 -491.979857 147.439106 BFGS: 96 16:12:27 -495.332492 155.828344 BFGS: 97 16:12:27 -498.577652 161.234223 BFGS: 98 16:12:28 -501.846626 168.450133 BFGS: 99 16:12:28 -504.972656 172.315796 BFGS: 100 16:12:28 -508.212534 173.402255 BFGS: 101 16:12:28 -511.251437 171.125326 BFGS: 102 16:12:28 -514.500022 166.847788 BFGS: 103 16:12:28 -517.385928 161.821017 BFGS: 104 16:12:28 -520.141449 156.536493 BFGS: 105 16:12:28 -522.742290 151.421273 BFGS: 106 16:12:28 -525.277783 146.267911 BFGS: 107 16:12:28 -527.747053 141.306901 BFGS: 108 16:12:28 -530.204496 136.189863 BFGS: 109 16:12:29 -532.616080 131.334239 BFGS: 110 16:12:29 -535.045076 126.275846 BFGS: 111 16:12:29 -537.455022 121.392116 BFGS: 112 16:12:29 -539.873114 116.508696 BFGS: 113 16:12:29 -542.292843 111.694569 BFGS: 114 16:12:29 -544.717158 106.934430 BFGS: 115 16:12:29 -547.144179 102.244259 BFGS: 116 16:12:30 -549.572190 97.665151 BFGS: 117 16:12:30 -551.999759 93.229722 BFGS: 118 16:12:30 -554.425943 88.945706 BFGS: 119 16:12:30 -556.850410 84.841108 BFGS: 120 16:12:30 -559.269932 80.953200 BFGS: 121 16:12:31 -561.680178 77.308854 BFGS: 122 16:12:31 -564.081153 73.923057 BFGS: 123 16:12:31 -566.472213 70.800057 BFGS: 124 16:12:31 -568.854673 67.926982 BFGS: 125 16:12:31 -571.230760 65.291900 BFGS: 126 16:12:31 -573.600808 62.880166 BFGS: 127 16:12:31 -575.960109 60.685022 BFGS: 128 16:12:32 -578.311334 58.669216 BFGS: 129 16:12:32 -580.644746 56.812791 BFGS: 130 16:12:32 -582.953360 55.560941 BFGS: 131 16:12:32 -585.222084 54.506658 BFGS: 132 16:12:32 -587.443815 53.467829 BFGS: 133 16:12:32 -589.603241 52.482994 BFGS: 134 16:12:33 -591.702901 51.558302 BFGS: 135 16:12:33 -593.736379 50.734186 BFGS: 136 16:12:33 -595.723718 49.982298 BFGS: 137 16:12:33 -597.654781 49.577571 BFGS: 138 16:12:34 -599.569012 49.539758 BFGS: 139 16:12:34 -601.428766 49.917144 BFGS: 140 16:12:34 -603.301320 49.809767 BFGS: 141 16:12:34 -605.125263 50.083751 BFGS: 142 16:12:34 -606.957257 50.157598 BFGS: 143 16:12:35 -608.764596 50.235634 BFGS: 144 16:12:35 -610.568251 50.374621 BFGS: 145 16:12:35 -612.358357 50.375004 BFGS: 146 16:12:35 -614.141451 50.477775 BFGS: 147 16:12:35 -615.914197 50.456006 BFGS: 148 16:12:35 -617.679686 50.493089 BFGS: 149 16:12:36 -619.434385 50.461349 BFGS: 150 16:12:36 -621.182009 50.444743 BFGS: 151 16:12:36 -622.919204 50.381222 BFGS: 152 16:12:36 -624.649856 50.317582 BFGS: 153 16:12:36 -626.369317 50.230976 BFGS: 154 16:12:36 -628.082319 50.129023 BFGS: 155 16:12:37 -629.784364 50.012260 BFGS: 156 16:12:37 -631.480289 49.881406 BFGS: 157 16:12:37 -633.162464 49.749778 BFGS: 158 16:12:37 -634.841663 49.595231 BFGS: 159 16:12:37 -636.506840 49.447355 BFGS: 160 16:12:37 -638.172452 49.275481 BFGS: 161 16:12:37 -639.824141 49.114257 BFGS: 162 16:12:38 -641.476528 48.928964 BFGS: 163 16:12:38 -643.117824 48.751797 BFGS: 164 16:12:38 -644.757865 48.561670 BFGS: 165 16:12:38 -646.390024 48.365956 BFGS: 166 16:12:39 -648.019350 48.168558 BFGS: 167 16:12:39 -649.644424 47.968873 BFGS: 168 16:12:39 -651.265194 47.764287 BFGS: 169 16:12:39 -652.884564 47.532880 BFGS: 170 16:12:40 -654.499751 47.318646 BFGS: 171 16:12:40 -656.114226 47.077035 BFGS: 172 16:12:40 -657.724153 46.854328 BFGS: 173 16:12:40 -659.299019 47.196340 BFGS: 174 16:12:40 -660.958274 46.860550 BFGS: 175 16:12:40 -662.624414 46.487591 BFGS: 176 16:12:41 -664.302303 46.090368 BFGS: 177 16:12:41 -666.002669 45.666251 BFGS: 178 16:12:41 -667.723136 45.208039 BFGS: 179 16:12:41 -669.477446 44.690259 BFGS: 180 16:12:41 -671.253058 44.173472 BFGS: 181 16:12:41 -673.060716 43.606867 BFGS: 182 16:12:41 -674.873891 43.069915 BFGS: 183 16:12:41 -676.711564 42.521004 BFGS: 184 16:12:41 -678.551931 42.534473 BFGS: 185 16:12:42 -680.411125 43.364736 BFGS: 186 16:12:42 -682.274925 44.198608 BFGS: 187 16:12:42 -684.148255 45.029826 BFGS: 188 16:12:42 -686.023524 45.839869 BFGS: 189 16:12:42 -687.900344 46.611054 BFGS: 190 16:12:42 -689.779724 47.282031 BFGS: 191 16:12:43 -691.656274 47.915840 BFGS: 192 16:12:43 -693.535150 48.600118 BFGS: 193 16:12:43 -695.448961 49.487430 BFGS: 194 16:12:43 -697.460816 50.590995 BFGS: 195 16:12:43 -699.620836 51.864659 BFGS: 196 16:12:44 -701.942085 53.149604 BFGS: 197 16:12:44 -704.413203 54.446122 BFGS: 198 16:12:44 -707.001392 55.693480 BFGS: 199 16:12:44 -709.594511 56.884357 BFGS: 200 16:12:44 -712.199220 58.019193 BFGS: 201 16:12:44 -714.803474 59.199221 BFGS: 202 16:12:44 -717.517152 60.411324 BFGS: 203 16:12:44 -720.287341 61.322567 BFGS: 204 16:12:45 -723.505369 62.203124 BFGS: 205 16:12:45 -726.334250 62.800646 BFGS: 206 16:12:45 -730.335768 64.278524 BFGS: 207 16:12:45 -735.322903 68.436651 BFGS: 208 16:12:46 -739.975360 68.926674 BFGS: 209 16:12:46 -744.089031 70.358616 BFGS: 210 16:12:46 -748.582831 71.204736 BFGS: 211 16:12:46 -753.066315 71.930077 BFGS: 212 16:12:46 -757.480524 72.594729 BFGS: 213 16:12:47 -761.802056 73.198692 BFGS: 214 16:12:47 -766.041971 73.704714 BFGS: 215 16:12:47 -770.233202 74.101868 BFGS: 216 16:12:47 -774.401486 74.348564 BFGS: 217 16:12:48 -778.621293 74.420395 BFGS: 218 16:12:48 -782.974268 74.247031 BFGS: 219 16:12:48 -787.580918 73.746742 BFGS: 220 16:12:48 -792.623377 72.725766 BFGS: 221 16:12:49 -798.406390 70.773031 BFGS: 222 16:12:49 -804.535407 67.553592 BFGS: 223 16:12:49 -810.249192 63.318654 BFGS: 224 16:12:49 -815.643143 58.122186 BFGS: 225 16:12:49 -820.576293 52.698770 BFGS: 226 16:12:50 -824.884828 52.419321 BFGS: 227 16:12:50 -828.612803 48.672453 BFGS: 228 16:12:50 -831.525183 51.525288 BFGS: 229 16:12:50 -834.233909 46.735514 BFGS: 230 16:12:51 -836.341729 45.248179 BFGS: 231 16:12:51 -838.143076 42.949351 BFGS: 232 16:12:51 -839.675472 42.170294 BFGS: 233 16:12:51 -841.104453 40.930439 BFGS: 234 16:12:52 -842.460715 40.584658 BFGS: 235 16:12:52 -843.794142 39.885715 BFGS: 236 16:12:52 -845.102507 39.634204 BFGS: 237 16:12:52 -846.401324 39.637548 BFGS: 238 16:12:52 -847.688603 40.108390 BFGS: 239 16:12:52 -848.967159 40.620911 BFGS: 240 16:12:53 -850.237392 41.058833 BFGS: 241 16:12:53 -851.499121 41.526014 BFGS: 242 16:12:53 -852.753517 41.944175 BFGS: 243 16:12:53 -854.000486 42.397314 BFGS: 244 16:12:53 -855.241735 42.805537 BFGS: 245 16:12:53 -856.477968 43.266319 BFGS: 246 16:12:53 -857.713144 43.681772 BFGS: 247 16:12:53 -858.947600 44.162192 BFGS: 248 16:12:53 -860.186940 44.583473 BFGS: 249 16:12:53 -861.432429 45.093953 BFGS: 250 16:12:53 -862.692466 45.556060 BFGS: 251 16:12:53 -863.972463 46.106445 BFGS: 252 16:12:54 -865.289022 46.589152 BFGS: 253 16:12:54 -866.636645 47.224920 BFGS: 254 16:12:54 -867.975362 47.684666 BFGS: 255 16:12:54 -869.344180 48.188261 BFGS: 256 16:12:55 -870.796460 48.435796 BFGS: 257 16:12:55 -872.323189 48.781615 BFGS: 258 16:12:55 -873.918702 48.853846 BFGS: 259 16:12:55 -875.575606 49.056685 BFGS: 260 16:12:55 -877.297011 48.988902 BFGS: 261 16:12:56 -879.060430 49.072772 BFGS: 262 16:12:56 -880.894727 48.859986 BFGS: 263 16:12:56 -882.776224 48.907758 BFGS: 264 16:12:57 -884.764224 48.504492 BFGS: 265 16:12:57 -886.799483 48.587129 BFGS: 266 16:12:57 -888.996460 47.924089 BFGS: 267 16:12:57 -891.245811 48.054567 BFGS: 268 16:12:58 -893.576462 47.254685 BFGS: 269 16:12:58 -895.923794 47.138871 BFGS: 270 16:12:58 -898.227270 46.523018 BFGS: 271 16:12:58 -900.376192 46.124333 BFGS: 272 16:12:58 -902.477544 45.616492 BFGS: 273 16:12:58 -904.522411 45.077548 BFGS: 274 16:12:58 -906.527762 44.550062 BFGS: 275 16:12:59 -908.523384 43.952186 BFGS: 276 16:12:59 -910.489042 43.355130 BFGS: 277 16:12:59 -912.403347 42.754067 BFGS: 278 16:12:59 -914.241914 42.155005 BFGS: 279 16:12:59 -916.030912 41.571552 BFGS: 280 16:12:59 -917.762948 40.970216 BFGS: 281 16:13:00 -919.453777 40.417925 BFGS: 282 16:13:00 -921.105008 39.826742 BFGS: 283 16:13:00 -922.725989 39.289237 BFGS: 284 16:13:00 -924.318886 38.737892 BFGS: 285 16:13:01 -925.895983 38.229468 BFGS: 286 16:13:01 -927.462654 37.715273 BFGS: 287 16:13:01 -929.019317 37.259147 BFGS: 288 16:13:01 -930.575721 36.806572 BFGS: 289 16:13:02 -932.130232 36.395250 BFGS: 290 16:13:02 -933.686222 36.014010 BFGS: 291 16:13:02 -935.243879 35.671236 BFGS: 292 16:13:02 -936.806401 35.353936 BFGS: 293 16:13:02 -938.369801 35.072974 BFGS: 294 16:13:02 -939.937887 34.813024 BFGS: 295 16:13:02 -941.505492 34.585888 BFGS: 296 16:13:02 -943.076552 34.370746 BFGS: 297 16:13:02 -944.646426 34.181534 BFGS: 298 16:13:03 -946.216637 33.998281 BFGS: 299 16:13:03 -947.782803 33.840365 BFGS: 300 16:13:03 -949.347638 33.677636 BFGS: 301 16:13:03 -950.906003 33.529418 BFGS: 302 16:13:03 -952.463987 33.365525 BFGS: 303 16:13:03 -954.011325 33.216645 BFGS: 304 16:13:04 -955.557302 33.040879 BFGS: 305 16:13:04 -957.088448 33.363882 BFGS: 306 16:13:04 -958.618869 33.806319 BFGS: 307 16:13:05 -960.128336 34.184402 BFGS: 308 16:13:05 -961.638376 34.575487 BFGS: 309 16:13:05 -963.118352 34.875739 BFGS: 310 16:13:05 -964.603638 35.205073 BFGS: 311 16:13:05 -966.048892 35.412600 BFGS: 312 16:13:05 -967.496607 35.659191 BFGS: 313 16:13:06 -968.898386 35.774922 BFGS: 314 16:13:06 -970.301148 35.914901 BFGS: 315 16:13:06 -971.659565 35.947495 BFGS: 316 16:13:06 -973.016383 35.994972 BFGS: 317 16:13:06 -974.341094 35.972968 BFGS: 318 16:13:06 -975.668212 35.972783 BFGS: 319 16:13:07 -976.977340 35.941180 BFGS: 320 16:13:07 -978.288878 35.935518 BFGS: 321 16:13:07 -979.582335 35.911976 BFGS: 322 16:13:07 -980.881226 35.914890 BFGS: 323 16:13:08 -982.167540 35.912912 BFGS: 324 16:13:08 -983.455356 35.933351 BFGS: 325 16:13:08 -984.726955 35.946824 BFGS: 326 16:13:08 -985.994753 35.972823 BFGS: 327 16:13:08 -987.248649 35.991034 BFGS: 328 16:13:09 -988.497748 36.022324 BFGS: 329 16:13:09 -989.730586 36.043643 BFGS: 330 16:13:09 -990.951733 36.073405 BFGS: 331 16:13:09 -992.154076 36.085472 BFGS: 332 16:13:09 -993.344816 36.111300 BFGS: 333 16:13:10 -994.512007 36.121140 BFGS: 334 16:13:10 -995.653706 36.133586 BFGS: 335 16:13:10 -996.769262 36.127444 BFGS: 336 16:13:10 -997.910496 36.133780 BFGS: 337 16:13:10 -999.025377 36.144219 BFGS: 338 16:13:11 -1000.116915 36.162567 BFGS: 339 16:13:11 -1001.179092 36.169560 BFGS: 340 16:13:11 -1002.248432 36.194213 BFGS: 341 16:13:11 -1003.353889 36.209794 BFGS: 342 16:13:11 -1004.457157 36.230585 BFGS: 343 16:13:11 -1005.566304 36.243876 BFGS: 344 16:13:12 -1006.674589 36.256935 BFGS: 345 16:13:12 -1007.788992 36.260788 BFGS: 346 16:13:12 -1008.911714 36.254312 BFGS: 347 16:13:12 -1010.041484 36.238502 BFGS: 348 16:13:12 -1011.182479 36.204552 BFGS: 349 16:13:13 -1012.330911 36.158919 BFGS: 350 16:13:13 -1013.490723 36.100862 BFGS: 351 16:13:13 -1014.659377 36.027499 BFGS: 352 16:13:13 -1015.839029 35.939530 BFGS: 353 16:13:14 -1017.028532 35.842517 BFGS: 354 16:13:14 -1018.230873 35.733138 BFGS: 355 16:13:14 -1019.449463 35.616939 BFGS: 356 16:13:14 -1020.686659 35.505914 BFGS: 357 16:13:14 -1021.947458 35.398524 BFGS: 358 16:13:15 -1023.236123 35.313358 BFGS: 359 16:13:15 -1024.553833 35.245983 BFGS: 360 16:13:15 -1025.897207 35.232758 BFGS: 361 16:13:15 -1027.259654 35.265321 BFGS: 362 16:13:15 -1028.630290 35.343638 BFGS: 363 16:13:16 -1030.001515 35.442448 BFGS: 364 16:13:16 -1031.372733 35.535826 BFGS: 365 16:13:16 -1032.744397 35.634540 BFGS: 366 16:13:16 -1034.122279 35.706278 BFGS: 367 16:13:17 -1035.505487 35.756704 BFGS: 368 16:13:17 -1036.859062 35.847776 BFGS: 369 16:13:17 -1038.256324 35.849131 BFGS: 370 16:13:17 -1039.639432 35.881141 BFGS: 371 16:13:17 -1041.041267 35.831980 BFGS: 372 16:13:17 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16:14:57 -1583.784481 97.535569 BFGS: 777 16:14:57 -1586.712081 97.651567 BFGS: 778 16:14:57 -1589.653235 97.762958 BFGS: 779 16:14:57 -1592.548343 97.698986 BFGS: 780 16:14:58 -1595.374615 97.626853 BFGS: 781 16:14:58 -1598.163375 97.433645 BFGS: 782 16:14:58 -1600.909529 97.246921 BFGS: 783 16:14:58 -1603.633484 96.973937 BFGS: 784 16:14:58 -1606.333831 96.711206 BFGS: 785 16:14:58 -1609.028165 96.415263 BFGS: 786 16:14:58 -1611.722101 96.144971 BFGS: 787 16:14:58 -1614.451186 95.798931 BFGS: 788 16:14:59 -1617.205386 95.520937 BFGS: 789 16:14:59 -1620.033815 94.963288 BFGS: 790 16:14:59 -1622.844082 94.147423 BFGS: 791 16:14:59 -1625.728855 93.774503 BFGS: 792 16:14:59 -1628.693749 93.424530 BFGS: 793 16:14:59 -1631.732109 93.060225 BFGS: 794 16:14:59 -1634.839304 92.651154 BFGS: 795 16:15:00 -1637.997085 92.205584 BFGS: 796 16:15:00 -1641.184349 91.694581 BFGS: 797 16:15:00 -1644.367056 91.336208 BFGS: 798 16:15:00 -1647.512084 91.071208 BFGS: 799 16:15:00 -1650.581416 90.890856 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16:15:38 -1987.318504 29.370119 BFGS: 967 16:15:38 -1988.021310 29.445386 BFGS: 968 16:15:38 -1988.774919 29.587998 BFGS: 969 16:15:38 -1989.561648 29.723621 BFGS: 970 16:15:39 -1990.382944 29.895745 BFGS: 971 16:15:39 -1991.220290 30.035713 BFGS: 972 16:15:39 -1992.073928 30.186723 BFGS: 973 16:15:39 -1992.928731 30.305645 BFGS: 974 16:15:39 -1993.788832 30.429366 BFGS: 975 16:15:40 -1994.642495 30.530760 BFGS: 976 16:15:40 -1995.497418 30.643367 BFGS: 977 16:15:40 -1996.342453 31.385578 BFGS: 978 16:15:40 -1997.183407 32.132573 BFGS: 979 16:15:41 -1998.017454 32.911822 BFGS: 980 16:15:41 -1998.844216 33.661432 BFGS: 981 16:15:41 -1999.661896 34.435901 BFGS: 982 16:15:41 -2000.473080 35.195488 BFGS: 983 16:15:41 -2001.272464 35.977956 BFGS: 984 16:15:42 -2002.061294 36.737892 BFGS: 985 16:15:42 -2002.834933 37.511038 BFGS: 986 16:15:42 -2003.593271 38.267973 BFGS: 987 16:15:42 -2004.329071 39.031012 BFGS: 988 16:15:43 -2005.042661 39.771697 BFGS: 989 16:15:43 -2005.728301 40.496024 BFGS: 990 16:15:43 -2006.389927 41.186851 BFGS: 991 16:15:43 -2007.024902 41.861813 BFGS: 992 16:15:43 -2007.637621 42.495748 BFGS: 993 16:15:44 -2008.228929 43.109145 BFGS: 994 16:15:44 -2008.805847 43.679070 BFGS: 995 16:15:44 -2009.369173 44.232546 BFGS: 996 16:15:44 -2009.927018 44.740902 BFGS: 997 16:15:45 -2010.478201 45.243486 BFGS: 998 16:15:45 -2011.031536 45.701587 BFGS: 999 16:15:45 -2011.581134 46.161975 BFGS: 1000 16:15:45 -2012.138042 46.568615 BFGS: 1001 16:15:45 -2012.696676 46.992507 BFGS: 1002 16:15:46 -2013.269196 47.363528 BFGS: 1003 16:15:46 -2013.846146 47.750651 BFGS: 1004 16:15:46 -2014.437912 48.093096 BFGS: 1005 16:15:46 -2015.039772 48.458153 BFGS: 1006 16:15:46 -2015.663136 48.772114 BFGS: 1007 16:15:47 -2016.300296 49.106921 BFGS: 1008 16:15:47 -2016.964086 49.402047 BFGS: 1009 16:15:47 -2017.644637 49.705412 BFGS: 1010 16:15:47 -2018.357548 49.970481 BFGS: 1011 16:15:48 -2019.094938 50.241502 BFGS: 1012 16:15:48 -2019.870089 50.472725 BFGS: 1013 16:15:48 -2020.676685 50.706093 BFGS: 1014 16:15:48 -2021.527437 50.900024 BFGS: 1015 16:15:48 -2022.416533 51.090911 BFGS: 1016 16:15:49 -2023.358152 51.244152 BFGS: 1017 16:15:49 -2024.341445 51.391300 BFGS: 1018 16:15:49 -2025.386221 51.505509 BFGS: 1019 16:15:49 -2026.479724 51.609440 BFGS: 1020 16:15:49 -2027.645957 51.679046 BFGS: 1021 16:15:50 -2028.870845 51.746598 BFGS: 1022 16:15:50 -2030.171053 51.786729 BFGS: 1023 16:15:50 -2031.544317 51.829630 BFGS: 1024 16:15:50 -2033.006394 51.862487 BFGS: 1025 16:15:50 -2034.552827 51.913285 BFGS: 1026 16:15:51 -2036.198869 51.982419 BFGS: 1027 16:15:51 -2037.933527 52.159817 BFGS: 1028 16:15:51 -2039.781513 53.276433 BFGS: 1029 16:15:51 -2041.729193 54.401272 BFGS: 1030 16:15:51 -2043.794378 55.519890 BFGS: 1031 16:15:52 -2045.964103 56.600526 BFGS: 1032 16:15:52 -2048.250102 57.610109 BFGS: 1033 16:15:52 -2050.657147 58.516381 BFGS: 1034 16:15:52 -2053.198037 59.260882 BFGS: 1035 16:15:53 -2055.869294 59.803642 BFGS: 1036 16:15:53 -2058.670234 60.092919 BFGS: 1037 16:15:53 -2061.547888 60.477493 BFGS: 1038 16:15:53 -2064.406642 62.131349 BFGS: 1039 16:15:53 -2067.208543 63.466315 BFGS: 1040 16:15:54 -2069.984013 64.379084 BFGS: 1041 16:15:54 -2072.774400 64.858379 BFGS: 1042 16:15:54 -2075.600074 64.939535 BFGS: 1043 16:15:54 -2078.473657 64.673708 BFGS: 1044 16:15:54 -2081.369899 64.111971 BFGS: 1045 16:15:55 -2084.266062 63.309525 BFGS: 1046 16:15:55 -2087.166737 62.296233 BFGS: 1047 16:15:55 -2090.021694 61.136150 BFGS: 1048 16:15:55 -2092.821306 59.857517 BFGS: 1049 16:15:56 -2095.566438 58.500023 BFGS: 1050 16:15:56 -2098.240656 57.097940 BFGS: 1051 16:15:56 -2100.847758 55.670848 BFGS: 1052 16:15:56 -2103.382782 54.256156 BFGS: 1053 16:15:57 -2105.841824 52.879275 BFGS: 1054 16:15:57 -2108.228132 51.576084 BFGS: 1055 16:15:57 -2110.516570 50.417354 BFGS: 1056 16:15:57 -2112.717493 49.417102 BFGS: 1057 16:15:57 -2114.820745 48.633626 BFGS: 1058 16:15:58 -2116.839780 48.088008 BFGS: 1059 16:15:58 -2118.783755 47.794930 BFGS: 1060 16:15:58 -2120.659885 50.399441 BFGS: 1061 16:15:58 -2122.482497 53.728873 BFGS: 1062 16:15:59 -2124.261133 56.810455 BFGS: 1063 16:15:59 -2126.008441 59.615534 BFGS: 1064 16:15:59 -2127.739861 62.118304 BFGS: 1065 16:15:59 -2129.456976 64.350508 BFGS: 1066 16:15:59 -2131.169160 66.289009 BFGS: 1067 16:16:00 -2132.883591 67.974061 BFGS: 1068 16:16:00 -2134.610457 69.386434 BFGS: 1069 16:16:00 -2136.374592 70.564182 BFGS: 1070 16:16:00 -2138.198733 71.458704 BFGS: 1071 16:16:00 -2140.133694 72.109899 BFGS: 1072 16:16:01 -2142.204822 72.390737 BFGS: 1073 16:16:01 -2144.506710 72.326232 BFGS: 1074 16:16:01 -2147.004492 71.734325 BFGS: 1075 16:16:01 -2149.907222 70.841642 BFGS: 1076 16:16:01 -2152.997870 69.450578 BFGS: 1077 16:16:02 -2157.110862 68.478781 BFGS: 1078 16:16:02 -2160.378572 66.697191 BFGS: 1079 16:16:02 -2164.455657 67.282089 BFGS: 1080 16:16:02 -2167.742081 65.314613 BFGS: 1081 16:16:02 -2173.039725 65.355787 BFGS: 1082 16:16:03 -2177.207219 64.139366 BFGS: 1083 16:16:03 -2181.496581 63.560444 BFGS: 1084 16:16:03 -2185.605970 62.475079 BFGS: 1085 16:16:03 -2189.347078 62.136532 BFGS: 1086 16:16:04 -2192.951857 62.344531 BFGS: 1087 16:16:04 -2196.341413 62.286966 BFGS: 1088 16:16:04 -2199.599297 62.143241 BFGS: 1089 16:16:04 -2202.731371 61.823187 BFGS: 1090 16:16:05 -2205.764685 61.408327 BFGS: 1091 16:16:05 -2208.707606 60.860050 BFGS: 1092 16:16:05 -2211.560306 60.210114 BFGS: 1093 16:16:05 -2214.323462 59.453095 BFGS: 1094 16:16:06 -2217.000255 58.605694 BFGS: 1095 16:16:06 -2219.581635 57.665640 BFGS: 1096 16:16:06 -2222.062313 56.648386 BFGS: 1097 16:16:06 -2224.438059 55.529206 BFGS: 1098 16:16:06 -2226.707670 54.339225 BFGS: 1099 16:16:07 -2228.881023 53.055314 BFGS: 1100 16:16:07 -2230.999116 51.618604 BFGS: 1101 16:16:07 -2233.187545 49.851607 BFGS: 1102 16:16:08 -2235.333070 47.796835 BFGS: 1103 16:16:08 -2237.372590 45.549431 BFGS: 1104 16:16:08 -2239.115452 44.186530 BFGS: 1105 16:16:08 -2240.673555 43.092840 BFGS: 1106 16:16:09 -2242.101646 42.629317 BFGS: 1107 16:16:09 -2243.440056 42.390055 BFGS: 1108 16:16:09 -2244.675779 42.519703 BFGS: 1109 16:16:09 -2245.826444 42.566397 BFGS: 1110 16:16:09 -2246.853892 42.346419 BFGS: 1111 16:16:10 -2247.477627 41.219102 BFGS: 1112 16:16:10 -2248.359260 45.982140 BFGS: 1113 16:16:10 -2248.801225 48.083248 BFGS: 1114 16:16:10 -2249.175645 48.790016 BFGS: 1115 16:16:11 -2249.543266 49.609483 BFGS: 1116 16:16:11 -2250.016591 48.763075 BFGS: 1117 16:16:11 -2250.423241 48.739396 BFGS: 1118 16:16:11 -2250.890362 47.343212 BFGS: 1119 16:16:11 -2251.355402 46.087777 BFGS: 1120 16:16:12 -2251.760682 43.828773 BFGS: 1121 16:16:12 -2252.086557 43.057855 BFGS: 1122 16:16:12 -2252.359323 42.258875 BFGS: 1123 16:16:12 -2252.544564 43.013693 BFGS: 1124 16:16:13 -2252.705331 43.614878 BFGS: 1125 16:16:13 -2252.962387 44.734397 BFGS: 1126 16:16:13 -2253.339871 45.688822 BFGS: 1127 16:16:13 -2253.872114 46.510521 BFGS: 1128 16:16:13 -2254.476087 46.636992 BFGS: 1129 16:16:14 -2255.026097 46.057600 BFGS: 1130 16:16:14 -2255.503318 46.364798 BFGS: 1131 16:16:14 -2255.722017 46.392984 BFGS: 1132 16:16:14 -2255.892079 44.224376 BFGS: 1133 16:16:14 -2255.985118 43.272623 BFGS: 1134 16:16:15 -2256.057015 42.058121 BFGS: 1135 16:16:15 -2256.134092 41.877938 BFGS: 1136 16:16:15 -2256.245518 41.985866 BFGS: 1137 16:16:15 -2256.352206 43.290527 BFGS: 1138 16:16:16 -2256.472912 45.316777 BFGS: 1139 16:16:16 -2256.530552 46.177577 BFGS: 1140 16:16:16 -2256.623442 46.647275 BFGS: 1141 16:16:16 -2256.683442 46.471025 BFGS: 1142 16:16:16 -2256.816456 45.605154 BFGS: 1143 16:16:16 -2256.908314 44.811400 BFGS: 1144 16:16:17 -2257.034951 43.798573 BFGS: 1145 16:16:17 -2257.186765 42.867183 BFGS: 1146 16:16:17 -2257.458715 41.719700 BFGS: 1147 16:16:17 -2257.903952 40.483289 BFGS: 1148 16:16:18 -2258.540739 39.523242 BFGS: 1149 16:16:18 -2259.176159 39.765450 BFGS: 1150 16:16:18 -2259.625240 42.546712 BFGS: 1151 16:16:18 -2259.909610 44.533619 BFGS: 1152 16:16:19 -2260.163355 45.485181 BFGS: 1153 16:16:19 -2260.523110 45.548108 BFGS: 1154 16:16:19 -2261.003743 44.271173 BFGS: 1155 16:16:19 -2261.578815 41.685966 BFGS: 1156 16:16:19 -2262.188940 38.673851 BFGS: 1157 16:16:20 -2262.858237 35.887883 BFGS: 1158 16:16:20 -2263.605305 33.777116 BFGS: 1159 16:16:20 -2264.325007 32.711771 BFGS: 1160 16:16:20 -2264.788141 32.893237 BFGS: 1161 16:16:21 -2265.022344 33.398224 BFGS: 1162 16:16:21 -2265.155664 33.611453 BFGS: 1163 16:16:21 -2265.271334 33.417641 BFGS: 1164 16:16:21 -2265.447800 32.811686 BFGS: 1165 16:16:21 -2265.764640 31.538834 BFGS: 1166 16:16:22 -2266.291784 29.454876 BFGS: 1167 16:16:22 -2266.851992 28.287808 BFGS: 1168 16:16:22 -2267.170362 28.513013 BFGS: 1169 16:16:22 -2267.270181 28.103649 BFGS: 1170 16:16:23 -2267.322870 27.720129 BFGS: 1171 16:16:23 -2267.428861 27.321077 BFGS: 1172 16:16:23 -2267.672329 27.491514 BFGS: 1173 16:16:23 -2268.292087 27.333554 BFGS: 1174 16:16:23 -2269.659909 26.097785 BFGS: 1175 16:16:24 -2271.979471 22.767629 BFGS: 1176 16:16:24 -2274.482937 17.748817 BFGS: 1177 16:16:24 -2276.620616 10.288644 BFGS: 1178 16:16:24 -2277.032842 9.448052 BFGS: 1179 16:16:25 -2277.113917 9.574895 BFGS: 1180 16:16:25 -2277.128448 9.788328 BFGS: 1181 16:16:25 -2277.137974 10.100727 BFGS: 1182 16:16:25 -2277.143858 10.089557 BFGS: 1183 16:16:25 -2277.176771 10.148797 BFGS: 1184 16:16:26 -2277.227403 10.095428 BFGS: 1185 16:16:26 -2277.387871 9.749123 BFGS: 1186 16:16:26 -2277.617798 9.157574 BFGS: 1187 16:16:26 -2277.887804 8.100253 BFGS: 1188 16:16:26 -2278.016850 7.628600 BFGS: 1189 16:16:27 -2278.049072 7.458577 BFGS: 1190 16:16:27 -2278.060227 7.503810 BFGS: 1191 16:16:27 -2278.080443 7.469370 BFGS: 1192 16:16:27 -2278.126323 7.408603 BFGS: 1193 16:16:28 -2278.238933 7.000714 BFGS: 1194 16:16:28 -2278.488119 6.601682 BFGS: 1195 16:16:28 -2278.946709 5.984677 BFGS: 1196 16:16:28 -2279.517112 6.558219 BFGS: 1197 16:16:28 -2279.834197 4.499561 BFGS: 1198 16:16:29 -2279.895596 4.311054 BFGS: 1199 16:16:29 -2279.901064 4.319952 BFGS: 1200 16:16:29 -2279.903609 4.306547 BFGS: 1201 16:16:29 -2279.905256 4.277391 BFGS: 1202 16:16:30 -2279.906347 4.255517 BFGS: 1203 16:16:30 -2279.907744 4.222896 BFGS: 1204 16:16:30 -2279.910157 4.190643 BFGS: 1205 16:16:30 -2279.916557 4.189244 BFGS: 1206 16:16:31 -2279.931624 4.349882 BFGS: 1207 16:16:31 -2279.966577 4.644604 BFGS: 1208 16:16:31 -2280.032962 5.067289 BFGS: 1209 16:16:31 -2280.121002 5.383750 BFGS: 1210 16:16:31 -2280.179636 5.317290 BFGS: 1211 16:16:32 -2280.191027 5.135169 BFGS: 1212 16:16:32 -2280.192012 5.074065 BFGS: 1213 16:16:32 -2280.192199 5.065243 BFGS: 1214 16:16:32 -2280.192613 5.056680 BFGS: 1215 16:16:33 -2280.193023 5.056118 BFGS: 1216 16:16:33 -2280.194321 5.063119 BFGS: 1217 16:16:33 -2280.197282 5.082086 BFGS: 1218 16:16:33 -2280.205142 5.120837 BFGS: 1219 16:16:33 -2280.224798 5.187851 BFGS: 1220 16:16:34 -2280.273082 5.263672 BFGS: 1221 16:16:34 -2280.384379 5.236254 BFGS: 1222 16:16:34 -2280.586554 4.658916 BFGS: 1223 16:16:34 -2280.813272 2.992010 BFGS: 1224 16:16:35 -2280.928907 1.291176 BFGS: 1225 16:16:35 -2280.952399 0.722355 BFGS: 1226 16:16:35 -2280.953846 0.727749 BFGS: 1227 16:16:35 -2280.953964 0.742555 BFGS: 1228 16:16:35 -2280.954017 0.735986 BFGS: 1229 16:16:36 -2280.954044 0.728624 BFGS: 1230 16:16:36 -2280.954047 0.728788 BFGS: 1231 16:16:36 -2280.954060 0.730296 BFGS: 1232 16:16:36 -2280.954075 0.732042 BFGS: 1233 16:16:36 -2280.954130 0.735919 BFGS: 1234 16:16:37 -2280.954259 0.741358 BFGS: 1235 16:16:37 -2280.954609 0.749387 BFGS: 1236 16:16:37 -2280.955484 0.758361 BFGS: 1237 16:16:37 -2280.957651 0.760567 BFGS: 1238 16:16:37 -2280.962417 0.754081 BFGS: 1239 16:16:38 -2280.970279 0.696752 BFGS: 1240 16:16:38 -2280.979304 0.479259 BFGS: 1241 16:16:38 -2280.983361 0.303891 BFGS: 1242 16:16:38 -2280.984069 0.290648 BFGS: 1243 16:16:38 -2280.984111 0.292698 BFGS: 1244 16:16:39 -2280.984121 0.292965 BFGS: 1245 16:16:39 -2280.984135 0.292251 BFGS: 1246 16:16:39 -2280.984146 0.291540 BFGS: 1247 16:16:39 -2280.984195 0.288617 BFGS: 1248 16:16:39 -2280.984297 0.282000 BFGS: 1249 16:16:40 -2280.984560 0.263201 BFGS: 1250 16:16:40 -2280.985093 0.220286 BFGS: 1251 16:16:40 -2280.985922 0.208439 BFGS: 1252 16:16:40 -2280.986621 0.239459 BFGS: 1253 16:16:41 -2280.986863 0.248749 BFGS: 1254 16:16:41 -2280.986890 0.246634 BFGS: 1255 16:16:41 -2280.986892 0.245529 BFGS: 1256 16:16:41 -2280.986892 0.245303 BFGS: 1257 16:16:41 -2280.986893 0.245198 BFGS: 1258 16:16:42 -2280.986893 0.245306 BFGS: 1259 16:16:42 -2280.986895 0.245833 BFGS: 1260 16:16:42 -2280.986898 0.246578 BFGS: 1261 16:16:43 -2280.986909 0.247909 BFGS: 1262 16:16:43 -2280.986934 0.249770 BFGS: 1263 16:16:43 -2280.987002 0.251936 BFGS: 1264 16:16:43 -2280.987172 0.252848 BFGS: 1265 16:16:44 -2280.987589 0.247459 BFGS: 1266 16:16:44 -2280.988497 0.252111 BFGS: 1267 16:16:44 -2280.990055 0.234265 BFGS: 1268 16:16:44 -2280.991591 0.163898 BFGS: 1269 16:16:45 -2280.992289 0.052775 BFGS: 1270 16:16:45 -2280.992403 0.010325 BFGS: 1271 16:16:45 -2280.992412 0.005378 BFGS: 1272 16:16:45 -2280.992412 0.000603 BFGS: 1273 16:16:46 -2280.992412 0.000211 BFGS: 1274 16:16:46 -2280.992412 0.000062 BFGS: 1275 16:16:46 -2280.992412 0.000009 BFGS: 1276 16:16:46 -2280.992412 0.000003 BFGS: 1277 16:16:47 -2280.992412 0.000001 BFGS: 1278 16:16:47 -2280.992412 0.000000 BFGS: 1279 16:16:47 -2280.992412 0.000000 BFGS: 1280 16:16:47 -2280.992412 0.000000 BFGS: 1281 16:16:48 -2280.992412 0.000000 BFGS: 1282 16:16:48 -2280.992412 0.000000 Minimization converged after 1282 steps. Maximum force component: 1.3318733969137431e-08 eV/Angstrom Maximum stress component: 1.393477712869704e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'N', 'N', 'N', 'N'] basis = [[0.26684982 0.58468646 0.06365033] [0.73315018 0.08468646 0.43634967] [0.73315018 0.41531354 0.93634967] [0.26684982 0.91531354 0.56365033] [0.26684982 0.91531354 0.06365033] [0.73315018 0.41531354 0.43634967] [0.73315018 0.08468646 0.93634967] [0.26684982 0.58468646 0.56365033] [0.7295133 0.90310082 0.31719303] [0.2704867 0.40310082 0.18280697] [0.2704867 0.09689918 0.68280697] [0.7295133 0.59689918 0.81719303] [0.2704867 0.09689918 0.18280697] [0.7295133 0.59689918 0.31719303] [0.7295133 0.90310082 0.81719303] [0.2704867 0.40310082 0.68280697] [0.30837319 0.75 0.42175569] [0.69162681 0.25 0.07824431] [0.69162681 0.25 0.57824431] [0.30837319 0.75 0.92175569] [0.49428545 0.75 0.33058509] [0.50571455 0.25 0.16941491] [0.50571455 0.25 0.66941491] [0.49428545 0.75 0.83058509] [0.76285055 0.75 0.18878839] [0.23714945 0.25 0.31121161] [0.23714945 0.25 0.81121161] [0.76285055 0.75 0.68878839] [0.23559848 0.57243728 0.30990625] [0.76440152 0.07243728 0.19009375] [0.76440152 0.42756272 0.69009375] [0.23559848 0.92756272 0.80990625] [0.80025051 0.75 0.94702677] [0.19974949 0.25 0.55297323] [0.19974949 0.25 0.05297323] [0.80025051 0.75 0.44702677] [0.23559848 0.92756272 0.30990625] [0.76440152 0.42756272 0.19009375] [0.76440152 0.07243728 0.69009375] [0.23559848 0.57243728 0.80990625]] cellpar = Cell([[2.007990928298009, -4.974030566606035e-17, -0.3215885001020051], [4.548729394265627e-17, 4.321065453639076, -1.8688225428082612e-17], [1.1498167029479027, 1.8808014586112556e-17, 5.612469065108622]]) forces = [[ 7.55536365e-09 -3.88977425e-09 1.18794394e-08] [-7.55536365e-09 -3.88977425e-09 -1.18794394e-08] [-7.55536365e-09 3.88977425e-09 -1.18794394e-08] [ 7.55536365e-09 3.88977425e-09 1.18794394e-08] [-1.24303953e-08 -1.33187340e-08 5.99134071e-09] [ 1.24303953e-08 -1.33187340e-08 -5.99134071e-09] [ 1.24303953e-08 1.33187340e-08 -5.99134071e-09] [-1.24303953e-08 1.33187340e-08 5.99134071e-09] [-4.64422396e-09 3.52227609e-09 3.53215271e-10] [ 4.64422396e-09 3.52227609e-09 -3.53215271e-10] [ 4.64422396e-09 -3.52227609e-09 -3.53215271e-10] [-4.64422396e-09 -3.52227609e-09 3.53215271e-10] [-3.02734317e-09 -2.18053674e-10 -1.30426800e-09] [ 3.02734317e-09 -2.18053674e-10 1.30426800e-09] [ 3.02734317e-09 2.18053674e-10 1.30426800e-09] [-3.02734317e-09 2.18053674e-10 -1.30426800e-09] [ 2.52523494e-09 3.00558362e-09 -6.48074575e-10] [-2.52523494e-09 3.00558362e-09 6.48074575e-10] [-2.52523494e-09 -3.00558362e-09 6.48074575e-10] [ 2.52523494e-09 -3.00558362e-09 -6.48074575e-10] [-2.27913011e-09 -6.88710227e-09 4.49243344e-09] [ 2.27913011e-09 -6.88710227e-09 -4.49243344e-09] [ 2.27913011e-09 6.88710227e-09 -4.49243344e-09] [-2.27913011e-09 6.88710227e-09 4.49243344e-09] [-3.82460109e-09 8.45756044e-10 -1.59003233e-09] [ 3.82460109e-09 8.45756044e-10 1.59003233e-09] [ 3.82460109e-09 -8.45756044e-10 1.59003233e-09] [-3.82460109e-09 -8.45756044e-10 -1.59003233e-09] [ 7.15233474e-09 4.72494323e-09 -5.05550155e-09] [-7.15233474e-09 4.72494323e-09 5.05550155e-09] [-7.15233474e-09 -4.72494323e-09 5.05550155e-09] [ 7.15233474e-09 -4.72494323e-09 -5.05550155e-09] [ 5.22107943e-10 9.83708584e-09 -1.68910301e-09] [-5.22107943e-10 9.83708584e-09 1.68910301e-09] [-5.22107943e-10 -9.83708584e-09 1.68910301e-09] [ 5.22107943e-10 -9.83708584e-09 -1.68910301e-09] [ 1.28125640e-08 -7.96238387e-10 5.36783421e-09] [-1.28125640e-08 -7.96238387e-10 -5.36783421e-09] [-1.28125640e-08 7.96238387e-10 -5.36783421e-09] [ 1.28125640e-08 7.96238387e-10 5.36783421e-09]] stress = [ 6.24832933e-10 4.67214268e-10 -1.39347771e-09 -4.40486147e-27 9.24595893e-10 7.92296062e-27] energy per atom = -57.02481030998058 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C2_mP40_14_2e_4e_4e, while relaxed is AB2C2_mP20_11_f_2ef_2ef. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.