element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C2D_oC192_20_ab2c_12c_6c_ab2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9983', '1.0024822', '1.4757463', '0.43769216', '0.55293409', '0.93640557', '0.052926121', '0.67550648', '0.86768521', '0.82516119', '0.63212452', '0.67533738', '0.075087546', '0.17555725', '0.06065847', '0.17299177', '0.11918795', '0.99347024', '0.088270722', '0.56022009', '0.82405737', '0.92327126', '0.25316415', '0.18069406', '0.9894404', '0.68105148', '0.74648205', '0.73970455', '0.27384559', '0.021638157', '0.084747781', '0.52204531', '0.72699561', '0.83538981', '0.5047003', '0.80315372', '0.10040511', '0.80327978', '0.99520741', '0.85025734', '0.50072974', '0.67077152', '0.16563054', '0.67037281', '0.99850103', '0.91557593', '0.5073911', '0.11933206', '0.33823825', '0.7246374', '0.8236842', '0.75968049', '0.67608001', '0.72434936', '0.009551113', '0.71835697', '0.9648405', '0.86620436', '0.53507918', '0.71842835', '0.11621154', '0.55809727', '0.821128', '0.85855651', '0.17876236', '0.058128231', '0.10881464', '0.37717819', '0.040045655', '0.93522061', '0.45931341', '0.37703548', '0.18539849'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.43769216 0. 0. ] [0. 0.93640557 0.25 ] [0.67550648 0.86768521 0.82516119] [0.63212452 0.67533738 0.07508755] [0.17555725 0.06065847 0.17299177] [0.11918795 0.99347024 0.08827072] [0.56022009 0.82405737 0.92327126] [0.25316415 0.18069406 0.9894404 ] [0.68105148 0.74648205 0.73970455] [0.27384559 0.02163816 0.08474778] [0.52204531 0.72699561 0.83538981] [0.5047003 0.80315372 0.10040511] [0.80327978 0.99520741 0.85025734] [0.50072974 0.67077152 0.16563054] [0.67037281 0.99850103 0.91557593] [0.5073911 0.11933206 0.33823825] [0.7246374 0.8236842 0.75968049] [0.67608001 0.72434936 0.00955111] [0.71835697 0.9648405 0.86620436] [0.53507918 0.71842835 0.11621154] [0.55809727 0.821128 0.85855651] [0.17876236 0.05812823 0.10881464] [0.55293409 0. 0. ] [0. 0.05292612 0.25 ] [0.37717819 0.04004565 0.93522061] [0.45931341 0.37703548 0.18539849]] spacegroup = 20 cell = [[10.9983, 0, 0], [0, 11.0256, 0], [0, 0, 16.2307]] ========================================= Step Time Energy fmax BFGS: 0 18:44:53 -939.811399 197.083030 BFGS: 1 18:44:56 -1139.327848 60.167724 BFGS: 2 18:44:59 -1198.341476 62.708339 BFGS: 3 18:45:03 -1238.902086 55.219181 BFGS: 4 18:45:06 -1253.993024 52.086098 BFGS: 5 18:45:10 -1273.537933 39.739676 BFGS: 6 18:45:14 -1290.773405 28.257386 BFGS: 7 18:45:17 -1313.016929 26.475244 BFGS: 8 18:45:21 -1335.736051 27.112173 BFGS: 9 18:45:24 -1353.985483 28.037844 BFGS: 10 18:45:28 -1358.345626 39.540413 BFGS: 11 18:45:32 -1362.700113 18.605500 BFGS: 12 18:45:35 -1362.361428 18.458755 BFGS: 13 18:45:39 -1355.580428 33.161147 BFGS: 14 18:45:42 -1364.416954 20.159595 BFGS: 15 18:45:45 -1351.157804 74.515380 BFGS: 16 18:45:47 -1346.513444 40.362887 BFGS: 17 18:45:49 -1357.721535 32.614645 BFGS: 18 18:45:52 -1369.016917 28.094361 BFGS: 19 18:45:55 -1379.771148 13.867214 BFGS: 20 18:45:59 -1381.089731 22.470406 BFGS: 21 18:46:04 -1389.508153 19.646795 BFGS: 22 18:46:08 -1400.567028 22.923430 BFGS: 23 18:46:12 -1412.599623 25.313089 BFGS: 24 18:46:16 -1424.032431 28.154658 BFGS: 25 18:46:19 -1434.305297 28.954822 BFGS: 26 18:46:23 -1459.965486 20.734081 BFGS: 27 18:46:28 -1478.082867 17.618880 BFGS: 28 18:46:33 -1492.939795 14.420027 BFGS: 29 18:46:37 -1504.614532 17.330748 BFGS: 30 18:46:41 -1513.961316 14.192159 BFGS: 31 18:46:45 -1515.994559 41.068063 BFGS: 32 18:46:49 -1524.999486 37.403415 BFGS: 33 18:46:52 -1536.052192 23.826930 BFGS: 34 18:46:55 -1546.495300 18.284096 BFGS: 35 18:46:58 -1555.851977 17.353808 BFGS: 36 18:47:01 -1565.913847 17.312025 BFGS: 37 18:47:05 -1574.971206 15.739908 BFGS: 38 18:47:08 -1581.674560 14.143833 BFGS: 39 18:47:13 -1588.239377 15.612501 BFGS: 40 18:47:17 -1594.365184 17.418257 BFGS: 41 18:47:22 -1603.000713 15.487465 BFGS: 42 18:47:26 -1611.570847 14.226591 BFGS: 43 18:47:30 -1620.180603 13.305934 BFGS: 44 18:47:33 -1630.238726 12.849839 BFGS: 45 18:47:36 -1640.448709 19.010676 BFGS: 46 18:47:38 -1650.156966 33.258422 BFGS: 47 18:47:41 -1658.104469 39.857567 BFGS: 48 18:47:44 -1665.604046 47.507418 BFGS: 49 18:47:46 -1673.212625 50.308319 BFGS: 50 18:47:49 -1680.663844 50.558767 BFGS: 51 18:47:51 -1687.745372 47.809510 BFGS: 52 18:47:54 -1694.623894 44.001287 BFGS: 53 18:47:57 -1701.443786 39.675329 BFGS: 54 18:48:00 -1708.340073 35.521772 BFGS: 55 18:48:02 -1715.298619 31.723416 BFGS: 56 18:48:05 -1722.348787 28.111085 BFGS: 57 18:48:08 -1729.322000 25.564881 BFGS: 58 18:48:11 -1736.021916 22.753454 BFGS: 59 18:48:14 -1742.497406 22.305804 BFGS: 60 18:48:19 -1748.665350 21.832302 BFGS: 61 18:48:23 -1754.876156 21.308371 BFGS: 62 18:48:26 -1761.044276 20.770575 BFGS: 63 18:48:29 -1767.411301 20.250708 BFGS: 64 18:48:32 -1773.906449 19.641305 BFGS: 65 18:48:35 -1782.882404 20.715514 BFGS: 66 18:48:38 -1792.102873 22.728066 BFGS: 67 18:48:41 -1804.344952 21.070413 BFGS: 68 18:48:44 -1817.885013 18.762109 BFGS: 69 18:48:47 -1831.335414 19.297546 BFGS: 70 18:48:50 -1844.867680 18.636140 BFGS: 71 18:48:53 -1858.228580 18.761630 BFGS: 72 18:48:56 -1871.718968 18.464286 BFGS: 73 18:49:00 -1885.321190 18.361426 BFGS: 74 18:49:03 -1898.975363 19.334773 BFGS: 75 18:49:06 -1913.211590 20.652518 BFGS: 76 18:49:09 -1927.416243 21.444736 BFGS: 77 18:49:13 -1942.753059 26.117586 BFGS: 78 18:49:16 -1958.041663 33.035159 BFGS: 79 18:49:19 -1974.623534 37.929808 BFGS: 80 18:49:21 -1991.481981 44.772238 BFGS: 81 18:49:24 -2009.456822 44.213209 BFGS: 82 18:49:27 -2025.262927 44.721520 BFGS: 83 18:49:30 -2039.685270 40.113666 BFGS: 84 18:49:33 -2052.628031 37.221556 BFGS: 85 18:49:35 -2065.933273 33.341174 BFGS: 86 18:49:38 -2078.938135 30.278867 BFGS: 87 18:49:40 -2092.657144 28.611535 BFGS: 88 18:49:41 -2108.310523 36.764510 BFGS: 89 18:49:43 -2124.420524 42.658274 BFGS: 90 18:49:45 -2141.637143 49.705384 BFGS: 91 18:49:47 -2155.263169 55.465463 BFGS: 92 18:49:50 -2165.875294 61.438408 BFGS: 93 18:49:51 -2176.853649 61.058429 BFGS: 94 18:49:53 -2186.531634 62.359951 BFGS: 95 18:49:55 -2197.228664 62.169583 BFGS: 96 18:49:57 -2209.093613 61.025089 BFGS: 97 18:49:58 -2220.947905 60.579505 BFGS: 98 18:50:00 -2234.101336 60.224891 BFGS: 99 18:50:02 -2246.441556 59.393953 BFGS: 100 18:50:03 -2260.452970 58.479039 BFGS: 101 18:50:05 -2274.772306 61.414000 BFGS: 102 18:50:06 -2288.470542 63.959852 BFGS: 103 18:50:08 -2300.236299 65.309536 BFGS: 104 18:50:10 -2312.911361 63.446159 BFGS: 105 18:50:12 -2324.890271 63.708357 BFGS: 106 18:50:14 -2336.356492 63.773321 BFGS: 107 18:50:16 -2347.184622 63.341490 BFGS: 108 18:50:18 -2357.636919 63.842520 BFGS: 109 18:50:20 -2368.265580 61.641980 BFGS: 110 18:50:22 -2379.465438 62.074535 BFGS: 111 18:50:24 -2390.862133 58.128116 BFGS: 112 18:50:25 -2402.662804 56.211123 BFGS: 113 18:50:27 -2414.547991 53.728422 BFGS: 114 18:50:28 -2427.885402 49.894583 BFGS: 115 18:50:30 -2443.146684 48.417661 BFGS: 116 18:50:32 -2456.550669 49.393181 BFGS: 117 18:50:33 -2468.169352 51.542968 BFGS: 118 18:50:34 -2479.684865 51.437595 BFGS: 119 18:50:36 -2492.112694 52.356996 BFGS: 120 18:50:38 -2505.445446 51.522920 BFGS: 121 18:50:39 -2519.675630 49.669760 BFGS: 122 18:50:41 -2534.489672 49.050695 BFGS: 123 18:50:42 -2549.726341 47.158971 BFGS: 124 18:50:44 -2565.119271 45.037974 BFGS: 125 18:50:45 -2580.537793 44.038329 BFGS: 126 18:50:47 -2596.318970 50.012439 BFGS: 127 18:50:48 -2612.396530 54.744586 BFGS: 128 18:50:50 -2627.596986 61.242972 BFGS: 129 18:50:51 -2640.118142 60.592810 BFGS: 130 18:50:53 -2654.307333 67.742375 BFGS: 131 18:50:55 -2671.779937 69.628679 BFGS: 132 18:50:57 -2688.266061 72.440253 BFGS: 133 18:50:58 -2705.358688 74.658134 BFGS: 134 18:51:00 -2722.010785 74.648142 BFGS: 135 18:51:02 -2737.377426 74.320705 BFGS: 136 18:51:03 -2751.586011 69.152814 BFGS: 137 18:51:05 -2764.682007 68.273160 BFGS: 138 18:51:07 -2778.934470 54.002239 BFGS: 139 18:51:09 -2794.890800 55.147679 BFGS: 140 18:51:11 -2811.056214 46.550239 BFGS: 141 18:51:13 -2826.788326 42.570042 BFGS: 142 18:51:15 -2841.344527 41.231275 BFGS: 143 18:51:17 -2855.131858 38.520683 BFGS: 144 18:51:19 -2868.020424 38.346429 BFGS: 145 18:51:21 -2880.478245 38.226917 BFGS: 146 18:51:23 -2892.575629 37.792059 BFGS: 147 18:51:25 -2904.442737 37.778529 BFGS: 148 18:51:28 -2916.167872 37.608291 BFGS: 149 18:51:32 -2927.404124 37.361539 BFGS: 150 18:51:36 -2938.675970 37.662236 BFGS: 151 18:51:40 -2949.687556 37.022444 BFGS: 152 18:51:45 -2961.844871 36.774286 BFGS: 153 18:51:49 -2974.586745 36.999308 BFGS: 154 18:51:54 -2985.100752 36.810748 BFGS: 155 18:51:59 -2994.558033 36.847602 BFGS: 156 18:52:03 -3002.720270 36.829485 BFGS: 157 18:52:08 -3009.659305 36.760543 BFGS: 158 18:52:11 -3016.103424 36.718702 BFGS: 159 18:52:15 -3022.245350 36.796871 BFGS: 160 18:52:19 -3029.264654 37.017096 BFGS: 161 18:52:24 -3038.266859 37.467170 BFGS: 162 18:52:28 -3047.687317 37.741970 BFGS: 163 18:52:29 -3057.167129 38.011912 BFGS: 164 18:52:31 -3066.991512 38.362070 BFGS: 165 18:52:32 -3077.221365 38.749226 BFGS: 166 18:52:34 -3087.780724 39.288413 BFGS: 167 18:52:36 -3098.735957 40.414924 BFGS: 168 18:52:37 -3108.556883 42.613588 BFGS: 169 18:52:40 -3118.703642 44.501708 BFGS: 170 18:52:42 -3127.323488 46.453688 BFGS: 171 18:52:44 -3135.196621 47.825110 BFGS: 172 18:52:47 -3142.303847 49.330288 BFGS: 173 18:52:49 -3150.485909 51.524135 BFGS: 174 18:52:52 -3156.224567 50.881669 BFGS: 175 18:52:54 -3164.197435 53.826247 BFGS: 176 18:52:57 -3174.392567 54.164866 BFGS: 177 18:52:59 -3185.908914 55.270077 BFGS: 178 18:53:02 -3195.737832 55.869657 BFGS: 179 18:53:04 -3205.107122 55.884458 BFGS: 180 18:53:09 -3213.372223 56.325346 BFGS: 181 18:53:12 -3220.664556 56.406580 BFGS: 182 18:53:15 -3227.610251 56.038822 BFGS: 183 18:53:19 -3233.793395 56.185130 BFGS: 184 18:53:22 -3239.826294 55.662880 BFGS: 185 18:53:24 -3245.475535 55.217153 BFGS: 186 18:53:28 -3251.021678 54.718089 BFGS: 187 18:53:31 -3256.269342 54.018885 BFGS: 188 18:53:34 -3261.503646 53.092728 BFGS: 189 18:53:37 -3266.546179 52.596333 BFGS: 190 18:53:41 -3271.445163 51.253247 BFGS: 191 18:53:44 -3276.318876 50.668906 BFGS: 192 18:53:47 -3280.975533 49.562946 BFGS: 193 18:53:50 -3285.659151 48.447223 BFGS: 194 18:53:54 -3290.127009 47.678364 BFGS: 195 18:53:56 -3294.616437 46.340821 BFGS: 196 18:53:59 -3298.943811 45.514318 BFGS: 197 18:54:02 -3303.243367 44.322129 BFGS: 198 18:54:04 -3307.435386 43.354572 BFGS: 199 18:54:08 -3311.580922 42.246283 BFGS: 200 18:54:10 -3315.619035 41.253361 BFGS: 201 18:54:14 -3319.624005 40.151411 BFGS: 202 18:54:18 -3323.535108 39.340553 BFGS: 203 18:54:22 -3327.386970 38.707214 BFGS: 204 18:54:26 -3331.170421 38.063544 BFGS: 205 18:54:29 -3334.896010 37.435462 BFGS: 206 18:54:32 -3338.562143 36.782597 BFGS: 207 18:54:36 -3342.175128 36.172406 BFGS: 208 18:54:39 -3345.735946 35.518616 BFGS: 209 18:54:42 -3349.249121 34.935967 BFGS: 210 18:54:47 -3352.720970 34.273293 BFGS: 211 18:54:52 -3356.152755 33.721959 BFGS: 212 18:54:56 -3359.548827 33.069161 BFGS: 213 18:54:59 -3362.908739 32.521046 BFGS: 214 18:55:02 -3366.239412 31.892815 BFGS: 215 18:55:05 -3369.539970 31.330801 BFGS: 216 18:55:08 -3372.814029 30.731731 BFGS: 217 18:55:11 -3376.063162 30.158547 BFGS: 218 18:55:15 -3379.285051 29.577490 BFGS: 219 18:55:17 -3382.484165 29.002614 BFGS: 220 18:55:20 -3385.652297 28.429261 BFGS: 221 18:55:24 -3388.796465 27.857501 BFGS: 222 18:55:27 -3391.905961 27.295729 BFGS: 223 18:55:30 -3394.985681 26.735064 BFGS: 224 18:55:32 -3398.027980 26.185055 BFGS: 225 18:55:34 -3401.032988 25.641381 BFGS: 226 18:55:37 -3403.996813 25.104711 BFGS: 227 18:55:40 -3406.925180 24.578082 BFGS: 228 18:55:42 -3409.812164 24.060005 BFGS: 229 18:55:45 -3412.664811 23.690363 BFGS: 230 18:55:47 -3415.477067 23.727895 BFGS: 231 18:55:50 -3418.257520 23.780776 BFGS: 232 18:55:53 -3421.000487 23.821291 BFGS: 233 18:55:55 -3423.712737 23.886451 BFGS: 234 18:55:59 -3426.391976 24.225235 BFGS: 235 18:56:02 -3429.044871 24.590467 BFGS: 236 18:56:06 -3431.670730 25.076672 BFGS: 237 18:56:11 -3434.275671 25.447047 BFGS: 238 18:56:16 -3436.859223 25.905346 BFGS: 239 18:56:20 -3439.425429 26.289606 BFGS: 240 18:56:23 -3441.975031 26.722029 BFGS: 241 18:56:26 -3444.512123 27.107928 BFGS: 242 18:56:31 -3447.038958 27.519742 BFGS: 243 18:56:34 -3449.559355 27.904122 BFGS: 244 18:56:37 -3452.076582 28.289687 BFGS: 245 18:56:40 -3454.593927 28.665083 BFGS: 246 18:56:43 -3457.114428 29.039586 BFGS: 247 18:56:46 -3459.633885 29.405816 BFGS: 248 18:56:48 -3462.158847 29.768285 BFGS: 249 18:56:51 -3464.698407 30.128486 BFGS: 250 18:56:54 -3467.258081 30.496620 BFGS: 251 18:56:56 -3469.853598 30.825378 BFGS: 252 18:57:01 -3472.482046 31.205759 BFGS: 253 18:57:05 -3475.184078 31.511549 BFGS: 254 18:57:10 -3477.947040 31.906272 BFGS: 255 18:57:13 -3480.833558 32.210968 BFGS: 256 18:57:17 -3483.830446 32.599421 BFGS: 257 18:57:22 -3486.985235 32.898148 BFGS: 258 18:57:27 -3490.251970 33.260355 BFGS: 259 18:57:31 -3493.599713 33.524989 BFGS: 260 18:57:36 -3496.931734 33.818304 BFGS: 261 18:57:41 -3500.174083 33.997710 BFGS: 262 18:57:47 -3503.278038 34.203964 BFGS: 263 18:57:52 -3506.221301 34.261446 BFGS: 264 18:57:56 -3509.027262 34.419804 BFGS: 265 18:57:59 -3511.704160 34.332155 BFGS: 266 18:58:01 -3514.287495 34.466133 BFGS: 267 18:58:03 -3516.788651 34.260492 BFGS: 268 18:58:06 -3519.222183 34.328388 BFGS: 269 18:58:08 -3521.600178 34.084834 BFGS: 270 18:58:10 -3523.915008 34.048142 BFGS: 271 18:58:12 -3526.197247 33.793489 BFGS: 272 18:58:14 -3528.429137 33.664957 BFGS: 273 18:58:16 -3530.641784 33.389163 BFGS: 274 18:58:18 -3532.825172 33.194608 BFGS: 275 18:58:21 -3535.012608 32.887909 BFGS: 276 18:58:23 -3537.202261 32.644614 BFGS: 277 18:58:25 -3539.431781 32.297743 BFGS: 278 18:58:27 -3541.719776 31.977990 BFGS: 279 18:58:29 -3544.134041 31.584978 BFGS: 280 18:58:32 -3546.755110 31.718913 BFGS: 281 18:58:34 -3549.729116 31.765374 BFGS: 282 18:58:36 -3553.181768 31.804473 BFGS: 283 18:58:38 -3556.865390 31.779886 BFGS: 284 18:58:40 -3560.468334 31.687202 BFGS: 285 18:58:41 -3563.755858 31.646129 BFGS: 286 18:58:43 -3566.837892 32.064459 BFGS: 287 18:58:45 -3569.683181 32.397670 BFGS: 288 18:58:47 -3572.461085 32.770662 BFGS: 289 18:58:49 -3575.137739 32.966214 BFGS: 290 18:58:50 -3577.813586 33.326196 BFGS: 291 18:58:52 -3580.473589 33.392749 BFGS: 292 18:58:54 -3583.136567 33.704350 BFGS: 293 18:58:56 -3585.838147 33.762631 BFGS: 294 18:58:57 -3588.559688 33.949314 BFGS: 295 18:58:58 -3591.325575 34.041020 BFGS: 296 18:59:00 -3594.115662 34.148228 BFGS: 297 18:59:01 -3596.929288 34.235076 BFGS: 298 18:59:03 -3599.744678 34.317422 BFGS: 299 18:59:04 -3602.541918 34.397606 BFGS: 300 18:59:06 -3605.308649 34.474348 BFGS: 301 18:59:07 -3607.913236 34.571810 BFGS: 302 18:59:08 -3610.095377 34.628340 BFGS: 303 18:59:10 -3612.432703 34.734001 BFGS: 304 18:59:11 -3614.205949 34.875558 BFGS: 305 18:59:13 -3616.440318 34.988141 BFGS: 306 18:59:14 -3618.665542 35.101130 BFGS: 307 18:59:16 -3620.873809 35.218942 BFGS: 308 18:59:18 -3622.982466 35.327921 BFGS: 309 18:59:19 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-5935.587125 30.215485 BFGS: 1942 19:10:22 -5936.095694 30.322350 BFGS: 1943 19:10:23 -5936.604446 30.449620 BFGS: 1944 19:10:23 -5937.111988 30.549775 BFGS: 1945 19:10:23 -5937.619716 30.668818 BFGS: 1946 19:10:23 -5938.126166 30.762334 BFGS: 1947 19:10:24 -5938.632685 30.872417 BFGS: 1948 19:10:24 -5939.138006 30.961129 BFGS: 1949 19:10:24 -5939.643259 31.063065 BFGS: 1950 19:10:24 -5940.147369 31.145745 BFGS: 1951 19:10:24 -5940.651333 31.239226 BFGS: 1952 19:10:24 -5941.154181 31.316075 BFGS: 1953 19:10:24 -5941.656814 31.401236 BFGS: 1954 19:10:25 -5942.158358 31.472410 BFGS: 1955 19:10:25 -5942.659629 31.549438 BFGS: 1956 19:10:25 -5943.159838 31.615088 BFGS: 1957 19:10:25 -5943.659813 31.686893 BFGS: 1958 19:10:25 -5944.158643 31.744766 BFGS: 1959 19:10:25 -5944.657238 31.807865 BFGS: 1960 19:10:26 -5945.154749 31.861344 BFGS: 1961 19:10:26 -5945.651956 31.916372 BFGS: 1962 19:10:26 -5946.148119 31.965420 BFGS: 1963 19:10:26 -5946.643963 32.012634 BFGS: 1964 19:10:26 -5947.138798 32.057426 BFGS: 1965 19:10:27 -5947.633114 32.097448 BFGS: 1966 19:10:27 -5948.126536 32.136253 BFGS: 1967 19:10:27 -5948.619688 32.171120 BFGS: 1968 19:10:27 -5949.111965 32.204784 BFGS: 1969 19:10:27 -5949.603593 32.232710 BFGS: 1970 19:10:27 -5950.094637 32.261548 BFGS: 1971 19:10:28 -5950.585314 32.283845 BFGS: 1972 19:10:28 -5951.075144 32.308897 BFGS: 1973 19:10:28 -5951.564871 32.324010 BFGS: 1974 19:10:28 -5952.053706 32.347826 BFGS: 1975 19:10:28 -5952.542682 32.357846 BFGS: 1976 19:10:28 -5953.030520 32.375575 BFGS: 1977 19:10:28 -5953.518694 32.374762 BFGS: 1978 19:10:29 -5954.005749 32.395472 BFGS: 1979 19:10:29 -5954.492962 32.389245 BFGS: 1980 19:10:29 -5954.979304 32.406781 BFGS: 1981 19:10:29 -5955.465704 32.395488 BFGS: 1982 19:10:29 -5955.951455 32.408995 BFGS: 1983 19:10:29 -5956.437148 32.394202 BFGS: 1984 19:10:30 -5956.922460 32.402999 BFGS: 1985 19:10:30 -5957.407597 32.390127 BFGS: 1986 19:10:30 -5957.892526 32.391604 BFGS: 1987 19:10:30 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-5969.531015 31.912065 BFGS: 2011 19:10:35 -5970.017564 31.881599 BFGS: 2012 19:10:35 -5970.504356 31.860982 BFGS: 2013 19:10:35 -5970.991076 31.832359 BFGS: 2014 19:10:36 -5971.477959 31.810670 BFGS: 2015 19:10:36 -5971.964851 31.783685 BFGS: 2016 19:10:36 -5972.451802 31.768133 BFGS: 2017 19:10:36 -5972.938856 31.739613 BFGS: 2018 19:10:36 -5973.425984 31.718255 BFGS: 2019 19:10:36 -5973.913159 31.694026 BFGS: 2020 19:10:37 -5974.400375 31.671625 BFGS: 2021 19:10:37 -5974.887672 31.701854 BFGS: 2022 19:10:37 -5975.375029 31.750353 BFGS: 2023 19:10:37 -5975.862337 31.795656 BFGS: 2024 19:10:37 -5976.349689 31.844195 BFGS: 2025 19:10:37 -5976.837090 31.888263 BFGS: 2026 19:10:38 -5977.324579 31.938267 BFGS: 2027 19:10:38 -5977.812107 31.981904 BFGS: 2028 19:10:38 -5978.299304 32.031430 BFGS: 2029 19:10:38 -5978.786707 32.075720 BFGS: 2030 19:10:38 -5979.273988 32.124838 BFGS: 2031 19:10:38 -5979.761356 32.168666 BFGS: 2032 19:10:39 -5980.248454 32.220037 BFGS: 2033 19:10:39 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19:16:34 -6911.210547 8.925146 BFGS: 3832 19:16:34 -6911.307329 8.678082 BFGS: 3833 19:16:35 -6911.372988 8.479659 BFGS: 3834 19:16:35 -6911.432879 8.280468 BFGS: 3835 19:16:35 -6911.474720 8.186356 BFGS: 3836 19:16:36 -6911.508790 8.120572 BFGS: 3837 19:16:36 -6911.540424 8.071749 BFGS: 3838 19:16:36 -6911.570771 8.026282 BFGS: 3839 19:16:36 -6911.600195 7.987225 BFGS: 3840 19:16:37 -6911.628807 7.949380 BFGS: 3841 19:16:37 -6911.656636 7.915285 BFGS: 3842 19:16:37 -6911.683661 7.882119 BFGS: 3843 19:16:37 -6911.709854 7.851565 BFGS: 3844 19:16:38 -6911.735173 7.821914 BFGS: 3845 19:16:38 -6911.759581 7.794231 BFGS: 3846 19:16:38 -6911.783039 7.767404 BFGS: 3847 19:16:38 -6911.805516 7.742096 BFGS: 3848 19:16:38 -6911.826983 7.717528 BFGS: 3849 19:16:39 -6911.847424 7.694105 BFGS: 3850 19:16:39 -6911.866832 7.671231 BFGS: 3851 19:16:39 -6911.885216 7.649136 BFGS: 3852 19:16:40 -6911.902609 7.627298 BFGS: 3853 19:16:40 -6911.919078 7.605801 BFGS: 3854 19:16:40 -6911.934742 7.584080 BFGS: 3855 19:16:40 -6911.949813 7.562007 BFGS: 3856 19:16:41 -6911.964660 7.538700 BFGS: 3857 19:16:41 -6911.979987 7.513361 BFGS: 3858 19:16:41 -6911.997286 7.483288 BFGS: 3859 19:16:41 -6912.020690 7.441346 BFGS: 3860 19:16:41 -6912.048581 7.400891 BFGS: 3861 19:16:42 -6912.084516 7.371644 BFGS: 3862 19:16:42 -6912.105642 7.363064 BFGS: 3863 19:16:42 -6912.123643 7.356451 BFGS: 3864 19:16:43 -6912.139917 7.345833 BFGS: 3865 19:16:43 -6912.154830 7.327821 BFGS: 3866 19:16:43 -6912.168607 7.298297 BFGS: 3867 19:16:43 -6912.181611 7.251432 BFGS: 3868 19:16:44 -6912.194820 7.173044 BFGS: 3869 19:16:44 -6912.210603 7.031971 BFGS: 3870 19:16:44 -6912.230411 6.861519 BFGS: 3871 19:16:44 -6912.265479 6.621257 BFGS: 3872 19:16:45 -6912.290313 6.492786 BFGS: 3873 19:16:45 -6912.313672 6.400899 BFGS: 3874 19:16:45 -6912.337095 6.325987 BFGS: 3875 19:16:45 -6912.361158 6.262124 BFGS: 3876 19:16:46 -6912.386129 6.204608 BFGS: 3877 19:16:46 -6912.412164 6.152412 BFGS: 3878 19:16:46 -6912.439336 6.103509 BFGS: 3879 19:16:47 -6912.467686 6.057913 BFGS: 3880 19:16:47 -6912.497219 6.014464 BFGS: 3881 19:16:47 -6912.527929 5.973390 BFGS: 3882 19:16:47 -6912.559791 5.933895 BFGS: 3883 19:16:47 -6912.592776 5.896207 BFGS: 3884 19:16:48 -6912.626866 5.859724 BFGS: 3885 19:16:48 -6912.661803 5.827717 BFGS: 3886 19:16:48 -6912.697873 5.792555 BFGS: 3887 19:16:49 -6912.734881 5.806963 BFGS: 3888 19:16:49 -6912.772846 5.843122 BFGS: 3889 19:16:49 -6912.811668 5.871664 BFGS: 3890 19:16:50 -6912.851334 5.895301 BFGS: 3891 19:16:50 -6912.891770 5.912515 BFGS: 3892 19:16:50 -6912.932947 5.924683 BFGS: 3893 19:16:50 -6912.974805 5.931133 BFGS: 3894 19:16:50 -6913.017307 5.932646 BFGS: 3895 19:16:51 -6913.060397 5.928925 BFGS: 3896 19:16:51 -6913.104034 5.920468 BFGS: 3897 19:16:51 -6913.148167 5.907149 BFGS: 3898 19:16:52 -6913.192752 5.889323 BFGS: 3899 19:16:52 -6913.237758 5.866946 BFGS: 3900 19:16:52 -6913.283085 5.842947 BFGS: 3901 19:16:52 -6913.328714 5.812240 BFGS: 3902 19:16:53 -6913.374628 5.777011 BFGS: 3903 19:16:53 -6913.420881 5.738170 BFGS: 3904 19:16:53 -6913.467205 5.695228 BFGS: 3905 19:16:53 -6913.513648 5.649473 BFGS: 3906 19:16:54 -6913.560137 5.599565 BFGS: 3907 19:16:54 -6913.606655 5.546215 BFGS: 3908 19:16:54 -6913.653145 5.489219 BFGS: 3909 19:16:55 -6913.699569 5.428815 BFGS: 3910 19:16:55 -6913.745902 5.368457 BFGS: 3911 19:16:55 -6913.792081 5.301147 BFGS: 3912 19:16:55 -6913.838064 5.230695 BFGS: 3913 19:16:55 -6913.883740 5.157640 BFGS: 3914 19:16:56 -6913.929131 5.082220 BFGS: 3915 19:16:56 -6913.974153 5.003143 BFGS: 3916 19:16:56 -6914.018800 4.921944 BFGS: 3917 19:16:57 -6914.063000 4.837249 BFGS: 3918 19:16:57 -6914.106734 4.750418 BFGS: 3919 19:16:57 -6914.149934 4.670745 BFGS: 3920 19:16:57 -6914.192575 4.627712 BFGS: 3921 19:16:57 -6914.234595 4.582160 BFGS: 3922 19:16:58 -6914.275967 4.537223 BFGS: 3923 19:16:58 -6914.316631 4.490004 BFGS: 3924 19:16:58 -6914.356557 4.443133 BFGS: 3925 19:16:58 -6914.395700 4.394171 BFGS: 3926 19:16:59 -6914.433995 4.341682 BFGS: 3927 19:16:59 -6914.471475 4.294284 BFGS: 3928 19:16:59 -6914.508006 4.243825 BFGS: 3929 19:17:00 -6914.543592 4.191799 BFGS: 3930 19:17:00 -6914.578166 4.139342 BFGS: 3931 19:17:00 -6914.611698 4.084784 BFGS: 3932 19:17:00 -6914.644139 4.030107 BFGS: 3933 19:17:01 -6914.675446 3.973411 BFGS: 3934 19:17:01 -6914.705576 3.916521 BFGS: 3935 19:17:01 -6914.734483 3.857725 BFGS: 3936 19:17:01 -6914.762123 3.798622 BFGS: 3937 19:17:02 -6914.788446 3.737692 BFGS: 3938 19:17:02 -6914.813408 3.676359 BFGS: 3939 19:17:02 -6914.836957 3.613249 BFGS: 3940 19:17:02 -6914.859051 3.549659 BFGS: 3941 19:17:03 -6914.879545 3.485028 BFGS: 3942 19:17:03 -6914.898544 3.443805 BFGS: 3943 19:17:03 -6914.915930 3.466935 BFGS: 3944 19:17:03 -6914.931617 3.491870 BFGS: 3945 19:17:04 -6914.945600 3.517390 BFGS: 3946 19:17:04 -6914.957787 3.544246 BFGS: 3947 19:17:04 -6914.968114 3.572464 BFGS: 3948 19:17:04 -6914.976522 3.602733 BFGS: 3949 19:17:05 -6914.982991 3.635300 BFGS: 3950 19:17:05 -6914.987666 3.672111 BFGS: 3951 19:17:05 -6914.990717 3.694590 BFGS: 3952 19:17:05 -6914.996326 3.716132 BFGS: 3953 19:17:05 -6915.009678 3.737923 BFGS: 3954 19:17:06 -6915.021063 3.737119 BFGS: 3955 19:17:06 -6915.030831 3.723758 BFGS: 3956 19:17:06 -6915.040194 3.706538 BFGS: 3957 19:17:06 -6915.049436 3.685302 BFGS: 3958 19:17:06 -6915.058715 3.663223 BFGS: 3959 19:17:07 -6915.068140 3.639220 BFGS: 3960 19:17:07 -6915.077840 3.615029 BFGS: 3961 19:17:07 -6915.087938 3.589494 BFGS: 3962 19:17:07 -6915.098591 3.563672 BFGS: 3963 19:17:08 -6915.109958 3.536504 BFGS: 3964 19:17:08 -6915.122238 3.508639 BFGS: 3965 19:17:08 -6915.135649 3.479102 BFGS: 3966 19:17:09 -6915.150469 3.448208 BFGS: 3967 19:17:09 -6915.167026 3.414943 BFGS: 3968 19:17:09 -6915.185768 3.379212 BFGS: 3969 19:17:09 -6915.207300 3.339625 BFGS: 3970 19:17:10 -6915.232555 3.295605 BFGS: 3971 19:17:10 -6915.263104 3.436762 BFGS: 3972 19:17:10 -6915.302227 3.629395 BFGS: 3973 19:17:10 -6915.359464 3.946310 BFGS: 3974 19:17:10 -6915.410102 4.261691 BFGS: 3975 19:17:11 -6915.429723 4.277760 BFGS: 3976 19:17:11 -6915.445563 4.247340 BFGS: 3977 19:17:11 -6915.460004 4.199434 BFGS: 3978 19:17:11 -6915.473459 4.143416 BFGS: 3979 19:17:11 -6915.486042 4.081927 BFGS: 3980 19:17:12 -6915.497780 4.017256 BFGS: 3981 19:17:12 -6915.508677 3.949332 BFGS: 3982 19:17:12 -6915.518728 3.879086 BFGS: 3983 19:17:12 -6915.527930 3.805717 BFGS: 3984 19:17:13 -6915.536280 3.729728 BFGS: 3985 19:17:13 -6915.543794 3.649729 BFGS: 3986 19:17:13 -6915.550508 3.565771 BFGS: 3987 19:17:13 -6915.556528 3.474834 BFGS: 3988 19:17:13 -6915.562136 3.374539 BFGS: 3989 19:17:14 -6915.568218 3.250962 BFGS: 3990 19:17:14 -6915.574259 3.194938 BFGS: 3991 19:17:14 -6915.587243 3.161525 BFGS: 3992 19:17:14 -6915.594077 3.195282 BFGS: 3993 19:17:15 -6915.599746 3.239499 BFGS: 3994 19:17:15 -6915.604820 3.296909 BFGS: 3995 19:17:15 -6915.609511 3.352331 BFGS: 3996 19:17:15 -6915.614037 3.416912 BFGS: 3997 19:17:16 -6915.618685 3.475334 BFGS: 3998 19:17:16 -6915.623853 3.543305 BFGS: 3999 19:17:16 -6915.630033 3.602253 BFGS: 4000 19:17:17 -6915.637814 3.671363 BFGS: 4001 19:17:17 -6915.647818 3.729845 BFGS: 4002 19:17:17 -6915.660734 3.797901 BFGS: 4003 19:17:17 -6915.677253 3.855235 BFGS: 4004 19:17:18 -6915.698149 3.920695 BFGS: 4005 19:17:18 -6915.724204 3.976030 BFGS: 4006 19:17:18 -6915.756332 4.037669 BFGS: 4007 19:17:18 -6915.795492 4.089696 BFGS: 4008 19:17:18 -6915.842856 4.146024 BFGS: 4009 19:17:19 -6915.899722 4.192614 BFGS: 4010 19:17:19 -6915.967754 4.241159 BFGS: 4011 19:17:19 -6916.048936 4.278515 BFGS: 4012 19:17:19 -6916.145968 4.314406 BFGS: 4013 19:17:20 -6916.262391 4.334675 BFGS: 4014 19:17:20 -6916.403542 4.346489 BFGS: 4015 19:17:20 -6916.575607 4.328741 BFGS: 4016 19:17:21 -6916.787785 4.280378 BFGS: 4017 19:17:21 -6917.027043 4.161666 BFGS: 4018 19:17:21 -6917.301657 4.074604 BFGS: 4019 19:17:21 -6917.583333 4.086274 BFGS: 4020 19:17:21 -6917.673896 3.787559 BFGS: 4021 19:17:22 -6917.756326 3.414618 BFGS: 4022 19:17:22 -6917.838956 2.980982 BFGS: 4023 19:17:22 -6917.919420 2.604497 BFGS: 4024 19:17:22 -6917.997768 2.342998 BFGS: 4025 19:17:23 -6918.069083 2.362103 BFGS: 4026 19:17:23 -6918.130378 2.383624 BFGS: 4027 19:17:23 -6918.169450 2.395317 BFGS: 4028 19:17:23 -6918.174699 2.397138 BFGS: 4029 19:17:24 -6918.177552 2.378330 BFGS: 4030 19:17:24 -6918.181938 2.358421 BFGS: 4031 19:17:24 -6918.184526 2.347950 BFGS: 4032 19:17:25 -6918.185289 2.356352 BFGS: 4033 19:17:25 -6918.186553 2.374840 BFGS: 4034 19:17:25 -6918.188365 2.409504 BFGS: 4035 19:17:25 -6918.190710 2.444390 BFGS: 4036 19:17:26 -6918.193309 2.473073 BFGS: 4037 19:17:26 -6918.196498 2.496908 BFGS: 4038 19:17:26 -6918.200587 2.516513 BFGS: 4039 19:17:26 -6918.206021 2.532099 BFGS: 4040 19:17:27 -6918.213361 2.543013 BFGS: 4041 19:17:27 -6918.223177 2.548043 BFGS: 4042 19:17:28 -6918.236139 2.543874 BFGS: 4043 19:17:28 -6918.252679 2.534827 BFGS: 4044 19:17:28 -6918.273721 2.515451 BFGS: 4045 19:17:29 -6918.299882 2.481434 BFGS: 4046 19:17:29 -6918.332178 2.431594 BFGS: 4047 19:17:30 -6918.371289 2.364530 BFGS: 4048 19:17:30 -6918.417975 2.335557 BFGS: 4049 19:17:30 -6918.474862 2.452840 BFGS: 4050 19:17:30 -6918.543801 2.559953 BFGS: 4051 19:17:31 -6918.627830 2.650427 BFGS: 4052 19:17:31 -6918.729010 2.688166 BFGS: 4053 19:17:31 -6918.835087 2.582684 BFGS: 4054 19:17:31 -6918.905113 2.473830 BFGS: 4055 19:17:32 -6918.954072 2.255904 BFGS: 4056 19:17:32 -6918.996623 1.952057 BFGS: 4057 19:17:32 -6919.042560 1.561955 BFGS: 4058 19:17:32 -6919.085847 0.878166 BFGS: 4059 19:17:33 -6919.098556 0.803948 BFGS: 4060 19:17:33 -6919.107155 0.675469 BFGS: 4061 19:17:33 -6919.114189 0.580460 BFGS: 4062 19:17:33 -6919.120156 0.494252 BFGS: 4063 19:17:33 -6919.125275 0.408460 BFGS: 4064 19:17:34 -6919.129504 0.325600 BFGS: 4065 19:17:34 -6919.132852 0.243150 BFGS: 4066 19:17:34 -6919.135305 0.164364 BFGS: 4067 19:17:35 -6919.136864 0.110145 BFGS: 4068 19:17:35 -6919.137520 0.057098 BFGS: 4069 19:17:35 -6919.137566 0.051122 BFGS: 4070 19:17:35 -6919.137603 0.038941 BFGS: 4071 19:17:36 -6919.137630 0.015386 BFGS: 4072 19:17:36 -6919.137635 0.005927 BFGS: 4073 19:17:36 -6919.137636 0.004251 BFGS: 4074 19:17:37 -6919.137637 0.002123 BFGS: 4075 19:17:37 -6919.137637 0.001608 BFGS: 4076 19:17:37 -6919.137637 0.000794 BFGS: 4077 19:17:37 -6919.137637 0.000485 BFGS: 4078 19:17:38 -6919.137637 0.000218 BFGS: 4079 19:17:38 -6919.137637 0.000131 BFGS: 4080 19:17:38 -6919.137637 0.000065 BFGS: 4081 19:17:38 -6919.137637 0.000040 BFGS: 4082 19:17:39 -6919.137637 0.000024 BFGS: 4083 19:17:39 -6919.137637 0.000011 BFGS: 4084 19:17:39 -6919.137637 0.000005 BFGS: 4085 19:17:39 -6919.137637 0.000002 BFGS: 4086 19:17:40 -6919.137637 0.000002 BFGS: 4087 19:17:40 -6919.137637 0.000001 BFGS: 4088 19:17:40 -6919.137637 0.000000 BFGS: 4089 19:17:40 -6919.137637 0.000000 BFGS: 4090 19:17:40 -6919.137637 0.000000 BFGS: 4091 19:17:41 -6919.137637 0.000000 BFGS: 4092 19:17:41 -6919.137637 0.000000 BFGS: 4093 19:17:41 -6919.137637 0.000000 BFGS: 4094 19:17:41 -6919.137637 0.000000 BFGS: 4095 19:17:42 -6919.137637 0.000000 BFGS: 4096 19:17:42 -6919.137637 0.000000 BFGS: 4097 19:17:42 -6919.137637 0.000000 BFGS: 4098 19:17:42 -6919.137637 0.000000 BFGS: 4099 19:17:43 -6919.137637 0.000000 BFGS: 4100 19:17:43 -6919.137637 0.000000 BFGS: 4101 19:17:43 -6919.137637 0.000000 BFGS: 4102 19:17:43 -6919.137637 0.000000 BFGS: 4103 19:17:43 -6919.137637 0.000000 BFGS: 4104 19:17:44 -6919.137637 0.000000 BFGS: 4105 19:17:44 -6919.137637 0.000000 BFGS: 4106 19:17:44 -6919.137637 0.000000 BFGS: 4107 19:17:44 -6919.137637 0.000000 Minimization converged after 4107 steps. Maximum force component: 1.3663064632810088e-08 eV/Angstrom Maximum stress component: 1.198637130068007e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.58359101e-01 7.08521198e-31 0.00000000e+00] [4.41640899e-01 0.00000000e+00 5.00000000e-01] [5.83591013e-02 5.00000000e-01 0.00000000e+00] [9.41640899e-01 5.00000000e-01 5.00000000e-01] [8.07559732e-17 2.46744385e-01 2.50000000e-01] [8.07559732e-17 7.53255615e-01 7.50000000e-01] [5.00000000e-01 7.46744385e-01 2.50000000e-01] [5.00000000e-01 2.53255615e-01 7.50000000e-01] [9.26365940e-01 6.66449115e-01 7.01571203e-01] [7.36340599e-02 3.33550885e-01 2.01571203e-01] [7.36340599e-02 6.66449115e-01 7.98428797e-01] [9.26365940e-01 3.33550885e-01 2.98428797e-01] [4.26365940e-01 1.66449115e-01 7.01571203e-01] [5.73634060e-01 8.33550885e-01 2.01571203e-01] [5.73634060e-01 1.66449115e-01 7.98428797e-01] [4.26365940e-01 8.33550885e-01 2.98428797e-01] [8.90756911e-01 5.40816282e-01 1.02140312e-01] [1.09243089e-01 4.59183718e-01 6.02140312e-01] 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1.47852177e-09 -3.07822570e-09 -1.01427972e-08] [-1.47852177e-09 3.07822570e-09 -1.01427972e-08] [-1.47852177e-09 -3.07822570e-09 1.01427972e-08] [ 1.47852177e-09 3.07822570e-09 1.01427972e-08] [ 1.47852177e-09 -3.07822570e-09 -1.01427972e-08] [-1.47852177e-09 3.07822570e-09 -1.01427972e-08] [ 9.77330998e-10 2.20600215e-09 1.04423960e-09] [-9.77330998e-10 -2.20600215e-09 1.04423960e-09] [-9.77330998e-10 2.20600215e-09 -1.04423960e-09] [ 9.77330998e-10 -2.20600215e-09 -1.04423960e-09] [ 9.77330998e-10 2.20600215e-09 1.04423960e-09] [-9.77330998e-10 -2.20600215e-09 1.04423960e-09] [-9.77330998e-10 2.20600215e-09 -1.04423960e-09] [ 9.77330998e-10 -2.20600215e-09 -1.04423960e-09] [ 4.01632906e-09 -1.06178478e-09 1.90079427e-09] [-4.01632906e-09 1.06178478e-09 1.90079427e-09] [-4.01632906e-09 -1.06178478e-09 -1.90079427e-09] [ 4.01632906e-09 1.06178478e-09 -1.90079427e-09] [ 4.01632906e-09 -1.06178478e-09 1.90079427e-09] [-4.01632906e-09 1.06178478e-09 1.90079427e-09] [-4.01632906e-09 -1.06178478e-09 -1.90079427e-09] [ 4.01632906e-09 1.06178478e-09 -1.90079427e-09] [ 1.37070251e-09 -4.38804856e-09 2.51821597e-09] [-1.37070251e-09 4.38804856e-09 2.51821597e-09] [-1.37070251e-09 -4.38804856e-09 -2.51821597e-09] [ 1.37070251e-09 4.38804856e-09 -2.51821597e-09] [ 1.37070251e-09 -4.38804856e-09 2.51821597e-09] [-1.37070251e-09 4.38804856e-09 2.51821597e-09] [-1.37070251e-09 -4.38804856e-09 -2.51821597e-09] [ 1.37070251e-09 4.38804856e-09 -2.51821597e-09] [ 3.29908667e-09 5.01856067e-09 6.16901595e-09] [-3.29908667e-09 -5.01856067e-09 6.16901595e-09] [-3.29908667e-09 5.01856067e-09 -6.16901595e-09] [ 3.29908667e-09 -5.01856067e-09 -6.16901595e-09] [ 3.29908667e-09 5.01856067e-09 6.16901595e-09] [-3.29908667e-09 -5.01856067e-09 6.16901595e-09] [-3.29908667e-09 5.01856067e-09 -6.16901595e-09] [ 3.29908667e-09 -5.01856067e-09 -6.16901595e-09] [ 6.01480553e-10 -2.30325902e-09 -1.36630646e-08] [-6.01480553e-10 2.30325902e-09 -1.36630646e-08] [-6.01480553e-10 -2.30325902e-09 1.36630646e-08] [ 6.01480553e-10 2.30325902e-09 1.36630646e-08] [ 6.01480553e-10 -2.30325902e-09 -1.36630646e-08] [-6.01480553e-10 2.30325902e-09 -1.36630646e-08] [-6.01480553e-10 -2.30325902e-09 1.36630646e-08] [ 6.01480553e-10 2.30325902e-09 1.36630646e-08] [-2.45011248e-09 1.03853905e-09 -5.40444179e-09] [ 2.45011248e-09 -1.03853905e-09 -5.40444179e-09] [ 2.45011248e-09 1.03853905e-09 5.40444179e-09] [-2.45011248e-09 -1.03853905e-09 5.40444179e-09] [-2.45011248e-09 1.03853905e-09 -5.40444179e-09] [ 2.45011248e-09 -1.03853905e-09 -5.40444179e-09] [ 2.45011248e-09 1.03853905e-09 5.40444179e-09] [-2.45011248e-09 -1.03853905e-09 5.40444179e-09] [ 5.34142979e-10 4.94776056e-10 5.98366641e-10] [-5.34142979e-10 -4.94776056e-10 5.98366641e-10] [-5.34142979e-10 4.94776056e-10 -5.98366641e-10] [ 5.34142979e-10 -4.94776056e-10 -5.98366641e-10] [ 5.34142979e-10 4.94776056e-10 5.98366641e-10] [-5.34142979e-10 -4.94776056e-10 5.98366641e-10] [-5.34142979e-10 4.94776056e-10 -5.98366641e-10] [ 5.34142979e-10 -4.94776056e-10 -5.98366641e-10] [-1.41010933e-09 -1.46870018e-09 -4.14452554e-10] [ 1.41010933e-09 1.46870018e-09 -4.14452554e-10] [ 1.41010933e-09 -1.46870018e-09 4.14452554e-10] [-1.41010933e-09 1.46870018e-09 4.14452554e-10] [-1.41010933e-09 -1.46870018e-09 -4.14452554e-10] [ 1.41010933e-09 1.46870018e-09 -4.14452554e-10] [ 1.41010933e-09 -1.46870018e-09 4.14452554e-10] [-1.41010933e-09 1.46870018e-09 4.14452554e-10] [ 1.64026823e-09 -4.67185807e-10 8.07045552e-09] [-1.64026823e-09 4.67185807e-10 8.07045552e-09] [-1.64026823e-09 -4.67185807e-10 -8.07045552e-09] [ 1.64026823e-09 4.67185807e-10 -8.07045552e-09] [ 1.64026823e-09 -4.67185807e-10 8.07045552e-09] [-1.64026823e-09 4.67185807e-10 8.07045552e-09] [-1.64026823e-09 -4.67185807e-10 -8.07045552e-09] [ 1.64026823e-09 4.67185807e-10 -8.07045552e-09] [-1.06219194e-09 6.62558124e-09 -3.93310785e-10] [ 1.06219194e-09 -6.62558124e-09 -3.93310785e-10] [ 1.06219194e-09 6.62558124e-09 3.93310785e-10] [-1.06219194e-09 -6.62558124e-09 3.93310785e-10] [-1.06219194e-09 6.62558124e-09 -3.93310785e-10] [ 1.06219194e-09 -6.62558124e-09 -3.93310785e-10] [ 1.06219194e-09 6.62558124e-09 3.93310785e-10] [-1.06219194e-09 -6.62558124e-09 3.93310785e-10] [-2.02384845e-09 1.99940297e-09 1.14003080e-08] [ 2.02384845e-09 -1.99940297e-09 1.14003080e-08] [ 2.02384845e-09 1.99940297e-09 -1.14003080e-08] [-2.02384845e-09 -1.99940297e-09 -1.14003080e-08] [-2.02384845e-09 1.99940297e-09 1.14003080e-08] [ 2.02384845e-09 -1.99940297e-09 1.14003080e-08] [ 2.02384845e-09 1.99940297e-09 -1.14003080e-08] [-2.02384845e-09 -1.99940297e-09 -1.14003080e-08] [ 6.88147564e-12 -1.22719874e-31 0.00000000e+00] [-6.88147564e-12 0.00000000e+00 1.24489709e-30] [ 6.88147564e-12 0.00000000e+00 0.00000000e+00] [-6.88147564e-12 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -2.64143447e-11 0.00000000e+00] [ 0.00000000e+00 2.64143447e-11 0.00000000e+00] [ 0.00000000e+00 -2.64143447e-11 0.00000000e+00] [ 0.00000000e+00 2.64143447e-11 0.00000000e+00] [-1.30256192e-09 -2.35730554e-10 -4.27235529e-09] [ 1.30256192e-09 2.35730554e-10 -4.27235529e-09] [ 1.30256192e-09 -2.35730554e-10 4.27235529e-09] [-1.30256192e-09 2.35730554e-10 4.27235529e-09] [-1.30256192e-09 -2.35730554e-10 -4.27235529e-09] [ 1.30256192e-09 2.35730554e-10 -4.27235529e-09] [ 1.30256192e-09 -2.35730554e-10 4.27235529e-09] [-1.30256192e-09 2.35730554e-10 4.27235529e-09] [ 1.64877852e-09 -9.53104740e-10 -4.37031464e-09] [-1.64877852e-09 9.53104740e-10 -4.37031464e-09] [-1.64877852e-09 -9.53104740e-10 4.37031464e-09] [ 1.64877852e-09 9.53104740e-10 4.37031464e-09] [ 1.64877852e-09 -9.53104740e-10 -4.37031464e-09] [-1.64877852e-09 9.53104740e-10 -4.37031464e-09] [-1.64877852e-09 -9.53104740e-10 4.37031464e-09] [ 1.64877852e-09 9.53104740e-10 4.37031464e-09]] stress = [ 1.18545066e-11 2.84961053e-11 -1.19863713e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -36.037175191395086 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0