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 18:40:16 -939.811399 197.0830 BFGS: 1 18:40:17 -1139.327848 60.1677 BFGS: 2 18:40:18 -1198.341476 62.7083 BFGS: 3 18:40:19 -1238.902086 55.2192 BFGS: 4 18:40:21 -1253.993024 52.0861 BFGS: 5 18:40:23 -1273.537933 39.7397 BFGS: 6 18:40:26 -1290.773405 28.2574 BFGS: 7 18:40:33 -1313.016929 26.4752 BFGS: 8 18:40:41 -1335.736051 27.1122 BFGS: 9 18:40:51 -1353.985483 28.0378 BFGS: 10 18:41:00 -1358.345626 39.5404 BFGS: 11 18:41:09 -1362.700113 18.6055 BFGS: 12 18:41:24 -1362.361428 18.4588 BFGS: 13 18:41:33 -1355.580428 33.1611 BFGS: 14 18:41:44 -1364.416954 20.1596 BFGS: 15 18:41:47 -1351.157804 74.5154 BFGS: 16 18:41:51 -1346.513444 40.3629 BFGS: 17 18:41:54 -1357.721535 32.6146 BFGS: 18 18:41:58 -1369.016917 28.0944 BFGS: 19 18:42:00 -1379.771148 13.8672 BFGS: 20 18:42:04 -1381.089731 22.4704 BFGS: 21 18:42:07 -1389.508153 19.6468 BFGS: 22 18:42:11 -1400.567028 22.9234 BFGS: 23 18:42:16 -1412.599623 25.3131 BFGS: 24 18:42:22 -1424.032431 28.1547 BFGS: 25 18:42:27 -1434.305297 28.9548 BFGS: 26 18:42:33 -1459.965486 20.7341 BFGS: 27 18:42:35 -1478.082867 17.6189 BFGS: 28 18:42:37 -1492.939795 14.4200 BFGS: 29 18:42:40 -1504.614532 17.3307 BFGS: 30 18:42:43 -1513.961316 14.1922 BFGS: 31 18:42:45 -1515.994559 41.0681 BFGS: 32 18:42:48 -1524.999486 37.4034 BFGS: 33 18:42:52 -1536.052192 23.8269 BFGS: 34 18:42:54 -1546.495300 18.2841 BFGS: 35 18:42:56 -1555.851977 17.3538 BFGS: 36 18:43:00 -1565.913847 17.3120 BFGS: 37 18:43:04 -1574.971206 15.7399 BFGS: 38 18:43:08 -1581.674560 14.1438 BFGS: 39 18:43:11 -1588.239377 15.6125 BFGS: 40 18:43:13 -1594.365184 17.4183 BFGS: 41 18:43:16 -1603.000713 15.4875 BFGS: 42 18:43:17 -1611.570847 14.2266 BFGS: 43 18:43:19 -1620.180603 13.3059 BFGS: 44 18:43:20 -1630.238726 12.8498 BFGS: 45 18:43:22 -1640.448709 19.0107 BFGS: 46 18:43:24 -1650.156966 33.2584 BFGS: 47 18:43:25 -1658.104469 39.8576 BFGS: 48 18:43:27 -1665.604046 47.5074 BFGS: 49 18:43:28 -1673.212625 50.3083 BFGS: 50 18:43:30 -1680.663844 50.5588 BFGS: 51 18:43:32 -1687.745372 47.8095 BFGS: 52 18:43:34 -1694.623894 44.0013 BFGS: 53 18:43:35 -1701.443786 39.6753 BFGS: 54 18:43:37 -1708.340073 35.5218 BFGS: 55 18:43:39 -1715.298619 31.7234 BFGS: 56 18:43:41 -1722.348787 28.1111 BFGS: 57 18:43:44 -1729.322000 25.5649 BFGS: 58 18:43:45 -1736.021916 22.7535 BFGS: 59 18:43:46 -1742.497406 22.3058 BFGS: 60 18:43:49 -1748.665350 21.8323 BFGS: 61 18:43:51 -1754.876156 21.3084 BFGS: 62 18:43:53 -1761.044276 20.7706 BFGS: 63 18:43:56 -1767.411301 20.2507 BFGS: 64 18:43:57 -1773.906449 19.6413 BFGS: 65 18:43:58 -1782.882404 20.7155 BFGS: 66 18:44:00 -1792.102873 22.7281 BFGS: 67 18:44:02 -1804.344950 21.0704 BFGS: 68 18:44:03 -1817.885010 18.7621 BFGS: 69 18:44:05 -1831.335410 19.2975 BFGS: 70 18:44:06 -1844.867671 18.6361 BFGS: 71 18:44:07 -1858.228567 18.7616 BFGS: 72 18:44:09 -1871.718949 18.4643 BFGS: 73 18:44:11 -1885.321165 18.3614 BFGS: 74 18:44:13 -1898.975332 19.3348 BFGS: 75 18:44:14 -1913.211552 20.6525 BFGS: 76 18:44:16 -1927.416198 21.4447 BFGS: 77 18:44:19 -1942.753003 26.1176 BFGS: 78 18:44:23 -1958.041599 33.0351 BFGS: 79 18:44:25 -1974.623467 37.9298 BFGS: 80 18:44:28 -1991.481900 44.7722 BFGS: 81 18:44:31 -2009.456806 44.2132 BFGS: 82 18:44:35 -2025.262948 44.7215 BFGS: 83 18:44:37 -2039.685296 40.1136 BFGS: 84 18:44:40 -2052.628049 37.2215 BFGS: 85 18:44:42 -2065.933290 33.3412 BFGS: 86 18:44:44 -2078.938154 30.2789 BFGS: 87 18:44:46 -2092.657177 28.6116 BFGS: 88 18:44:48 -2108.310580 36.7646 BFGS: 89 18:44:50 -2124.420599 42.6584 BFGS: 90 18:44:53 -2141.637200 49.7055 BFGS: 91 18:44:55 -2155.263202 55.4656 BFGS: 92 18:44:55 -2165.875316 61.4385 BFGS: 93 18:44:56 -2176.853654 61.0585 BFGS: 94 18:44:57 -2186.531640 62.3600 BFGS: 95 18:44:59 -2197.228673 62.1697 BFGS: 96 18:45:00 -2209.093626 61.0252 BFGS: 97 18:45:02 -2220.947935 60.5796 BFGS: 98 18:45:03 -2234.101367 60.2250 BFGS: 99 18:45:05 -2246.441601 59.3940 BFGS: 100 18:45:07 -2260.453035 58.4791 BFGS: 101 18:45:08 -2274.772377 61.4141 BFGS: 102 18:45:11 -2288.470600 63.9599 BFGS: 103 18:45:14 -2300.236365 65.3096 BFGS: 104 18:45:16 -2312.911343 63.4463 BFGS: 105 18:45:17 -2324.890141 63.7085 BFGS: 106 18:45:19 -2336.356231 63.7735 BFGS: 107 18:45:21 -2347.184219 63.3417 BFGS: 108 18:45:22 -2357.636353 63.8427 BFGS: 109 18:45:24 -2368.264890 61.6423 BFGS: 110 18:45:25 -2379.464742 62.0748 BFGS: 111 18:45:27 -2390.861533 58.1284 BFGS: 112 18:45:30 -2402.662259 56.2115 BFGS: 113 18:45:32 -2414.547511 53.7287 BFGS: 114 18:45:33 -2427.885058 49.8949 BFGS: 115 18:45:35 -2443.146704 48.4179 BFGS: 116 18:45:36 -2456.549430 49.3931 BFGS: 117 18:45:39 -2468.168733 51.5429 BFGS: 118 18:45:40 -2479.686392 51.4371 BFGS: 119 18:45:41 -2492.118514 52.3565 BFGS: 120 18:45:41 -2505.459328 51.5204 BFGS: 121 18:45:43 -2519.698875 49.6650 BFGS: 122 18:45:45 -2534.522721 49.0438 BFGS: 123 18:45:48 -2549.768970 47.1488 BFGS: 124 18:45:52 -2565.171628 45.0239 BFGS: 125 18:45:54 -2580.600439 44.0643 BFGS: 126 18:45:57 -2596.392719 50.0433 BFGS: 127 18:46:00 -2612.480879 54.7731 BFGS: 128 18:46:04 -2627.678342 61.2776 BFGS: 129 18:46:10 -2640.201091 60.6089 BFGS: 130 18:46:14 -2654.429509 67.8128 BFGS: 131 18:46:18 -2671.955148 69.6448 BFGS: 132 18:46:20 -2688.441403 72.5053 BFGS: 133 18:46:22 -2705.543795 74.6288 BFGS: 134 18:46:25 -2722.183936 74.6932 BFGS: 135 18:46:28 -2737.544147 74.0545 BFGS: 136 18:46:29 -2751.727915 69.5212 BFGS: 137 18:46:31 -2764.876515 66.8175 BFGS: 138 18:46:33 -2779.218503 53.7859 BFGS: 139 18:46:35 -2795.112307 55.1189 BFGS: 140 18:46:37 -2811.364968 46.5315 BFGS: 141 18:46:39 -2827.044343 42.7455 BFGS: 142 18:46:41 -2841.650354 41.4413 BFGS: 143 18:46:44 -2855.370210 38.5037 BFGS: 144 18:46:47 -2868.311741 38.2827 BFGS: 145 18:46:49 -2880.664588 38.1577 BFGS: 146 18:46:51 -2892.854556 37.8421 BFGS: 147 18:46:52 -2904.670435 37.5269 BFGS: 148 18:46:54 -2916.418025 37.6793 BFGS: 149 18:46:57 -2927.676296 37.2596 BFGS: 150 18:47:00 -2938.843135 37.3839 BFGS: 151 18:47:03 -2950.050180 37.1165 BFGS: 152 18:47:05 -2962.148352 36.5618 BFGS: 153 18:47:06 -2975.140303 36.8768 BFGS: 154 18:47:08 -2985.809676 36.6949 BFGS: 155 18:47:10 -2995.095543 36.6694 BFGS: 156 18:47:12 -3003.184645 36.6182 BFGS: 157 18:47:16 -3010.033244 36.5477 BFGS: 158 18:47:19 -3016.676802 36.5587 BFGS: 159 18:47:23 -3022.972432 36.6215 BFGS: 160 18:47:32 -3030.037876 36.8646 BFGS: 161 18:47:36 -3039.434929 37.3285 BFGS: 162 18:47:38 -3049.303142 37.6529 BFGS: 163 18:47:41 -3059.438510 37.9848 BFGS: 164 18:47:44 -3069.766380 38.3714 BFGS: 165 18:47:46 -3080.756327 38.8601 BFGS: 166 18:47:48 -3091.609899 39.4186 BFGS: 167 18:47:50 -3102.452919 41.2506 BFGS: 168 18:47:52 -3112.046650 43.4155 BFGS: 169 18:47:53 -3121.690732 45.2160 BFGS: 170 18:47:55 -3129.880806 46.8386 BFGS: 171 18:47:57 -3137.296182 47.9501 BFGS: 172 18:48:00 -3144.204155 49.4114 BFGS: 173 18:48:02 -3153.362976 51.9547 BFGS: 174 18:48:04 -3158.015637 50.6661 BFGS: 175 18:48:05 -3162.882716 51.9860 BFGS: 176 18:48:06 -3167.339276 51.9741 BFGS: 177 18:48:08 -3171.790172 52.3377 BFGS: 178 18:48:09 -3176.205258 52.4799 BFGS: 179 18:48:10 -3180.612674 52.6657 BFGS: 180 18:48:13 -3185.004315 52.8773 BFGS: 181 18:48:16 -3189.355853 52.9393 BFGS: 182 18:48:18 -3193.685207 53.2017 BFGS: 183 18:48:20 -3197.920446 53.1511 BFGS: 184 18:48:23 -3202.154400 53.4459 BFGS: 185 18:48:25 -3206.211087 53.3914 BFGS: 186 18:48:27 -3210.290068 53.4745 BFGS: 187 18:48:28 -3214.185973 53.5956 BFGS: 188 18:48:30 -3218.066476 53.4904 BFGS: 189 18:48:31 -3221.804994 53.5959 BFGS: 190 18:48:33 -3225.503314 53.4928 BFGS: 191 18:48:35 -3229.106565 53.4397 BFGS: 192 18:48:36 -3232.652741 53.3588 BFGS: 193 18:48:40 -3236.137335 53.1976 BFGS: 194 18:48:42 -3239.564659 53.0502 BFGS: 195 18:48:46 -3242.938253 52.8919 BFGS: 196 18:48:50 -3246.276268 52.6104 BFGS: 197 18:48:54 -3249.552948 52.4468 BFGS: 198 18:48:56 -3252.810947 52.1079 BFGS: 199 18:48:57 -3256.013297 51.8604 BFGS: 200 18:48:58 -3259.192993 51.5322 BFGS: 201 18:48:59 -3262.331634 51.1977 BFGS: 202 18:49:01 -3265.440828 50.8621 BFGS: 203 18:49:03 -3268.521895 50.4652 BFGS: 204 18:49:05 -3271.564150 50.1183 BFGS: 205 18:49:07 -3274.592310 49.6817 BFGS: 206 18:49:09 -3277.574917 49.2955 BFGS: 207 18:49:12 -3280.547969 48.8515 BFGS: 208 18:49:15 -3283.477501 48.4169 BFGS: 209 18:49:18 -3286.395866 47.9726 BFGS: 210 18:49:21 -3289.273452 47.5013 BFGS: 211 18:49:23 -3292.138877 47.0443 BFGS: 212 18:49:25 -3294.965339 46.5459 BFGS: 213 18:49:28 -3297.781093 46.0796 BFGS: 214 18:49:31 -3300.559125 45.5634 BFGS: 215 18:49:33 -3303.327980 45.0773 BFGS: 216 18:49:35 -3306.061419 44.5551 BFGS: 217 18:49:36 -3308.785444 44.0381 BFGS: 218 18:49:38 -3311.477984 43.5256 BFGS: 219 18:49:40 -3314.158439 42.9763 BFGS: 220 18:49:42 -3316.813418 42.4764 BFGS: 221 18:49:45 -3319.453657 41.9058 BFGS: 222 18:49:48 -3322.075121 41.4052 BFGS: 223 18:49:50 -3324.677103 40.8299 BFGS: 224 18:49:52 -3327.264165 40.3159 BFGS: 225 18:49:53 -3329.832226 39.7454 BFGS: 226 18:49:55 -3332.387923 39.2189 BFGS: 227 18:49:58 -3334.926690 38.6559 BFGS: 228 18:50:01 -3337.454390 38.1196 BFGS: 229 18:50:02 -3339.964156 37.5598 BFGS: 230 18:50:04 -3342.465222 37.0823 BFGS: 231 18:50:05 -3344.949649 36.9494 BFGS: 232 18:50:07 -3347.426283 36.8267 BFGS: 233 18:50:09 -3349.888469 36.6949 BFGS: 234 18:50:10 -3352.343686 36.5836 BFGS: 235 18:50:11 -3354.785820 36.4590 BFGS: 236 18:50:14 -3357.221195 36.3572 BFGS: 237 18:50:16 -3359.646256 36.2412 BFGS: 238 18:50:18 -3362.064593 36.1458 BFGS: 239 18:50:19 -3364.476077 36.0392 BFGS: 240 18:50:20 -3366.880246 35.9466 BFGS: 241 18:50:23 -3369.280488 35.8494 BFGS: 242 18:50:23 -3371.675756 35.7590 BFGS: 243 18:50:24 -3374.068526 35.6647 BFGS: 244 18:50:25 -3376.458929 35.5721 BFGS: 245 18:50:26 -3378.858002 35.4785 BFGS: 246 18:50:26 -3381.449070 34.9515 BFGS: 247 18:50:27 -3383.989115 34.8857 BFGS: 248 18:50:28 -3386.530454 34.9943 BFGS: 249 18:50:32 -3388.858363 35.6729 BFGS: 250 18:50:32 -3391.940773 35.4606 BFGS: 251 18:50:35 -3394.984106 34.9551 BFGS: 252 18:50:37 -3397.904549 34.4876 BFGS: 253 18:50:38 -3400.737806 34.0369 BFGS: 254 18:50:40 -3403.527787 33.6193 BFGS: 255 18:50:41 -3406.277870 33.2259 BFGS: 256 18:50:44 -3408.998757 32.8619 BFGS: 257 18:50:45 -3411.691820 32.5046 BFGS: 258 18:50:47 -3414.362303 32.1744 BFGS: 259 18:50:48 -3417.014927 31.8363 BFGS: 260 18:50:50 -3419.647361 31.5253 BFGS: 261 18:50:53 -3422.266293 31.2004 BFGS: 262 18:50:55 -3424.868324 30.8949 BFGS: 263 18:50:57 -3427.463762 30.5825 BFGS: 264 18:50:58 -3430.045065 30.2772 BFGS: 265 18:50:58 -3432.624556 29.9796 BFGS: 266 18:51:01 -3435.193233 29.6677 BFGS: 267 18:51:03 -3437.760647 29.3706 BFGS: 268 18:51:05 -3440.319792 29.0566 BFGS: 269 18:51:06 -3442.876437 28.7564 BFGS: 270 18:51:08 -3445.427980 28.4377 BFGS: 271 18:51:09 -3447.975932 28.1303 BFGS: 272 18:51:11 -3450.521675 27.8088 BFGS: 273 18:51:14 -3453.063693 27.4899 BFGS: 274 18:51:15 -3455.602461 27.1647 BFGS: 275 18:51:17 -3458.136896 26.8374 BFGS: 276 18:51:18 -3460.668047 26.5006 BFGS: 277 18:51:20 -3463.191658 26.1598 BFGS: 278 18:51:22 -3465.710242 25.8117 BFGS: 279 18:51:24 -3468.220412 25.4577 BFGS: 280 18:51:27 -3470.725859 25.0973 BFGS: 281 18:51:29 -3473.222225 24.7302 BFGS: 282 18:51:31 -3475.714165 24.3562 BFGS: 283 18:51:34 -3478.195278 23.9763 BFGS: 284 18:51:37 -3480.673942 23.5916 BFGS: 285 18:51:38 -3483.141113 23.1982 BFGS: 286 18:51:41 -3485.605119 22.8015 BFGS: 287 18:51:43 -3488.057862 22.3966 BFGS: 288 18:51:44 -3490.507402 21.9843 BFGS: 289 18:51:47 -3492.946531 21.5719 BFGS: 290 18:51:49 -3495.381049 21.2511 BFGS: 291 18:51:51 -3497.804957 21.4919 BFGS: 292 18:51:52 -3500.224463 21.8385 BFGS: 293 18:51:54 -3502.632481 22.0799 BFGS: 294 18:51:55 -3505.033693 22.4276 BFGS: 295 18:51:57 -3507.423212 22.6735 BFGS: 296 18:51:58 -3509.805366 23.0067 BFGS: 297 18:51:59 -3512.176435 23.2513 BFGS: 298 18:52:01 -3514.537603 23.5773 BFGS: 299 18:52:03 -3516.887306 23.8234 BFGS: 300 18:52:03 -3519.224508 24.1439 BFGS: 301 18:52:05 -3521.551780 24.3870 BFGS: 302 18:52:06 -3523.866870 24.6880 BFGS: 303 18:52:08 -3526.169845 24.9406 BFGS: 304 18:52:09 -3528.459911 25.2318 BFGS: 305 18:52:11 -3530.739936 25.4855 BFGS: 306 18:52:13 -3533.007311 25.7517 BFGS: 307 18:52:15 -3535.262672 26.0137 BFGS: 308 18:52:17 -3537.505530 26.2666 BFGS: 309 18:52:18 -3539.736268 26.5227 BFGS: 310 18:52:23 -3541.958535 26.7593 BFGS: 311 18:52:25 -3544.172519 27.0123 BFGS: 312 18:52:30 -3546.375645 27.2417 BFGS: 313 18:52:35 -3548.573243 27.4866 BFGS: 314 18:52:37 -3550.765491 27.7024 BFGS: 315 18:52:40 -3552.953702 27.9434 BFGS: 316 18:52:43 -3555.139579 28.1478 BFGS: 317 18:52:44 -3557.329650 28.3785 BFGS: 318 18:52:48 -3559.521779 28.5821 BFGS: 319 18:52:50 -3561.725948 28.8100 BFGS: 320 18:52:53 -3563.938165 29.0260 BFGS: 321 18:52:55 -3566.174587 29.2673 BFGS: 322 18:52:56 -3568.430709 29.5296 BFGS: 323 18:52:57 -3570.732395 29.8346 BFGS: 324 18:52:59 -3573.063833 30.1906 BFGS: 325 18:53:01 -3575.435760 30.5254 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BFGS: 801 19:13:28 -4174.895437 37.5595 BFGS: 802 19:13:30 -4175.962697 37.4844 BFGS: 803 19:13:35 -4177.025937 37.4070 BFGS: 804 19:13:38 -4178.097490 37.3338 BFGS: 805 19:13:39 -4179.164183 37.2584 BFGS: 806 19:13:42 -4180.236523 37.1885 BFGS: 807 19:13:43 -4181.302553 37.1141 BFGS: 808 19:13:45 -4182.374771 37.0451 BFGS: 809 19:13:46 -4183.439003 36.9724 BFGS: 810 19:13:47 -4184.510123 36.9025 BFGS: 811 19:13:48 -4185.571368 36.8305 BFGS: 812 19:13:51 -4186.639022 36.7591 BFGS: 813 19:13:55 -4187.697603 36.6881 BFGS: 814 19:13:57 -4188.761085 36.6111 BFGS: 815 19:14:01 -4189.816610 36.5431 BFGS: 816 19:14:02 -4190.876848 36.4660 BFGS: 817 19:14:04 -4191.930009 36.3966 BFGS: 818 19:14:05 -4192.986991 36.3189 BFGS: 819 19:14:07 -4194.038083 36.2480 BFGS: 820 19:14:09 -4195.092242 36.1698 BFGS: 821 19:14:11 -4196.141645 36.0973 BFGS: 822 19:14:13 -4197.193544 36.0186 BFGS: 823 19:14:15 -4198.241680 35.9445 BFGS: 824 19:14:17 -4199.292041 35.8656 BFGS: 825 19:14:20 -4200.340226 35.7904 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4018 21:19:08 -9082.765917 23.0447 BFGS: 4019 21:19:09 -9084.980408 23.2694 BFGS: 4020 21:19:12 -9087.358584 23.3216 BFGS: 4021 21:19:13 -9089.405524 23.3300 BFGS: 4022 21:19:15 -9091.159225 23.1603 BFGS: 4023 21:19:17 -9092.736292 22.9363 BFGS: 4024 21:19:18 -9094.292733 22.6104 BFGS: 4025 21:19:20 -9095.656451 22.2955 BFGS: 4026 21:19:23 -9097.038216 21.9332 BFGS: 4027 21:19:24 -9097.942670 22.2996 BFGS: 4028 21:19:26 -9098.762433 22.0544 BFGS: 4029 21:19:27 -9099.571508 23.0456 BFGS: 4030 21:19:28 -9100.235587 22.8490 BFGS: 4031 21:19:30 -9100.725797 23.9461 BFGS: 4032 21:19:31 -9101.156873 25.1754 BFGS: 4033 21:19:32 -9101.476748 26.0696 BFGS: 4034 21:19:33 -9101.698673 26.6000 BFGS: 4035 21:19:35 -9101.854758 26.9709 BFGS: 4036 21:19:36 -9101.980667 26.7377 BFGS: 4037 21:19:38 -9102.112644 26.9549 BFGS: 4038 21:19:39 -9102.294861 26.7731 BFGS: 4039 21:19:41 -9102.567932 26.8494 BFGS: 4040 21:19:42 -9102.976198 26.8849 BFGS: 4041 21:19:44 -9103.557980 26.8522 BFGS: 4042 21:19:45 -9104.323403 26.7558 BFGS: 4043 21:19:46 -9105.381450 26.5110 BFGS: 4044 21:19:47 -9106.823553 26.1193 BFGS: 4045 21:19:48 -9108.835615 25.4739 BFGS: 4046 21:19:50 -9111.764977 24.3774 BFGS: 4047 21:19:51 -9115.452323 22.6395 BFGS: 4048 21:19:52 -9118.813408 20.3380 BFGS: 4049 21:19:54 -9120.524670 19.0401 BFGS: 4050 21:19:55 -9121.633597 18.2646 BFGS: 4051 21:19:56 -9122.589181 18.1701 BFGS: 4052 21:19:58 -9123.434003 18.1838 BFGS: 4053 21:19:59 -9124.224623 18.1910 BFGS: 4054 21:20:00 -9124.911796 18.2518 BFGS: 4055 21:20:02 -9125.550944 18.2547 BFGS: 4056 21:20:03 -9126.044029 18.3211 BFGS: 4057 21:20:05 -9126.455002 18.1803 BFGS: 4058 21:20:06 -9126.599170 18.2192 BFGS: 4059 21:20:07 -9126.751515 17.9970 BFGS: 4060 21:20:09 -9126.896277 17.6099 BFGS: 4061 21:20:10 -9126.932592 17.4515 BFGS: 4062 21:20:11 -9126.961858 17.4109 BFGS: 4063 21:20:12 -9127.041272 17.3831 BFGS: 4064 21:20:14 -9127.134306 17.2085 BFGS: 4065 21:20:15 -9127.312512 17.1429 BFGS: 4066 21:20:16 -9127.622785 17.2089 BFGS: 4067 21:20:18 -9128.080753 17.3951 BFGS: 4068 21:20:19 -9128.745597 17.5740 BFGS: 4069 21:20:20 -9129.670824 17.7123 BFGS: 4070 21:20:22 -9130.858178 17.7717 BFGS: 4071 21:20:24 -9132.348185 17.7584 BFGS: 4072 21:20:25 -9134.143723 17.6152 BFGS: 4073 21:20:26 -9136.313872 17.3004 BFGS: 4074 21:20:28 -9138.955058 16.5429 BFGS: 4075 21:20:29 -9141.688536 14.8053 BFGS: 4076 21:20:31 -9142.693994 14.7400 BFGS: 4077 21:20:32 -9143.453225 14.4978 BFGS: 4078 21:20:34 -9144.129662 14.8562 BFGS: 4079 21:20:35 -9144.417780 14.5156 BFGS: 4080 21:20:37 -9144.443783 15.1655 BFGS: 4081 21:20:39 -9144.478340 15.0995 BFGS: 4082 21:20:41 -9144.500821 14.8973 BFGS: 4083 21:20:43 -9144.523871 14.9327 BFGS: 4084 21:20:46 -9144.556450 14.9498 BFGS: 4085 21:20:48 -9144.611734 14.9846 BFGS: 4086 21:20:49 -9144.729201 15.0011 BFGS: 4087 21:20:50 -9144.978842 14.9170 BFGS: 4088 21:20:52 -9145.537852 14.6984 BFGS: 4089 21:20:54 -9146.491178 14.1617 BFGS: 4090 21:20:57 -9147.857272 13.4983 BFGS: 4091 21:20:58 -9149.817310 12.5670 BFGS: 4092 21:21:00 -9152.510940 11.4927 BFGS: 4093 21:21:01 -9156.320196 10.9461 BFGS: 4094 21:21:03 -9161.074176 9.8943 BFGS: 4095 21:21:04 -9163.945102 9.6730 BFGS: 4096 21:21:05 -9166.249306 10.2028 BFGS: 4097 21:21:07 -9167.547063 11.0100 BFGS: 4098 21:21:08 -9168.602298 11.9490 BFGS: 4099 21:21:10 -9169.080572 12.4962 BFGS: 4100 21:21:12 -9169.232397 12.3751 BFGS: 4101 21:21:13 -9169.307469 12.2077 BFGS: 4102 21:21:14 -9169.322970 12.2003 BFGS: 4103 21:21:16 -9169.334586 12.0908 BFGS: 4104 21:21:18 -9169.338431 12.1055 BFGS: 4105 21:21:19 -9169.341441 12.0748 BFGS: 4106 21:21:21 -9169.343084 12.0718 BFGS: 4107 21:21:22 -9169.344172 12.0705 BFGS: 4108 21:21:23 -9169.344702 12.0724 BFGS: 4109 21:21:25 -9169.345036 12.0811 BFGS: 4110 21:21:27 -9169.345234 12.0857 BFGS: 4111 21:21:28 -9169.345579 12.0980 BFGS: 4112 21:21:30 -9169.346145 12.1106 BFGS: 4113 21:21:31 -9169.347581 12.1362 BFGS: 4114 21:21:32 -9169.350792 12.1712 BFGS: 4115 21:21:33 -9169.358453 12.2260 BFGS: 4116 21:21:34 -9169.376118 12.2958 BFGS: 4117 21:21:36 -9169.415714 12.3770 BFGS: 4118 21:21:37 -9169.496250 12.4248 BFGS: 4119 21:21:38 -9169.633290 12.3687 BFGS: 4120 21:21:39 -9169.789849 12.1476 BFGS: 4121 21:21:40 -9169.886460 11.9110 BFGS: 4122 21:21:41 -9169.915228 11.8099 BFGS: 4123 21:21:43 -9169.920638 11.8149 BFGS: 4124 21:21:44 -9169.921858 11.8368 BFGS: 4125 21:21:45 -9169.922225 11.8507 BFGS: 4126 21:21:46 -9169.922364 11.8552 BFGS: 4127 21:21:46 -9169.922448 11.8554 BFGS: 4128 21:21:47 -9169.922489 11.8547 BFGS: 4129 21:21:48 -9169.922514 11.8525 BFGS: 4130 21:21:49 -9169.922524 11.8517 BFGS: 4131 21:21:50 -9169.922529 11.8500 BFGS: 4132 21:21:51 -9169.922529 11.8501 BFGS: 4133 21:21:52 -9169.922530 11.8499 BFGS: 4134 21:21:53 -9169.922530 11.8499 BFGS: 4135 21:21:54 -9169.922530 11.8498 BFGS: 4136 21:21:55 -9169.922530 11.8497 BFGS: 4137 21:21:56 -9169.922530 11.8496 BFGS: 4138 21:21:57 -9169.922532 11.8493 BFGS: 4139 21:22:00 -9169.922534 11.8490 BFGS: 4140 21:22:00 -9169.922542 11.8486 BFGS: 4141 21:22:02 -9169.922560 11.8481 BFGS: 4142 21:22:03 -9169.922608 11.8474 BFGS: 4143 21:22:04 -9169.922729 11.8466 BFGS: 4144 21:22:05 -9169.923037 11.8460 BFGS: 4145 21:22:06 -9169.923824 11.8459 BFGS: 4146 21:22:07 -9169.925831 11.8471 BFGS: 4147 21:22:08 -9169.930953 11.8509 BFGS: 4148 21:22:09 -9169.944042 11.8596 BFGS: 4149 21:22:10 -9169.977440 11.8744 BFGS: 4150 21:22:11 -9170.061940 11.9027 BFGS: 4151 21:22:13 -9170.279423 11.9479 BFGS: 4152 21:22:14 -9170.824305 12.0017 BFGS: 4153 21:22:15 -9172.175963 12.0244 BFGS: 4154 21:22:17 -9175.208240 11.8224 BFGS: 4155 21:22:18 -9179.385418 11.1331 BFGS: 4156 21:22:19 -9183.243592 10.2463 BFGS: 4157 21:22:20 -9187.060769 9.3308 BFGS: 4158 21:22:22 -9190.765556 8.3772 BFGS: 4159 21:22:23 -9194.128533 7.4072 BFGS: 4160 21:22:24 -9196.918637 6.4944 BFGS: 4161 21:22:25 -9198.977716 5.6202 BFGS: 4162 21:22:26 -9200.305647 5.2314 BFGS: 4163 21:22:26 -9200.938265 5.5200 BFGS: 4164 21:22:27 -9201.036885 5.8103 BFGS: 4165 21:22:29 -9201.046122 5.9408 BFGS: 4166 21:22:30 -9201.070780 5.8372 BFGS: 4167 21:22:31 -9201.078274 5.7938 BFGS: 4168 21:22:32 -9201.085514 5.7344 BFGS: 4169 21:22:33 -9201.087200 5.7278 BFGS: 4170 21:22:34 -9201.088541 5.7335 BFGS: 4171 21:22:35 -9201.089357 5.7469 BFGS: 4172 21:22:36 -9201.089862 5.7647 BFGS: 4173 21:22:36 -9201.090122 5.7683 BFGS: 4174 21:22:37 -9201.090272 5.7764 BFGS: 4175 21:22:38 -9201.090335 5.7746 BFGS: 4176 21:22:39 -9201.090369 5.7752 BFGS: 4177 21:22:40 -9201.090382 5.7744 BFGS: 4178 21:22:42 -9201.090390 5.7744 BFGS: 4179 21:22:42 -9201.090393 5.7741 BFGS: 4180 21:22:44 -9201.090395 5.7744 BFGS: 4181 21:22:45 -9201.090396 5.7743 BFGS: 4182 21:22:46 -9201.090396 5.7745 BFGS: 4183 21:22:47 -9201.090396 5.7746 BFGS: 4184 21:22:47 -9201.090397 5.7747 BFGS: 4185 21:22:48 -9201.090397 5.7749 BFGS: 4186 21:22:49 -9201.090398 5.7752 BFGS: 4187 21:22:51 -9201.090401 5.7755 BFGS: 4188 21:22:52 -9201.090407 5.7758 BFGS: 4189 21:22:54 -9201.090421 5.7762 BFGS: 4190 21:22:55 -9201.090457 5.7765 BFGS: 4191 21:22:57 -9201.090545 5.7765 BFGS: 4192 21:22:58 -9201.090766 5.7758 BFGS: 4193 21:22:58 -9201.091324 5.7737 BFGS: 4194 21:23:00 -9201.092738 5.7688 BFGS: 4195 21:23:01 -9201.096345 5.7582 BFGS: 4196 21:23:02 -9201.105600 5.7367 BFGS: 4197 21:23:03 -9201.129371 5.6900 BFGS: 4198 21:23:04 -9201.188873 5.6100 BFGS: 4199 21:23:05 -9201.342221 5.4232 BFGS: 4200 21:23:06 -9201.726092 5.0943 BFGS: 4201 21:23:07 -9202.602546 5.3869 BFGS: 4202 21:23:08 -9203.952411 5.4452 BFGS: 4203 21:23:09 -9205.672240 4.6597 BFGS: 4204 21:23:10 -9207.402518 3.3254 BFGS: 4205 21:23:11 -9208.309077 2.5641 BFGS: 4206 21:23:12 -9208.415143 2.1962 BFGS: 4207 21:23:12 -9208.434772 1.9066 BFGS: 4208 21:23:13 -9208.436797 1.8591 BFGS: 4209 21:23:14 -9208.438339 1.8155 BFGS: 4210 21:23:15 -9208.438966 1.8127 BFGS: 4211 21:23:16 -9208.439361 1.8148 BFGS: 4212 21:23:17 -9208.439487 1.8190 BFGS: 4213 21:23:19 -9208.439598 1.8252 BFGS: 4214 21:23:20 -9208.439623 1.8253 BFGS: 4215 21:23:20 -9208.439712 1.8242 BFGS: 4216 21:23:22 -9208.439842 1.8212 BFGS: 4217 21:23:23 -9208.440213 1.8159 BFGS: 4218 21:23:23 -9208.441081 1.8055 BFGS: 4219 21:23:24 -9208.443334 1.7900 BFGS: 4220 21:23:25 -9208.449009 1.7586 BFGS: 4221 21:23:26 -9208.463452 1.7065 BFGS: 4222 21:23:27 -9208.499270 2.0465 BFGS: 4223 21:23:28 -9208.583078 2.6679 BFGS: 4224 21:23:30 -9208.751820 3.1842 BFGS: 4225 21:23:31 -9208.991681 3.0038 BFGS: 4226 21:23:32 -9209.189467 1.8018 BFGS: 4227 21:23:33 -9209.251175 0.6912 BFGS: 4228 21:23:34 -9209.258854 0.5538 BFGS: 4229 21:23:35 -9209.259279 0.5779 BFGS: 4230 21:23:36 -9209.259343 0.5837 BFGS: 4231 21:23:37 -9209.259383 0.5852 BFGS: 4232 21:23:38 -9209.259403 0.5846 BFGS: 4233 21:23:39 -9209.259412 0.5833 BFGS: 4234 21:23:40 -9209.259416 0.5825 BFGS: 4235 21:23:41 -9209.259418 0.5815 BFGS: 4236 21:23:41 -9209.259418 0.5814 BFGS: 4237 21:23:42 -9209.259418 0.5813 BFGS: 4238 21:23:44 -9209.259419 0.5813 BFGS: 4239 21:23:45 -9209.259419 0.5815 BFGS: 4240 21:23:46 -9209.259421 0.5817 BFGS: 4241 21:23:46 -9209.259425 0.5822 BFGS: 4242 21:23:47 -9209.259436 0.5829 BFGS: 4243 21:23:48 -9209.259463 0.5839 BFGS: 4244 21:23:49 -9209.259535 0.5854 BFGS: 4245 21:23:50 -9209.259723 0.5871 BFGS: 4246 21:23:50 -9209.260208 0.5881 BFGS: 4247 21:23:51 -9209.261453 0.5849 BFGS: 4248 21:23:52 -9209.264552 0.5678 BFGS: 4249 21:23:52 -9209.271729 0.5156 BFGS: 4250 21:23:53 -9209.285535 0.3842 BFGS: 4251 21:23:54 -9209.303151 0.3630 BFGS: 4252 21:23:55 -9209.314515 0.2055 BFGS: 4253 21:23:56 -9209.317175 0.0804 BFGS: 4254 21:23:57 -9209.317379 0.0785 BFGS: 4255 21:23:58 -9209.317385 0.0796 BFGS: 4256 21:23:59 -9209.317385 0.0793 BFGS: 4257 21:24:00 -9209.317386 0.0805 BFGS: 4258 21:24:00 -9209.317386 0.0809 BFGS: 4259 21:24:01 -9209.317386 0.0813 BFGS: 4260 21:24:02 -9209.317386 0.0815 BFGS: 4261 21:24:03 -9209.317386 0.0819 BFGS: 4262 21:24:04 -9209.317386 0.0825 BFGS: 4263 21:24:05 -9209.317387 0.0833 BFGS: 4264 21:24:06 -9209.317388 0.0845 BFGS: 4265 21:24:07 -9209.317391 0.0862 BFGS: 4266 21:24:08 -9209.317400 0.0884 BFGS: 4267 21:24:09 -9209.317421 0.0908 BFGS: 4268 21:24:10 -9209.317475 0.0923 BFGS: 4269 21:24:10 -9209.317599 0.0893 BFGS: 4270 21:24:11 -9209.317840 0.0740 BFGS: 4271 21:24:12 -9209.318163 0.0630 BFGS: 4272 21:24:13 -9209.318386 0.0348 BFGS: 4273 21:24:14 -9209.318442 0.0079 BFGS: 4274 21:24:15 -9209.318447 0.0012 BFGS: 4275 21:24:16 -9209.318447 0.0005 BFGS: 4276 21:24:17 -9209.318447 0.0002 BFGS: 4277 21:24:17 -9209.318447 0.0000 BFGS: 4278 21:24:18 -9209.318447 0.0000 BFGS: 4279 21:24:19 -9209.318447 0.0000 BFGS: 4280 21:24:20 -9209.318447 0.0000 BFGS: 4281 21:24:21 -9209.318447 0.0000 BFGS: 4282 21:24:22 -9209.318447 0.0000 BFGS: 4283 21:24:24 -9209.318447 0.0000 BFGS: 4284 21:24:24 -9209.318447 0.0000 BFGS: 4285 21:24:25 -9209.318447 0.0000 BFGS: 4286 21:24:26 -9209.318447 0.0000 Minimization converged after 4286 steps. Maximum force component: 1.573053358709317e-08 eV/Angstrom Maximum stress component: 6.533708630833147e-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 = [[3.05736559e-01 0.00000000e+00 3.13233246e-30] [6.94263441e-01 0.00000000e+00 5.00000000e-01] [8.05736559e-01 5.00000000e-01 3.08148791e-30] [1.94263441e-01 5.00000000e-01 5.00000000e-01] [8.07559732e-17 6.83158774e-02 2.50000000e-01] [8.07559732e-17 9.31684123e-01 7.50000000e-01] [5.00000000e-01 5.68315877e-01 2.50000000e-01] [5.00000000e-01 4.31684123e-01 7.50000000e-01] [8.11974895e-01 5.36135823e-01 7.38602217e-01] [1.88025105e-01 4.63864177e-01 2.38602217e-01] [1.88025105e-01 5.36135823e-01 7.61397783e-01] [8.11974895e-01 4.63864177e-01 2.61397783e-01] [3.11974895e-01 3.61358228e-02 7.38602217e-01] [6.88025105e-01 9.63864177e-01 2.38602217e-01] [6.88025105e-01 3.61358228e-02 7.61397783e-01] [3.11974895e-01 9.63864177e-01 2.61397783e-01] [5.09029051e-01 6.20414084e-01 9.42578502e-01] [4.90970949e-01 3.79585916e-01 4.42578502e-01] [4.90970949e-01 6.20414084e-01 5.57421498e-01] [5.09029051e-01 3.79585916e-01 5.74214978e-02] [9.02905137e-03 1.20414084e-01 9.42578502e-01] [9.90970949e-01 8.79585916e-01 4.42578502e-01] [9.90970949e-01 1.20414084e-01 5.57421498e-01] [9.02905137e-03 8.79585916e-01 5.74214978e-02] [1.34155845e-01 1.89955811e-01 9.82926783e-01] [8.65844155e-01 8.10044189e-01 4.82926783e-01] [8.65844155e-01 1.89955811e-01 5.17073217e-01] [1.34155845e-01 8.10044189e-01 1.70732168e-02] [6.34155845e-01 6.89955811e-01 9.82926783e-01] [3.65844155e-01 3.10044189e-01 4.82926783e-01] [3.65844155e-01 6.89955811e-01 5.17073217e-01] [6.34155845e-01 3.10044189e-01 1.70732168e-02] [1.27109675e-01 2.02930518e-01 7.65126993e-01] [8.72890325e-01 7.97069482e-01 2.65126993e-01] [8.72890325e-01 2.02930518e-01 7.34873007e-01] [1.27109675e-01 7.97069482e-01 2.34873007e-01] [6.27109675e-01 7.02930518e-01 7.65126993e-01] [3.72890325e-01 2.97069482e-01 2.65126993e-01] [3.72890325e-01 7.02930518e-01 7.34873007e-01] [6.27109675e-01 2.97069482e-01 2.34873007e-01] [7.26125048e-01 6.26042175e-01 8.65151416e-01] [2.73874952e-01 3.73957825e-01 3.65151416e-01] [2.73874952e-01 6.26042175e-01 6.34848584e-01] [7.26125048e-01 3.73957825e-01 1.34848584e-01] [2.26125048e-01 1.26042175e-01 8.65151416e-01] [7.73874952e-01 8.73957825e-01 3.65151416e-01] [7.73874952e-01 1.26042175e-01 6.34848584e-01] [2.26125048e-01 8.73957825e-01 1.34848584e-01] [1.92243543e-01 1.13894032e-01 9.65836583e-01] [8.07756457e-01 8.86105968e-01 4.65836583e-01] [8.07756457e-01 1.13894032e-01 5.34163417e-01] [1.92243543e-01 8.86105968e-01 3.41634174e-02] [6.92243543e-01 6.13894032e-01 9.65836583e-01] [3.07756457e-01 3.86105968e-01 4.65836583e-01] [3.07756457e-01 6.13894032e-01 5.34163417e-01] [6.92243543e-01 3.86105968e-01 3.41634174e-02] [5.92457191e-01 6.43245501e-01 6.80149607e-01] [4.07542809e-01 3.56754499e-01 1.80149607e-01] [4.07542809e-01 6.43245501e-01 8.19850393e-01] [5.92457191e-01 3.56754499e-01 3.19850393e-01] 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-5.64363506e-10] [-4.87055907e-09 4.09150396e-09 5.64363506e-10] [ 4.87055907e-09 -4.09150396e-09 5.64363506e-10] [ 4.87055907e-09 4.09150396e-09 -5.64363506e-10] [-4.87055907e-09 -4.09150396e-09 -5.64363506e-10] [-4.87055907e-09 4.09150396e-09 5.64363506e-10] [ 4.87055907e-09 -4.09150396e-09 5.64363506e-10] [ 4.22649595e-09 -5.23342562e-10 2.62636221e-09] [-4.22649595e-09 5.23342562e-10 2.62636221e-09] [-4.22649595e-09 -5.23342562e-10 -2.62636221e-09] [ 4.22649595e-09 5.23342562e-10 -2.62636221e-09] [ 4.22649595e-09 -5.23342562e-10 2.62636221e-09] [-4.22649595e-09 5.23342562e-10 2.62636221e-09] [-4.22649595e-09 -5.23342562e-10 -2.62636221e-09] [ 4.22649595e-09 5.23342562e-10 -2.62636221e-09] [ 2.75935543e-09 4.55330817e-09 -3.31220156e-09] [-2.75935543e-09 -4.55330817e-09 -3.31220156e-09] [-2.75935543e-09 4.55330817e-09 3.31220156e-09] [ 2.75935543e-09 -4.55330817e-09 3.31220156e-09] [ 2.75935543e-09 4.55330817e-09 -3.31220156e-09] [-2.75935543e-09 -4.55330817e-09 -3.31220156e-09] [-2.75935543e-09 4.55330817e-09 3.31220156e-09] [ 2.75935543e-09 -4.55330817e-09 3.31220156e-09] [ 2.90747354e-10 7.36905228e-10 -7.87094155e-09] [-2.90747354e-10 -7.36905228e-10 -7.87094155e-09] [-2.90747354e-10 7.36905228e-10 7.87094155e-09] [ 2.90747354e-10 -7.36905228e-10 7.87094155e-09] [ 2.90747354e-10 7.36905228e-10 -7.87094155e-09] [-2.90747354e-10 -7.36905228e-10 -7.87094155e-09] [-2.90747354e-10 7.36905228e-10 7.87094155e-09] [ 2.90747354e-10 -7.36905228e-10 7.87094155e-09] [-1.30864363e-08 -1.69327818e-09 1.95717459e-09] [ 1.30864363e-08 1.69327818e-09 1.95717459e-09] [ 1.30864363e-08 -1.69327818e-09 -1.95717459e-09] [-1.30864363e-08 1.69327818e-09 -1.95717459e-09] [-1.30864363e-08 -1.69327818e-09 1.95717459e-09] [ 1.30864363e-08 1.69327818e-09 1.95717459e-09] [ 1.30864363e-08 -1.69327818e-09 -1.95717459e-09] [-1.30864363e-08 1.69327818e-09 -1.95717459e-09] [ 2.42711058e-09 -3.27490879e-09 -3.40417191e-09] [-2.42711058e-09 3.27490879e-09 -3.40417191e-09] [-2.42711058e-09 -3.27490879e-09 3.40417191e-09] [ 2.42711058e-09 3.27490879e-09 3.40417191e-09] [ 2.42711058e-09 -3.27490879e-09 -3.40417191e-09] [-2.42711058e-09 3.27490879e-09 -3.40417191e-09] [-2.42711058e-09 -3.27490879e-09 3.40417191e-09] [ 2.42711058e-09 3.27490879e-09 3.40417191e-09] [-3.82838560e-09 -1.78842532e-09 -8.03943366e-09] [ 3.82838560e-09 1.78842532e-09 -8.03943366e-09] [ 3.82838560e-09 -1.78842532e-09 8.03943366e-09] [-3.82838560e-09 1.78842532e-09 8.03943366e-09] [-3.82838560e-09 -1.78842532e-09 -8.03943366e-09] [ 3.82838560e-09 1.78842532e-09 -8.03943366e-09] [ 3.82838560e-09 -1.78842532e-09 8.03943366e-09] [-3.82838560e-09 1.78842532e-09 8.03943366e-09] [-1.32606335e-09 9.26212276e-09 2.32923286e-09] [ 1.32606335e-09 -9.26212276e-09 2.32923286e-09] [ 1.32606335e-09 9.26212276e-09 -2.32923286e-09] [-1.32606335e-09 -9.26212276e-09 -2.32923286e-09] [-1.32606335e-09 9.26212276e-09 2.32923286e-09] [ 1.32606335e-09 -9.26212276e-09 2.32923286e-09] [ 1.32606335e-09 9.26212276e-09 -2.32923286e-09] [-1.32606335e-09 -9.26212276e-09 -2.32923286e-09] [-7.28307597e-09 -3.32285340e-09 5.12931070e-09] [ 7.28307597e-09 3.32285340e-09 5.12931070e-09] [ 7.28307597e-09 -3.32285340e-09 -5.12931070e-09] [-7.28307597e-09 3.32285340e-09 -5.12931070e-09] [-7.28307597e-09 -3.32285340e-09 5.12931070e-09] [ 7.28307597e-09 3.32285340e-09 5.12931070e-09] [ 7.28307597e-09 -3.32285340e-09 -5.12931070e-09] [-7.28307597e-09 3.32285340e-09 -5.12931070e-09] [ 1.59138268e-09 -9.54140788e-09 1.24104062e-08] [-1.59138268e-09 9.54140788e-09 1.24104062e-08] [-1.59138268e-09 -9.54140788e-09 -1.24104062e-08] [ 1.59138268e-09 9.54140788e-09 -1.24104062e-08] [ 1.59138268e-09 -9.54140788e-09 1.24104062e-08] [-1.59138268e-09 9.54140788e-09 1.24104062e-08] [-1.59138268e-09 -9.54140788e-09 -1.24104062e-08] [ 1.59138268e-09 9.54140788e-09 -1.24104062e-08] [-9.56702573e-09 -7.49685706e-09 4.72709500e-09] [ 9.56702573e-09 7.49685706e-09 4.72709500e-09] [ 9.56702573e-09 -7.49685706e-09 -4.72709500e-09] [-9.56702573e-09 7.49685706e-09 -4.72709500e-09] [-9.56702573e-09 -7.49685706e-09 4.72709500e-09] [ 9.56702573e-09 7.49685706e-09 4.72709500e-09] [ 9.56702573e-09 -7.49685706e-09 -4.72709500e-09] [-9.56702573e-09 7.49685706e-09 -4.72709500e-09] [-1.41697373e-09 -9.55150062e-10 -1.96489378e-09] [ 1.41697373e-09 9.55150062e-10 -1.96489378e-09] [ 1.41697373e-09 -9.55150062e-10 1.96489378e-09] [-1.41697373e-09 9.55150062e-10 1.96489378e-09] [-1.41697373e-09 -9.55150062e-10 -1.96489378e-09] [ 1.41697373e-09 9.55150062e-10 -1.96489378e-09] [ 1.41697373e-09 -9.55150062e-10 1.96489378e-09] [-1.41697373e-09 9.55150062e-10 1.96489378e-09] [-8.77192500e-10 5.11580625e-28 0.00000000e+00] [ 8.77192500e-10 0.00000000e+00 0.00000000e+00] [-8.77192500e-10 2.55790313e-28 0.00000000e+00] [ 8.77192500e-10 -1.27895156e-28 0.00000000e+00] [ 7.54733423e-28 -2.78627578e-09 -5.32689635e-28] [ 0.00000000e+00 2.78627578e-09 -1.06537927e-27] [ 3.77366712e-28 -2.78627578e-09 -5.32689635e-28] [ 0.00000000e+00 2.78627578e-09 -1.06537927e-27] [ 1.68285459e-09 -4.62152282e-09 -2.05305956e-09] [-1.68285459e-09 4.62152282e-09 -2.05305956e-09] [-1.68285459e-09 -4.62152282e-09 2.05305956e-09] [ 1.68285459e-09 4.62152282e-09 2.05305956e-09] [ 1.68285459e-09 -4.62152282e-09 -2.05305956e-09] [-1.68285459e-09 4.62152282e-09 -2.05305956e-09] [-1.68285459e-09 -4.62152282e-09 2.05305956e-09] [ 1.68285459e-09 4.62152282e-09 2.05305956e-09] [-4.43141809e-09 1.24025414e-08 -2.35630862e-09] [ 4.43141809e-09 -1.24025414e-08 -2.35630862e-09] [ 4.43141809e-09 1.24025414e-08 2.35630862e-09] [-4.43141809e-09 -1.24025414e-08 2.35630862e-09] [-4.43141809e-09 1.24025414e-08 -2.35630862e-09] [ 4.43141809e-09 -1.24025414e-08 -2.35630862e-09] [ 4.43141809e-09 1.24025414e-08 2.35630862e-09] [-4.43141809e-09 -1.24025414e-08 2.35630862e-09]] stress = [ 5.54882402e-10 -6.53370863e-10 -1.96951740e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -47.96520024451552 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0