element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 09:34:56 -1270.713161 2.894680 BFGS: 1 09:34:56 -1273.406199 2.483054 BFGS: 2 09:34:57 -1274.798236 0.828012 BFGS: 3 09:34:57 -1275.385294 0.714048 BFGS: 4 09:34:58 -1275.929345 0.856251 BFGS: 5 09:35:01 -1276.275530 0.540005 BFGS: 6 09:35:03 -1276.557968 0.363614 BFGS: 7 09:35:05 -1276.840342 0.389314 BFGS: 8 09:35:07 -1276.992842 0.328914 BFGS: 9 09:35:09 -1277.039631 0.346519 BFGS: 10 09:35:11 -1277.056482 0.358128 BFGS: 11 09:35:13 -1277.077397 0.367264 BFGS: 12 09:35:14 -1277.104921 0.374971 BFGS: 13 09:35:16 -1277.133511 0.378168 BFGS: 14 09:35:17 -1277.158620 0.378402 BFGS: 15 09:35:18 -1277.183185 0.378041 BFGS: 16 09:35:19 -1277.208049 0.377803 BFGS: 17 09:35:20 -1277.233438 0.377567 BFGS: 18 09:35:21 -1277.259384 0.377075 BFGS: 19 09:35:22 -1277.285870 0.376217 BFGS: 20 09:35:23 -1277.312869 0.374975 BFGS: 21 09:35:24 -1277.340347 0.373385 BFGS: 22 09:35:26 -1277.368264 0.371495 BFGS: 23 09:35:27 -1277.396579 0.369352 BFGS: 24 09:35:29 -1277.425247 0.366997 BFGS: 25 09:35:31 -1277.454226 0.364464 BFGS: 26 09:35:33 -1277.483476 0.361781 BFGS: 27 09:35:35 -1277.512957 0.358968 BFGS: 28 09:35:36 -1277.542633 0.356045 BFGS: 29 09:35:39 -1277.572467 0.353027 BFGS: 30 09:35:40 -1277.602427 0.349925 BFGS: 31 09:35:42 -1277.632481 0.346749 BFGS: 32 09:35:44 -1277.662600 0.343509 BFGS: 33 09:35:45 -1277.692755 0.340213 BFGS: 34 09:35:47 -1277.722919 0.336865 BFGS: 35 09:35:48 -1277.753067 0.333473 BFGS: 36 09:35:51 -1277.783174 0.330041 BFGS: 37 09:35:53 -1277.813218 0.326574 BFGS: 38 09:35:54 -1277.843177 0.323075 BFGS: 39 09:35:55 -1277.873029 0.319547 BFGS: 40 09:35:56 -1277.902756 0.315995 BFGS: 41 09:35:57 -1277.932338 0.312421 BFGS: 42 09:35:57 -1277.961759 0.308827 BFGS: 43 09:35:58 -1277.991003 0.305215 BFGS: 44 09:35:59 -1278.020053 0.301589 BFGS: 45 09:36:00 -1278.048895 0.297949 BFGS: 46 09:36:02 -1278.077516 0.294297 BFGS: 47 09:36:03 -1278.105903 0.290635 BFGS: 48 09:36:04 -1278.134045 0.286964 BFGS: 49 09:36:05 -1278.161930 0.283286 BFGS: 50 09:36:06 -1278.189549 0.279602 BFGS: 51 09:36:08 -1278.216892 0.275912 BFGS: 52 09:36:09 -1278.243951 0.272218 BFGS: 53 09:36:10 -1278.270717 0.268521 BFGS: 54 09:36:12 -1278.297183 0.264821 BFGS: 55 09:36:15 -1278.323342 0.261119 BFGS: 56 09:36:17 -1278.349188 0.257416 BFGS: 57 09:36:18 -1278.374716 0.253712 BFGS: 58 09:36:19 -1278.399920 0.250008 BFGS: 59 09:36:21 -1278.424795 0.246305 BFGS: 60 09:36:22 -1278.449337 0.242602 BFGS: 61 09:36:23 -1278.473543 0.238901 BFGS: 62 09:36:24 -1278.497408 0.235202 BFGS: 63 09:36:25 -1278.520929 0.231504 BFGS: 64 09:36:26 -1278.544104 0.227809 BFGS: 65 09:36:27 -1278.566930 0.224117 BFGS: 66 09:36:28 -1278.589403 0.220428 BFGS: 67 09:36:29 -1278.611524 0.216741 BFGS: 68 09:36:30 -1278.633288 0.213058 BFGS: 69 09:36:31 -1278.654695 0.209379 BFGS: 70 09:36:32 -1278.675744 0.205704 BFGS: 71 09:36:33 -1278.696432 0.202032 BFGS: 72 09:36:34 -1278.716759 0.198364 BFGS: 73 09:36:35 -1278.736724 0.194701 BFGS: 74 09:36:35 -1278.756326 0.191042 BFGS: 75 09:36:37 -1278.775564 0.187388 BFGS: 76 09:36:38 -1278.794438 0.183738 BFGS: 77 09:36:39 -1278.812947 0.180092 BFGS: 78 09:36:40 -1278.831091 0.176452 BFGS: 79 09:36:40 -1278.848869 0.172816 BFGS: 80 09:36:42 -1278.866281 0.169185 BFGS: 81 09:36:43 -1278.883328 0.165560 BFGS: 82 09:36:45 -1278.900008 0.161939 BFGS: 83 09:36:46 -1278.916322 0.158323 BFGS: 84 09:36:48 -1278.932271 0.154713 BFGS: 85 09:36:51 -1278.947853 0.151108 BFGS: 86 09:36:52 -1278.963070 0.147508 BFGS: 87 09:36:54 -1278.977921 0.143913 BFGS: 88 09:36:57 -1278.992407 0.140323 BFGS: 89 09:37:00 -1279.006529 0.136739 BFGS: 90 09:37:01 -1279.020285 0.133161 BFGS: 91 09:37:03 -1279.033677 0.129588 BFGS: 92 09:37:05 -1279.046705 0.126020 BFGS: 93 09:37:07 -1279.059370 0.122458 BFGS: 94 09:37:08 -1279.071671 0.118901 BFGS: 95 09:37:10 -1279.083610 0.115350 BFGS: 96 09:37:11 -1279.095187 0.111804 BFGS: 97 09:37:12 -1279.106402 0.108264 BFGS: 98 09:37:12 -1279.117255 0.104729 BFGS: 99 09:37:14 -1279.127749 0.101200 BFGS: 100 09:37:15 -1279.137882 0.097677 BFGS: 101 09:37:16 -1279.147655 0.094159 BFGS: 102 09:37:17 -1279.157069 0.090647 BFGS: 103 09:37:18 -1279.166125 0.087141 BFGS: 104 09:37:19 -1279.174823 0.083640 BFGS: 105 09:37:20 -1279.183164 0.080145 BFGS: 106 09:37:21 -1279.191148 0.076656 BFGS: 107 09:37:22 -1279.198776 0.073172 BFGS: 108 09:37:23 -1279.206049 0.069694 BFGS: 109 09:37:23 -1279.212967 0.066222 BFGS: 110 09:37:24 -1279.219531 0.062755 BFGS: 111 09:37:24 -1279.225741 0.059295 BFGS: 112 09:37:26 -1279.231599 0.055840 BFGS: 113 09:37:27 -1279.237104 0.052390 BFGS: 114 09:37:28 -1279.242258 0.048947 BFGS: 115 09:37:30 -1279.247061 0.045509 BFGS: 116 09:37:32 -1279.251513 0.042077 BFGS: 117 09:37:34 -1279.255616 0.038651 BFGS: 118 09:37:36 -1279.259371 0.035231 BFGS: 119 09:37:37 -1279.262777 0.031816 BFGS: 120 09:37:38 -1279.265836 0.028408 BFGS: 121 09:37:39 -1279.268548 0.025005 BFGS: 122 09:37:40 -1279.270914 0.021609 BFGS: 123 09:37:42 -1279.272935 0.018218 BFGS: 124 09:37:43 -1279.274612 0.014833 BFGS: 125 09:37:44 -1279.275944 0.011454 BFGS: 126 09:37:45 -1279.276934 0.008082 BFGS: 127 09:37:46 -1279.277582 0.004716 BFGS: 128 09:37:47 -1279.277888 0.001357 BFGS: 129 09:37:48 -1279.277916 0.000207 BFGS: 130 09:37:49 -1279.277916 0.000191 BFGS: 131 09:37:50 -1279.277916 0.000041 BFGS: 132 09:37:51 -1279.277916 0.000032 BFGS: 133 09:37:52 -1279.277916 0.000014 BFGS: 134 09:37:53 -1279.277916 0.000013 BFGS: 135 09:37:53 -1279.277916 0.000007 BFGS: 136 09:37:54 -1279.277916 0.000005 BFGS: 137 09:37:56 -1279.277916 0.000002 BFGS: 138 09:37:57 -1279.277916 0.000001 BFGS: 139 09:37:58 -1279.277916 0.000001 BFGS: 140 09:37:59 -1279.277916 0.000001 BFGS: 141 09:38:00 -1279.277916 0.000001 BFGS: 142 09:38:01 -1279.277916 0.000000 BFGS: 143 09:38:02 -1279.277916 0.000000 BFGS: 144 09:38:03 -1279.277916 0.000000 BFGS: 145 09:38:04 -1279.277916 0.000000 Minimization converged after 145 steps. Maximum force component: 4.1267962445909716e-09 eV/Angstrom Maximum stress component: 6.073108636280902e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.10889989 0.89110011 0.14666657] [0.10889989 0.21779977 0.14666657] [0.78220023 0.89110011 0.14666657] [0.89110011 0.10889989 0.85333343] [0.21779977 0.10889989 0.85333343] [0.89110011 0.78220023 0.85333343] [0.77556655 0.22443345 0.4799999 ] [0.77556655 0.55113311 0.4799999 ] [0.44886689 0.22443345 0.4799999 ] [0.55776678 0.44223322 0.18666677] [0.88446644 0.44223322 0.18666677] [0.55776678 0.11553356 0.18666677] [0.44223322 0.55776678 0.81333323] [0.44223322 0.88446644 0.81333323] [0.11553356 0.55776678 0.81333323] [0.22443345 0.77556655 0.5200001 ] [0.55113311 0.77556655 0.5200001 ] [0.22443345 0.44886689 0.5200001 ] [0.14929635 0.85070365 0.09894202] [0.14929635 0.29859271 0.09894202] [0.70140729 0.85070365 0.09894202] [0.85070365 0.14929635 0.90105798] [0.29859271 0.14929635 0.90105798] [0.85070365 0.70140729 0.90105798] [0.81596302 0.18403698 0.43227535] [0.81596302 0.63192604 0.43227535] [0.36807396 0.18403698 0.43227535] [0.51737031 0.48262969 0.23439132] [0.96525938 0.48262969 0.23439132] [0.51737031 0.03474062 0.23439132] [0.48262969 0.51737031 0.76560868] [0.48262969 0.96525938 0.76560868] [0.03474062 0.51737031 0.76560868] [0.18403698 0.81596302 0.56772465] [0.63192604 0.81596302 0.56772465] [0.18403698 0.36807396 0.56772465] [0.70186371 0.13051581 0.15558455] [0.86948419 0.5713479 0.15558455] [0.4286521 0.29813629 0.15558455] [0.13051581 0.70186371 0.84441545] [0.5713479 0.86948419 0.84441545] [0.29813629 0.4286521 0.84441545] [0.36853038 0.46384915 0.48891788] [0.53615085 0.90468123 0.48891788] [0.09531877 0.63146962 0.48891788] [0.79718248 0.03519705 0.17774878] [0.23801457 0.20281752 0.17774878] [0.96480295 0.76198543 0.17774878] [0.03519705 0.79718248 0.82225122] [0.20281752 0.23801457 0.82225122] [0.76198543 0.96480295 0.82225122] [0.46384915 0.36853038 0.51108212] [0.90468123 0.53615085 0.51108212] [0.63146962 0.09531877 0.51108212] [0.29813629 0.86948419 0.84441545] [0.13051581 0.4286521 0.84441545] [0.5713479 0.70186371 0.84441545] [0.86948419 0.29813629 0.15558455] [0.4286521 0.13051581 0.15558455] [0.70186371 0.5713479 0.15558455] [0.96480295 0.20281752 0.17774878] [0.79718248 0.76198543 0.17774878] [0.23801457 0.03519705 0.17774878] [0.53615085 0.63146962 0.48891788] [0.09531877 0.46384915 0.48891788] [0.36853038 0.90468123 0.48891788] [0.63146962 0.53615085 0.51108212] [0.46384915 0.09531877 0.51108212] [0.90468123 0.36853038 0.51108212] [0.20281752 0.96480295 0.82225122] [0.76198543 0.79718248 0.82225122] [0.03519705 0.23801457 0.82225122] [0.60388124 0.05340258 0.10767111] [0.94659742 0.55047866 0.10767111] [0.44952134 0.39611876 0.10767111] [0.05340258 0.60388124 0.89232889] [0.55047866 0.94659742 0.89232889] [0.39611876 0.44952134 0.89232889] [0.27054791 0.38673591 0.44100444] [0.61326409 0.883812 0.44100444] [0.116188 0.72945209 0.44100444] [0.72006925 0.93721458 0.22566223] [0.21714533 0.27993075 0.22566223] [0.06278542 0.78285467 0.22566223] [0.93721458 0.72006925 0.77433777] [0.27993075 0.21714533 0.77433777] [0.78285467 0.06278542 0.77433777] [0.38673591 0.27054791 0.55899556] [0.883812 0.61326409 0.55899556] [0.72945209 0.116188 0.55899556] [0.39611876 0.94659742 0.89232889] [0.05340258 0.44952134 0.89232889] [0.55047866 0.60388124 0.89232889] [0.94659742 0.39611876 0.10767111] [0.44952134 0.05340258 0.10767111] [0.60388124 0.55047866 0.10767111] [0.06278542 0.27993075 0.22566223] [0.72006925 0.78285467 0.22566223] [0.21714533 0.93721458 0.22566223] [0.61326409 0.72945209 0.44100444] [0.116188 0.38673591 0.44100444] [0.27054791 0.883812 0.44100444] [0.72945209 0.61326409 0.55899556] [0.38673591 0.116188 0.55899556] [0.883812 0.27054791 0.55899556] [0.27993075 0.06278542 0.77433777] [0.78285467 0.72006925 0.77433777] [0.93721458 0.21714533 0.77433777] [0.61862945 0.68399511 0.0788894 ] [0.31600489 0.93463434 0.0788894 ] [0.06536566 0.38137055 0.0788894 ] [0.68399511 0.61862945 0.9211106 ] [0.93463434 0.31600489 0.9211106 ] [0.38137055 0.06536566 0.9211106 ] [0.28529612 0.01732844 0.41222274] [0.98267156 0.26796767 0.41222274] [0.73203233 0.71470388 0.41222274] [0.35066178 0.95196278 0.25444393] [0.601301 0.64933822 0.25444393] [0.04803722 0.398699 0.25444393] [0.95196278 0.35066178 0.74555607] [0.64933822 0.601301 0.74555607] [0.398699 0.04803722 0.74555607] [0.01732844 0.28529612 0.58777726] [0.26796767 0.98267156 0.58777726] [0.71470388 0.73203233 0.58777726] [0.38137055 0.31600489 0.9211106 ] [0.68399511 0.06536566 0.9211106 ] [0.93463434 0.61862945 0.9211106 ] [0.31600489 0.38137055 0.0788894 ] [0.06536566 0.68399511 0.0788894 ] [0.61862945 0.93463434 0.0788894 ] [0.04803722 0.64933822 0.25444393] [0.35066178 0.398699 0.25444393] [0.601301 0.95196278 0.25444393] [0.98267156 0.71470388 0.41222274] [0.73203233 0.01732844 0.41222274] [0.28529612 0.26796767 0.41222274] [0.71470388 0.98267156 0.58777726] [0.01732844 0.73203233 0.58777726] [0.26796767 0.28529612 0.58777726] [0.64933822 0.04803722 0.74555607] [0.398699 0.35066178 0.74555607] [0.95196278 0.601301 0.74555607] [0.48540833 0.82038484 0.04537936] [0.17961516 0.66502349 0.04537936] [0.33497651 0.51459167 0.04537936] [0.82038484 0.48540833 0.95462064] [0.66502349 0.17961516 0.95462064] [0.51459167 0.33497651 0.95462064] [0.152075 0.15371818 0.37871269] [0.84628182 0.99835682 0.37871269] [0.00164318 0.847925 0.37871269] [0.48705151 0.81874166 0.28795397] [0.33169015 0.51294849 0.28795397] [0.18125834 0.66830985 0.28795397] [0.81874166 0.48705151 0.71204603] [0.51294849 0.33169015 0.71204603] [0.66830985 0.18125834 0.71204603] [0.15371818 0.152075 0.62128731] [0.99835682 0.84628182 0.62128731] [0.847925 0.00164318 0.62128731] [0.51459167 0.17961516 0.95462064] [0.82038484 0.33497651 0.95462064] [0.66502349 0.48540833 0.95462064] [0.17961516 0.51459167 0.04537936] [0.33497651 0.82038484 0.04537936] [0.48540833 0.66502349 0.04537936] [0.18125834 0.51294849 0.28795397] [0.48705151 0.66830985 0.28795397] [0.33169015 0.81874166 0.28795397] [0.84628182 0.847925 0.37871269] [0.00164318 0.15371818 0.37871269] [0.152075 0.99835682 0.37871269] [0.847925 0.84628182 0.62128731] [0.15371818 0.00164318 0.62128731] [0.99835682 0.152075 0.62128731] [0.51294849 0.18125834 0.71204603] [0.66830985 0.48705151 0.71204603] [0.81874166 0.33169015 0.71204603]] cellpar = Cell([[9.521570880760898, 1.028716600729869e-18, 1.7713856427863253e-37], [-4.760785440380449, 8.245922266673109, 3.171353432625729e-38], [-4.5315964847247195e-38, 1.3641514710152336e-37, 26.29771101352896]]) forces = [[-3.57391038e-09 2.06339812e-09 -9.54208490e-10] [-3.72533877e-25 -4.12679624e-09 -9.54208490e-10] [ 3.57391038e-09 2.06339812e-09 -9.54208490e-10] [ 3.57391038e-09 -2.06339812e-09 9.54208490e-10] [-3.57391038e-09 -2.06339812e-09 9.54208490e-10] [ 9.43450925e-25 4.12679624e-09 9.54208490e-10] [-3.57391038e-09 2.06339812e-09 -9.54208490e-10] [ 4.10564293e-26 -4.12679624e-09 -9.54208490e-10] [ 3.57391038e-09 2.06339812e-09 -9.54208490e-10] [ 3.57391038e-09 -2.06339812e-09 9.54208490e-10] [-3.57391038e-09 -2.06339812e-09 9.54208490e-10] [ 4.51197248e-25 4.12679624e-09 9.54208490e-10] [-3.57391038e-09 2.06339812e-09 -9.54208490e-10] [-9.43450925e-25 -4.12679624e-09 -9.54208490e-10] [ 3.57391038e-09 2.06339812e-09 -9.54208490e-10] [ 3.57391038e-09 -2.06339812e-09 9.54208490e-10] [-3.57391038e-09 -2.06339812e-09 9.54208490e-10] [ 1.35704123e-24 4.12679624e-09 9.54208490e-10] [ 4.00411524e-10 -2.31177701e-10 1.50817981e-09] [-1.14733884e-25 4.62355402e-10 1.50817981e-09] [-4.00411524e-10 -2.31177701e-10 1.50817981e-09] [-4.00411524e-10 2.31177701e-10 -1.50817981e-09] [ 4.00411524e-10 2.31177701e-10 -1.50817981e-09] [ 5.32021744e-26 -4.62355402e-10 -1.50817981e-09] [ 4.00411524e-10 -2.31177701e-10 1.50817981e-09] [-6.30350958e-26 4.62355402e-10 1.50817981e-09] [-4.00411524e-10 -2.31177701e-10 1.50817981e-09] [-4.00411524e-10 2.31177701e-10 -1.50817981e-09] [ 4.00411524e-10 2.31177701e-10 -1.50817981e-09] [ 6.30350958e-26 -4.62355402e-10 -1.50817981e-09] [ 4.00411524e-10 -2.31177701e-10 1.50817981e-09] [-6.30350958e-26 4.62355402e-10 1.50817981e-09] [-4.00411524e-10 -2.31177701e-10 1.50817981e-09] [-4.00411524e-10 2.31177701e-10 -1.50817981e-09] [ 4.00411524e-10 2.31177701e-10 -1.50817981e-09] [ 1.14733884e-25 -4.62355402e-10 -1.50817981e-09] [ 2.17207567e-09 4.33229762e-10 -1.40315052e-09] [-1.46122581e-09 1.66445783e-09 -1.40315052e-09] [-7.10849856e-10 -2.09768759e-09 -1.40315052e-09] [-7.10849856e-10 2.09768759e-09 1.40315052e-09] [ 2.17207567e-09 -4.33229762e-10 1.40315052e-09] [-1.46122581e-09 -1.66445783e-09 1.40315052e-09] [ 2.17207567e-09 4.33229762e-10 -1.40315052e-09] [-1.46122581e-09 1.66445783e-09 -1.40315052e-09] [-7.10849856e-10 -2.09768759e-09 -1.40315052e-09] [-7.10849856e-10 2.09768759e-09 1.40315052e-09] [ 2.17207567e-09 -4.33229762e-10 1.40315052e-09] [-1.46122581e-09 -1.66445783e-09 1.40315052e-09] [ 2.17207567e-09 4.33229762e-10 -1.40315052e-09] [-1.46122581e-09 1.66445783e-09 -1.40315052e-09] [-7.10849856e-10 -2.09768759e-09 -1.40315052e-09] [-7.10849856e-10 2.09768759e-09 1.40315052e-09] [ 2.17207567e-09 -4.33229762e-10 1.40315052e-09] [-1.46122581e-09 -1.66445783e-09 1.40315052e-09] [-2.17207567e-09 -4.33229762e-10 1.40315052e-09] [ 1.46122581e-09 -1.66445783e-09 1.40315052e-09] [ 7.10849856e-10 2.09768759e-09 1.40315052e-09] [ 7.10849856e-10 -2.09768759e-09 -1.40315052e-09] [-2.17207567e-09 4.33229762e-10 -1.40315052e-09] [ 1.46122581e-09 1.66445783e-09 -1.40315052e-09] [-2.17207567e-09 -4.33229762e-10 1.40315052e-09] [ 1.46122581e-09 -1.66445783e-09 1.40315052e-09] [ 7.10849856e-10 2.09768759e-09 1.40315052e-09] [ 7.10849856e-10 -2.09768759e-09 -1.40315052e-09] [-2.17207567e-09 4.33229762e-10 -1.40315052e-09] [ 1.46122581e-09 1.66445783e-09 -1.40315052e-09] [-2.17207567e-09 -4.33229762e-10 1.40315052e-09] [ 1.46122581e-09 -1.66445783e-09 1.40315052e-09] [ 7.10849856e-10 2.09768759e-09 1.40315052e-09] [ 7.10849856e-10 -2.09768759e-09 -1.40315052e-09] [-2.17207567e-09 4.33229762e-10 -1.40315052e-09] [ 1.46122581e-09 1.66445783e-09 -1.40315052e-09] [-1.37022215e-09 2.22405088e-10 1.09200531e-09] [ 4.92502621e-10 -1.29784974e-09 1.09200531e-09] [ 8.77719533e-10 1.07544465e-09 1.09200531e-09] [ 8.77719533e-10 -1.07544465e-09 -1.09200531e-09] [-1.37022215e-09 -2.22405088e-10 -1.09200531e-09] [ 4.92502621e-10 1.29784974e-09 -1.09200531e-09] [-1.37022215e-09 2.22405088e-10 1.09200531e-09] [ 4.92502621e-10 -1.29784974e-09 1.09200531e-09] [ 8.77719533e-10 1.07544465e-09 1.09200531e-09] [ 8.77719533e-10 -1.07544465e-09 -1.09200531e-09] [-1.37022215e-09 -2.22405088e-10 -1.09200531e-09] [ 4.92502621e-10 1.29784974e-09 -1.09200531e-09] [-1.37022215e-09 2.22405088e-10 1.09200531e-09] [ 4.92502621e-10 -1.29784974e-09 1.09200531e-09] [ 8.77719533e-10 1.07544465e-09 1.09200531e-09] [ 8.77719533e-10 -1.07544465e-09 -1.09200531e-09] [-1.37022215e-09 -2.22405088e-10 -1.09200531e-09] [ 4.92502621e-10 1.29784974e-09 -1.09200531e-09] [ 1.37022215e-09 -2.22405088e-10 -1.09200531e-09] [-4.92502621e-10 1.29784974e-09 -1.09200531e-09] [-8.77719533e-10 -1.07544465e-09 -1.09200531e-09] [-8.77719533e-10 1.07544465e-09 1.09200531e-09] [ 1.37022215e-09 2.22405088e-10 1.09200531e-09] [-4.92502621e-10 -1.29784974e-09 1.09200531e-09] [ 1.37022215e-09 -2.22405088e-10 -1.09200531e-09] [-4.92502621e-10 1.29784974e-09 -1.09200531e-09] [-8.77719533e-10 -1.07544465e-09 -1.09200531e-09] [-8.77719533e-10 1.07544465e-09 1.09200531e-09] [ 1.37022215e-09 2.22405088e-10 1.09200531e-09] [-4.92502621e-10 -1.29784974e-09 1.09200531e-09] [ 1.37022215e-09 -2.22405088e-10 -1.09200531e-09] [-4.92502621e-10 1.29784974e-09 -1.09200531e-09] [-8.77719533e-10 -1.07544465e-09 -1.09200531e-09] [-8.77719533e-10 1.07544465e-09 1.09200531e-09] [ 1.37022215e-09 2.22405088e-10 1.09200531e-09] [-4.92502621e-10 -1.29784974e-09 1.09200531e-09] [ 1.18488525e-10 -2.87924083e-09 -3.31141783e-09] [ 2.43425144e-09 1.54223449e-09 -3.31141783e-09] [-2.55273997e-09 1.33700634e-09 -3.31141783e-09] [-2.55273997e-09 -1.33700634e-09 3.31141783e-09] [ 1.18488525e-10 2.87924083e-09 3.31141783e-09] [ 2.43425144e-09 -1.54223449e-09 3.31141783e-09] [ 1.18488525e-10 -2.87924083e-09 -3.31141783e-09] [ 2.43425144e-09 1.54223449e-09 -3.31141783e-09] [-2.55273997e-09 1.33700634e-09 -3.31141783e-09] [-2.55273997e-09 -1.33700634e-09 3.31141783e-09] [ 1.18488525e-10 2.87924083e-09 3.31141783e-09] [ 2.43425144e-09 -1.54223449e-09 3.31141783e-09] [ 1.18488525e-10 -2.87924083e-09 -3.31141783e-09] [ 2.43425144e-09 1.54223449e-09 -3.31141783e-09] [-2.55273997e-09 1.33700634e-09 -3.31141783e-09] [-2.55273997e-09 -1.33700634e-09 3.31141783e-09] [ 1.18488525e-10 2.87924083e-09 3.31141783e-09] [ 2.43425144e-09 -1.54223449e-09 3.31141783e-09] [-1.18488525e-10 2.87924083e-09 3.31141783e-09] [-2.43425144e-09 -1.54223449e-09 3.31141783e-09] [ 2.55273997e-09 -1.33700634e-09 3.31141783e-09] [ 2.55273997e-09 1.33700634e-09 -3.31141783e-09] [-1.18488525e-10 -2.87924083e-09 -3.31141783e-09] [-2.43425144e-09 1.54223449e-09 -3.31141783e-09] [-1.18488525e-10 2.87924083e-09 3.31141783e-09] [-2.43425144e-09 -1.54223449e-09 3.31141783e-09] [ 2.55273997e-09 -1.33700634e-09 3.31141783e-09] [ 2.55273997e-09 1.33700634e-09 -3.31141783e-09] [-1.18488525e-10 -2.87924083e-09 -3.31141783e-09] [-2.43425144e-09 1.54223449e-09 -3.31141783e-09] [-1.18488525e-10 2.87924083e-09 3.31141783e-09] [-2.43425144e-09 -1.54223449e-09 3.31141783e-09] [ 2.55273997e-09 -1.33700634e-09 3.31141783e-09] [ 2.55273997e-09 1.33700634e-09 -3.31141783e-09] [-1.18488525e-10 -2.87924083e-09 -3.31141783e-09] [-2.43425144e-09 1.54223449e-09 -3.31141783e-09] [-7.76968559e-10 -8.43389458e-10 5.59109758e-10] [ 1.11888098e-09 -2.51179781e-10 5.59109758e-10] [-3.41912417e-10 1.09456924e-09 5.59109758e-10] [-3.41912417e-10 -1.09456924e-09 -5.59109758e-10] [-7.76968559e-10 8.43389458e-10 -5.59109758e-10] [ 1.11888098e-09 2.51179781e-10 -5.59109758e-10] [-7.76968559e-10 -8.43389458e-10 5.59109758e-10] [ 1.11888098e-09 -2.51179781e-10 5.59109758e-10] [-3.41912417e-10 1.09456924e-09 5.59109758e-10] [-3.41912417e-10 -1.09456924e-09 -5.59109758e-10] [-7.76968559e-10 8.43389458e-10 -5.59109758e-10] [ 1.11888098e-09 2.51179781e-10 -5.59109758e-10] [-7.76968559e-10 -8.43389458e-10 5.59109758e-10] [ 1.11888098e-09 -2.51179781e-10 5.59109758e-10] [-3.41912417e-10 1.09456924e-09 5.59109758e-10] [-3.41912417e-10 -1.09456924e-09 -5.59109758e-10] [-7.76968559e-10 8.43389458e-10 -5.59109758e-10] [ 1.11888098e-09 2.51179781e-10 -5.59109758e-10] [ 7.76968559e-10 8.43389458e-10 -5.59109758e-10] [-1.11888098e-09 2.51179781e-10 -5.59109758e-10] [ 3.41912417e-10 -1.09456924e-09 -5.59109758e-10] [ 3.41912417e-10 1.09456924e-09 5.59109758e-10] [ 7.76968559e-10 -8.43389458e-10 5.59109758e-10] [-1.11888098e-09 -2.51179781e-10 5.59109758e-10] [ 7.76968559e-10 8.43389458e-10 -5.59109758e-10] [-1.11888098e-09 2.51179781e-10 -5.59109758e-10] [ 3.41912417e-10 -1.09456924e-09 -5.59109758e-10] [ 3.41912417e-10 1.09456924e-09 5.59109758e-10] [ 7.76968559e-10 -8.43389458e-10 5.59109758e-10] [-1.11888098e-09 -2.51179781e-10 5.59109758e-10] [ 7.76968559e-10 8.43389458e-10 -5.59109758e-10] [-1.11888098e-09 2.51179781e-10 -5.59109758e-10] [ 3.41912417e-10 -1.09456924e-09 -5.59109758e-10] [ 3.41912417e-10 1.09456924e-09 5.59109758e-10] [ 7.76968559e-10 -8.43389458e-10 5.59109758e-10] [-1.11888098e-09 -2.51179781e-10 5.59109758e-10]] stress = [-1.00263011e-12 -1.00263011e-12 -6.07310864e-11 2.69362606e-48 1.75252826e-48 -1.57400196e-28] energy per atom = -7.107099531568379 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0