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 15:13:27 -1270.713161 2.894680 BFGS: 1 15:13:27 -1273.406199 2.483054 BFGS: 2 15:13:27 -1274.798236 0.828012 BFGS: 3 15:13:28 -1275.385294 0.714048 BFGS: 4 15:13:28 -1275.929345 0.856251 BFGS: 5 15:13:28 -1276.275530 0.540005 BFGS: 6 15:13:28 -1276.557968 0.363614 BFGS: 7 15:13:28 -1276.840342 0.389314 BFGS: 8 15:13:29 -1276.992842 0.328914 BFGS: 9 15:13:29 -1277.039631 0.346519 BFGS: 10 15:13:29 -1277.056482 0.358128 BFGS: 11 15:13:29 -1277.077397 0.367264 BFGS: 12 15:13:29 -1277.104921 0.374971 BFGS: 13 15:13:29 -1277.133511 0.378168 BFGS: 14 15:13:30 -1277.158620 0.378402 BFGS: 15 15:13:30 -1277.183185 0.378041 BFGS: 16 15:13:30 -1277.208049 0.377803 BFGS: 17 15:13:31 -1277.233438 0.377567 BFGS: 18 15:13:31 -1277.259384 0.377075 BFGS: 19 15:13:31 -1277.285870 0.376217 BFGS: 20 15:13:32 -1277.312869 0.374975 BFGS: 21 15:13:32 -1277.340347 0.373385 BFGS: 22 15:13:32 -1277.368264 0.371495 BFGS: 23 15:13:33 -1277.396579 0.369352 BFGS: 24 15:13:33 -1277.425247 0.366997 BFGS: 25 15:13:33 -1277.454226 0.364464 BFGS: 26 15:13:34 -1277.483476 0.361781 BFGS: 27 15:13:34 -1277.512957 0.358968 BFGS: 28 15:13:34 -1277.542633 0.356045 BFGS: 29 15:13:35 -1277.572467 0.353027 BFGS: 30 15:13:35 -1277.602427 0.349925 BFGS: 31 15:13:36 -1277.632481 0.346749 BFGS: 32 15:13:36 -1277.662600 0.343509 BFGS: 33 15:13:37 -1277.692755 0.340213 BFGS: 34 15:13:37 -1277.722919 0.336865 BFGS: 35 15:13:37 -1277.753067 0.333473 BFGS: 36 15:13:38 -1277.783174 0.330041 BFGS: 37 15:13:39 -1277.813218 0.326574 BFGS: 38 15:13:39 -1277.843177 0.323075 BFGS: 39 15:13:40 -1277.873029 0.319547 BFGS: 40 15:13:40 -1277.902756 0.315995 BFGS: 41 15:13:40 -1277.932338 0.312421 BFGS: 42 15:13:41 -1277.961759 0.308827 BFGS: 43 15:13:42 -1277.991003 0.305215 BFGS: 44 15:13:43 -1278.020053 0.301589 BFGS: 45 15:13:43 -1278.048895 0.297949 BFGS: 46 15:13:44 -1278.077516 0.294297 BFGS: 47 15:13:44 -1278.105903 0.290635 BFGS: 48 15:13:44 -1278.134045 0.286964 BFGS: 49 15:13:45 -1278.161930 0.283286 BFGS: 50 15:13:45 -1278.189549 0.279602 BFGS: 51 15:13:45 -1278.216892 0.275912 BFGS: 52 15:13:46 -1278.243951 0.272218 BFGS: 53 15:13:47 -1278.270717 0.268521 BFGS: 54 15:13:47 -1278.297183 0.264821 BFGS: 55 15:13:47 -1278.323342 0.261119 BFGS: 56 15:13:48 -1278.349188 0.257416 BFGS: 57 15:13:48 -1278.374716 0.253712 BFGS: 58 15:13:49 -1278.399920 0.250008 BFGS: 59 15:13:49 -1278.424795 0.246305 BFGS: 60 15:13:49 -1278.449337 0.242602 BFGS: 61 15:13:50 -1278.473543 0.238901 BFGS: 62 15:13:50 -1278.497408 0.235202 BFGS: 63 15:13:50 -1278.520929 0.231504 BFGS: 64 15:13:50 -1278.544104 0.227809 BFGS: 65 15:13:51 -1278.566930 0.224117 BFGS: 66 15:13:51 -1278.589403 0.220428 BFGS: 67 15:13:51 -1278.611524 0.216741 BFGS: 68 15:13:52 -1278.633288 0.213058 BFGS: 69 15:13:52 -1278.654695 0.209379 BFGS: 70 15:13:52 -1278.675744 0.205704 BFGS: 71 15:13:52 -1278.696432 0.202032 BFGS: 72 15:13:53 -1278.716759 0.198364 BFGS: 73 15:13:53 -1278.736724 0.194701 BFGS: 74 15:13:53 -1278.756326 0.191042 BFGS: 75 15:13:53 -1278.775564 0.187388 BFGS: 76 15:13:54 -1278.794438 0.183738 BFGS: 77 15:13:54 -1278.812947 0.180092 BFGS: 78 15:13:54 -1278.831091 0.176452 BFGS: 79 15:13:54 -1278.848869 0.172816 BFGS: 80 15:13:54 -1278.866281 0.169185 BFGS: 81 15:13:55 -1278.883328 0.165560 BFGS: 82 15:13:55 -1278.900008 0.161939 BFGS: 83 15:13:55 -1278.916322 0.158323 BFGS: 84 15:13:55 -1278.932271 0.154713 BFGS: 85 15:13:55 -1278.947853 0.151108 BFGS: 86 15:13:55 -1278.963070 0.147508 BFGS: 87 15:13:56 -1278.977921 0.143913 BFGS: 88 15:13:56 -1278.992407 0.140323 BFGS: 89 15:13:56 -1279.006529 0.136739 BFGS: 90 15:13:56 -1279.020285 0.133161 BFGS: 91 15:13:56 -1279.033677 0.129588 BFGS: 92 15:13:57 -1279.046705 0.126020 BFGS: 93 15:13:57 -1279.059370 0.122458 BFGS: 94 15:13:57 -1279.071671 0.118901 BFGS: 95 15:13:57 -1279.083610 0.115350 BFGS: 96 15:13:57 -1279.095187 0.111804 BFGS: 97 15:13:58 -1279.106402 0.108264 BFGS: 98 15:13:58 -1279.117255 0.104729 BFGS: 99 15:13:58 -1279.127749 0.101200 BFGS: 100 15:13:59 -1279.137882 0.097677 BFGS: 101 15:13:59 -1279.147655 0.094159 BFGS: 102 15:13:59 -1279.157069 0.090647 BFGS: 103 15:13:59 -1279.166125 0.087141 BFGS: 104 15:13:59 -1279.174823 0.083640 BFGS: 105 15:14:00 -1279.183164 0.080145 BFGS: 106 15:14:00 -1279.191148 0.076656 BFGS: 107 15:14:00 -1279.198776 0.073172 BFGS: 108 15:14:00 -1279.206049 0.069694 BFGS: 109 15:14:00 -1279.212967 0.066222 BFGS: 110 15:14:01 -1279.219531 0.062755 BFGS: 111 15:14:01 -1279.225741 0.059295 BFGS: 112 15:14:01 -1279.231599 0.055840 BFGS: 113 15:14:01 -1279.237104 0.052390 BFGS: 114 15:14:02 -1279.242258 0.048947 BFGS: 115 15:14:02 -1279.247061 0.045509 BFGS: 116 15:14:02 -1279.251513 0.042077 BFGS: 117 15:14:03 -1279.255616 0.038651 BFGS: 118 15:14:03 -1279.259371 0.035231 BFGS: 119 15:14:03 -1279.262777 0.031816 BFGS: 120 15:14:03 -1279.265836 0.028408 BFGS: 121 15:14:04 -1279.268548 0.025005 BFGS: 122 15:14:04 -1279.270914 0.021609 BFGS: 123 15:14:04 -1279.272935 0.018218 BFGS: 124 15:14:04 -1279.274612 0.014833 BFGS: 125 15:14:04 -1279.275944 0.011454 BFGS: 126 15:14:04 -1279.276934 0.008082 BFGS: 127 15:14:05 -1279.277582 0.004716 BFGS: 128 15:14:05 -1279.277888 0.001357 BFGS: 129 15:14:05 -1279.277916 0.000207 BFGS: 130 15:14:05 -1279.277916 0.000191 BFGS: 131 15:14:05 -1279.277916 0.000041 BFGS: 132 15:14:06 -1279.277916 0.000032 BFGS: 133 15:14:06 -1279.277916 0.000014 BFGS: 134 15:14:06 -1279.277916 0.000013 BFGS: 135 15:14:06 -1279.277916 0.000007 BFGS: 136 15:14:06 -1279.277916 0.000005 BFGS: 137 15:14:07 -1279.277916 0.000002 BFGS: 138 15:14:07 -1279.277916 0.000001 BFGS: 139 15:14:07 -1279.277916 0.000001 BFGS: 140 15:14:07 -1279.277916 0.000001 BFGS: 141 15:14:07 -1279.277916 0.000001 BFGS: 142 15:14:07 -1279.277916 0.000000 BFGS: 143 15:14:08 -1279.277916 0.000000 BFGS: 144 15:14:08 -1279.277916 0.000000 BFGS: 145 15:14:08 -1279.277916 0.000000 Minimization converged after 145 steps. Maximum force component: 4.126751341859521e-09 eV/Angstrom Maximum stress component: 6.072985781339737e-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([[9.521570880760894, 2.4273661924026963e-18, 3.023665950514215e-39], [-4.760785440380447, 8.245922266673112, 3.2390469964424066e-37], [-3.3272063120366695e-36, -9.99709071585378e-37, 26.29771101352667]]) forces = [[-3.57387150e-09 2.06337567e-09 -9.54374837e-10] [ 8.58840140e-25 -4.12675134e-09 -9.54374837e-10] [ 3.57387150e-09 2.06337567e-09 -9.54374837e-10] [ 3.57387150e-09 -2.06337567e-09 9.54374837e-10] [-3.57387150e-09 -2.06337567e-09 9.54374837e-10] [ 4.60594149e-25 4.12675134e-09 9.54374837e-10] [-3.57387150e-09 2.06337567e-09 -9.54374837e-10] [-4.70038431e-26 -4.12675134e-09 -9.54374837e-10] [ 3.57387150e-09 2.06337567e-09 -9.54374837e-10] [ 3.57387150e-09 -2.06337567e-09 9.54374837e-10] [-3.57387150e-09 -2.06337567e-09 9.54374837e-10] [ 4.60594149e-25 4.12675134e-09 9.54374837e-10] [-3.57387150e-09 2.06337567e-09 -9.54374837e-10] [-4.70038431e-26 -4.12675134e-09 -9.54374837e-10] [ 3.57387150e-09 2.06337567e-09 -9.54374837e-10] [ 3.57387150e-09 -2.06337567e-09 9.54374837e-10] [-3.57387150e-09 -2.06337567e-09 9.54374837e-10] [ 4.70038431e-26 4.12675134e-09 9.54374837e-10] [ 4.00381349e-10 -2.31160280e-10 1.50830882e-09] [ 3.34474247e-26 4.62320559e-10 1.50830882e-09] [-4.00381349e-10 -2.31160280e-10 1.50830882e-09] [-4.00381349e-10 2.31160280e-10 -1.50830882e-09] [ 4.00381349e-10 2.31160280e-10 -1.50830882e-09] [ 6.99501518e-26 -4.62320559e-10 -1.50830882e-09] [ 4.00381349e-10 -2.31160280e-10 1.50830882e-09] [-1.82513636e-26 4.62320559e-10 1.50830882e-09] [-4.00381349e-10 -2.31160280e-10 1.50830882e-09] [-4.00381349e-10 2.31160280e-10 -1.50830882e-09] [ 4.00381349e-10 2.31160280e-10 -1.50830882e-09] [-2.68156990e-27 -4.62320559e-10 -1.50830882e-09] [ 4.00381349e-10 -2.31160280e-10 1.50830882e-09] [ 2.68156990e-27 4.62320559e-10 1.50830882e-09] [-4.00381349e-10 -2.31160280e-10 1.50830882e-09] [-4.00381349e-10 2.31160280e-10 -1.50830882e-09] [ 4.00381349e-10 2.31160280e-10 -1.50830882e-09] [-3.34474247e-26 -4.62320559e-10 -1.50830882e-09] [ 2.17208341e-09 4.33207961e-10 -1.40319541e-09] [-1.46121080e-09 1.66447543e-09 -1.40319541e-09] [-7.10872604e-10 -2.09768339e-09 -1.40319541e-09] [-7.10872604e-10 2.09768339e-09 1.40319541e-09] [ 2.17208341e-09 -4.33207961e-10 1.40319541e-09] [-1.46121080e-09 -1.66447543e-09 1.40319541e-09] [ 2.17208341e-09 4.33207961e-10 -1.40319541e-09] [-1.46121080e-09 1.66447543e-09 -1.40319541e-09] [-7.10872604e-10 -2.09768339e-09 -1.40319541e-09] [-7.10872604e-10 2.09768339e-09 1.40319541e-09] [ 2.17208341e-09 -4.33207961e-10 1.40319541e-09] [-1.46121080e-09 -1.66447543e-09 1.40319541e-09] [ 2.17208341e-09 4.33207961e-10 -1.40319541e-09] [-1.46121080e-09 1.66447543e-09 -1.40319541e-09] [-7.10872604e-10 -2.09768339e-09 -1.40319541e-09] [-7.10872604e-10 2.09768339e-09 1.40319541e-09] [ 2.17208341e-09 -4.33207961e-10 1.40319541e-09] [-1.46121080e-09 -1.66447543e-09 1.40319541e-09] [-2.17208341e-09 -4.33207961e-10 1.40319541e-09] [ 1.46121080e-09 -1.66447543e-09 1.40319541e-09] [ 7.10872604e-10 2.09768339e-09 1.40319541e-09] [ 7.10872604e-10 -2.09768339e-09 -1.40319541e-09] [-2.17208341e-09 4.33207961e-10 -1.40319541e-09] [ 1.46121080e-09 1.66447543e-09 -1.40319541e-09] [-2.17208341e-09 -4.33207961e-10 1.40319541e-09] [ 1.46121080e-09 -1.66447543e-09 1.40319541e-09] [ 7.10872604e-10 2.09768339e-09 1.40319541e-09] [ 7.10872604e-10 -2.09768339e-09 -1.40319541e-09] [-2.17208341e-09 4.33207961e-10 -1.40319541e-09] [ 1.46121080e-09 1.66447543e-09 -1.40319541e-09] [-2.17208341e-09 -4.33207961e-10 1.40319541e-09] [ 1.46121080e-09 -1.66447543e-09 1.40319541e-09] [ 7.10872604e-10 2.09768339e-09 1.40319541e-09] [ 7.10872604e-10 -2.09768339e-09 -1.40319541e-09] [-2.17208341e-09 4.33207961e-10 -1.40319541e-09] [ 1.46121080e-09 1.66447543e-09 -1.40319541e-09] [-1.37018013e-09 2.22382499e-10 1.09200566e-09] [ 4.92501173e-10 -1.29780205e-09 1.09200566e-09] [ 8.77678960e-10 1.07541955e-09 1.09200566e-09] [ 8.77678960e-10 -1.07541955e-09 -1.09200566e-09] [-1.37018013e-09 -2.22382499e-10 -1.09200566e-09] [ 4.92501173e-10 1.29780205e-09 -1.09200566e-09] [-1.37018013e-09 2.22382499e-10 1.09200566e-09] [ 4.92501173e-10 -1.29780205e-09 1.09200566e-09] [ 8.77678960e-10 1.07541955e-09 1.09200566e-09] [ 8.77678960e-10 -1.07541955e-09 -1.09200566e-09] [-1.37018013e-09 -2.22382499e-10 -1.09200566e-09] [ 4.92501173e-10 1.29780205e-09 -1.09200566e-09] [-1.37018013e-09 2.22382499e-10 1.09200566e-09] [ 4.92501173e-10 -1.29780205e-09 1.09200566e-09] [ 8.77678960e-10 1.07541955e-09 1.09200566e-09] [ 8.77678960e-10 -1.07541955e-09 -1.09200566e-09] [-1.37018013e-09 -2.22382499e-10 -1.09200566e-09] [ 4.92501173e-10 1.29780205e-09 -1.09200566e-09] [ 1.37018013e-09 -2.22382499e-10 -1.09200566e-09] [-4.92501173e-10 1.29780205e-09 -1.09200566e-09] [-8.77678960e-10 -1.07541955e-09 -1.09200566e-09] [-8.77678960e-10 1.07541955e-09 1.09200566e-09] [ 1.37018013e-09 2.22382499e-10 1.09200566e-09] [-4.92501173e-10 -1.29780205e-09 1.09200566e-09] [ 1.37018013e-09 -2.22382499e-10 -1.09200566e-09] [-4.92501173e-10 1.29780205e-09 -1.09200566e-09] [-8.77678960e-10 -1.07541955e-09 -1.09200566e-09] [-8.77678960e-10 1.07541955e-09 1.09200566e-09] [ 1.37018013e-09 2.22382499e-10 1.09200566e-09] [-4.92501173e-10 -1.29780205e-09 1.09200566e-09] [ 1.37018013e-09 -2.22382499e-10 -1.09200566e-09] [-4.92501173e-10 1.29780205e-09 -1.09200566e-09] [-8.77678960e-10 -1.07541955e-09 -1.09200566e-09] [-8.77678960e-10 1.07541955e-09 1.09200566e-09] [ 1.37018013e-09 2.22382499e-10 1.09200566e-09] [-4.92501173e-10 -1.29780205e-09 1.09200566e-09] [ 1.18511424e-10 -2.87926060e-09 -3.31141436e-09] [ 2.43425711e-09 1.54226421e-09 -3.31141436e-09] [-2.55276854e-09 1.33699640e-09 -3.31141436e-09] [-2.55276854e-09 -1.33699640e-09 3.31141436e-09] [ 1.18511424e-10 2.87926060e-09 3.31141436e-09] [ 2.43425711e-09 -1.54226421e-09 3.31141436e-09] [ 1.18511424e-10 -2.87926060e-09 -3.31141436e-09] [ 2.43425711e-09 1.54226421e-09 -3.31141436e-09] [-2.55276854e-09 1.33699640e-09 -3.31141436e-09] [-2.55276854e-09 -1.33699640e-09 3.31141436e-09] [ 1.18511424e-10 2.87926060e-09 3.31141436e-09] [ 2.43425711e-09 -1.54226421e-09 3.31141436e-09] [ 1.18511424e-10 -2.87926060e-09 -3.31141436e-09] [ 2.43425711e-09 1.54226421e-09 -3.31141436e-09] [-2.55276854e-09 1.33699640e-09 -3.31141436e-09] [-2.55276854e-09 -1.33699640e-09 3.31141436e-09] [ 1.18511424e-10 2.87926060e-09 3.31141436e-09] [ 2.43425711e-09 -1.54226421e-09 3.31141436e-09] [-1.18511424e-10 2.87926060e-09 3.31141436e-09] [-2.43425711e-09 -1.54226421e-09 3.31141436e-09] [ 2.55276854e-09 -1.33699640e-09 3.31141436e-09] [ 2.55276854e-09 1.33699640e-09 -3.31141436e-09] [-1.18511424e-10 -2.87926060e-09 -3.31141436e-09] [-2.43425711e-09 1.54226421e-09 -3.31141436e-09] [-1.18511424e-10 2.87926060e-09 3.31141436e-09] [-2.43425711e-09 -1.54226421e-09 3.31141436e-09] [ 2.55276854e-09 -1.33699640e-09 3.31141436e-09] [ 2.55276854e-09 1.33699640e-09 -3.31141436e-09] [-1.18511424e-10 -2.87926060e-09 -3.31141436e-09] [-2.43425711e-09 1.54226421e-09 -3.31141436e-09] [-1.18511424e-10 2.87926060e-09 3.31141436e-09] [-2.43425711e-09 -1.54226421e-09 3.31141436e-09] [ 2.55276854e-09 -1.33699640e-09 3.31141436e-09] [ 2.55276854e-09 1.33699640e-09 -3.31141436e-09] [-1.18511424e-10 -2.87926060e-09 -3.31141436e-09] [-2.43425711e-09 1.54226421e-09 -3.31141436e-09] [-7.76975403e-10 -8.43401185e-10 5.59119134e-10] [ 1.11889455e-09 -2.51179845e-10 5.59119134e-10] [-3.41919150e-10 1.09458103e-09 5.59119134e-10] [-3.41919150e-10 -1.09458103e-09 -5.59119134e-10] [-7.76975403e-10 8.43401185e-10 -5.59119134e-10] [ 1.11889455e-09 2.51179845e-10 -5.59119134e-10] [-7.76975403e-10 -8.43401185e-10 5.59119134e-10] [ 1.11889455e-09 -2.51179845e-10 5.59119134e-10] [-3.41919150e-10 1.09458103e-09 5.59119134e-10] [-3.41919150e-10 -1.09458103e-09 -5.59119134e-10] [-7.76975403e-10 8.43401185e-10 -5.59119134e-10] [ 1.11889455e-09 2.51179845e-10 -5.59119134e-10] [-7.76975403e-10 -8.43401185e-10 5.59119134e-10] [ 1.11889455e-09 -2.51179845e-10 5.59119134e-10] [-3.41919150e-10 1.09458103e-09 5.59119134e-10] [-3.41919150e-10 -1.09458103e-09 -5.59119134e-10] [-7.76975403e-10 8.43401185e-10 -5.59119134e-10] [ 1.11889455e-09 2.51179845e-10 -5.59119134e-10] [ 7.76975403e-10 8.43401185e-10 -5.59119134e-10] [-1.11889455e-09 2.51179845e-10 -5.59119134e-10] [ 3.41919150e-10 -1.09458103e-09 -5.59119134e-10] [ 3.41919150e-10 1.09458103e-09 5.59119134e-10] [ 7.76975403e-10 -8.43401185e-10 5.59119134e-10] [-1.11889455e-09 -2.51179845e-10 5.59119134e-10] [ 7.76975403e-10 8.43401185e-10 -5.59119134e-10] [-1.11889455e-09 2.51179845e-10 -5.59119134e-10] [ 3.41919150e-10 -1.09458103e-09 -5.59119134e-10] [ 3.41919150e-10 1.09458103e-09 5.59119134e-10] [ 7.76975403e-10 -8.43401185e-10 5.59119134e-10] [-1.11889455e-09 -2.51179845e-10 5.59119134e-10] [ 7.76975403e-10 8.43401185e-10 -5.59119134e-10] [-1.11889455e-09 2.51179845e-10 -5.59119134e-10] [ 3.41919150e-10 -1.09458103e-09 -5.59119134e-10] [ 3.41919150e-10 1.09458103e-09 5.59119134e-10] [ 7.76975403e-10 -8.43401185e-10 5.59119134e-10] [-1.11889455e-09 -2.51179845e-10 5.59119134e-10]] stress = [-1.00202508e-12 -1.00202508e-12 -6.07298578e-11 -3.23363298e-33 -5.60081662e-33 1.57364190e-28] energy per atom = -7.107099531568373 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0