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 16:04:28 -1270.713161 2.8947 BFGS: 1 16:04:29 -1273.406199 2.4831 BFGS: 2 16:04:30 -1274.798236 0.8280 BFGS: 3 16:04:31 -1275.385294 0.7140 BFGS: 4 16:04:31 -1275.929345 0.8563 BFGS: 5 16:04:32 -1276.275530 0.5400 BFGS: 6 16:04:34 -1276.557968 0.3636 BFGS: 7 16:04:35 -1276.840342 0.3893 BFGS: 8 16:04:36 -1276.992842 0.3289 BFGS: 9 16:04:37 -1277.039631 0.3465 BFGS: 10 16:04:39 -1277.056482 0.3581 BFGS: 11 16:04:40 -1277.077397 0.3673 BFGS: 12 16:04:40 -1277.104921 0.3750 BFGS: 13 16:04:41 -1277.133511 0.3782 BFGS: 14 16:04:42 -1277.158620 0.3784 BFGS: 15 16:04:43 -1277.183185 0.3780 BFGS: 16 16:04:43 -1277.208049 0.3778 BFGS: 17 16:04:44 -1277.233438 0.3776 BFGS: 18 16:04:45 -1277.259384 0.3771 BFGS: 19 16:04:46 -1277.285870 0.3762 BFGS: 20 16:04:47 -1277.312869 0.3750 BFGS: 21 16:04:47 -1277.340347 0.3734 BFGS: 22 16:04:47 -1277.368264 0.3715 BFGS: 23 16:04:48 -1277.396579 0.3694 BFGS: 24 16:04:48 -1277.425247 0.3670 BFGS: 25 16:04:49 -1277.454226 0.3645 BFGS: 26 16:04:49 -1277.483476 0.3618 BFGS: 27 16:04:49 -1277.512957 0.3590 BFGS: 28 16:04:50 -1277.542633 0.3560 BFGS: 29 16:04:50 -1277.572467 0.3530 BFGS: 30 16:04:51 -1277.602427 0.3499 BFGS: 31 16:04:52 -1277.632481 0.3467 BFGS: 32 16:04:52 -1277.662600 0.3435 BFGS: 33 16:04:53 -1277.692755 0.3402 BFGS: 34 16:04:53 -1277.722919 0.3369 BFGS: 35 16:04:54 -1277.753067 0.3335 BFGS: 36 16:04:54 -1277.783174 0.3300 BFGS: 37 16:04:55 -1277.813218 0.3266 BFGS: 38 16:04:55 -1277.843177 0.3231 BFGS: 39 16:04:56 -1277.873029 0.3195 BFGS: 40 16:04:56 -1277.902756 0.3160 BFGS: 41 16:04:56 -1277.932338 0.3124 BFGS: 42 16:04:57 -1277.961759 0.3088 BFGS: 43 16:04:57 -1277.991003 0.3052 BFGS: 44 16:04:57 -1278.020053 0.3016 BFGS: 45 16:04:58 -1278.048895 0.2979 BFGS: 46 16:04:58 -1278.077516 0.2943 BFGS: 47 16:04:59 -1278.105903 0.2906 BFGS: 48 16:04:59 -1278.134045 0.2870 BFGS: 49 16:04:59 -1278.161930 0.2833 BFGS: 50 16:05:00 -1278.189549 0.2796 BFGS: 51 16:05:00 -1278.216892 0.2759 BFGS: 52 16:05:01 -1278.243951 0.2722 BFGS: 53 16:05:01 -1278.270717 0.2685 BFGS: 54 16:05:02 -1278.297183 0.2648 BFGS: 55 16:05:02 -1278.323342 0.2611 BFGS: 56 16:05:03 -1278.349188 0.2574 BFGS: 57 16:05:03 -1278.374716 0.2537 BFGS: 58 16:05:04 -1278.399920 0.2500 BFGS: 59 16:05:04 -1278.424795 0.2463 BFGS: 60 16:05:05 -1278.449337 0.2426 BFGS: 61 16:05:06 -1278.473543 0.2389 BFGS: 62 16:05:06 -1278.497408 0.2352 BFGS: 63 16:05:07 -1278.520929 0.2315 BFGS: 64 16:05:07 -1278.544104 0.2278 BFGS: 65 16:05:08 -1278.566930 0.2241 BFGS: 66 16:05:08 -1278.589403 0.2204 BFGS: 67 16:05:08 -1278.611524 0.2167 BFGS: 68 16:05:09 -1278.633288 0.2131 BFGS: 69 16:05:09 -1278.654695 0.2094 BFGS: 70 16:05:09 -1278.675744 0.2057 BFGS: 71 16:05:10 -1278.696432 0.2020 BFGS: 72 16:05:11 -1278.716759 0.1984 BFGS: 73 16:05:11 -1278.736724 0.1947 BFGS: 74 16:05:12 -1278.756326 0.1910 BFGS: 75 16:05:12 -1278.775564 0.1874 BFGS: 76 16:05:13 -1278.794438 0.1837 BFGS: 77 16:05:13 -1278.812947 0.1801 BFGS: 78 16:05:13 -1278.831091 0.1765 BFGS: 79 16:05:13 -1278.848869 0.1728 BFGS: 80 16:05:14 -1278.866281 0.1692 BFGS: 81 16:05:14 -1278.883328 0.1656 BFGS: 82 16:05:14 -1278.900008 0.1619 BFGS: 83 16:05:15 -1278.916322 0.1583 BFGS: 84 16:05:15 -1278.932271 0.1547 BFGS: 85 16:05:15 -1278.947853 0.1511 BFGS: 86 16:05:16 -1278.963070 0.1475 BFGS: 87 16:05:16 -1278.977921 0.1439 BFGS: 88 16:05:16 -1278.992407 0.1403 BFGS: 89 16:05:16 -1279.006529 0.1367 BFGS: 90 16:05:17 -1279.020285 0.1332 BFGS: 91 16:05:18 -1279.033677 0.1296 BFGS: 92 16:05:18 -1279.046705 0.1260 BFGS: 93 16:05:18 -1279.059370 0.1225 BFGS: 94 16:05:19 -1279.071671 0.1189 BFGS: 95 16:05:19 -1279.083610 0.1153 BFGS: 96 16:05:20 -1279.095187 0.1118 BFGS: 97 16:05:20 -1279.106402 0.1083 BFGS: 98 16:05:20 -1279.117255 0.1047 BFGS: 99 16:05:21 -1279.127749 0.1012 BFGS: 100 16:05:21 -1279.137882 0.0977 BFGS: 101 16:05:21 -1279.147655 0.0942 BFGS: 102 16:05:22 -1279.157069 0.0906 BFGS: 103 16:05:22 -1279.166125 0.0871 BFGS: 104 16:05:22 -1279.174823 0.0836 BFGS: 105 16:05:23 -1279.183164 0.0801 BFGS: 106 16:05:23 -1279.191148 0.0767 BFGS: 107 16:05:23 -1279.198776 0.0732 BFGS: 108 16:05:24 -1279.206049 0.0697 BFGS: 109 16:05:24 -1279.212967 0.0662 BFGS: 110 16:05:24 -1279.219531 0.0628 BFGS: 111 16:05:25 -1279.225741 0.0593 BFGS: 112 16:05:25 -1279.231599 0.0558 BFGS: 113 16:05:25 -1279.237104 0.0524 BFGS: 114 16:05:26 -1279.242258 0.0489 BFGS: 115 16:05:26 -1279.247061 0.0455 BFGS: 116 16:05:26 -1279.251513 0.0421 BFGS: 117 16:05:27 -1279.255616 0.0387 BFGS: 118 16:05:27 -1279.259371 0.0352 BFGS: 119 16:05:27 -1279.262777 0.0318 BFGS: 120 16:05:28 -1279.265836 0.0284 BFGS: 121 16:05:28 -1279.268548 0.0250 BFGS: 122 16:05:28 -1279.270914 0.0216 BFGS: 123 16:05:29 -1279.272935 0.0182 BFGS: 124 16:05:29 -1279.274612 0.0148 BFGS: 125 16:05:29 -1279.275944 0.0115 BFGS: 126 16:05:30 -1279.276934 0.0081 BFGS: 127 16:05:30 -1279.277582 0.0047 BFGS: 128 16:05:31 -1279.277888 0.0014 BFGS: 129 16:05:31 -1279.277916 0.0002 BFGS: 130 16:05:32 -1279.277916 0.0002 BFGS: 131 16:05:32 -1279.277916 0.0000 BFGS: 132 16:05:32 -1279.277916 0.0000 BFGS: 133 16:05:33 -1279.277916 0.0000 BFGS: 134 16:05:33 -1279.277916 0.0000 BFGS: 135 16:05:33 -1279.277916 0.0000 BFGS: 136 16:05:34 -1279.277916 0.0000 BFGS: 137 16:05:34 -1279.277916 0.0000 BFGS: 138 16:05:34 -1279.277916 0.0000 BFGS: 139 16:05:34 -1279.277916 0.0000 BFGS: 140 16:05:34 -1279.277916 0.0000 BFGS: 141 16:05:35 -1279.277916 0.0000 BFGS: 142 16:05:35 -1279.277916 0.0000 BFGS: 143 16:05:35 -1279.277916 0.0000 BFGS: 144 16:05:36 -1279.277916 0.0000 BFGS: 145 16:05:36 -1279.277916 0.0000 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