element(s): ['B', 'H'] AFLOW prototype label: A3B5_oC64_36_2a2b_2a4b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9141', '1.2418974', '1.1514638', '0.76124269', '0.31998152', '0.70340368', '0.13880416', '0.6838337', '0.42085684', '0.58942058', '0.09521545', '0.89608859', '0.92412703', '0.31987217', '0.32146366', '0.29312319', '0.21059253', '0.79597957', '0.9695402', '0.40465214', '0.68180843', '0.74817249', '0.2085804', '0.37919244', '0.26915666', '0.070572344', '0.83006535', '0.92770806', '0.18520143'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0.76124269 0.31998152] [0. 0.70340368 0.13880416] [0.89608859 0.92412703 0.31987217] [0.32146366 0.29312319 0.21059253] [0. 0.6838337 0.42085684] [0. 0.58942058 0.09521545] [0.79597957 0.9695402 0.40465214] [0.68180843 0.74817249 0.2085804 ] [0.37919244 0.26915666 0.07057234] [0.83006535 0.92770806 0.18520143]] spacegroup = 36 cell = [[7.9141, 0, 0], [0, 9.8285, 0], [0, 0, 9.1128]] ========================================= Step Time Energy fmax BFGS: 0 01:24:52 -182.632695 15.2758 BFGS: 1 01:24:52 -197.900767 9.2023 BFGS: 2 01:24:52 -206.702223 11.6169 BFGS: 3 01:24:52 -213.461083 6.4727 BFGS: 4 01:24:52 -219.820960 5.1502 BFGS: 5 01:24:52 -225.813465 9.6909 BFGS: 6 01:24:52 -231.052572 4.0572 BFGS: 7 01:24:52 -235.240049 4.0029 BFGS: 8 01:24:52 -238.806364 3.2464 BFGS: 9 01:24:52 -241.717404 4.7349 BFGS: 10 01:24:53 -244.367467 2.6534 BFGS: 11 01:24:53 -245.539387 5.0245 BFGS: 12 01:24:53 -247.076534 4.1313 BFGS: 13 01:24:53 -248.012585 3.8133 BFGS: 14 01:24:53 -249.081982 2.6905 BFGS: 15 01:24:53 -249.796737 3.0921 BFGS: 16 01:24:53 -250.548933 2.8329 BFGS: 17 01:24:53 -251.190111 2.0911 BFGS: 18 01:24:53 -251.693645 1.7859 BFGS: 19 01:24:53 -252.126452 1.2653 BFGS: 20 01:24:53 -252.462228 1.3346 BFGS: 21 01:24:53 -252.703132 1.4834 BFGS: 22 01:24:53 -252.819751 1.4977 BFGS: 23 01:24:53 -252.927139 1.0666 BFGS: 24 01:24:53 -252.986824 0.6075 BFGS: 25 01:24:53 -253.012294 0.4091 BFGS: 26 01:24:53 -253.030581 0.3072 BFGS: 27 01:24:54 -253.043863 0.2583 BFGS: 28 01:24:54 -253.053995 0.2478 BFGS: 29 01:24:54 -253.062351 0.2446 BFGS: 30 01:24:54 -253.069063 0.2160 BFGS: 31 01:24:54 -253.073302 0.1236 BFGS: 32 01:24:54 -253.075340 0.0679 BFGS: 33 01:24:54 -253.076478 0.0491 BFGS: 34 01:24:54 -253.077401 0.0751 BFGS: 35 01:24:54 -253.078420 0.0797 BFGS: 36 01:24:54 -253.079130 0.0622 BFGS: 37 01:24:54 -253.079519 0.0323 BFGS: 38 01:24:54 -253.079702 0.0293 BFGS: 39 01:24:54 -253.079926 0.0322 BFGS: 40 01:24:54 -253.080233 0.0389 BFGS: 41 01:24:54 -253.080651 0.0389 BFGS: 42 01:24:54 -253.081042 0.0418 BFGS: 43 01:24:54 -253.081298 0.0306 BFGS: 44 01:24:54 -253.081457 0.0310 BFGS: 45 01:24:55 -253.081631 0.0296 BFGS: 46 01:24:55 -253.081958 0.0495 BFGS: 47 01:24:55 -253.082657 0.0920 BFGS: 48 01:24:55 -253.084120 0.1390 BFGS: 49 01:24:55 -253.086786 0.1726 BFGS: 50 01:24:55 -253.090373 0.1767 BFGS: 51 01:24:55 -253.093741 0.1713 BFGS: 52 01:24:55 -253.097108 0.2007 BFGS: 53 01:24:55 -253.101569 0.2130 BFGS: 54 01:24:55 -253.107704 0.1902 BFGS: 55 01:24:55 -253.114077 0.2048 BFGS: 56 01:24:55 -253.120403 0.1627 BFGS: 57 01:24:55 -253.124468 0.1695 BFGS: 58 01:24:55 -253.124990 0.2160 BFGS: 59 01:24:55 -253.129690 0.1675 BFGS: 60 01:24:55 -253.132481 0.1344 BFGS: 61 01:24:55 -253.134152 0.0612 BFGS: 62 01:24:56 -253.135881 0.0504 BFGS: 63 01:24:56 -253.137552 0.0414 BFGS: 64 01:24:56 -253.138373 0.0390 BFGS: 65 01:24:56 -253.138685 0.0500 BFGS: 66 01:24:56 -253.138845 0.0239 BFGS: 67 01:24:56 -253.139012 0.0235 BFGS: 68 01:24:56 -253.139106 0.0256 BFGS: 69 01:24:56 -253.139214 0.0206 BFGS: 70 01:24:56 -253.139376 0.0167 BFGS: 71 01:24:56 -253.139593 0.0263 BFGS: 72 01:24:56 -253.139893 0.0329 BFGS: 73 01:24:56 -253.140246 0.0310 BFGS: 74 01:24:56 -253.140649 0.0375 BFGS: 75 01:24:56 -253.141213 0.0504 BFGS: 76 01:24:56 -253.142279 0.0644 BFGS: 77 01:24:56 -253.143759 0.0697 BFGS: 78 01:24:56 -253.145459 0.0720 BFGS: 79 01:24:57 -253.147294 0.0819 BFGS: 80 01:24:57 -253.148995 0.0848 BFGS: 81 01:24:57 -253.151070 0.0874 BFGS: 82 01:24:57 -253.152930 0.0874 BFGS: 83 01:24:57 -253.155000 0.0864 BFGS: 84 01:24:57 -253.156901 0.0839 BFGS: 85 01:24:57 -253.158963 0.0808 BFGS: 86 01:24:57 -253.160810 0.0769 BFGS: 87 01:24:57 -253.162755 0.0725 BFGS: 88 01:24:57 -253.164609 0.0658 BFGS: 89 01:24:57 -253.166412 0.0592 BFGS: 90 01:24:57 -253.168048 0.0560 BFGS: 91 01:24:57 -253.169723 0.0510 BFGS: 92 01:24:57 -253.171036 0.0535 BFGS: 93 01:24:57 -253.172558 0.0475 BFGS: 94 01:24:57 -253.173658 0.0447 BFGS: 95 01:24:58 -253.174783 0.0407 BFGS: 96 01:24:58 -253.175713 0.0425 BFGS: 97 01:24:58 -253.176585 0.0422 BFGS: 98 01:24:58 -253.177327 0.0424 BFGS: 99 01:24:58 -253.178104 0.0485 BFGS: 100 01:24:58 -253.178661 0.0431 BFGS: 101 01:24:58 -253.179412 0.0622 BFGS: 102 01:24:58 -253.179812 0.0236 BFGS: 103 01:24:58 -253.180082 0.0188 BFGS: 104 01:24:58 -253.180194 0.0168 BFGS: 105 01:24:58 -253.180243 0.0184 BFGS: 106 01:24:58 -253.180270 0.0182 BFGS: 107 01:24:58 -253.180290 0.0166 BFGS: 108 01:24:58 -253.180317 0.0135 BFGS: 109 01:24:58 -253.180351 0.0070 BFGS: 110 01:24:59 -253.180373 0.0076 BFGS: 111 01:24:59 -253.180406 0.0081 BFGS: 112 01:24:59 -253.180433 0.0083 BFGS: 113 01:24:59 -253.180457 0.0081 BFGS: 114 01:24:59 -253.180478 0.0086 BFGS: 115 01:24:59 -253.180503 0.0110 BFGS: 116 01:24:59 -253.180538 0.0103 BFGS: 117 01:24:59 -253.180588 0.0110 BFGS: 118 01:24:59 -253.180661 0.0142 BFGS: 119 01:24:59 -253.180765 0.0202 BFGS: 120 01:24:59 -253.180912 0.0300 BFGS: 121 01:24:59 -253.181121 0.0414 BFGS: 122 01:24:59 -253.181429 0.0536 BFGS: 123 01:24:59 -253.181894 0.0602 BFGS: 124 01:24:59 -253.182565 0.0653 BFGS: 125 01:24:59 -253.183210 0.0634 BFGS: 126 01:25:00 -253.183767 0.0530 BFGS: 127 01:25:00 -253.184213 0.0377 BFGS: 128 01:25:00 -253.184545 0.0209 BFGS: 129 01:25:00 -253.184701 0.0291 BFGS: 130 01:25:00 -253.184726 0.0303 BFGS: 131 01:25:00 -253.184792 0.0109 BFGS: 132 01:25:00 -253.184814 0.0067 BFGS: 133 01:25:00 -253.184822 0.0024 BFGS: 134 01:25:00 -253.184824 0.0013 BFGS: 135 01:25:00 -253.184824 0.0010 BFGS: 136 01:25:00 -253.184825 0.0010 BFGS: 137 01:25:00 -253.184825 0.0010 BFGS: 138 01:25:00 -253.184825 0.0011 BFGS: 139 01:25:01 -253.184825 0.0011 BFGS: 140 01:25:01 -253.184825 0.0012 BFGS: 141 01:25:01 -253.184825 0.0013 BFGS: 142 01:25:01 -253.184826 0.0017 BFGS: 143 01:25:01 -253.184828 0.0027 BFGS: 144 01:25:01 -253.184831 0.0044 BFGS: 145 01:25:01 -253.184839 0.0067 BFGS: 146 01:25:01 -253.184853 0.0091 BFGS: 147 01:25:01 -253.184878 0.0104 BFGS: 148 01:25:01 -253.184912 0.0097 BFGS: 149 01:25:01 -253.184943 0.0105 BFGS: 150 01:25:01 -253.184960 0.0067 BFGS: 151 01:25:01 -253.184965 0.0031 BFGS: 152 01:25:01 -253.184966 0.0009 BFGS: 153 01:25:02 -253.184966 0.0004 BFGS: 154 01:25:02 -253.184966 0.0003 BFGS: 155 01:25:02 -253.184966 0.0003 BFGS: 156 01:25:02 -253.184966 0.0003 BFGS: 157 01:25:02 -253.184966 0.0003 BFGS: 158 01:25:02 -253.184966 0.0003 BFGS: 159 01:25:02 -253.184966 0.0005 BFGS: 160 01:25:02 -253.184967 0.0009 BFGS: 161 01:25:02 -253.184967 0.0014 BFGS: 162 01:25:02 -253.184969 0.0022 BFGS: 163 01:25:02 -253.184972 0.0028 BFGS: 164 01:25:02 -253.184977 0.0027 BFGS: 165 01:25:02 -253.184980 0.0014 BFGS: 166 01:25:02 -253.184981 0.0003 BFGS: 167 01:25:02 -253.184981 0.0000 BFGS: 168 01:25:03 -253.184981 0.0000 BFGS: 169 01:25:03 -253.184981 0.0000 BFGS: 170 01:25:03 -253.184981 0.0000 BFGS: 171 01:25:03 -253.184981 0.0000 BFGS: 172 01:25:03 -253.184981 0.0000 BFGS: 173 01:25:03 -253.184981 0.0000 BFGS: 174 01:25:03 -253.184981 0.0000 BFGS: 175 01:25:03 -253.184981 0.0000 BFGS: 176 01:25:03 -253.184981 0.0000 BFGS: 177 01:25:03 -253.184981 0.0000 Minimization converged after 177 steps. Maximum force component: 6.861275383157427e-09 eV/Angstrom Maximum stress component: 7.336642894127236e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', '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'] basis = [[0.00000000e+00 7.34902668e-01 3.27908015e-01] [8.30888537e-35 2.65097332e-01 8.27908015e-01] [5.00000000e-01 2.34902668e-01 3.27908015e-01] [5.00000000e-01 7.65097332e-01 8.27908015e-01] [3.79923448e-35 7.04747553e-01 8.18297059e-02] [0.00000000e+00 2.95252447e-01 5.81829706e-01] [5.00000000e-01 2.04747553e-01 8.18297059e-02] [5.00000000e-01 7.95252447e-01 5.81829706e-01] [8.69512419e-01 9.26270834e-01 3.71112998e-01] [1.30487581e-01 7.37291655e-02 8.71112998e-01] [8.69512419e-01 7.37291655e-02 8.71112998e-01] [1.30487581e-01 9.26270834e-01 3.71112998e-01] [3.69512419e-01 4.26270834e-01 3.71112998e-01] [6.30487581e-01 5.73729166e-01 8.71112998e-01] [3.69512419e-01 5.73729166e-01 8.71112998e-01] [6.30487581e-01 4.26270834e-01 3.71112998e-01] [2.79038244e-01 2.93115253e-01 1.93955248e-01] [7.20961756e-01 7.06884747e-01 6.93955248e-01] [2.79038244e-01 7.06884747e-01 6.93955248e-01] [7.20961756e-01 2.93115253e-01 1.93955248e-01] [7.79038244e-01 7.93115253e-01 1.93955248e-01] [2.20961756e-01 2.06884747e-01 6.93955248e-01] [7.79038244e-01 2.06884747e-01 6.93955248e-01] [2.20961756e-01 7.93115253e-01 1.93955248e-01] [0.00000000e+00 6.41045735e-01 4.14118936e-01] [3.00632393e-36 3.58954265e-01 9.14118936e-01] [5.00000000e-01 1.41045735e-01 4.14118936e-01] [5.00000000e-01 8.58954265e-01 9.14118936e-01] [1.49287783e-36 5.96594244e-01 1.67717751e-02] [0.00000000e+00 4.03405756e-01 5.16771775e-01] [5.00000000e-01 9.65942435e-02 1.67717751e-02] [5.00000000e-01 9.03405756e-01 5.16771775e-01] [7.90998878e-01 9.53903113e-01 4.79400519e-01] [2.09001122e-01 4.60968874e-02 9.79400519e-01] [7.90998878e-01 4.60968874e-02 9.79400519e-01] [2.09001122e-01 9.53903113e-01 4.79400519e-01] [2.90998878e-01 4.53903113e-01 4.79400519e-01] [7.09001122e-01 5.46096887e-01 9.79400519e-01] [2.90998878e-01 5.46096887e-01 9.79400519e-01] [7.09001122e-01 4.53903113e-01 4.79400519e-01] [6.44575257e-01 7.39246188e-01 1.95845680e-01] [3.55424743e-01 2.60753812e-01 6.95845680e-01] [6.44575257e-01 2.60753812e-01 6.95845680e-01] [3.55424743e-01 7.39246188e-01 1.95845680e-01] [1.44575257e-01 2.39246188e-01 1.95845680e-01] [8.55424743e-01 7.60753812e-01 6.95845680e-01] [1.44575257e-01 7.60753812e-01 6.95845680e-01] [8.55424743e-01 2.39246188e-01 1.95845680e-01] [3.24817268e-01 2.99862270e-01 9.92171070e-01] [6.75182732e-01 7.00137730e-01 4.92171070e-01] [3.24817268e-01 7.00137730e-01 4.92171070e-01] [6.75182732e-01 2.99862270e-01 9.92171070e-01] [8.24817268e-01 7.99862270e-01 9.92171070e-01] [1.75182732e-01 2.00137730e-01 4.92171070e-01] [8.24817268e-01 2.00137730e-01 4.92171070e-01] [1.75182732e-01 7.99862270e-01 9.92171070e-01] [7.37045619e-01 9.87038291e-01 2.34100268e-01] [2.62954381e-01 1.29617088e-02 7.34100268e-01] [7.37045619e-01 1.29617088e-02 7.34100268e-01] [2.62954381e-01 9.87038291e-01 2.34100268e-01] [2.37045619e-01 4.87038291e-01 2.34100268e-01] [7.62954381e-01 5.12961709e-01 7.34100268e-01] [2.37045619e-01 5.12961709e-01 7.34100268e-01] [7.62954381e-01 4.87038291e-01 2.34100268e-01]] cellpar = Cell([7.923705739302295, 9.616805495641463, 8.787401581135686]) forces = [[ 0.00000000e+00 -6.86127538e-09 -1.27493933e-10] [ 0.00000000e+00 6.86127538e-09 -1.27493933e-10] [ 0.00000000e+00 -6.86127538e-09 -1.27493933e-10] [ 0.00000000e+00 6.86127538e-09 -1.27493933e-10] [ 0.00000000e+00 -5.43244778e-09 -3.59174035e-09] [ 0.00000000e+00 5.43244778e-09 -3.59174035e-09] [ 0.00000000e+00 -5.43244778e-09 -3.59174035e-09] [ 0.00000000e+00 5.43244778e-09 -3.59174035e-09] [-1.65612911e-09 3.67269594e-09 4.59748270e-09] [ 1.65612911e-09 -3.67269594e-09 4.59748270e-09] [-1.65612911e-09 -3.67269594e-09 4.59748270e-09] [ 1.65612911e-09 3.67269594e-09 4.59748270e-09] [-1.65612911e-09 3.67269594e-09 4.59748270e-09] [ 1.65612911e-09 -3.67269594e-09 4.59748270e-09] [-1.65612911e-09 -3.67269594e-09 4.59748270e-09] [ 1.65612911e-09 3.67269594e-09 4.59748270e-09] [-2.95821397e-09 -3.84367012e-09 -1.87873219e-09] [ 2.95821397e-09 3.84367012e-09 -1.87873219e-09] [-2.95821397e-09 3.84367012e-09 -1.87873219e-09] [ 2.95821397e-09 -3.84367012e-09 -1.87873219e-09] [-2.95821397e-09 -3.84367012e-09 -1.87873219e-09] [ 2.95821397e-09 3.84367012e-09 -1.87873219e-09] [-2.95821397e-09 3.84367012e-09 -1.87873219e-09] [ 2.95821397e-09 -3.84367012e-09 -1.87873219e-09] [ 0.00000000e+00 2.69004919e-09 1.86379385e-09] [ 0.00000000e+00 -2.69004919e-09 1.86379385e-09] [ 0.00000000e+00 2.69004919e-09 1.86379385e-09] [ 0.00000000e+00 -2.69004919e-09 1.86379385e-09] [ 0.00000000e+00 4.22734088e-09 1.72435616e-09] [ 0.00000000e+00 -4.22734088e-09 1.72435616e-09] [ 0.00000000e+00 4.22734088e-09 1.72435616e-09] [ 0.00000000e+00 -4.22734088e-09 1.72435616e-09] [ 1.37369730e-09 -1.18833494e-09 -1.33406428e-09] [-1.37369730e-09 1.18833494e-09 -1.33406428e-09] [ 1.37369730e-09 1.18833494e-09 -1.33406428e-09] [-1.37369730e-09 -1.18833494e-09 -1.33406428e-09] [ 1.37369730e-09 -1.18833494e-09 -1.33406428e-09] [-1.37369730e-09 1.18833494e-09 -1.33406428e-09] [ 1.37369730e-09 1.18833494e-09 -1.33406428e-09] [-1.37369730e-09 -1.18833494e-09 -1.33406428e-09] [ 3.55476150e-09 2.37389724e-09 1.09689808e-10] [-3.55476150e-09 -2.37389724e-09 1.09689808e-10] [ 3.55476150e-09 -2.37389724e-09 1.09689808e-10] [-3.55476150e-09 2.37389724e-09 1.09689808e-10] [ 3.55476150e-09 2.37389724e-09 1.09689808e-10] [-3.55476150e-09 -2.37389724e-09 1.09689808e-10] [ 3.55476150e-09 -2.37389724e-09 1.09689808e-10] [-3.55476150e-09 2.37389724e-09 1.09689808e-10] [-2.21929266e-10 5.48898412e-10 2.37172223e-10] [ 2.21929266e-10 -5.48898412e-10 2.37172223e-10] [-2.21929266e-10 -5.48898412e-10 2.37172223e-10] [ 2.21929266e-10 5.48898412e-10 2.37172223e-10] [-2.21929266e-10 5.48898412e-10 2.37172223e-10] [ 2.21929266e-10 -5.48898412e-10 2.37172223e-10] [-2.21929266e-10 -5.48898412e-10 2.37172223e-10] [ 2.21929266e-10 5.48898412e-10 2.37172223e-10] [-2.80061182e-10 5.72742042e-10 -1.66600874e-09] [ 2.80061182e-10 -5.72742042e-10 -1.66600874e-09] [-2.80061182e-10 -5.72742042e-10 -1.66600874e-09] [ 2.80061182e-10 5.72742042e-10 -1.66600874e-09] [-2.80061182e-10 5.72742042e-10 -1.66600874e-09] [ 2.80061182e-10 -5.72742042e-10 -1.66600874e-09] [-2.80061182e-10 -5.72742042e-10 -1.66600874e-09] [ 2.80061182e-10 5.72742042e-10 -1.66600874e-09]] stress = [ 7.33664289e-11 2.45972740e-13 -5.01308302e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.9472925390661118 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0