element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 10:24:38 -701.718749 0.571376 BFGS: 1 10:24:39 -701.916738 0.413795 BFGS: 2 10:24:40 -702.247994 0.247067 BFGS: 3 10:24:40 -702.297647 0.167971 BFGS: 4 10:24:41 -702.338085 0.095882 BFGS: 5 10:24:42 -702.353031 0.098888 BFGS: 6 10:24:43 -702.398132 0.182540 BFGS: 7 10:24:44 -702.434447 0.181999 BFGS: 8 10:24:45 -702.463553 0.162680 BFGS: 9 10:24:46 -702.488726 0.164284 BFGS: 10 10:24:47 -702.516537 0.187510 BFGS: 11 10:24:48 -702.572142 1.164591 BFGS: 12 10:24:49 -702.686465 0.190977 BFGS: 13 10:24:50 -702.774251 0.289288 BFGS: 14 10:24:50 -702.897749 0.402799 BFGS: 15 10:24:51 -702.965822 0.277362 BFGS: 16 10:24:52 -703.042161 0.273376 BFGS: 17 10:24:53 -703.150814 0.437087 BFGS: 18 10:24:54 -703.256354 0.460396 BFGS: 19 10:24:55 -703.376044 0.418447 BFGS: 20 10:24:56 -703.472342 0.300563 BFGS: 21 10:24:57 -703.520658 0.255997 BFGS: 22 10:24:58 -703.525580 0.245421 BFGS: 23 10:24:59 -703.540142 0.212156 BFGS: 24 10:25:00 -703.556420 0.259919 BFGS: 25 10:25:01 -703.575828 0.240393 BFGS: 26 10:25:02 -703.591752 0.209092 BFGS: 27 10:25:03 -703.605849 0.229058 BFGS: 28 10:25:04 -703.619886 0.241580 BFGS: 29 10:25:05 -703.634627 0.245601 BFGS: 30 10:25:06 -703.649702 0.245052 BFGS: 31 10:25:07 -703.664850 0.244722 BFGS: 32 10:25:09 -703.684768 0.230552 BFGS: 33 10:25:10 -703.678081 0.380934 BFGS: 34 10:25:11 -703.701237 0.334779 BFGS: 35 10:25:12 -703.720283 0.309591 BFGS: 36 10:25:14 -703.739195 0.272202 BFGS: 37 10:25:15 -703.757016 0.242618 BFGS: 38 10:25:16 -703.774648 0.209556 BFGS: 39 10:25:17 -703.791689 0.183630 BFGS: 40 10:25:18 -703.808751 0.169949 BFGS: 41 10:25:20 -703.824902 0.164506 BFGS: 42 10:25:21 -703.841918 0.158733 BFGS: 43 10:25:22 -703.856872 0.153094 BFGS: 44 10:25:23 -703.872900 0.147707 BFGS: 45 10:25:25 -703.887976 0.142047 BFGS: 46 10:25:26 -703.903276 0.136871 BFGS: 47 10:25:27 -703.918179 0.137811 BFGS: 48 10:25:28 -703.933131 0.139991 BFGS: 49 10:25:29 -703.947754 0.141245 BFGS: 50 10:25:31 -703.962402 0.141209 BFGS: 51 10:25:32 -703.976632 0.140283 BFGS: 52 10:25:33 -703.990946 0.137859 BFGS: 53 10:25:34 -704.004558 0.134807 BFGS: 54 10:25:35 -704.018427 0.129775 BFGS: 55 10:25:36 -704.031149 0.124638 BFGS: 56 10:25:37 -704.044127 0.117086 BFGS: 57 10:25:39 -704.055953 0.109187 BFGS: 58 10:25:40 -704.067601 0.107802 BFGS: 59 10:25:41 -704.078177 0.089858 BFGS: 60 10:25:42 -704.088093 0.095508 BFGS: 61 10:25:43 -704.097526 0.072855 BFGS: 62 10:25:44 -704.105830 0.053563 BFGS: 63 10:25:45 -704.112771 0.064298 BFGS: 64 10:25:47 -704.117327 0.067141 BFGS: 65 10:25:48 -704.119235 0.092845 BFGS: 66 10:25:49 -704.119745 0.077857 BFGS: 67 10:25:50 -704.120077 0.079665 BFGS: 68 10:25:50 -704.120177 0.080272 BFGS: 69 10:25:51 -704.120263 0.083044 BFGS: 70 10:25:52 -704.120976 0.086733 BFGS: 71 10:25:53 -704.122913 0.092522 BFGS: 72 10:25:54 -704.125412 0.094970 BFGS: 73 10:25:55 -704.127656 0.095089 BFGS: 74 10:25:56 -704.129792 0.094619 BFGS: 75 10:25:57 -704.131874 0.095025 BFGS: 76 10:25:58 -704.134101 0.097662 BFGS: 77 10:25:59 -704.136840 0.104048 BFGS: 78 10:25:59 -704.139636 0.111134 BFGS: 79 10:26:00 -704.142403 0.116594 BFGS: 80 10:26:01 -704.145278 0.120454 BFGS: 81 10:26:02 -704.148286 0.122961 BFGS: 82 10:26:03 -704.151422 0.124315 BFGS: 83 10:26:04 -704.156028 0.180937 BFGS: 84 10:26:04 -704.170920 0.208695 BFGS: 85 10:26:05 -704.179945 0.238137 BFGS: 86 10:26:06 -704.187797 0.239784 BFGS: 87 10:26:07 -704.195006 0.231499 BFGS: 88 10:26:08 -704.201703 0.218184 BFGS: 89 10:26:08 -704.207960 0.202556 BFGS: 90 10:26:10 -704.213819 0.185805 BFGS: 91 10:26:10 -704.219313 0.168745 BFGS: 92 10:26:11 -704.224471 0.151813 BFGS: 93 10:26:12 -704.229320 0.136699 BFGS: 94 10:26:13 -704.233885 0.129806 BFGS: 95 10:26:14 -704.238190 0.123057 BFGS: 96 10:26:15 -704.242254 0.116461 BFGS: 97 10:26:16 -704.246098 0.110023 BFGS: 98 10:26:17 -704.249739 0.103742 BFGS: 99 10:26:17 -704.253191 0.097617 BFGS: 100 10:26:18 -704.256469 0.091644 BFGS: 101 10:26:19 -704.259585 0.085819 BFGS: 102 10:26:20 -704.262550 0.080138 BFGS: 103 10:26:20 -704.265373 0.074597 BFGS: 104 10:26:21 -704.268063 0.069191 BFGS: 105 10:26:22 -704.270627 0.063919 BFGS: 106 10:26:23 -704.273072 0.058775 BFGS: 107 10:26:23 -704.275402 0.053757 BFGS: 108 10:26:24 -704.277622 0.049159 BFGS: 109 10:26:25 -704.279737 0.048842 BFGS: 110 10:26:26 -704.281749 0.052126 BFGS: 111 10:26:27 -704.283660 0.057266 BFGS: 112 10:26:28 -704.285473 0.061881 BFGS: 113 10:26:28 -704.287187 0.065951 BFGS: 114 10:26:29 -704.288805 0.069460 BFGS: 115 10:26:30 -704.290326 0.072387 BFGS: 116 10:26:31 -704.291749 0.074713 BFGS: 117 10:26:31 -704.293074 0.076408 BFGS: 118 10:26:32 -704.294297 0.077437 BFGS: 119 10:26:33 -704.295417 0.077755 BFGS: 120 10:26:34 -704.296430 0.077298 BFGS: 121 10:26:35 -704.297331 0.075979 BFGS: 122 10:26:35 -704.298115 0.073668 BFGS: 123 10:26:36 -704.298772 0.070168 BFGS: 124 10:26:37 -704.299293 0.065143 BFGS: 125 10:26:37 -704.299659 0.057933 BFGS: 126 10:26:38 -704.299834 0.046801 BFGS: 127 10:26:39 -704.299854 0.033812 BFGS: 128 10:26:40 -704.299946 0.021618 BFGS: 129 10:26:40 -704.300158 0.004388 BFGS: 130 10:26:41 -704.300312 0.001599 BFGS: 131 10:26:41 -704.300381 0.000702 BFGS: 132 10:26:42 -704.300391 0.000091 BFGS: 133 10:26:43 -704.300392 0.000014 BFGS: 134 10:26:43 -704.300392 0.000007 BFGS: 135 10:26:44 -704.300392 0.000000 BFGS: 136 10:26:45 -704.300392 0.000000 BFGS: 137 10:26:45 -704.300392 0.000000 BFGS: 138 10:26:46 -704.300392 0.000000 BFGS: 139 10:26:47 -704.300392 0.000000 Minimization converged after 139 steps. Maximum force component: 6.282591281245672e-09 eV/Angstrom Maximum stress component: 4.0785132372075976e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.71279085e-01 0.00000000e+00 4.19041365e-32] [1.00000000e+00 2.71279085e-01 1.00000000e+00] [7.28720915e-01 7.28720915e-01 1.00000000e+00] [9.37945752e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.04612418e-01 3.33333333e-01] [3.95387582e-01 6.20542482e-02 3.33333333e-01] [6.04612418e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.37945752e-01 6.66666667e-01] [6.20542482e-02 3.95387582e-01 6.66666667e-01] [7.28720915e-01 4.30325215e-33 0.00000000e+00] [1.00000000e+00 7.28720915e-01 1.00000000e+00] [2.71279085e-01 2.71279085e-01 1.00000000e+00] [3.95387582e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.20542482e-02 3.33333333e-01] [9.37945752e-01 6.04612418e-01 3.33333333e-01] [6.20542482e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.95387582e-01 6.66666667e-01] [6.04612418e-01 9.37945752e-01 6.66666667e-01] [3.80495676e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 3.80495676e-01 5.00000000e-01] [6.19504324e-01 6.19504324e-01 5.00000000e-01] [4.71623428e-02 3.33333333e-01 8.33333333e-01] [6.66666667e-01 7.13829010e-01 8.33333333e-01] [2.86170990e-01 9.52837657e-01 8.33333333e-01] [7.13829010e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.71623428e-02 1.66666667e-01] [9.52837657e-01 2.86170990e-01 1.66666667e-01] [6.19504324e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.19504324e-01 5.00000000e-01] [3.80495676e-01 3.80495676e-01 5.00000000e-01] [2.86170990e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 9.52837657e-01 8.33333333e-01] [4.71623428e-02 7.13829010e-01 8.33333333e-01] [9.52837657e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.86170990e-01 1.66666667e-01] [7.13829010e-01 4.71623428e-02 1.66666667e-01] [7.95925640e-01 2.04074360e-01 4.61654637e-01] [7.95925640e-01 5.91851279e-01 4.61654637e-01] [4.08148721e-01 2.04074360e-01 4.61654637e-01] [2.04074360e-01 7.95925640e-01 5.38345363e-01] [5.91851279e-01 7.95925640e-01 5.38345363e-01] [2.04074360e-01 4.08148721e-01 5.38345363e-01] [4.62592306e-01 5.37407694e-01 7.94987970e-01] [4.62592306e-01 9.25184613e-01 7.94987970e-01] [7.48153873e-02 5.37407694e-01 7.94987970e-01] [8.70741027e-01 1.29258973e-01 8.71678697e-01] [2.58517946e-01 1.29258973e-01 8.71678697e-01] [8.70741027e-01 7.41482054e-01 8.71678697e-01] [1.29258973e-01 8.70741027e-01 1.28321303e-01] [1.29258973e-01 2.58517946e-01 1.28321303e-01] [7.41482054e-01 8.70741027e-01 1.28321303e-01] [5.37407694e-01 4.62592306e-01 2.05012030e-01] [9.25184613e-01 4.62592306e-01 2.05012030e-01] [5.37407694e-01 7.48153873e-02 2.05012030e-01] [9.14168872e-01 8.58311280e-02 9.97978097e-02] [9.14168872e-01 8.28337744e-01 9.97978097e-02] [1.71662256e-01 8.58311280e-02 9.97978097e-02] [8.58311280e-02 9.14168872e-01 9.00202190e-01] [8.28337744e-01 9.14168872e-01 9.00202190e-01] [8.58311280e-02 1.71662256e-01 9.00202190e-01] [5.80835539e-01 4.19164461e-01 4.33131143e-01] [5.80835539e-01 1.61671077e-01 4.33131143e-01] [8.38328923e-01 4.19164461e-01 4.33131143e-01] [7.52497795e-01 2.47502205e-01 2.33535524e-01] [4.95004411e-01 2.47502205e-01 2.33535524e-01] [7.52497795e-01 5.04995589e-01 2.33535524e-01] [2.47502205e-01 7.52497795e-01 7.66464476e-01] [2.47502205e-01 4.95004411e-01 7.66464476e-01] [5.04995589e-01 7.52497795e-01 7.66464476e-01] [4.19164461e-01 5.80835539e-01 5.66868857e-01] [1.61671077e-01 5.80835539e-01 5.66868857e-01] [4.19164461e-01 8.38328923e-01 5.66868857e-01] [6.66622716e-01 5.59028243e-01 4.32065507e-01] [4.40971757e-01 1.07594473e-01 4.32065507e-01] [8.92405527e-01 3.33377284e-01 4.32065507e-01] [5.59028243e-01 6.66622716e-01 5.67934493e-01] [1.07594473e-01 4.40971757e-01 5.67934493e-01] [3.33377284e-01 8.92405527e-01 5.67934493e-01] [3.33289383e-01 8.92361577e-01 7.65398840e-01] [1.07638423e-01 4.40927806e-01 7.65398840e-01] [5.59072194e-01 6.66710617e-01 7.65398840e-01] [2.25694910e-01 9.99956050e-01 9.01267827e-01] [7.74261140e-01 7.74305090e-01 9.01267827e-01] [4.39504238e-05 2.25738860e-01 9.01267827e-01] [9.99956050e-01 2.25694910e-01 9.87321734e-02] [7.74305090e-01 7.74261140e-01 9.87321734e-02] [2.25738860e-01 4.39504238e-05 9.87321734e-02] [8.92361577e-01 3.33289383e-01 2.34601160e-01] [4.40927806e-01 1.07638423e-01 2.34601160e-01] [6.66710617e-01 5.59072194e-01 2.34601160e-01] [3.33377284e-01 4.40971757e-01 5.67934493e-01] [5.59028243e-01 8.92405527e-01 5.67934493e-01] [1.07594473e-01 6.66622716e-01 5.67934493e-01] [4.40971757e-01 3.33377284e-01 4.32065507e-01] [8.92405527e-01 5.59028243e-01 4.32065507e-01] [6.66622716e-01 1.07594473e-01 4.32065507e-01] [4.39504238e-05 7.74305090e-01 9.01267827e-01] [2.25694910e-01 2.25738860e-01 9.01267827e-01] [7.74261140e-01 9.99956050e-01 9.01267827e-01] [1.07638423e-01 6.66710617e-01 7.65398840e-01] [5.59072194e-01 8.92361577e-01 7.65398840e-01] [3.33289383e-01 4.40927806e-01 7.65398840e-01] [6.66710617e-01 1.07638423e-01 2.34601160e-01] [8.92361577e-01 5.59072194e-01 2.34601160e-01] [4.40927806e-01 3.33289383e-01 2.34601160e-01] [7.74305090e-01 4.39504238e-05 9.87321734e-02] [2.25738860e-01 2.25694910e-01 9.87321734e-02] [9.99956050e-01 7.74261140e-01 9.87321734e-02]] cellpar = Cell([[13.229792257371248, 6.438230795635182e-17, 1.8661001542214118e-17], [-6.614896128685623, 11.457336181674108, 9.952446404011906e-17], [2.1600379609422623e-17, 2.298168598858595e-15, 15.130156381003184]]) forces = [[-8.72448727e-10 -4.34214828e-27 -1.18817631e-27] [ 4.36224364e-10 -7.55562761e-10 -6.45712246e-27] [ 4.36224364e-10 7.55562761e-10 7.35884464e-27] [-8.72448727e-10 -4.31001230e-27 -9.75988065e-28] [ 4.36224364e-10 -7.55562761e-10 -5.96908950e-27] [ 4.36224364e-10 7.55562761e-10 7.53920465e-27] [-8.72448727e-10 -4.34214828e-27 -1.16695749e-27] [ 4.36224364e-10 -7.55562761e-10 -6.41468481e-27] [ 4.36224364e-10 7.55562761e-10 7.34823523e-27] [ 8.72448727e-10 4.31001230e-27 7.63799818e-28] [-4.36224364e-10 7.55562761e-10 6.51016952e-27] [-4.36224364e-10 -7.55562761e-10 -7.24214111e-27] [ 8.72448727e-10 4.34214828e-27 1.10330101e-27] [-4.36224364e-10 7.55562761e-10 6.05396479e-27] [-4.36224364e-10 -7.55562761e-10 -7.36945405e-27] [ 8.72448727e-10 4.31202080e-27 7.63799818e-28] [-4.36224364e-10 7.55562761e-10 6.47834129e-27] [-4.36224364e-10 -7.55562761e-10 -7.26335993e-27] [-3.05201296e-09 -1.49810552e-26 -4.45348362e-27] [ 1.52600648e-09 -2.64312076e-09 -2.29754549e-26] [ 1.52600648e-09 2.64312076e-09 2.71265702e-26] [-3.05201296e-09 -1.46596954e-26 -3.88057536e-27] [ 1.52600648e-09 -2.64312076e-09 -2.28322278e-26] [ 1.52600648e-09 2.64312076e-09 2.74342432e-26] [-3.05201296e-09 -1.49649872e-26 -4.45348362e-27] [ 1.52600648e-09 -2.64312076e-09 -2.29807596e-26] [ 1.52600648e-09 2.64312076e-09 2.71371797e-26] [ 3.05201296e-09 1.45311515e-26 4.13520125e-27] [-1.52600648e-09 2.64312076e-09 2.28216184e-26] [-1.52600648e-09 -2.64312076e-09 -2.70576091e-26] [ 3.05201296e-09 1.51095991e-26 3.83813771e-27] [-1.52600648e-09 2.64312076e-09 2.30019784e-26] [-1.52600648e-09 -2.64312076e-09 -2.75403373e-26] [ 3.05201296e-09 1.45311515e-26 4.13520125e-27] [-1.52600648e-09 2.64312076e-09 2.28322278e-26] [-1.52600648e-09 -2.64312076e-09 -2.70523044e-26] [-1.22926111e-09 7.09714234e-10 -6.52478308e-10] [ 6.29857180e-26 -1.41942847e-09 -6.52478308e-10] [ 1.22926111e-09 7.09714234e-10 -6.52478308e-10] [ 1.22926111e-09 -7.09714234e-10 6.52478308e-10] [-1.22926111e-09 -7.09714234e-10 6.52478308e-10] [ 2.47207012e-25 1.41942847e-09 6.52478308e-10] [-1.22926111e-09 7.09714234e-10 -6.52478308e-10] [-4.18198069e-25 -1.41942847e-09 -6.52478308e-10] [ 1.22926111e-09 7.09714234e-10 -6.52478308e-10] [ 1.22926111e-09 -7.09714234e-10 6.52478308e-10] [-1.22926111e-09 -7.09714234e-10 6.52478308e-10] [ 1.43809435e-25 1.41942847e-09 6.52478308e-10] [-1.22926111e-09 7.09714234e-10 -6.52478308e-10] [-7.62159545e-26 -1.41942847e-09 -6.52478308e-10] [ 1.22926111e-09 7.09714234e-10 -6.52478308e-10] [ 1.22926111e-09 -7.09714234e-10 6.52478308e-10] [-1.22926111e-09 -7.09714234e-10 6.52478308e-10] [-6.29857180e-26 1.41942847e-09 6.52478308e-10] [ 5.44088365e-09 -3.14129564e-09 -1.17685098e-09] [ 3.09107745e-25 6.28259128e-09 -1.17685098e-09] [-5.44088365e-09 -3.14129564e-09 -1.17685098e-09] [-5.44088365e-09 3.14129564e-09 1.17685098e-09] [ 5.44088365e-09 3.14129564e-09 1.17685098e-09] [ 1.05882071e-24 -6.28259128e-09 1.17685098e-09] [ 5.44088365e-09 -3.14129564e-09 -1.17685098e-09] [-2.31640100e-25 6.28259128e-09 -1.17685098e-09] [-5.44088365e-09 -3.14129564e-09 -1.17685098e-09] [-5.44088365e-09 3.14129564e-09 1.17685098e-09] [ 5.44088365e-09 3.14129564e-09 1.17685098e-09] [-1.13628836e-24 -6.28259128e-09 1.17685098e-09] [ 5.44088365e-09 -3.14129564e-09 -1.17685098e-09] [ 5.95540512e-25 6.28259128e-09 -1.17685098e-09] [-5.44088365e-09 -3.14129564e-09 -1.17685098e-09] [-5.44088365e-09 3.14129564e-09 1.17685098e-09] [ 5.44088365e-09 3.14129564e-09 1.17685098e-09] [-1.27950474e-24 -6.28259128e-09 1.17685098e-09] [-4.49623434e-09 -7.74513579e-10 -2.00081893e-09] [ 2.91886561e-09 -3.50659637e-09 -2.00081893e-09] [ 1.57736874e-09 4.28110995e-09 -2.00081893e-09] [ 1.57736874e-09 -4.28110995e-09 2.00081893e-09] [-4.49623434e-09 7.74513579e-10 2.00081893e-09] [ 2.91886561e-09 3.50659637e-09 2.00081893e-09] [-4.49623434e-09 -7.74513579e-10 -2.00081893e-09] [ 2.91886561e-09 -3.50659637e-09 -2.00081893e-09] [ 1.57736874e-09 4.28110995e-09 -2.00081893e-09] [ 1.57736874e-09 -4.28110995e-09 2.00081893e-09] [-4.49623434e-09 7.74513579e-10 2.00081893e-09] [ 2.91886561e-09 3.50659637e-09 2.00081893e-09] [-4.49623434e-09 -7.74513579e-10 -2.00081893e-09] [ 2.91886561e-09 -3.50659637e-09 -2.00081893e-09] [ 1.57736874e-09 4.28110995e-09 -2.00081893e-09] [ 1.57736874e-09 -4.28110995e-09 2.00081893e-09] [-4.49623434e-09 7.74513579e-10 2.00081893e-09] [ 2.91886561e-09 3.50659637e-09 2.00081893e-09] [ 4.49623434e-09 7.74513579e-10 2.00081893e-09] [-2.91886561e-09 3.50659637e-09 2.00081893e-09] [-1.57736874e-09 -4.28110995e-09 2.00081893e-09] [-1.57736874e-09 4.28110995e-09 -2.00081893e-09] [ 4.49623434e-09 -7.74513579e-10 -2.00081893e-09] [-2.91886561e-09 -3.50659637e-09 -2.00081893e-09] [ 4.49623434e-09 7.74513579e-10 2.00081893e-09] [-2.91886561e-09 3.50659637e-09 2.00081893e-09] [-1.57736874e-09 -4.28110995e-09 2.00081893e-09] [-1.57736874e-09 4.28110995e-09 -2.00081893e-09] [ 4.49623434e-09 -7.74513579e-10 -2.00081893e-09] [-2.91886561e-09 -3.50659637e-09 -2.00081893e-09] [ 4.49623434e-09 7.74513579e-10 2.00081893e-09] [-2.91886561e-09 3.50659637e-09 2.00081893e-09] [-1.57736874e-09 -4.28110995e-09 2.00081893e-09] [-1.57736874e-09 4.28110995e-09 -2.00081893e-09] [ 4.49623434e-09 -7.74513579e-10 -2.00081893e-09] [-2.91886561e-09 -3.50659637e-09 -2.00081893e-09]] stress = [-3.29864481e-11 -3.29864481e-11 -4.07851324e-11 -8.59152351e-27 -4.74145924e-27 3.41537715e-27] energy per atom = -6.4252933052779335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0