element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 15:57:22 -296.445959 1.657921 BFGS: 1 15:57:23 -296.626063 1.643933 BFGS: 2 15:57:23 -296.944309 1.620716 BFGS: 3 15:57:23 -297.215547 1.608673 BFGS: 4 15:57:23 -297.458567 1.595416 BFGS: 5 15:57:24 -297.683862 1.581343 BFGS: 6 15:57:24 -297.897500 1.566735 BFGS: 7 15:57:24 -298.103392 1.551769 BFGS: 8 15:57:24 -298.303974 1.536564 BFGS: 9 15:57:24 -298.500802 1.521204 BFGS: 10 15:57:24 -298.694891 1.505743 BFGS: 11 15:57:24 -298.886918 1.490221 BFGS: 12 15:57:24 -299.077335 1.474665 BFGS: 13 15:57:24 -299.266450 1.459093 BFGS: 14 15:57:25 -299.454472 1.443516 BFGS: 15 15:57:25 -299.641540 1.427944 BFGS: 16 15:57:25 -299.827744 1.412379 BFGS: 17 15:57:25 -300.013140 1.396826 BFGS: 18 15:57:25 -300.197758 1.381286 BFGS: 19 15:57:25 -300.381610 1.365758 BFGS: 20 15:57:25 -300.564694 1.350241 BFGS: 21 15:57:25 -300.746996 1.334736 BFGS: 22 15:57:25 -300.928495 1.319239 BFGS: 23 15:57:25 -301.109162 1.303749 BFGS: 24 15:57:25 -301.288966 1.288265 BFGS: 25 15:57:25 -301.467869 1.272784 BFGS: 26 15:57:25 -301.645832 1.257304 BFGS: 27 15:57:25 -301.822812 1.241823 BFGS: 28 15:57:25 -301.998766 1.226338 BFGS: 29 15:57:25 -302.173648 1.210848 BFGS: 30 15:57:25 -302.347411 1.195350 BFGS: 31 15:57:25 -302.520008 1.179843 BFGS: 32 15:57:25 -302.691390 1.164324 BFGS: 33 15:57:25 -302.861509 1.148792 BFGS: 34 15:57:25 -303.030317 1.133244 BFGS: 35 15:57:26 -303.197763 1.117679 BFGS: 36 15:57:26 -303.363801 1.102095 BFGS: 37 15:57:26 -303.528380 1.086490 BFGS: 38 15:57:26 -303.691453 1.070863 BFGS: 39 15:57:26 -303.852972 1.055212 BFGS: 40 15:57:26 -304.012888 1.039535 BFGS: 41 15:57:26 -304.171156 1.023831 BFGS: 42 15:57:26 -304.327727 1.008099 BFGS: 43 15:57:26 -304.482558 0.992336 BFGS: 44 15:57:26 -304.635601 0.976542 BFGS: 45 15:57:26 -304.786813 0.960715 BFGS: 46 15:57:26 -304.936149 0.944854 BFGS: 47 15:57:26 -305.083567 0.928958 BFGS: 48 15:57:26 -305.229023 0.913025 BFGS: 49 15:57:26 -305.372477 0.897055 BFGS: 50 15:57:26 -305.513888 0.881046 BFGS: 51 15:57:26 -305.653214 0.864996 BFGS: 52 15:57:26 -305.790417 0.848906 BFGS: 53 15:57:26 -305.925459 0.832773 BFGS: 54 15:57:26 -306.058301 0.816597 BFGS: 55 15:57:26 -306.188907 0.800377 BFGS: 56 15:57:26 -306.317240 0.784111 BFGS: 57 15:57:26 -306.443264 0.767800 BFGS: 58 15:57:27 -306.566944 0.751441 BFGS: 59 15:57:27 -306.688248 0.735035 BFGS: 60 15:57:27 -306.807140 0.718580 BFGS: 61 15:57:27 -306.923588 0.702075 BFGS: 62 15:57:27 -307.037561 0.685519 BFGS: 63 15:57:27 -307.149026 0.668913 BFGS: 64 15:57:27 -307.257953 0.652254 BFGS: 65 15:57:27 -307.364312 0.635543 BFGS: 66 15:57:27 -307.468072 0.618779 BFGS: 67 15:57:27 -307.569205 0.601960 BFGS: 68 15:57:27 -307.667681 0.585087 BFGS: 69 15:57:27 -307.763474 0.568158 BFGS: 70 15:57:27 -307.856555 0.551174 BFGS: 71 15:57:27 -307.946897 0.534132 BFGS: 72 15:57:27 -308.034474 0.517035 BFGS: 73 15:57:27 -308.119259 0.499879 BFGS: 74 15:57:27 -308.201227 0.482666 BFGS: 75 15:57:27 -308.280352 0.465394 BFGS: 76 15:57:27 -308.356609 0.448063 BFGS: 77 15:57:27 -308.429973 0.430674 BFGS: 78 15:57:27 -308.500421 0.413225 BFGS: 79 15:57:27 -308.567928 0.395716 BFGS: 80 15:57:27 -308.632470 0.378148 BFGS: 81 15:57:27 -308.694025 0.360519 BFGS: 82 15:57:28 -308.752569 0.342830 BFGS: 83 15:57:28 -308.808079 0.325082 BFGS: 84 15:57:28 -308.860533 0.307273 BFGS: 85 15:57:28 -308.909909 0.289404 BFGS: 86 15:57:28 -308.956184 0.271476 BFGS: 87 15:57:28 -308.999337 0.253488 BFGS: 88 15:57:28 -309.039346 0.235441 BFGS: 89 15:57:28 -309.076190 0.217336 BFGS: 90 15:57:28 -309.109847 0.199175 BFGS: 91 15:57:29 -309.140296 0.180957 BFGS: 92 15:57:29 -309.167516 0.162684 BFGS: 93 15:57:29 -309.191486 0.144359 BFGS: 94 15:57:29 -309.212186 0.125985 BFGS: 95 15:57:29 -309.229596 0.107564 BFGS: 96 15:57:29 -309.243695 0.089104 BFGS: 97 15:57:30 -309.254464 0.070613 BFGS: 98 15:57:30 -309.261885 0.052108 BFGS: 99 15:57:30 -309.265944 0.033622 BFGS: 100 15:57:30 -309.266805 0.022222 BFGS: 101 15:57:30 -309.266865 0.022388 BFGS: 102 15:57:30 -309.267554 0.022712 BFGS: 103 15:57:30 -309.267640 0.025028 BFGS: 104 15:57:30 -309.267695 0.026809 BFGS: 105 15:57:30 -309.267768 0.028006 BFGS: 106 15:57:30 -309.267946 0.028930 BFGS: 107 15:57:30 -309.268217 0.027863 BFGS: 108 15:57:30 -309.268540 0.023860 BFGS: 109 15:57:30 -309.268790 0.018865 BFGS: 110 15:57:30 -309.268974 0.016408 BFGS: 111 15:57:31 -309.269166 0.018674 BFGS: 112 15:57:31 -309.269411 0.019137 BFGS: 113 15:57:31 -309.269683 0.018514 BFGS: 114 15:57:31 -309.269950 0.021575 BFGS: 115 15:57:31 -309.270233 0.021355 BFGS: 116 15:57:31 -309.270590 0.021547 BFGS: 117 15:57:31 -309.270999 0.015387 BFGS: 118 15:57:31 -309.271338 0.015626 BFGS: 119 15:57:31 -309.271545 0.013741 BFGS: 120 15:57:31 -309.271684 0.010171 BFGS: 121 15:57:31 -309.271826 0.011793 BFGS: 122 15:57:31 -309.271996 0.012424 BFGS: 123 15:57:31 -309.272174 0.013215 BFGS: 124 15:57:31 -309.272323 0.009862 BFGS: 125 15:57:31 -309.272424 0.007755 BFGS: 126 15:57:31 -309.272484 0.005820 BFGS: 127 15:57:31 -309.272520 0.006448 BFGS: 128 15:57:31 -309.272544 0.005680 BFGS: 129 15:57:31 -309.272560 0.003998 BFGS: 130 15:57:31 -309.272570 0.002986 BFGS: 131 15:57:31 -309.272575 0.002350 BFGS: 132 15:57:31 -309.272577 0.001386 BFGS: 133 15:57:32 -309.272579 0.001360 BFGS: 134 15:57:32 -309.272580 0.001116 BFGS: 135 15:57:32 -309.272580 0.000777 BFGS: 136 15:57:32 -309.272581 0.000703 BFGS: 137 15:57:32 -309.272581 0.000948 BFGS: 138 15:57:32 -309.272582 0.001094 BFGS: 139 15:57:32 -309.272582 0.000846 BFGS: 140 15:57:32 -309.272583 0.000495 BFGS: 141 15:57:32 -309.272583 0.000341 BFGS: 142 15:57:32 -309.272583 0.000278 BFGS: 143 15:57:32 -309.272583 0.000249 BFGS: 144 15:57:32 -309.272583 0.000242 BFGS: 145 15:57:32 -309.272583 0.000248 BFGS: 146 15:57:32 -309.272583 0.000259 BFGS: 147 15:57:32 -309.272583 0.000267 BFGS: 148 15:57:32 -309.272583 0.000268 BFGS: 149 15:57:32 -309.272583 0.000259 BFGS: 150 15:57:32 -309.272583 0.000237 BFGS: 151 15:57:32 -309.272583 0.000216 BFGS: 152 15:57:32 -309.272583 0.000193 BFGS: 153 15:57:32 -309.272583 0.000183 BFGS: 154 15:57:32 -309.272583 0.000158 BFGS: 155 15:57:33 -309.272583 0.000218 BFGS: 156 15:57:33 -309.272584 0.000237 BFGS: 157 15:57:33 -309.272584 0.000223 BFGS: 158 15:57:33 -309.272584 0.000210 BFGS: 159 15:57:33 -309.272584 0.000188 BFGS: 160 15:57:33 -309.272584 0.000120 BFGS: 161 15:57:33 -309.272584 0.000053 BFGS: 162 15:57:33 -309.272584 0.000015 BFGS: 163 15:57:33 -309.272584 0.000013 BFGS: 164 15:57:33 -309.272584 0.000010 BFGS: 165 15:57:33 -309.272584 0.000005 BFGS: 166 15:57:33 -309.272584 0.000002 BFGS: 167 15:57:33 -309.272584 0.000001 BFGS: 168 15:57:33 -309.272584 0.000001 BFGS: 169 15:57:33 -309.272584 0.000000 BFGS: 170 15:57:33 -309.272584 0.000000 BFGS: 171 15:57:33 -309.272584 0.000000 BFGS: 172 15:57:33 -309.272584 0.000000 BFGS: 173 15:57:33 -309.272584 0.000000 Minimization converged after 173 steps. Maximum force component: 9.01790377998557e-09 eV/Angstrom Maximum stress component: 5.854649922821817e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.96117362e-35 1.43963397e-01 2.50000000e-01] [2.46368724e-35 8.56036603e-01 7.50000000e-01] [5.00000000e-01 6.43963397e-01 2.50000000e-01] [5.00000000e-01 3.56036603e-01 7.50000000e-01] [3.98088321e-01 1.38122874e-16 0.00000000e+00] [6.01911679e-01 1.38122874e-16 5.00000000e-01] [8.98088321e-01 5.00000000e-01 0.00000000e+00] [1.01911679e-01 5.00000000e-01 5.00000000e-01] [6.01911679e-01 1.38122874e-16 0.00000000e+00] [3.98088321e-01 1.38122874e-16 5.00000000e-01] [1.01911679e-01 5.00000000e-01 0.00000000e+00] [8.98088321e-01 5.00000000e-01 5.00000000e-01] [4.18953085e-37 7.53490716e-01 5.58866864e-01] [3.72855702e-38 2.46509284e-01 5.88668640e-02] [0.00000000e+00 7.53490716e-01 9.41133136e-01] [0.00000000e+00 2.46509284e-01 4.41133136e-01] [5.00000000e-01 2.53490716e-01 5.58866864e-01] [5.00000000e-01 7.46509284e-01 5.88668640e-02] [5.00000000e-01 2.53490716e-01 9.41133136e-01] [5.00000000e-01 7.46509284e-01 4.41133136e-01] [4.04087393e-39 5.81211962e-01 6.30269735e-01] [0.00000000e+00 4.18788038e-01 1.30269735e-01] [3.15639318e-37 5.81211962e-01 8.69730265e-01] [0.00000000e+00 4.18788038e-01 3.69730265e-01] [5.00000000e-01 8.12119618e-02 6.30269735e-01] [5.00000000e-01 9.18788038e-01 1.30269735e-01] [5.00000000e-01 8.12119618e-02 8.69730265e-01] [5.00000000e-01 9.18788038e-01 3.69730265e-01] [1.16825654e-01 4.40662696e-02 2.50000000e-01] [8.83174346e-01 9.55933730e-01 7.50000000e-01] [8.83174346e-01 4.40662696e-02 2.50000000e-01] [1.16825654e-01 9.55933730e-01 7.50000000e-01] [6.16825654e-01 5.44066270e-01 2.50000000e-01] [3.83174346e-01 4.55933730e-01 7.50000000e-01] [3.83174346e-01 5.44066270e-01 2.50000000e-01] [6.16825654e-01 4.55933730e-01 7.50000000e-01] [4.29122366e-01 3.71532031e-01 2.50000000e-01] [5.70877634e-01 6.28467969e-01 7.50000000e-01] [5.70877634e-01 3.71532031e-01 2.50000000e-01] [4.29122366e-01 6.28467969e-01 7.50000000e-01] [9.29122366e-01 8.71532031e-01 2.50000000e-01] [7.08776337e-02 1.28467969e-01 7.50000000e-01] [7.08776337e-02 8.71532031e-01 2.50000000e-01] [9.29122366e-01 1.28467969e-01 7.50000000e-01] [6.19819945e-01 2.87297460e-01 4.40489864e-01] [3.80180055e-01 7.12702540e-01 9.40489864e-01] [3.80180055e-01 2.87297460e-01 5.95101362e-02] [6.19819945e-01 7.12702540e-01 5.59510136e-01] [1.19819945e-01 7.87297460e-01 4.40489864e-01] [8.80180055e-01 2.12702540e-01 9.40489864e-01] [8.80180055e-01 7.87297460e-01 5.95101362e-02] [1.19819945e-01 2.12702540e-01 5.59510136e-01] [3.80180055e-01 7.12702540e-01 5.59510136e-01] [6.19819945e-01 2.87297460e-01 5.95101362e-02] [6.19819945e-01 7.12702540e-01 9.40489864e-01] [3.80180055e-01 2.87297460e-01 4.40489864e-01] [8.80180055e-01 2.12702540e-01 5.59510136e-01] [1.19819945e-01 7.87297460e-01 5.95101362e-02] [1.19819945e-01 2.12702540e-01 9.40489864e-01] [8.80180055e-01 7.87297460e-01 4.40489864e-01] [6.75710247e-01 1.24132377e-01 3.71376563e-01] [3.24289753e-01 8.75867623e-01 8.71376563e-01] [3.24289753e-01 1.24132377e-01 1.28623437e-01] [6.75710247e-01 8.75867623e-01 6.28623437e-01] [1.75710247e-01 6.24132377e-01 3.71376563e-01] [8.24289753e-01 3.75867623e-01 8.71376563e-01] [8.24289753e-01 6.24132377e-01 1.28623437e-01] [1.75710247e-01 3.75867623e-01 6.28623437e-01] [3.24289753e-01 8.75867623e-01 6.28623437e-01] [6.75710247e-01 1.24132377e-01 1.28623437e-01] [6.75710247e-01 8.75867623e-01 8.71376563e-01] [3.24289753e-01 1.24132377e-01 3.71376563e-01] [8.24289753e-01 3.75867623e-01 6.28623437e-01] [1.75710247e-01 6.24132377e-01 1.28623437e-01] [1.75710247e-01 3.75867623e-01 8.71376563e-01] [8.24289753e-01 6.24132377e-01 3.71376563e-01] [8.07392290e-01 8.12552095e-02 4.41958828e-01] [1.92607710e-01 9.18744791e-01 9.41958828e-01] [1.92607710e-01 8.12552095e-02 5.80411716e-02] [8.07392290e-01 9.18744791e-01 5.58041172e-01] [3.07392290e-01 5.81255209e-01 4.41958828e-01] [6.92607710e-01 4.18744791e-01 9.41958828e-01] [6.92607710e-01 5.81255209e-01 5.80411716e-02] [3.07392290e-01 4.18744791e-01 5.58041172e-01] [1.92607710e-01 9.18744791e-01 5.58041172e-01] [8.07392290e-01 8.12552095e-02 5.80411716e-02] [8.07392290e-01 9.18744791e-01 9.41958828e-01] [1.92607710e-01 8.12552095e-02 4.41958828e-01] [6.92607710e-01 4.18744791e-01 5.58041172e-01] [3.07392290e-01 5.81255209e-01 5.80411716e-02] [3.07392290e-01 4.18744791e-01 9.41958828e-01] [6.92607710e-01 5.81255209e-01 4.41958828e-01]] cellpar = Cell([[15.865530074896823, 7.795571454824497e-39, 0.0], [6.651163524129841e-38, 12.207147569148422, 0.0], [0.0, 0.0, 9.503844943197445]]) forces = [[-4.91347814e-47 -9.01790378e-09 0.00000000e+00] [ 4.91347814e-47 9.01790378e-09 0.00000000e+00] [-4.91347814e-47 -9.01790378e-09 0.00000000e+00] [ 4.91347814e-47 9.01790378e-09 0.00000000e+00] [ 4.33314139e-09 2.12910084e-48 0.00000000e+00] [-4.33314139e-09 -7.52323553e-32 0.00000000e+00] [ 4.33314139e-09 2.12910084e-48 0.00000000e+00] [-4.33314139e-09 -2.12910084e-48 0.00000000e+00] [-4.33314139e-09 -2.12910084e-48 0.00000000e+00] [ 4.33314139e-09 3.76161777e-32 0.00000000e+00] [-4.33314139e-09 -2.12910084e-48 0.00000000e+00] [ 4.33314139e-09 2.12910084e-48 0.00000000e+00] [-1.73185658e-47 -3.17854594e-09 -3.82438937e-09] [ 1.73185658e-47 3.17854594e-09 -3.82438937e-09] [-1.73185658e-47 -3.17854594e-09 3.82438937e-09] [ 1.73185658e-47 3.17854594e-09 3.82438937e-09] [-1.73185658e-47 -3.17854594e-09 -3.82438937e-09] [ 1.73185658e-47 3.17854594e-09 -3.82438937e-09] [-1.73185658e-47 -3.17854594e-09 3.82438937e-09] [ 1.73185658e-47 3.17854594e-09 3.82438937e-09] [-6.92032660e-48 -1.27011534e-09 -2.47166196e-09] [ 6.92032660e-48 1.27011534e-09 -2.47166196e-09] [-6.92032660e-48 -1.27011534e-09 2.47166196e-09] [ 6.92032660e-48 1.27011534e-09 2.47166196e-09] [-6.92032660e-48 -1.27011534e-09 -2.47166196e-09] [-9.77788783e-32 1.27011534e-09 -2.47166196e-09] [-4.88894391e-32 -1.27011534e-09 2.47166196e-09] [ 9.77788783e-32 1.27011534e-09 2.47166196e-09] [-4.66156521e-09 4.11397574e-09 0.00000000e+00] [ 4.66156521e-09 -4.11397574e-09 3.51431800e-31] [ 4.66156521e-09 4.11397574e-09 0.00000000e+00] [-4.66156521e-09 -4.11397574e-09 2.34287866e-31] [-4.66156521e-09 4.11397574e-09 0.00000000e+00] [ 4.66156521e-09 -4.11397574e-09 -3.51431800e-31] [ 4.66156521e-09 4.11397574e-09 0.00000000e+00] [-4.66156521e-09 -4.11397574e-09 1.17143933e-31] [-8.84837729e-09 -4.90714920e-09 9.37151466e-31] [ 8.84837729e-09 4.90714920e-09 -9.37151466e-31] [ 8.84837729e-09 -4.90714920e-09 9.37151466e-31] [-8.84837729e-09 4.90714920e-09 0.00000000e+00] [-8.84837729e-09 -4.90714920e-09 9.37151466e-31] [ 8.84837729e-09 4.90714920e-09 -1.17143933e-30] [ 8.84837729e-09 -4.90714920e-09 9.37151466e-31] [-8.84837729e-09 4.90714920e-09 -4.68575733e-31] [-3.25670156e-09 4.55983856e-09 -1.04613205e-09] [ 3.25670156e-09 -4.55983856e-09 -1.04613205e-09] [ 3.25670156e-09 4.55983856e-09 1.04613205e-09] [-3.25670156e-09 -4.55983856e-09 1.04613205e-09] [-3.25670156e-09 4.55983856e-09 -1.04613205e-09] [ 3.25670156e-09 -4.55983856e-09 -1.04613205e-09] [ 3.25670156e-09 4.55983856e-09 1.04613205e-09] [-3.25670156e-09 -4.55983856e-09 1.04613205e-09] [ 3.25670156e-09 -4.55983856e-09 1.04613205e-09] [-3.25670156e-09 4.55983856e-09 1.04613205e-09] [-3.25670156e-09 -4.55983856e-09 -1.04613205e-09] [ 3.25670156e-09 4.55983856e-09 -1.04613205e-09] [ 3.25670156e-09 -4.55983856e-09 1.04613205e-09] [-3.25670156e-09 4.55983856e-09 1.04613205e-09] [-3.25670156e-09 -4.55983856e-09 -1.04613205e-09] [ 3.25670156e-09 4.55983856e-09 -1.04613205e-09] [ 4.11328760e-09 -1.69465862e-09 -3.17550606e-09] [-4.11328760e-09 1.69465862e-09 -3.17550606e-09] [-4.11328760e-09 -1.69465862e-09 3.17550606e-09] [ 4.11328760e-09 1.69465862e-09 3.17550606e-09] [ 4.11328760e-09 -1.69465862e-09 -3.17550606e-09] [-4.11328760e-09 1.69465862e-09 -3.17550606e-09] [-4.11328760e-09 -1.69465862e-09 3.17550606e-09] [ 4.11328760e-09 1.69465862e-09 3.17550606e-09] [-4.11328760e-09 1.69465862e-09 3.17550606e-09] [ 4.11328760e-09 -1.69465862e-09 3.17550606e-09] [ 4.11328760e-09 1.69465862e-09 -3.17550606e-09] [-4.11328760e-09 -1.69465862e-09 -3.17550606e-09] [-4.11328760e-09 1.69465862e-09 3.17550606e-09] [ 4.11328760e-09 -1.69465862e-09 3.17550606e-09] [ 4.11328760e-09 1.69465862e-09 -3.17550606e-09] [-4.11328760e-09 -1.69465862e-09 -3.17550606e-09] [-3.04876313e-09 1.61078054e-09 -1.17195612e-09] [ 3.04876313e-09 -1.61078054e-09 -1.17195612e-09] [ 3.04876313e-09 1.61078054e-09 1.17195612e-09] [-3.04876313e-09 -1.61078054e-09 1.17195612e-09] [-3.04876313e-09 1.61078054e-09 -1.17195612e-09] [ 3.04876313e-09 -1.61078054e-09 -1.17195612e-09] [ 3.04876313e-09 1.61078054e-09 1.17195612e-09] [-3.04876313e-09 -1.61078054e-09 1.17195612e-09] [ 3.04876313e-09 -1.61078054e-09 1.17195612e-09] [-3.04876313e-09 1.61078054e-09 1.17195612e-09] [-3.04876313e-09 -1.61078054e-09 -1.17195612e-09] [ 3.04876313e-09 1.61078054e-09 -1.17195612e-09] [ 3.04876313e-09 -1.61078054e-09 1.17195612e-09] [-3.04876313e-09 1.61078054e-09 1.17195612e-09] [-3.04876313e-09 -1.61078054e-09 -1.17195612e-09] [ 3.04876313e-09 1.61078054e-09 -1.17195612e-09]] stress = [ 5.85464992e-11 3.59497558e-13 3.92133144e-11 0.00000000e+00 0.00000000e+00 -1.27286303e-34] energy per atom = -3.3616585194800765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0