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 09:42:47 -296.445959 1.657921 BFGS: 1 09:42:47 -296.626063 1.643933 BFGS: 2 09:42:47 -296.944309 1.620716 BFGS: 3 09:42:48 -297.215547 1.608673 BFGS: 4 09:42:48 -297.458567 1.595416 BFGS: 5 09:42:48 -297.683862 1.581343 BFGS: 6 09:42:49 -297.897500 1.566735 BFGS: 7 09:42:49 -298.103392 1.551769 BFGS: 8 09:42:49 -298.303974 1.536564 BFGS: 9 09:42:49 -298.500802 1.521204 BFGS: 10 09:42:49 -298.694891 1.505743 BFGS: 11 09:42:49 -298.886918 1.490221 BFGS: 12 09:42:50 -299.077335 1.474665 BFGS: 13 09:42:50 -299.266450 1.459093 BFGS: 14 09:42:50 -299.454472 1.443516 BFGS: 15 09:42:50 -299.641540 1.427944 BFGS: 16 09:42:50 -299.827744 1.412379 BFGS: 17 09:42:50 -300.013140 1.396826 BFGS: 18 09:42:51 -300.197758 1.381286 BFGS: 19 09:42:51 -300.381610 1.365758 BFGS: 20 09:42:51 -300.564694 1.350241 BFGS: 21 09:42:51 -300.746996 1.334736 BFGS: 22 09:42:51 -300.928495 1.319239 BFGS: 23 09:42:51 -301.109162 1.303749 BFGS: 24 09:42:51 -301.288966 1.288265 BFGS: 25 09:42:52 -301.467869 1.272784 BFGS: 26 09:42:52 -301.645832 1.257304 BFGS: 27 09:42:52 -301.822812 1.241823 BFGS: 28 09:42:52 -301.998766 1.226338 BFGS: 29 09:42:52 -302.173648 1.210848 BFGS: 30 09:42:53 -302.347411 1.195350 BFGS: 31 09:42:53 -302.520008 1.179843 BFGS: 32 09:42:53 -302.691390 1.164324 BFGS: 33 09:42:53 -302.861509 1.148792 BFGS: 34 09:42:53 -303.030317 1.133244 BFGS: 35 09:42:53 -303.197763 1.117679 BFGS: 36 09:42:54 -303.363801 1.102095 BFGS: 37 09:42:54 -303.528380 1.086490 BFGS: 38 09:42:54 -303.691453 1.070863 BFGS: 39 09:42:54 -303.852972 1.055212 BFGS: 40 09:42:54 -304.012888 1.039535 BFGS: 41 09:42:54 -304.171156 1.023831 BFGS: 42 09:42:54 -304.327727 1.008099 BFGS: 43 09:42:55 -304.482558 0.992336 BFGS: 44 09:42:55 -304.635601 0.976542 BFGS: 45 09:42:55 -304.786813 0.960715 BFGS: 46 09:42:55 -304.936149 0.944854 BFGS: 47 09:42:55 -305.083567 0.928958 BFGS: 48 09:42:56 -305.229023 0.913025 BFGS: 49 09:42:56 -305.372477 0.897055 BFGS: 50 09:42:56 -305.513888 0.881046 BFGS: 51 09:42:56 -305.653214 0.864996 BFGS: 52 09:42:56 -305.790417 0.848906 BFGS: 53 09:42:57 -305.925459 0.832773 BFGS: 54 09:42:57 -306.058301 0.816597 BFGS: 55 09:42:57 -306.188907 0.800377 BFGS: 56 09:42:57 -306.317240 0.784111 BFGS: 57 09:42:58 -306.443264 0.767800 BFGS: 58 09:42:58 -306.566944 0.751441 BFGS: 59 09:42:58 -306.688248 0.735035 BFGS: 60 09:42:58 -306.807140 0.718580 BFGS: 61 09:42:58 -306.923588 0.702075 BFGS: 62 09:42:58 -307.037561 0.685519 BFGS: 63 09:42:58 -307.149026 0.668913 BFGS: 64 09:42:59 -307.257953 0.652254 BFGS: 65 09:42:59 -307.364312 0.635543 BFGS: 66 09:42:59 -307.468072 0.618779 BFGS: 67 09:42:59 -307.569205 0.601960 BFGS: 68 09:42:59 -307.667681 0.585087 BFGS: 69 09:42:59 -307.763474 0.568158 BFGS: 70 09:43:00 -307.856555 0.551174 BFGS: 71 09:43:00 -307.946897 0.534132 BFGS: 72 09:43:00 -308.034474 0.517035 BFGS: 73 09:43:00 -308.119259 0.499879 BFGS: 74 09:43:00 -308.201227 0.482666 BFGS: 75 09:43:00 -308.280352 0.465394 BFGS: 76 09:43:01 -308.356609 0.448063 BFGS: 77 09:43:01 -308.429973 0.430674 BFGS: 78 09:43:01 -308.500421 0.413225 BFGS: 79 09:43:01 -308.567928 0.395716 BFGS: 80 09:43:01 -308.632470 0.378148 BFGS: 81 09:43:01 -308.694025 0.360519 BFGS: 82 09:43:01 -308.752569 0.342830 BFGS: 83 09:43:02 -308.808079 0.325082 BFGS: 84 09:43:02 -308.860533 0.307273 BFGS: 85 09:43:02 -308.909909 0.289404 BFGS: 86 09:43:02 -308.956184 0.271476 BFGS: 87 09:43:02 -308.999337 0.253488 BFGS: 88 09:43:02 -309.039346 0.235441 BFGS: 89 09:43:02 -309.076190 0.217336 BFGS: 90 09:43:03 -309.109847 0.199175 BFGS: 91 09:43:03 -309.140296 0.180957 BFGS: 92 09:43:03 -309.167516 0.162684 BFGS: 93 09:43:03 -309.191486 0.144359 BFGS: 94 09:43:03 -309.212186 0.125985 BFGS: 95 09:43:03 -309.229596 0.107564 BFGS: 96 09:43:03 -309.243695 0.089104 BFGS: 97 09:43:03 -309.254464 0.070613 BFGS: 98 09:43:04 -309.261885 0.052108 BFGS: 99 09:43:04 -309.265944 0.033622 BFGS: 100 09:43:04 -309.266805 0.022222 BFGS: 101 09:43:04 -309.266865 0.022388 BFGS: 102 09:43:04 -309.267554 0.022712 BFGS: 103 09:43:04 -309.267640 0.025028 BFGS: 104 09:43:04 -309.267695 0.026809 BFGS: 105 09:43:04 -309.267768 0.028006 BFGS: 106 09:43:04 -309.267946 0.028930 BFGS: 107 09:43:04 -309.268217 0.027863 BFGS: 108 09:43:05 -309.268540 0.023860 BFGS: 109 09:43:05 -309.268790 0.018865 BFGS: 110 09:43:05 -309.268974 0.016408 BFGS: 111 09:43:05 -309.269166 0.018674 BFGS: 112 09:43:05 -309.269411 0.019137 BFGS: 113 09:43:05 -309.269683 0.018514 BFGS: 114 09:43:05 -309.269950 0.021575 BFGS: 115 09:43:05 -309.270233 0.021355 BFGS: 116 09:43:05 -309.270590 0.021547 BFGS: 117 09:43:05 -309.270999 0.015387 BFGS: 118 09:43:05 -309.271338 0.015626 BFGS: 119 09:43:05 -309.271545 0.013741 BFGS: 120 09:43:06 -309.271684 0.010171 BFGS: 121 09:43:06 -309.271826 0.011793 BFGS: 122 09:43:06 -309.271996 0.012424 BFGS: 123 09:43:06 -309.272174 0.013215 BFGS: 124 09:43:06 -309.272323 0.009862 BFGS: 125 09:43:06 -309.272424 0.007755 BFGS: 126 09:43:06 -309.272484 0.005820 BFGS: 127 09:43:06 -309.272520 0.006448 BFGS: 128 09:43:06 -309.272544 0.005680 BFGS: 129 09:43:06 -309.272560 0.003998 BFGS: 130 09:43:06 -309.272570 0.002986 BFGS: 131 09:43:06 -309.272575 0.002350 BFGS: 132 09:43:06 -309.272577 0.001386 BFGS: 133 09:43:07 -309.272579 0.001360 BFGS: 134 09:43:07 -309.272580 0.001116 BFGS: 135 09:43:07 -309.272580 0.000777 BFGS: 136 09:43:07 -309.272581 0.000703 BFGS: 137 09:43:07 -309.272581 0.000948 BFGS: 138 09:43:07 -309.272582 0.001094 BFGS: 139 09:43:07 -309.272582 0.000846 BFGS: 140 09:43:07 -309.272583 0.000495 BFGS: 141 09:43:07 -309.272583 0.000341 BFGS: 142 09:43:07 -309.272583 0.000278 BFGS: 143 09:43:07 -309.272583 0.000249 BFGS: 144 09:43:07 -309.272583 0.000242 BFGS: 145 09:43:07 -309.272583 0.000248 BFGS: 146 09:43:07 -309.272583 0.000259 BFGS: 147 09:43:07 -309.272583 0.000267 BFGS: 148 09:43:07 -309.272583 0.000268 BFGS: 149 09:43:07 -309.272583 0.000259 BFGS: 150 09:43:07 -309.272583 0.000237 BFGS: 151 09:43:07 -309.272583 0.000216 BFGS: 152 09:43:08 -309.272583 0.000193 BFGS: 153 09:43:08 -309.272583 0.000183 BFGS: 154 09:43:08 -309.272583 0.000158 BFGS: 155 09:43:08 -309.272583 0.000218 BFGS: 156 09:43:08 -309.272584 0.000237 BFGS: 157 09:43:08 -309.272584 0.000223 BFGS: 158 09:43:08 -309.272584 0.000210 BFGS: 159 09:43:08 -309.272584 0.000188 BFGS: 160 09:43:08 -309.272584 0.000120 BFGS: 161 09:43:08 -309.272584 0.000053 BFGS: 162 09:43:08 -309.272584 0.000015 BFGS: 163 09:43:08 -309.272584 0.000013 BFGS: 164 09:43:08 -309.272584 0.000010 BFGS: 165 09:43:08 -309.272584 0.000005 BFGS: 166 09:43:08 -309.272584 0.000002 BFGS: 167 09:43:08 -309.272584 0.000001 BFGS: 168 09:43:08 -309.272584 0.000001 BFGS: 169 09:43:08 -309.272584 0.000000 BFGS: 170 09:43:09 -309.272584 0.000000 BFGS: 171 09:43:09 -309.272584 0.000000 BFGS: 172 09:43:09 -309.272584 0.000000 BFGS: 173 09:43:09 -309.272584 0.000000 Minimization converged after 173 steps. Maximum force component: 9.017903358230923e-09 eV/Angstrom Maximum stress component: 5.854637183801793e-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 = [[6.80461996e-36 1.43963397e-01 2.50000000e-01] [0.00000000e+00 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 1.84356171e-38] [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 7.00317405e-39] [3.98088321e-01 1.38122874e-16 5.00000000e-01] [1.01911679e-01 5.00000000e-01 9.11015297e-38] [8.98088321e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.53490716e-01 5.58866864e-01] [1.71312594e-37 2.46509284e-01 5.88668640e-02] [6.09099825e-38 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] [0.00000000e+00 5.81211962e-01 6.30269735e-01] [0.00000000e+00 4.18788038e-01 1.30269735e-01] [5.96081325e-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, -9.425979020214067e-38, 0.0], [3.344399036748445e-37, 12.207147569148422, 0.0], [0.0, 0.0, 9.503844943197445]]) forces = [[-2.47064002e-46 -9.01790336e-09 0.00000000e+00] [ 2.47064002e-46 9.01790336e-09 -2.34287866e-31] [-2.47064002e-46 -9.01790336e-09 0.00000000e+00] [ 2.47064002e-46 9.01790336e-09 -2.34287866e-31] [ 4.33315083e-09 -2.57439799e-47 0.00000000e+00] [-4.33315083e-09 -1.12848533e-31 0.00000000e+00] [ 4.33315083e-09 -2.57439799e-47 0.00000000e+00] [-4.33315083e-09 -2.63313244e-31 2.34287866e-31] [-4.33315083e-09 2.57439799e-47 0.00000000e+00] [ 4.33315083e-09 1.50464711e-31 0.00000000e+00] [-4.33315083e-09 2.57439799e-47 0.00000000e+00] [ 4.33315083e-09 2.63313244e-31 -2.34287866e-31] [-8.70830438e-47 -3.17855481e-09 -3.82438627e-09] [-1.56446205e-30 3.17855481e-09 -3.82438627e-09] [-8.70830438e-47 -3.17855481e-09 3.82438627e-09] [-1.56446205e-30 3.17855481e-09 3.82438627e-09] [-8.70830438e-47 -3.17855481e-09 -3.82438627e-09] [-7.82231026e-31 3.17855481e-09 -3.82438627e-09] [-8.70830438e-47 -3.17855481e-09 3.82438627e-09] [-1.56446205e-30 3.17855481e-09 3.82438627e-09] [-3.47970743e-47 -1.27010269e-09 -2.47167344e-09] [ 3.47970743e-47 1.27010269e-09 -2.47167344e-09] [-1.95557757e-31 -1.27010269e-09 2.47167344e-09] [ 9.77788783e-32 1.27010269e-09 2.47167344e-09] [-3.47970743e-47 -1.27010269e-09 -2.47167344e-09] [ 3.47970743e-47 1.27010269e-09 -2.47167344e-09] [-3.91115513e-31 -1.27010269e-09 2.47167344e-09] [ 3.47970743e-47 1.27010269e-09 2.47167344e-09] [-4.66158482e-09 4.11394950e-09 0.00000000e+00] [ 4.66158482e-09 -4.11394950e-09 0.00000000e+00] [ 4.66158482e-09 4.11394950e-09 -9.37151466e-31] [-4.66158482e-09 -4.11394950e-09 9.37151466e-31] [-4.66158482e-09 4.11394950e-09 4.68575733e-31] [ 4.66158482e-09 -4.11394950e-09 -4.68575733e-31] [ 4.66158482e-09 4.11394950e-09 -4.68575733e-31] [-4.66158482e-09 -4.11394950e-09 4.68575733e-31] [-8.84841689e-09 -4.90711349e-09 0.00000000e+00] [ 8.84841689e-09 4.90711349e-09 1.68394404e-31] [ 8.84841689e-09 -4.90711349e-09 0.00000000e+00] [-8.84841689e-09 4.90711349e-09 1.75715900e-31] [-8.84841689e-09 -4.90711349e-09 0.00000000e+00] [ 8.84841689e-09 4.90711349e-09 5.85719666e-32] [ 8.84841689e-09 -4.90711349e-09 0.00000000e+00] [-8.84841689e-09 4.90711349e-09 -1.75715900e-31] [-3.25670322e-09 4.55982440e-09 -1.04612584e-09] [ 3.25670322e-09 -4.55982440e-09 -1.04612584e-09] [ 3.25670322e-09 4.55982440e-09 1.04612584e-09] [-3.25670322e-09 -4.55982440e-09 1.04612584e-09] [-3.25670322e-09 4.55982440e-09 -1.04612584e-09] [ 3.25670322e-09 -4.55982440e-09 -1.04612584e-09] [ 3.25670322e-09 4.55982440e-09 1.04612584e-09] [-3.25670322e-09 -4.55982440e-09 1.04612584e-09] [ 3.25670322e-09 -4.55982440e-09 1.04612584e-09] [-3.25670322e-09 4.55982440e-09 1.04612584e-09] [-3.25670322e-09 -4.55982440e-09 -1.04612584e-09] [ 3.25670322e-09 4.55982440e-09 -1.04612584e-09] [ 3.25670322e-09 -4.55982440e-09 1.04612584e-09] [-3.25670322e-09 4.55982440e-09 1.04612584e-09] [-3.25670322e-09 -4.55982440e-09 -1.04612584e-09] [ 3.25670322e-09 4.55982440e-09 -1.04612584e-09] [ 4.11328915e-09 -1.69464647e-09 -3.17550412e-09] [-4.11328915e-09 1.69464647e-09 -3.17550412e-09] [-4.11328915e-09 -1.69464647e-09 3.17550412e-09] [ 4.11328915e-09 1.69464647e-09 3.17550412e-09] [ 4.11328915e-09 -1.69464647e-09 -3.17550412e-09] [-4.11328915e-09 1.69464647e-09 -3.17550412e-09] [-4.11328915e-09 -1.69464647e-09 3.17550412e-09] [ 4.11328915e-09 1.69464647e-09 3.17550412e-09] [-4.11328915e-09 1.69464647e-09 3.17550412e-09] [ 4.11328915e-09 -1.69464647e-09 3.17550412e-09] [ 4.11328915e-09 1.69464647e-09 -3.17550412e-09] [-4.11328915e-09 -1.69464647e-09 -3.17550412e-09] [-4.11328915e-09 1.69464647e-09 3.17550412e-09] [ 4.11328915e-09 -1.69464647e-09 3.17550412e-09] [ 4.11328915e-09 1.69464647e-09 -3.17550412e-09] [-4.11328915e-09 -1.69464647e-09 -3.17550412e-09] [-3.04876343e-09 1.61075630e-09 -1.17193680e-09] [ 3.04876343e-09 -1.61075630e-09 -1.17193680e-09] [ 3.04876343e-09 1.61075630e-09 1.17193680e-09] [-3.04876343e-09 -1.61075630e-09 1.17193680e-09] [-3.04876343e-09 1.61075630e-09 -1.17193680e-09] [ 3.04876343e-09 -1.61075630e-09 -1.17193680e-09] [ 3.04876343e-09 1.61075630e-09 1.17193680e-09] [-3.04876343e-09 -1.61075630e-09 1.17193680e-09] [ 3.04876343e-09 -1.61075630e-09 1.17193680e-09] [-3.04876343e-09 1.61075630e-09 1.17193680e-09] [-3.04876343e-09 -1.61075630e-09 -1.17193680e-09] [ 3.04876343e-09 1.61075630e-09 -1.17193680e-09] [ 3.04876343e-09 -1.61075630e-09 1.17193680e-09] [-3.04876343e-09 1.61075630e-09 1.17193680e-09] [-3.04876343e-09 -1.61075630e-09 -1.17193680e-09] [ 3.04876343e-09 1.61075630e-09 -1.17193680e-09]] stress = [ 5.85463718e-11 3.59923157e-13 3.92132057e-11 0.00000000e+00 0.00000000e+00 -1.59816064e-48] energy per atom = -3.361658519480074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0