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 16:48:42 -296.445959 1.6579 BFGS: 1 16:48:42 -296.626063 1.6439 BFGS: 2 16:48:42 -296.944309 1.6207 BFGS: 3 16:48:43 -297.215547 1.6087 BFGS: 4 16:48:43 -297.458567 1.5954 BFGS: 5 16:48:43 -297.683862 1.5813 BFGS: 6 16:48:43 -297.897500 1.5667 BFGS: 7 16:48:43 -298.103392 1.5518 BFGS: 8 16:48:43 -298.303974 1.5366 BFGS: 9 16:48:43 -298.500802 1.5212 BFGS: 10 16:48:44 -298.694891 1.5057 BFGS: 11 16:48:44 -298.886918 1.4902 BFGS: 12 16:48:44 -299.077335 1.4747 BFGS: 13 16:48:44 -299.266450 1.4591 BFGS: 14 16:48:44 -299.454472 1.4435 BFGS: 15 16:48:44 -299.641540 1.4279 BFGS: 16 16:48:44 -299.827744 1.4124 BFGS: 17 16:48:45 -300.013140 1.3968 BFGS: 18 16:48:45 -300.197758 1.3813 BFGS: 19 16:48:45 -300.381610 1.3658 BFGS: 20 16:48:45 -300.564694 1.3502 BFGS: 21 16:48:45 -300.746996 1.3347 BFGS: 22 16:48:45 -300.928495 1.3192 BFGS: 23 16:48:46 -301.109162 1.3037 BFGS: 24 16:48:46 -301.288966 1.2883 BFGS: 25 16:48:46 -301.467869 1.2728 BFGS: 26 16:48:46 -301.645832 1.2573 BFGS: 27 16:48:46 -301.822812 1.2418 BFGS: 28 16:48:46 -301.998766 1.2263 BFGS: 29 16:48:46 -302.173648 1.2108 BFGS: 30 16:48:46 -302.347411 1.1954 BFGS: 31 16:48:47 -302.520008 1.1798 BFGS: 32 16:48:47 -302.691390 1.1643 BFGS: 33 16:48:47 -302.861509 1.1488 BFGS: 34 16:48:47 -303.030317 1.1332 BFGS: 35 16:48:47 -303.197763 1.1177 BFGS: 36 16:48:47 -303.363801 1.1021 BFGS: 37 16:48:47 -303.528380 1.0865 BFGS: 38 16:48:47 -303.691453 1.0709 BFGS: 39 16:48:47 -303.852972 1.0552 BFGS: 40 16:48:48 -304.012888 1.0395 BFGS: 41 16:48:48 -304.171156 1.0238 BFGS: 42 16:48:48 -304.327727 1.0081 BFGS: 43 16:48:48 -304.482558 0.9923 BFGS: 44 16:48:48 -304.635601 0.9765 BFGS: 45 16:48:48 -304.786813 0.9607 BFGS: 46 16:48:48 -304.936149 0.9449 BFGS: 47 16:48:48 -305.083567 0.9290 BFGS: 48 16:48:48 -305.229023 0.9130 BFGS: 49 16:48:49 -305.372477 0.8971 BFGS: 50 16:48:49 -305.513888 0.8810 BFGS: 51 16:48:49 -305.653214 0.8650 BFGS: 52 16:48:49 -305.790417 0.8489 BFGS: 53 16:48:49 -305.925459 0.8328 BFGS: 54 16:48:49 -306.058301 0.8166 BFGS: 55 16:48:49 -306.188907 0.8004 BFGS: 56 16:48:49 -306.317240 0.7841 BFGS: 57 16:48:50 -306.443264 0.7678 BFGS: 58 16:48:50 -306.566944 0.7514 BFGS: 59 16:48:50 -306.688248 0.7350 BFGS: 60 16:48:50 -306.807140 0.7186 BFGS: 61 16:48:50 -306.923588 0.7021 BFGS: 62 16:48:50 -307.037561 0.6855 BFGS: 63 16:48:50 -307.149026 0.6689 BFGS: 64 16:48:50 -307.257953 0.6523 BFGS: 65 16:48:50 -307.364312 0.6355 BFGS: 66 16:48:51 -307.468072 0.6188 BFGS: 67 16:48:51 -307.569205 0.6020 BFGS: 68 16:48:51 -307.667681 0.5851 BFGS: 69 16:48:51 -307.763474 0.5682 BFGS: 70 16:48:51 -307.856555 0.5512 BFGS: 71 16:48:51 -307.946897 0.5341 BFGS: 72 16:48:51 -308.034474 0.5170 BFGS: 73 16:48:51 -308.119259 0.4999 BFGS: 74 16:48:51 -308.201227 0.4827 BFGS: 75 16:48:52 -308.280352 0.4654 BFGS: 76 16:48:52 -308.356609 0.4481 BFGS: 77 16:48:52 -308.429973 0.4307 BFGS: 78 16:48:52 -308.500421 0.4132 BFGS: 79 16:48:52 -308.567928 0.3957 BFGS: 80 16:48:52 -308.632470 0.3781 BFGS: 81 16:48:52 -308.694025 0.3605 BFGS: 82 16:48:52 -308.752569 0.3428 BFGS: 83 16:48:52 -308.808079 0.3251 BFGS: 84 16:48:52 -308.860533 0.3073 BFGS: 85 16:48:52 -308.909909 0.2894 BFGS: 86 16:48:52 -308.956184 0.2715 BFGS: 87 16:48:52 -308.999337 0.2535 BFGS: 88 16:48:53 -309.039346 0.2354 BFGS: 89 16:48:53 -309.076190 0.2173 BFGS: 90 16:48:53 -309.109847 0.1992 BFGS: 91 16:48:53 -309.140296 0.1810 BFGS: 92 16:48:53 -309.167516 0.1627 BFGS: 93 16:48:53 -309.191486 0.1444 BFGS: 94 16:48:53 -309.212186 0.1260 BFGS: 95 16:48:53 -309.229596 0.1076 BFGS: 96 16:48:53 -309.243695 0.0891 BFGS: 97 16:48:54 -309.254464 0.0706 BFGS: 98 16:48:54 -309.261885 0.0521 BFGS: 99 16:48:54 -309.265944 0.0336 BFGS: 100 16:48:54 -309.266805 0.0222 BFGS: 101 16:48:54 -309.266865 0.0224 BFGS: 102 16:48:54 -309.267554 0.0227 BFGS: 103 16:48:54 -309.267640 0.0250 BFGS: 104 16:48:54 -309.267695 0.0268 BFGS: 105 16:48:54 -309.267768 0.0280 BFGS: 106 16:48:54 -309.267946 0.0289 BFGS: 107 16:48:54 -309.268217 0.0279 BFGS: 108 16:48:55 -309.268540 0.0239 BFGS: 109 16:48:55 -309.268790 0.0189 BFGS: 110 16:48:55 -309.268974 0.0164 BFGS: 111 16:48:55 -309.269166 0.0187 BFGS: 112 16:48:55 -309.269411 0.0191 BFGS: 113 16:48:55 -309.269683 0.0185 BFGS: 114 16:48:55 -309.269950 0.0216 BFGS: 115 16:48:55 -309.270233 0.0214 BFGS: 116 16:48:55 -309.270590 0.0215 BFGS: 117 16:48:55 -309.270999 0.0154 BFGS: 118 16:48:55 -309.271338 0.0156 BFGS: 119 16:48:55 -309.271545 0.0137 BFGS: 120 16:48:56 -309.271684 0.0102 BFGS: 121 16:48:56 -309.271826 0.0118 BFGS: 122 16:48:56 -309.271996 0.0124 BFGS: 123 16:48:56 -309.272174 0.0132 BFGS: 124 16:48:56 -309.272323 0.0099 BFGS: 125 16:48:56 -309.272424 0.0078 BFGS: 126 16:48:56 -309.272484 0.0058 BFGS: 127 16:48:56 -309.272520 0.0064 BFGS: 128 16:48:57 -309.272544 0.0057 BFGS: 129 16:48:57 -309.272560 0.0040 BFGS: 130 16:48:57 -309.272570 0.0030 BFGS: 131 16:48:57 -309.272575 0.0024 BFGS: 132 16:48:57 -309.272577 0.0014 BFGS: 133 16:48:57 -309.272579 0.0014 BFGS: 134 16:48:57 -309.272580 0.0011 BFGS: 135 16:48:57 -309.272580 0.0008 BFGS: 136 16:48:57 -309.272581 0.0007 BFGS: 137 16:48:58 -309.272581 0.0009 BFGS: 138 16:48:58 -309.272582 0.0011 BFGS: 139 16:48:58 -309.272582 0.0008 BFGS: 140 16:48:58 -309.272583 0.0005 BFGS: 141 16:48:58 -309.272583 0.0003 BFGS: 142 16:48:58 -309.272583 0.0003 BFGS: 143 16:48:58 -309.272583 0.0002 BFGS: 144 16:48:58 -309.272583 0.0002 BFGS: 145 16:48:58 -309.272583 0.0002 BFGS: 146 16:48:58 -309.272583 0.0003 BFGS: 147 16:48:59 -309.272583 0.0003 BFGS: 148 16:48:59 -309.272583 0.0003 BFGS: 149 16:48:59 -309.272583 0.0003 BFGS: 150 16:48:59 -309.272583 0.0002 BFGS: 151 16:48:59 -309.272583 0.0002 BFGS: 152 16:48:59 -309.272583 0.0002 BFGS: 153 16:48:59 -309.272583 0.0002 BFGS: 154 16:48:59 -309.272583 0.0002 BFGS: 155 16:48:59 -309.272583 0.0002 BFGS: 156 16:49:00 -309.272584 0.0002 BFGS: 157 16:49:00 -309.272584 0.0002 BFGS: 158 16:49:00 -309.272584 0.0002 BFGS: 159 16:49:00 -309.272584 0.0002 BFGS: 160 16:49:00 -309.272584 0.0001 BFGS: 161 16:49:00 -309.272584 0.0001 BFGS: 162 16:49:00 -309.272584 0.0000 BFGS: 163 16:49:00 -309.272584 0.0000 BFGS: 164 16:49:00 -309.272584 0.0000 BFGS: 165 16:49:00 -309.272584 0.0000 BFGS: 166 16:49:00 -309.272584 0.0000 BFGS: 167 16:49:00 -309.272584 0.0000 BFGS: 168 16:49:00 -309.272584 0.0000 BFGS: 169 16:49:01 -309.272584 0.0000 BFGS: 170 16:49:01 -309.272584 0.0000 BFGS: 171 16:49:01 -309.272584 0.0000 BFGS: 172 16:49:01 -309.272584 0.0000 BFGS: 173 16:49:01 -309.272584 0.0000 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