element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', '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: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:35:31 -447.585696 0.685200 BFGS: 1 16:35:31 -447.959936 0.509767 BFGS: 2 16:35:31 -448.570574 0.473962 BFGS: 3 16:35:31 -448.677891 0.380939 BFGS: 4 16:35:31 -448.875996 0.373102 BFGS: 5 16:35:31 -448.936975 0.371506 BFGS: 6 16:35:31 -449.029929 0.361933 BFGS: 7 16:35:32 -449.079909 0.352913 BFGS: 8 16:35:32 -449.121162 0.344333 BFGS: 9 16:35:32 -449.154911 0.332380 BFGS: 10 16:35:32 -449.196155 0.311899 BFGS: 11 16:35:32 -449.234680 0.293088 BFGS: 12 16:35:32 -449.272009 0.272414 BFGS: 13 16:35:32 -449.302876 0.250999 BFGS: 14 16:35:32 -449.327821 0.238606 BFGS: 15 16:35:32 -449.351994 0.234941 BFGS: 16 16:35:32 -449.370578 0.218974 BFGS: 17 16:35:32 -449.396671 0.241614 BFGS: 18 16:35:32 -449.426986 0.233893 BFGS: 19 16:35:33 -449.454877 0.207831 BFGS: 20 16:35:33 -449.484405 0.242279 BFGS: 21 16:35:33 -449.512874 0.277534 BFGS: 22 16:35:33 -449.542177 0.307623 BFGS: 23 16:35:33 -449.571784 0.334520 BFGS: 24 16:35:33 -449.601662 0.359511 BFGS: 25 16:35:33 -449.632298 0.383405 BFGS: 26 16:35:33 -449.664266 0.405328 BFGS: 27 16:35:33 -449.697785 0.422217 BFGS: 28 16:35:33 -449.731541 0.430437 BFGS: 29 16:35:33 -449.763810 0.431859 BFGS: 30 16:35:33 -449.794638 0.427584 BFGS: 31 16:35:33 -449.823789 0.421114 BFGS: 32 16:35:33 -449.852312 0.406013 BFGS: 33 16:35:34 -449.879021 0.393068 BFGS: 34 16:35:34 -449.905250 0.377559 BFGS: 35 16:35:34 -449.931041 0.360989 BFGS: 36 16:35:34 -449.956481 0.341032 BFGS: 37 16:35:34 -449.980505 0.330458 BFGS: 38 16:35:34 -450.004636 0.332608 BFGS: 39 16:35:34 -450.032303 0.331214 BFGS: 40 16:35:34 -450.058406 0.329336 BFGS: 41 16:35:34 -450.081989 0.324637 BFGS: 42 16:35:34 -450.106670 0.318604 BFGS: 43 16:35:34 -450.128048 0.315856 BFGS: 44 16:35:35 -450.152095 0.305116 BFGS: 45 16:35:35 -450.176024 0.292531 BFGS: 46 16:35:35 -450.202108 0.275919 BFGS: 47 16:35:35 -450.227438 0.256279 BFGS: 48 16:35:35 -450.255310 0.240332 BFGS: 49 16:35:35 -450.283018 0.250234 BFGS: 50 16:35:35 -450.313020 0.259393 BFGS: 51 16:35:35 -450.345597 0.266549 BFGS: 52 16:35:35 -450.373450 0.271828 BFGS: 53 16:35:36 -450.400554 0.275969 BFGS: 54 16:35:36 -450.432832 0.275936 BFGS: 55 16:35:36 -450.476863 0.319301 BFGS: 56 16:35:36 -450.543354 0.359085 BFGS: 57 16:35:36 -450.583426 0.324078 BFGS: 58 16:35:36 -450.614699 0.269828 BFGS: 59 16:35:36 -450.641087 0.214157 BFGS: 60 16:35:36 -450.663333 0.187785 BFGS: 61 16:35:36 -450.681339 0.151442 BFGS: 62 16:35:36 -450.691252 0.126362 BFGS: 63 16:35:36 -450.706160 0.125315 BFGS: 64 16:35:37 -450.713366 0.123335 BFGS: 65 16:35:37 -450.719394 0.122395 BFGS: 66 16:35:37 -450.723644 0.124075 BFGS: 67 16:35:37 -450.727578 0.129493 BFGS: 68 16:35:37 -450.730941 0.137342 BFGS: 69 16:35:38 -450.734617 0.144788 BFGS: 70 16:35:38 -450.738429 0.148855 BFGS: 71 16:35:38 -450.742946 0.149079 BFGS: 72 16:35:38 -450.746870 0.146585 BFGS: 73 16:35:38 -450.750371 0.148237 BFGS: 74 16:35:38 -450.754732 0.150714 BFGS: 75 16:35:39 -450.760676 0.156239 BFGS: 76 16:35:39 -450.767164 0.162237 BFGS: 77 16:35:40 -450.773871 0.166396 BFGS: 78 16:35:40 -450.780979 0.168248 BFGS: 79 16:35:41 -450.787841 0.167749 BFGS: 80 16:35:41 -450.794487 0.165495 BFGS: 81 16:35:41 -450.800922 0.162099 BFGS: 82 16:35:42 -450.807130 0.157963 BFGS: 83 16:35:42 -450.813113 0.153146 BFGS: 84 16:35:43 -450.818826 0.147731 BFGS: 85 16:35:43 -450.824222 0.141777 BFGS: 86 16:35:44 -450.829261 0.135406 BFGS: 87 16:35:44 -450.833924 0.128723 BFGS: 88 16:35:45 -450.838205 0.121700 BFGS: 89 16:35:45 -450.842141 0.114346 BFGS: 90 16:35:46 -450.845755 0.106763 BFGS: 91 16:35:46 -450.849074 0.099064 BFGS: 92 16:35:46 -450.852174 0.091263 BFGS: 93 16:35:47 -450.855172 0.083134 BFGS: 94 16:35:47 -450.858161 0.074625 BFGS: 95 16:35:47 -450.861171 0.065964 BFGS: 96 16:35:48 -450.864226 0.058919 BFGS: 97 16:35:48 -450.867350 0.060895 BFGS: 98 16:35:48 -450.870639 0.061470 BFGS: 99 16:35:48 -450.873744 0.061368 BFGS: 100 16:35:49 -450.876736 0.061116 BFGS: 101 16:35:49 -450.879083 0.056018 BFGS: 102 16:35:49 -450.882305 0.059253 BFGS: 103 16:35:49 -450.884880 0.061078 BFGS: 104 16:35:49 -450.887359 0.054814 BFGS: 105 16:35:50 -450.889629 0.032847 BFGS: 106 16:35:50 -450.890290 0.015996 BFGS: 107 16:35:50 -450.890711 0.012059 BFGS: 108 16:35:50 -450.890891 0.012728 BFGS: 109 16:35:51 -450.891029 0.013024 BFGS: 110 16:35:51 -450.891187 0.013563 BFGS: 111 16:35:51 -450.891492 0.012829 BFGS: 112 16:35:51 -450.891836 0.009881 BFGS: 113 16:35:51 -450.891979 0.009245 BFGS: 114 16:35:52 -450.892073 0.010004 BFGS: 115 16:35:52 -450.892109 0.010846 BFGS: 116 16:35:52 -450.892131 0.011041 BFGS: 117 16:35:52 -450.892153 0.010415 BFGS: 118 16:35:52 -450.892171 0.008530 BFGS: 119 16:35:52 -450.892187 0.006333 BFGS: 120 16:35:53 -450.892210 0.003486 BFGS: 121 16:35:53 -450.892227 0.002825 BFGS: 122 16:35:53 -450.892238 0.001952 BFGS: 123 16:35:53 -450.892245 0.001250 BFGS: 124 16:35:53 -450.892247 0.000591 BFGS: 125 16:35:54 -450.892248 0.000283 BFGS: 126 16:35:54 -450.892248 0.000159 BFGS: 127 16:35:54 -450.892248 0.000082 BFGS: 128 16:35:54 -450.892248 0.000044 BFGS: 129 16:35:54 -450.892248 0.000023 BFGS: 130 16:35:54 -450.892248 0.000010 BFGS: 131 16:35:55 -450.892248 0.000007 BFGS: 132 16:35:55 -450.892248 0.000005 BFGS: 133 16:35:55 -450.892248 0.000003 BFGS: 134 16:35:55 -450.892248 0.000001 BFGS: 135 16:35:55 -450.892248 0.000001 BFGS: 136 16:35:56 -450.892248 0.000000 BFGS: 137 16:35:56 -450.892248 0.000000 BFGS: 138 16:35:56 -450.892248 0.000000 BFGS: 139 16:35:56 -450.892248 0.000000 BFGS: 140 16:35:56 -450.892248 0.000000 BFGS: 141 16:35:57 -450.892248 0.000000 BFGS: 142 16:35:57 -450.892248 0.000000 BFGS: 143 16:35:57 -450.892248 0.000000 BFGS: 144 16:35:57 -450.892248 0.000000 BFGS: 145 16:35:57 -450.892248 0.000000 BFGS: 146 16:35:57 -450.892248 0.000000 Minimization converged after 146 steps. Maximum force component: 8.582168239523038e-09 eV/Angstrom Maximum stress component: 1.592011257697433e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.38354556e-34 7.86170622e-34 2.23079552e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.40528247e-33 1.91501166e-01 9.50441826e-01] [1.17790017e-32 8.08498834e-01 9.50441826e-01] [3.08498834e-01 5.00000000e-01 4.50441826e-01] [6.91501166e-01 5.00000000e-01 4.50441826e-01] [5.00000000e-01 6.91501166e-01 5.49558174e-01] [5.00000000e-01 3.08498834e-01 5.49558174e-01] [1.91501166e-01 0.00000000e+00 4.95581738e-02] [8.08498834e-01 1.05802413e-33 4.95581738e-02] [8.43475191e-35 1.22176582e-01 8.55991712e-01] [5.83412869e-33 8.77823418e-01 8.55991712e-01] [3.77823418e-01 5.00000000e-01 3.55991712e-01] [6.22176582e-01 5.00000000e-01 3.55991712e-01] [5.00000000e-01 6.22176582e-01 6.44008288e-01] [5.00000000e-01 3.77823418e-01 6.44008288e-01] [1.22176582e-01 0.00000000e+00 1.44008288e-01] [8.77823418e-01 0.00000000e+00 1.44008288e-01] [0.00000000e+00 3.76848149e-01 5.34135349e-01] [1.56092597e-34 6.23151851e-01 5.34135349e-01] [1.23151851e-01 5.00000000e-01 3.41353489e-02] [8.76848149e-01 5.00000000e-01 3.41353489e-02] [5.00000000e-01 8.76848149e-01 9.65864651e-01] [5.00000000e-01 1.23151851e-01 9.65864651e-01] [3.76848149e-01 1.92368024e-33 4.65864651e-01] [6.23151851e-01 7.00219608e-33 4.65864651e-01] [2.60133846e-34 2.02115009e-01 6.05364774e-01] [1.56383705e-32 7.97884991e-01 6.05364774e-01] [2.97884991e-01 5.00000000e-01 1.05364774e-01] [7.02115009e-01 5.00000000e-01 1.05364774e-01] [5.00000000e-01 7.02115009e-01 8.94635226e-01] [5.00000000e-01 2.97884991e-01 8.94635226e-01] [2.02115009e-01 0.00000000e+00 3.94635226e-01] [7.97884991e-01 0.00000000e+00 3.94635226e-01] [0.00000000e+00 3.78929116e-01 6.65587912e-01] [0.00000000e+00 6.21070884e-01 6.65587912e-01] [1.21070884e-01 5.00000000e-01 1.65587912e-01] [8.78929116e-01 5.00000000e-01 1.65587912e-01] [5.00000000e-01 8.78929116e-01 8.34412088e-01] [5.00000000e-01 1.21070884e-01 8.34412088e-01] [3.78929116e-01 3.03941478e-33 3.34412088e-01] [6.21070884e-01 8.46419306e-34 3.34412088e-01] [1.80633147e-01 3.19745305e-01 4.74828020e-01] [8.19366853e-01 6.80254695e-01 4.74828020e-01] [1.80254695e-01 6.80633147e-01 9.74828020e-01] [8.19745305e-01 3.19366853e-01 9.74828020e-01] [3.19366853e-01 8.19745305e-01 2.51719801e-02] [6.80633147e-01 1.80254695e-01 2.51719801e-02] [3.19745305e-01 1.80633147e-01 5.25171980e-01] [6.80254695e-01 8.19366853e-01 5.25171980e-01] [3.19366853e-01 1.80254695e-01 2.51719801e-02] [6.80633147e-01 8.19745305e-01 2.51719801e-02] [3.19745305e-01 8.19366853e-01 5.25171980e-01] [6.80254695e-01 1.80633147e-01 5.25171980e-01] [1.80633147e-01 6.80254695e-01 4.74828020e-01] [8.19366853e-01 3.19745305e-01 4.74828020e-01] [1.80254695e-01 3.19366853e-01 9.74828020e-01] [8.19745305e-01 6.80633147e-01 9.74828020e-01] [2.22370316e-01 1.16867829e-01 6.10735566e-01] [7.77629684e-01 8.83132171e-01 6.10735566e-01] [3.83132171e-01 7.22370316e-01 1.10735566e-01] [6.16867829e-01 2.77629684e-01 1.10735566e-01] [2.77629684e-01 6.16867829e-01 8.89264434e-01] [7.22370316e-01 3.83132171e-01 8.89264434e-01] [1.16867829e-01 2.22370316e-01 3.89264434e-01] [8.83132171e-01 7.77629684e-01 3.89264434e-01] [2.77629684e-01 3.83132171e-01 8.89264434e-01] [7.22370316e-01 6.16867829e-01 8.89264434e-01] [1.16867829e-01 7.77629684e-01 3.89264434e-01] [8.83132171e-01 2.22370316e-01 3.89264434e-01] [2.22370316e-01 8.83132171e-01 6.10735566e-01] [7.77629684e-01 1.16867829e-01 6.10735566e-01] [3.83132171e-01 2.77629684e-01 1.10735566e-01] [6.16867829e-01 7.22370316e-01 1.10735566e-01] [3.35802455e-01 2.36258544e-01 6.83362469e-01] [6.64197545e-01 7.63741456e-01 6.83362469e-01] [2.63741456e-01 8.35802455e-01 1.83362469e-01] [7.36258544e-01 1.64197545e-01 1.83362469e-01] [1.64197545e-01 7.36258544e-01 8.16637531e-01] [8.35802455e-01 2.63741456e-01 8.16637531e-01] [2.36258544e-01 3.35802455e-01 3.16637531e-01] [7.63741456e-01 6.64197545e-01 3.16637531e-01] [1.64197545e-01 2.63741456e-01 8.16637531e-01] [8.35802455e-01 7.36258544e-01 8.16637531e-01] [2.36258544e-01 6.64197545e-01 3.16637531e-01] [7.63741456e-01 3.35802455e-01 3.16637531e-01] [3.35802455e-01 7.63741456e-01 6.83362469e-01] [6.64197545e-01 2.36258544e-01 6.83362469e-01] [2.63741456e-01 1.64197545e-01 1.83362469e-01] [7.36258544e-01 8.35802455e-01 1.83362469e-01] [1.80836774e-01 3.82044283e-01 7.26735966e-01] [8.19163226e-01 6.17955717e-01 7.26735966e-01] [1.17955717e-01 6.80836774e-01 2.26735966e-01] [8.82044283e-01 3.19163226e-01 2.26735966e-01] [3.19163226e-01 8.82044283e-01 7.73264034e-01] [6.80836774e-01 1.17955717e-01 7.73264034e-01] [3.82044283e-01 1.80836774e-01 2.73264034e-01] [6.17955717e-01 8.19163226e-01 2.73264034e-01] [3.19163226e-01 1.17955717e-01 7.73264034e-01] [6.80836774e-01 8.82044283e-01 7.73264034e-01] [3.82044283e-01 8.19163226e-01 2.73264034e-01] [6.17955717e-01 1.80836774e-01 2.73264034e-01] [1.80836774e-01 6.17955717e-01 7.26735966e-01] [8.19163226e-01 3.82044283e-01 7.26735966e-01] [1.17955717e-01 3.19163226e-01 2.26735966e-01] [8.82044283e-01 6.80836774e-01 2.26735966e-01]] cellpar = Cell([[10.01169479100419, 1.1208166191602705e-36, 8.57739250304011e-39], [2.2843151668570148e-36, 10.011694791004196, 4.2703261524988484e-18], [-1.1813034764607486e-37, 1.0251731925027897e-17, 23.490737429181376]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.93614663e-31 3.78173930e-09 -1.76202745e-09] [ 4.93614663e-31 -3.78173930e-09 -1.76202745e-09] [-3.78173930e-09 -7.68483224e-28 -1.76202745e-09] [ 3.78173930e-09 -7.69964068e-28 -1.76202745e-09] [ 8.53998456e-46 3.78173930e-09 1.76202745e-09] [-9.87229327e-31 -3.78173930e-09 1.76202745e-09] [ 3.78173930e-09 7.68976839e-28 1.76202745e-09] [-3.78173930e-09 7.66508766e-28 1.76202745e-09] [-4.93614663e-31 -5.94432747e-09 -1.88220228e-10] [ 9.87229327e-31 5.94432747e-09 -1.88220228e-10] [ 5.94432747e-09 -8.21423050e-29 -1.88220228e-10] [-5.94432747e-09 -8.21423050e-29 -1.88220228e-10] [-1.35723212e-45 -5.94432747e-09 1.88220228e-10] [ 4.93614663e-31 5.94432747e-09 1.88220228e-10] [-5.94432747e-09 8.21423050e-29 1.88220228e-10] [ 5.94432747e-09 8.21423050e-29 1.88220228e-10] [ 4.93614663e-31 -3.89767580e-09 8.58216824e-09] [-4.93614663e-31 3.89767580e-09 8.58216824e-09] [ 3.89767580e-09 3.74342044e-27 8.58216824e-09] [-3.89767580e-09 3.74588851e-27 8.58216824e-09] [-8.46153910e-46 -3.89767580e-09 -8.58216824e-09] [ 9.32470018e-46 3.89767580e-09 -8.58216824e-09] [-3.89767580e-09 -3.74440767e-27 -8.58216824e-09] [ 3.89767580e-09 -3.74539490e-27 -8.58216824e-09] [-2.22126599e-30 3.99088499e-09 -8.08214910e-09] [ 1.48084399e-30 -3.99088499e-09 -8.08214910e-09] [-3.99088499e-09 -3.52717858e-27 -8.08214910e-09] [ 3.99088499e-09 -3.52619135e-27 -8.08214910e-09] [ 1.97445865e-30 3.99088499e-09 8.08214910e-09] [-1.97445865e-30 -3.99088499e-09 8.08214910e-09] [ 3.99088499e-09 3.52619135e-27 8.08214910e-09] [-3.99088499e-09 3.52619135e-27 8.08214910e-09] [ 1.10638407e-46 4.88549449e-10 1.65312170e-10] [-9.87229327e-31 -4.88549449e-10 1.65312170e-10] [-4.88549449e-10 7.21448636e-29 1.65312170e-10] [ 4.88549449e-10 7.06640196e-29 1.65312170e-10] [ 1.12301053e-46 4.88549449e-10 -1.65312170e-10] [ 9.87229327e-31 -4.88549449e-10 -1.65312170e-10] [ 4.88549449e-10 -7.01704050e-29 -1.65312170e-10] [-4.88549449e-10 -7.31320930e-29 -1.65312170e-10] [ 1.26107169e-09 -3.40139935e-09 -1.64658063e-09] [-1.26107169e-09 3.40139935e-09 -1.64658063e-09] [ 3.40139935e-09 1.26107169e-09 -1.64658063e-09] [-3.40139935e-09 -1.26107169e-09 -1.64658063e-09] [-1.26107169e-09 -3.40139935e-09 1.64658063e-09] [ 1.26107169e-09 3.40139935e-09 1.64658063e-09] [-3.40139935e-09 1.26107169e-09 1.64658063e-09] [ 3.40139935e-09 -1.26107169e-09 1.64658063e-09] [-1.26107169e-09 3.40139935e-09 1.64658063e-09] [ 1.26107169e-09 -3.40139935e-09 1.64658063e-09] [-3.40139935e-09 -1.26107169e-09 1.64658063e-09] [ 3.40139935e-09 1.26107169e-09 1.64658063e-09] [ 1.26107169e-09 3.40139935e-09 -1.64658063e-09] [-1.26107169e-09 -3.40139935e-09 -1.64658063e-09] [ 3.40139935e-09 -1.26107169e-09 -1.64658063e-09] [-3.40139935e-09 1.26107169e-09 -1.64658063e-09] [ 1.83612986e-09 -1.14516132e-09 1.58667441e-09] [-1.83612986e-09 1.14516132e-09 1.58667441e-09] [ 1.14516132e-09 1.83612986e-09 1.58667441e-09] [-1.14516132e-09 -1.83612986e-09 1.58667441e-09] [-1.83612986e-09 -1.14516132e-09 -1.58667441e-09] [ 1.83612986e-09 1.14516132e-09 -1.58667441e-09] [-1.14516132e-09 1.83612986e-09 -1.58667441e-09] [ 1.14516132e-09 -1.83612986e-09 -1.58667441e-09] [-1.83612986e-09 1.14516132e-09 -1.58667441e-09] [ 1.83612986e-09 -1.14516132e-09 -1.58667441e-09] [-1.14516132e-09 -1.83612986e-09 -1.58667441e-09] [ 1.14516132e-09 1.83612986e-09 -1.58667441e-09] [ 1.83612986e-09 1.14516132e-09 1.58667441e-09] [-1.83612986e-09 -1.14516132e-09 1.58667441e-09] [ 1.14516132e-09 -1.83612986e-09 1.58667441e-09] [-1.14516132e-09 1.83612986e-09 1.58667441e-09] [-1.81518800e-09 -1.31063525e-09 1.22498000e-09] [ 1.81518800e-09 1.31063525e-09 1.22498000e-09] [ 1.31063525e-09 -1.81518800e-09 1.22498000e-09] [-1.31063525e-09 1.81518800e-09 1.22498000e-09] [ 1.81518800e-09 -1.31063525e-09 -1.22498000e-09] [-1.81518800e-09 1.31063525e-09 -1.22498000e-09] [-1.31063525e-09 -1.81518800e-09 -1.22498000e-09] [ 1.31063525e-09 1.81518800e-09 -1.22498000e-09] [ 1.81518800e-09 1.31063525e-09 -1.22498000e-09] [-1.81518800e-09 -1.31063525e-09 -1.22498000e-09] [-1.31063525e-09 1.81518800e-09 -1.22498000e-09] [ 1.31063525e-09 -1.81518800e-09 -1.22498000e-09] [-1.81518800e-09 1.31063525e-09 1.22498000e-09] [ 1.81518800e-09 -1.31063525e-09 1.22498000e-09] [ 1.31063525e-09 1.81518800e-09 1.22498000e-09] [-1.31063525e-09 -1.81518800e-09 1.22498000e-09] [ 6.95280797e-10 -7.63563298e-10 1.15457816e-09] [-6.95280797e-10 7.63563298e-10 1.15457816e-09] [ 7.63563298e-10 6.95280797e-10 1.15457816e-09] [-7.63563298e-10 -6.95280797e-10 1.15457816e-09] [-6.95280797e-10 -7.63563298e-10 -1.15457816e-09] [ 6.95280797e-10 7.63563298e-10 -1.15457816e-09] [-7.63563298e-10 6.95280797e-10 -1.15457816e-09] [ 7.63563298e-10 -6.95280797e-10 -1.15457816e-09] [-6.95280797e-10 7.63563298e-10 -1.15457816e-09] [ 6.95280797e-10 -7.63563298e-10 -1.15457816e-09] [-7.63563298e-10 -6.95280797e-10 -1.15457816e-09] [ 7.63563298e-10 6.95280797e-10 -1.15457816e-09] [ 6.95280797e-10 7.63563298e-10 1.15457816e-09] [-6.95280797e-10 -7.63563298e-10 1.15457816e-09] [ 7.63563298e-10 -6.95280797e-10 1.15457816e-09] [-7.63563298e-10 6.95280797e-10 1.15457816e-09]] stress = [-1.59201126e-11 -1.59201126e-11 9.15966081e-12 2.15847886e-28 -3.33643425e-49 8.39949886e-65] energy per atom = -4.253700450959335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0