element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_eg2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5087', '1.4540524', '0.85698516', '74.4859', '0.27536485', '0.12223681', '0.73167461', '0.23958963', '0.29191239', '0.31075054', '0.16404079', '0.22813733', '0.65417887', '0.66369309', '0.8032498', '0.44202604', '0.62047485', '0.71491182', '0.17844536', '0.12187397', '0.51140197', '0.64803849', '0.75614518', '0.89464549', '0.1961221', '0.10156914', '0.32940499', '0.59902499', '0.60145421', '0.6894754'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0. 0.27536485 0. ] [0.87776319 0. 0.26832539] [0.76041037 0. 0.70808761] [0.68924946 0.16404079 0.77186267] [0.34582113 0.66369309 0.1967502 ] [0.55797396 0.62047485 0.28508818] [0.82155464 0.12187397 0.48859803] [0.35196151 0.75614518 0.10535451] [0.8038779 0.10156914 0.67059501] [0.40097501 0.60145421 0.3105246 ]] spacegroup = 12 cell = [[10.5087, 0, 0], [0, 15.2802, 0], [2.4088309405256, 0, 8.6776706056387]] ========================================= Step Time Energy fmax BFGS: 0 20:09:29 -1383.289588 3.647353 BFGS: 1 20:09:29 -1386.848094 1.557861 BFGS: 2 20:09:29 -1387.675748 0.684439 BFGS: 3 20:09:29 -1387.943615 0.489739 BFGS: 4 20:09:29 -1388.091511 0.369406 BFGS: 5 20:09:29 -1388.144149 0.274058 BFGS: 6 20:09:29 -1388.169182 0.118521 BFGS: 7 20:09:29 -1388.173906 0.127116 BFGS: 8 20:09:30 -1388.178878 0.128585 BFGS: 9 20:09:30 -1388.182289 0.124167 BFGS: 10 20:09:31 -1388.185292 0.116524 BFGS: 11 20:09:32 -1388.187907 0.107628 BFGS: 12 20:09:32 -1388.190591 0.140336 BFGS: 13 20:09:33 -1388.199210 0.184907 BFGS: 14 20:09:33 -1388.207404 0.149315 BFGS: 15 20:09:33 -1388.217909 0.098077 BFGS: 16 20:09:33 -1388.221712 0.089523 BFGS: 17 20:09:33 -1388.223076 0.080988 BFGS: 18 20:09:33 -1388.226654 0.081805 BFGS: 19 20:09:33 -1388.227996 0.081502 BFGS: 20 20:09:33 -1388.230163 0.079261 BFGS: 21 20:09:33 -1388.233577 0.077299 BFGS: 22 20:09:33 -1388.235542 0.077872 BFGS: 23 20:09:33 -1388.238479 0.079871 BFGS: 24 20:09:34 -1388.240775 0.083164 BFGS: 25 20:09:35 -1388.242443 0.084537 BFGS: 26 20:09:37 -1388.243766 0.083215 BFGS: 27 20:09:39 -1388.245283 0.079070 BFGS: 28 20:09:41 -1388.245886 0.073148 BFGS: 29 20:09:42 -1388.248056 0.067060 BFGS: 30 20:09:43 -1388.250704 0.090148 BFGS: 31 20:09:44 -1388.253655 0.084795 BFGS: 32 20:09:45 -1388.255627 0.071600 BFGS: 33 20:09:46 -1388.257003 0.077253 BFGS: 34 20:09:47 -1388.259497 0.083040 BFGS: 35 20:09:49 -1388.265530 0.094604 BFGS: 36 20:09:50 -1388.270155 0.111528 BFGS: 37 20:09:52 -1388.274849 0.095235 BFGS: 38 20:09:54 -1388.277916 0.080996 BFGS: 39 20:09:55 -1388.283598 0.072264 BFGS: 40 20:09:58 -1388.287655 0.062499 BFGS: 41 20:10:00 -1388.290289 0.068227 BFGS: 42 20:10:01 -1388.292683 0.067332 BFGS: 43 20:10:02 -1388.296438 0.057873 BFGS: 44 20:10:03 -1388.298256 0.057374 BFGS: 45 20:10:06 -1388.300237 0.061039 BFGS: 46 20:10:07 -1388.302480 0.064776 BFGS: 47 20:10:08 -1388.305191 0.078341 BFGS: 48 20:10:10 -1388.307862 0.061601 BFGS: 49 20:10:12 -1388.310850 0.058672 BFGS: 50 20:10:14 -1388.311071 0.043567 BFGS: 51 20:10:16 -1388.311300 0.028765 BFGS: 52 20:10:18 -1388.311448 0.017504 BFGS: 53 20:10:21 -1388.311564 0.018422 BFGS: 54 20:10:23 -1388.311730 0.019510 BFGS: 55 20:10:26 -1388.312017 0.026768 BFGS: 56 20:10:29 -1388.311246 0.034069 BFGS: 57 20:10:32 -1388.311672 0.026381 BFGS: 58 20:10:35 -1388.311943 0.016310 BFGS: 59 20:10:37 -1388.312053 0.016003 BFGS: 60 20:10:40 -1388.312111 0.015987 BFGS: 61 20:10:42 -1388.312286 0.015923 BFGS: 62 20:10:44 -1388.312484 0.015804 BFGS: 63 20:10:46 -1388.311154 0.015364 BFGS: 64 20:10:48 -1388.311162 0.015131 BFGS: 65 20:10:49 -1388.311204 0.014946 BFGS: 66 20:10:50 -1388.311221 0.014895 BFGS: 67 20:10:51 -1388.311213 0.014810 BFGS: 68 20:10:54 -1388.312399 0.014561 BFGS: 69 20:10:56 -1388.313992 0.022626 BFGS: 70 20:10:59 -1388.315468 0.034847 BFGS: 71 20:10:59 -1388.317080 0.041686 BFGS: 72 20:11:01 -1388.318185 0.031250 BFGS: 73 20:11:03 -1388.316932 0.012924 BFGS: 74 20:11:05 -1388.316903 0.011187 BFGS: 75 20:11:06 -1388.316924 0.010248 BFGS: 76 20:11:07 -1388.316971 0.010195 BFGS: 77 20:11:09 -1388.318224 0.012625 BFGS: 78 20:11:12 -1388.319728 0.015976 BFGS: 79 20:11:14 -1388.318813 0.019319 BFGS: 80 20:11:16 -1388.319082 0.019668 BFGS: 81 20:11:17 -1388.319214 0.018729 BFGS: 82 20:11:19 -1388.319295 0.017633 BFGS: 83 20:11:20 -1388.319353 0.017142 BFGS: 84 20:11:22 -1388.319417 0.016990 BFGS: 85 20:11:26 -1388.318121 0.017002 BFGS: 86 20:11:28 -1388.318370 0.021419 BFGS: 87 20:11:32 -1388.318704 0.031835 BFGS: 88 20:11:35 -1388.317859 0.035091 BFGS: 89 20:11:38 -1388.319410 0.025215 BFGS: 90 20:11:39 -1388.319609 0.007488 BFGS: 91 20:11:41 -1388.319585 0.007297 BFGS: 92 20:11:42 -1388.319594 0.007253 BFGS: 93 20:11:43 -1388.319600 0.007217 BFGS: 94 20:11:46 -1388.319601 0.007114 BFGS: 95 20:11:47 -1388.319599 0.007576 BFGS: 96 20:11:49 -1388.319647 0.010310 BFGS: 97 20:11:52 -1388.318685 0.015165 BFGS: 98 20:11:54 -1388.318958 0.018053 BFGS: 99 20:11:56 -1388.319265 0.015086 BFGS: 100 20:11:58 -1388.320581 0.007873 BFGS: 101 20:12:00 -1388.320773 0.001191 BFGS: 102 20:12:02 -1388.320775 0.000192 BFGS: 103 20:12:04 -1388.320772 0.000045 BFGS: 104 20:12:05 -1388.320779 0.000013 BFGS: 105 20:12:07 -1388.320760 0.000002 BFGS: 106 20:12:10 -1388.320765 0.000001 BFGS: 107 20:12:13 -1388.320766 0.000001 BFGS: 108 20:12:14 -1388.320757 0.000001 BFGS: 109 20:12:17 -1388.320765 0.000001 BFGS: 110 20:12:18 -1388.320780 0.000001 BFGS: 111 20:12:19 -1388.320772 0.000000 BFGS: 112 20:12:20 -1388.320769 0.000001 BFGS: 113 20:12:21 -1388.320762 0.000001 BFGS: 114 20:12:22 -1388.320767 0.000001 BFGS: 115 20:12:23 -1388.320777 0.000001 BFGS: 116 20:12:24 -1388.320766 0.000001 BFGS: 117 20:12:25 -1388.320771 0.000001 BFGS: 118 20:12:27 -1388.320766 0.000001 BFGS: 119 20:12:29 -1388.320770 0.000001 BFGS: 120 20:12:31 -1388.320762 0.000001 BFGS: 121 20:12:34 -1388.320774 0.000001 BFGS: 122 20:12:37 -1388.320774 0.000003 BFGS: 123 20:12:40 -1388.320762 0.000001 BFGS: 124 20:12:43 -1388.320770 0.000001 BFGS: 125 20:12:44 -1388.320769 0.000001 BFGS: 126 20:12:46 -1388.320766 0.000001 BFGS: 127 20:12:48 -1388.320768 0.000000 BFGS: 128 20:12:50 -1388.320760 0.000001 BFGS: 129 20:12:52 -1388.320770 0.000001 BFGS: 130 20:12:54 -1388.320769 0.000001 BFGS: 131 20:12:57 -1388.320768 0.000000 BFGS: 132 20:12:58 -1388.320764 0.000001 BFGS: 133 20:13:00 -1388.320765 0.000000 BFGS: 134 20:13:02 -1388.320774 0.000001 BFGS: 135 20:13:04 -1388.320772 0.000001 BFGS: 136 20:13:06 -1388.320759 0.000001 BFGS: 137 20:13:09 -1388.320765 0.000000 BFGS: 138 20:13:11 -1388.320772 0.000001 BFGS: 139 20:13:12 -1388.320767 0.000000 BFGS: 140 20:13:14 -1388.320765 0.000000 BFGS: 141 20:13:15 -1388.320771 0.000001 BFGS: 142 20:13:16 -1388.320763 0.000000 BFGS: 143 20:13:16 -1388.320772 0.000001 BFGS: 144 20:13:17 -1388.320773 0.000000 BFGS: 145 20:13:18 -1388.320763 0.000001 BFGS: 146 20:13:20 -1388.320762 0.000000 BFGS: 147 20:13:22 -1388.320774 0.000001 BFGS: 148 20:13:24 -1388.320768 0.000000 BFGS: 149 20:13:25 -1388.320761 0.000000 BFGS: 150 20:13:28 -1388.320762 0.000000 BFGS: 151 20:13:30 -1388.320774 0.000001 BFGS: 152 20:13:33 -1388.320772 0.000000 BFGS: 153 20:13:35 -1388.320761 0.000000 BFGS: 154 20:13:36 -1388.320764 0.000000 BFGS: 155 20:13:37 -1388.320771 0.000001 BFGS: 156 20:13:38 -1388.320771 0.000000 BFGS: 157 20:13:39 -1388.320762 0.000001 BFGS: 158 20:13:39 -1388.320761 0.000000 BFGS: 159 20:13:42 -1388.320774 0.000001 BFGS: 160 20:13:44 -1388.320770 0.000000 BFGS: 161 20:13:45 -1388.320760 0.000001 BFGS: 162 20:13:46 -1388.320764 0.000000 BFGS: 163 20:13:47 -1388.320774 0.000001 BFGS: 164 20:13:47 -1388.320768 0.000000 BFGS: 165 20:13:47 -1388.320763 0.000001 BFGS: 166 20:13:47 -1388.320764 0.000000 BFGS: 167 20:13:47 -1388.320773 0.000001 BFGS: 168 20:13:48 -1388.320769 0.000000 BFGS: 169 20:13:48 -1388.320765 0.000001 BFGS: 170 20:13:49 -1388.320763 0.000001 BFGS: 171 20:13:49 -1388.320774 0.000001 BFGS: 172 20:13:49 -1388.320768 0.000000 BFGS: 173 20:13:50 -1388.320760 0.000001 BFGS: 174 20:13:52 -1388.320768 0.000000 BFGS: 175 20:13:52 -1388.320765 0.000000 BFGS: 176 20:13:53 -1388.320769 0.000000 BFGS: 177 20:13:53 -1388.320764 0.000000 BFGS: 178 20:13:54 -1388.320767 0.000000 BFGS: 179 20:13:55 -1388.320762 0.000000 BFGS: 180 20:13:56 -1388.320772 0.000000 BFGS: 181 20:13:57 -1388.320769 0.000000 BFGS: 182 20:13:58 -1388.320766 0.000000 BFGS: 183 20:13:59 -1388.320770 0.000000 BFGS: 184 20:14:00 -1388.320766 0.000000 BFGS: 185 20:14:01 -1388.320764 0.000000 BFGS: 186 20:14:02 -1388.320769 0.000000 BFGS: 187 20:14:03 -1388.320764 0.000000 BFGS: 188 20:14:04 -1388.320770 0.000000 BFGS: 189 20:14:05 -1388.320762 0.000000 BFGS: 190 20:14:05 -1388.320771 0.000000 BFGS: 191 20:14:06 -1388.320765 0.000000 BFGS: 192 20:14:08 -1388.320765 0.000000 BFGS: 193 20:14:10 -1388.320770 0.000000 BFGS: 194 20:14:10 -1388.320764 0.000000 BFGS: 195 20:14:13 -1388.320768 0.000000 BFGS: 196 20:14:13 -1388.320761 0.000000 BFGS: 197 20:14:13 -1388.320773 0.000000 BFGS: 198 20:14:14 -1388.320767 0.000000 BFGS: 199 20:14:15 -1388.320766 0.000000 BFGS: 200 20:14:17 -1388.320766 0.000000 BFGS: 201 20:14:18 -1388.320764 0.000000 BFGS: 202 20:14:20 -1388.320770 0.000000 BFGS: 203 20:14:22 -1388.320765 0.000000 BFGS: 204 20:14:23 -1388.320768 0.000000 BFGS: 205 20:14:24 -1388.320761 0.000000 BFGS: 206 20:14:26 -1388.320770 0.000000 BFGS: 207 20:14:27 -1388.320764 0.000000 BFGS: 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22:19:18 -1388.320772 0.000000 BFGS: 9989 22:19:18 -1388.320766 0.000000 BFGS: 9990 22:19:18 -1388.320763 0.000000 BFGS: 9991 22:19:18 -1388.320770 0.000000 BFGS: 9992 22:19:18 -1388.320762 0.000000 BFGS: 9993 22:19:19 -1388.320771 0.000000 BFGS: 9994 22:19:19 -1388.320764 0.000000 BFGS: 9995 22:19:20 -1388.320771 0.000000 BFGS: 9996 22:19:20 -1388.320766 0.000000 BFGS: 9997 22:19:20 -1388.320763 0.000000 BFGS: 9998 22:19:21 -1388.320771 0.000000 BFGS: 9999 22:19:22 -1388.320761 0.000000 BFGS: 10000 22:19:23 -1388.320772 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.3421875052977305e-07 eV/Angstrom Maximum stress component: 7.4328323997387365e-09 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', '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 = [[2.50000000e-01 2.50000000e-01 3.62764250e-18] [7.50000000e-01 2.50000000e-01 9.67371334e-17] [7.50000000e-01 7.50000000e-01 9.59309906e-17] [2.50000000e-01 7.50000000e-01 3.62764250e-18] [1.00000000e+00 2.77474571e-01 0.00000000e+00] [5.00000000e-01 7.77474571e-01 7.25528500e-18] [1.00000000e+00 7.22525429e-01 0.00000000e+00] [5.00000000e-01 2.22525429e-01 8.06142778e-18] [8.81144485e-01 0.00000000e+00 2.60487114e-01] [1.18855515e-01 0.00000000e+00 7.39512886e-01] [3.81144485e-01 5.00000000e-01 2.60487114e-01] [6.18855515e-01 5.00000000e-01 7.39512886e-01] [7.55647504e-01 7.43373038e-34 7.02622633e-01] [2.44352496e-01 1.22037074e-33 2.97377367e-01] [2.55647504e-01 5.00000000e-01 7.02622633e-01] [7.44352496e-01 5.00000000e-01 2.97377367e-01] [6.97994521e-01 1.67361803e-01 7.68313957e-01] [3.02005479e-01 1.67361803e-01 2.31686043e-01] [1.97994521e-01 6.67361803e-01 7.68313957e-01] [8.02005479e-01 6.67361803e-01 2.31686043e-01] [3.02005479e-01 8.32638197e-01 2.31686043e-01] [6.97994521e-01 8.32638197e-01 7.68313957e-01] [8.02005479e-01 3.32638197e-01 2.31686043e-01] [1.97994521e-01 3.32638197e-01 7.68313957e-01] [3.60458845e-01 6.68456194e-01 1.93042607e-01] [6.39541155e-01 6.68456194e-01 8.06957393e-01] [8.60458845e-01 1.68456194e-01 1.93042607e-01] [1.39541155e-01 1.68456194e-01 8.06957393e-01] [6.39541155e-01 3.31543806e-01 8.06957393e-01] [3.60458845e-01 3.31543806e-01 1.93042607e-01] [1.39541155e-01 8.31543806e-01 8.06957393e-01] [8.60458845e-01 8.31543806e-01 1.93042607e-01] [5.57545349e-01 6.09209429e-01 2.97433135e-01] [4.42454651e-01 6.09209429e-01 7.02566865e-01] [5.75453492e-02 1.09209429e-01 2.97433135e-01] [9.42454651e-01 1.09209429e-01 7.02566865e-01] [4.42454651e-01 3.90790571e-01 7.02566865e-01] [5.57545349e-01 3.90790571e-01 2.97433135e-01] [9.42454651e-01 8.90790571e-01 7.02566865e-01] [5.75453492e-02 8.90790571e-01 2.97433135e-01] [8.22604113e-01 1.12249556e-01 4.82701268e-01] [1.77395887e-01 1.12249556e-01 5.17298732e-01] [3.22604113e-01 6.12249556e-01 4.82701268e-01] [6.77395887e-01 6.12249556e-01 5.17298732e-01] [1.77395887e-01 8.87750444e-01 5.17298732e-01] [8.22604113e-01 8.87750444e-01 4.82701268e-01] [6.77395887e-01 3.87750444e-01 5.17298732e-01] [3.22604113e-01 3.87750444e-01 4.82701268e-01] [3.53297212e-01 7.58229107e-01 1.05433035e-01] [6.46702788e-01 7.58229107e-01 8.94566965e-01] [8.53297212e-01 2.58229107e-01 1.05433035e-01] [1.46702788e-01 2.58229107e-01 8.94566965e-01] [6.46702788e-01 2.41770893e-01 8.94566965e-01] [3.53297212e-01 2.41770893e-01 1.05433035e-01] [1.46702788e-01 7.41770893e-01 8.94566965e-01] [8.53297212e-01 7.41770893e-01 1.05433035e-01] [7.97451584e-01 9.92419025e-02 6.67743055e-01] [2.02548416e-01 9.92419025e-02 3.32256945e-01] [2.97451584e-01 5.99241903e-01 6.67743055e-01] [7.02548416e-01 5.99241903e-01 3.32256945e-01] [2.02548416e-01 9.00758097e-01 3.32256945e-01] [7.97451584e-01 9.00758097e-01 6.67743055e-01] [7.02548416e-01 4.00758097e-01 3.32256945e-01] [2.97451584e-01 4.00758097e-01 6.67743055e-01] [4.01389064e-01 5.99015197e-01 3.02837312e-01] [5.98610936e-01 5.99015197e-01 6.97162688e-01] [9.01389064e-01 9.90151970e-02 3.02837312e-01] [9.86109364e-02 9.90151970e-02 6.97162688e-01] [5.98610936e-01 4.00984803e-01 6.97162688e-01] [4.01389064e-01 4.00984803e-01 3.02837312e-01] [9.86109364e-02 9.00984803e-01 6.97162688e-01] [9.01389064e-01 9.00984803e-01 3.02837312e-01]] cellpar = Cell([[10.392729140786649, -2.8536098449939436e-19, -0.0693768432850446], [-3.95834237773186e-19, 15.544792554367106, 4.795146726734493e-18], [2.3254086751905616, 2.6482013421504878e-18, 8.592001430170455]]) forces = [[ 2.13540195e-22 -4.11467233e-22 -2.29264774e-22] [-3.36646305e-22 -1.02866808e-22 -2.25591994e-22] [-2.13540195e-22 2.05733616e-22 2.29264774e-22] [ 3.36646305e-22 1.02866808e-22 2.25591994e-22] [-4.13679445e-28 1.62455911e-08 5.01132405e-27] [-4.13679445e-28 1.62455911e-08 5.01132405e-27] [ 4.13679445e-28 -1.62455911e-08 -5.01132405e-27] [ 4.13679445e-28 -1.62455911e-08 -5.01132405e-27] [ 7.17422932e-09 3.26873051e-27 1.09516251e-08] [-7.17422932e-09 -3.26873051e-27 -1.09516251e-08] [ 7.17422932e-09 3.26873051e-27 1.09516251e-08] [-7.17422932e-09 -3.26873051e-27 -1.09516251e-08] [-1.60036318e-08 7.88407890e-27 2.37347191e-08] [ 1.60036318e-08 -7.88407890e-27 -2.37347191e-08] [-1.60036318e-08 7.88407890e-27 2.37347191e-08] [ 1.60036318e-08 -7.88407890e-27 -2.37347191e-08] [ 4.59883911e-08 1.10608746e-08 1.52615672e-08] [-4.59883911e-08 1.10608746e-08 -1.52615672e-08] [ 4.59883911e-08 1.10608746e-08 1.52615672e-08] [-4.59883911e-08 1.10608746e-08 -1.52615672e-08] [-4.59883911e-08 -1.10608746e-08 -1.52615672e-08] [ 4.59883911e-08 -1.10608746e-08 1.52615672e-08] [-4.59883911e-08 -1.10608746e-08 -1.52615672e-08] [ 4.59883911e-08 -1.10608746e-08 1.52615672e-08] [ 4.12055061e-08 -2.22920823e-08 6.29354233e-09] [-4.12055061e-08 -2.22920823e-08 -6.29354233e-09] [ 4.12055061e-08 -2.22920823e-08 6.29354233e-09] [-4.12055061e-08 -2.22920823e-08 -6.29354233e-09] [-4.12055061e-08 2.22920823e-08 -6.29354233e-09] [ 4.12055061e-08 2.22920823e-08 6.29354233e-09] [-4.12055061e-08 2.22920823e-08 -6.29354233e-09] [ 4.12055061e-08 2.22920823e-08 6.29354233e-09] [ 2.19954304e-08 -7.75960367e-09 -3.67598370e-08] [-2.19954304e-08 -7.75960367e-09 3.67598370e-08] [ 2.19954304e-08 -7.75960367e-09 -3.67598370e-08] [-2.19954304e-08 -7.75960367e-09 3.67598370e-08] [-2.19954304e-08 7.75960367e-09 3.67598370e-08] [ 2.19954304e-08 7.75960367e-09 -3.67598370e-08] [-2.19954304e-08 7.75960367e-09 3.67598370e-08] [ 2.19954304e-08 7.75960367e-09 -3.67598370e-08] [-2.12338319e-08 -6.39795695e-09 3.05281813e-08] [ 2.12338319e-08 -6.39795695e-09 -3.05281813e-08] [-2.12338319e-08 -6.39795695e-09 3.05281813e-08] [ 2.12338319e-08 -6.39795695e-09 -3.05281813e-08] [ 2.12338319e-08 6.39795695e-09 -3.05281813e-08] [-2.12338319e-08 6.39795695e-09 3.05281813e-08] [ 2.12338319e-08 6.39795695e-09 -3.05281813e-08] [-2.12338319e-08 6.39795695e-09 3.05281813e-08] [ 2.72013194e-07 -1.99623524e-09 -1.83978723e-07] [-2.72013194e-07 -1.99623524e-09 1.83978723e-07] [ 2.72013194e-07 -1.99623524e-09 -1.83978723e-07] [-2.72013194e-07 -1.99623524e-09 1.83978723e-07] [-2.72013194e-07 1.99623524e-09 1.83978723e-07] [ 2.72013194e-07 1.99623524e-09 -1.83978723e-07] [-2.72013194e-07 1.99623524e-09 1.83978723e-07] [ 2.72013194e-07 1.99623524e-09 -1.83978723e-07] [ 3.34218751e-07 -1.33368436e-07 -2.37563913e-07] [-3.34218751e-07 -1.33368436e-07 2.37563913e-07] [ 3.34218751e-07 -1.33368436e-07 -2.37563913e-07] [-3.34218751e-07 -1.33368436e-07 2.37563913e-07] [-3.34218751e-07 1.33368436e-07 2.37563913e-07] [ 3.34218751e-07 1.33368436e-07 -2.37563913e-07] [-3.34218751e-07 1.33368436e-07 2.37563913e-07] [ 3.34218751e-07 1.33368436e-07 -2.37563913e-07] [ 2.03433217e-07 -1.17371456e-07 1.82313749e-07] [-2.03433217e-07 -1.17371456e-07 -1.82313749e-07] [ 2.03433217e-07 -1.17371456e-07 1.82313749e-07] [-2.03433217e-07 -1.17371456e-07 -1.82313749e-07] [-2.03433217e-07 1.17371456e-07 -1.82313749e-07] [ 2.03433217e-07 1.17371456e-07 1.82313749e-07] [-2.03433217e-07 1.17371456e-07 -1.82313749e-07] [ 2.03433217e-07 1.17371456e-07 1.82313749e-07]] stress = [ 7.43283240e-09 2.66621226e-09 3.02472024e-09 -3.75285134e-29 -2.51965675e-09 3.58768461e-29] energy per atom = -19.282232939687916 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0