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_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 17:13:34 -471.824437 1.1557 BFGS: 1 17:13:35 -472.633821 1.6610 BFGS: 2 17:13:35 -469.310401 12.2978 BFGS: 3 17:13:35 -473.249838 1.3980 BFGS: 4 17:13:35 -473.486425 0.9845 BFGS: 5 17:13:35 -472.859302 11.8712 BFGS: 6 17:13:35 -473.329836 6.9962 BFGS: 7 17:13:36 -472.960954 0.7197 BFGS: 8 17:13:37 -473.410595 0.9439 BFGS: 9 17:13:37 -473.754141 1.2692 BFGS: 10 17:13:38 -473.845504 1.3709 BFGS: 11 17:13:38 -473.919715 0.4063 BFGS: 12 17:13:39 -473.950451 0.5240 BFGS: 13 17:13:40 -473.976442 0.4160 BFGS: 14 17:13:41 -474.017089 0.4824 BFGS: 15 17:13:42 -474.051734 0.4327 BFGS: 16 17:13:42 -474.112557 0.4432 BFGS: 17 17:13:42 -474.169849 0.4372 BFGS: 18 17:13:43 -474.223060 0.4413 BFGS: 19 17:13:43 -474.273090 0.4201 BFGS: 20 17:13:44 -474.320617 0.3826 BFGS: 21 17:13:45 -474.366733 0.3701 BFGS: 22 17:13:45 -474.411471 0.3504 BFGS: 23 17:13:46 -474.452653 0.3690 BFGS: 24 17:13:47 -474.494512 0.3782 BFGS: 25 17:13:48 -474.536097 0.3841 BFGS: 26 17:13:48 -474.577282 0.3877 BFGS: 27 17:13:48 -474.617861 0.3888 BFGS: 28 17:13:49 -474.657797 0.3878 BFGS: 29 17:13:50 -474.697212 0.3977 BFGS: 30 17:13:50 -474.735468 0.3939 BFGS: 31 17:13:51 -474.773259 0.3872 BFGS: 32 17:13:52 -474.811855 0.3776 BFGS: 33 17:13:52 -474.848096 0.3668 BFGS: 34 17:13:53 -474.882865 0.3541 BFGS: 35 17:13:53 -474.916412 0.3402 BFGS: 36 17:13:54 -474.948877 0.3244 BFGS: 37 17:13:55 -474.979722 0.3087 BFGS: 38 17:13:55 -475.009256 0.2906 BFGS: 39 17:13:56 -475.037085 0.2747 BFGS: 40 17:13:57 -475.063857 0.2562 BFGS: 41 17:13:57 -475.090118 0.2529 BFGS: 42 17:13:58 -475.116092 0.2328 BFGS: 43 17:13:59 -475.139715 0.2110 BFGS: 44 17:13:59 -475.161795 0.1904 BFGS: 45 17:14:00 -475.182452 0.1689 BFGS: 46 17:14:01 -475.201936 0.1538 BFGS: 47 17:14:02 -475.220300 0.1436 BFGS: 48 17:14:02 -475.238386 0.1539 BFGS: 49 17:14:03 -475.256037 0.3100 BFGS: 50 17:14:04 -475.273760 0.2691 BFGS: 51 17:14:05 -475.292418 0.3334 BFGS: 52 17:14:05 -475.315654 0.3214 BFGS: 53 17:14:06 -475.323020 1.0412 BFGS: 54 17:14:06 -475.342180 0.2858 BFGS: 55 17:14:07 -475.352692 0.2466 BFGS: 56 17:14:07 -475.363665 0.2004 BFGS: 57 17:14:08 -475.374596 0.1761 BFGS: 58 17:14:08 -475.385246 0.1976 BFGS: 59 17:14:09 -475.396082 0.2195 BFGS: 60 17:14:09 -475.408184 0.2233 BFGS: 61 17:14:10 -475.419700 0.2020 BFGS: 62 17:14:10 -475.431691 0.2069 BFGS: 63 17:14:11 -475.443624 0.2324 BFGS: 64 17:14:12 -475.455399 0.2557 BFGS: 65 17:14:13 -475.464568 0.2686 BFGS: 66 17:14:14 -475.473583 0.2886 BFGS: 67 17:14:15 -475.480730 0.4235 BFGS: 68 17:14:15 -475.478238 0.6454 BFGS: 69 17:14:15 -475.464373 2.8055 BFGS: 70 17:14:16 -475.455434 1.1297 BFGS: 71 17:14:16 -475.487355 1.1134 BFGS: 72 17:14:17 -475.517328 0.3277 BFGS: 73 17:14:18 -475.524443 0.1824 BFGS: 74 17:14:18 -475.532341 0.3429 BFGS: 75 17:14:19 -475.539469 0.4258 BFGS: 76 17:14:20 -475.546158 0.5365 BFGS: 77 17:14:20 -475.548943 0.2832 BFGS: 78 17:14:21 -475.555244 0.5662 BFGS: 79 17:14:22 -475.563924 0.3861 BFGS: 80 17:14:22 -475.577766 0.2562 BFGS: 81 17:14:23 -475.586781 0.2384 BFGS: 82 17:14:23 -475.599906 0.1716 BFGS: 83 17:14:23 -475.609390 0.1904 BFGS: 84 17:14:24 -475.618652 0.1817 BFGS: 85 17:14:25 -475.624991 0.1874 BFGS: 86 17:14:25 -475.626394 0.1539 BFGS: 87 17:14:26 -475.626207 0.1545 BFGS: 88 17:14:27 -475.628961 0.1355 BFGS: 89 17:14:27 -475.636733 0.1432 BFGS: 90 17:14:28 -475.643562 0.1176 BFGS: 91 17:14:29 -475.649853 0.0877 BFGS: 92 17:14:29 -475.652756 0.0999 BFGS: 93 17:14:30 -475.653138 0.0555 BFGS: 94 17:14:31 -475.652434 0.0582 BFGS: 95 17:14:32 -475.652021 0.0589 BFGS: 96 17:14:32 -475.651995 0.0805 BFGS: 97 17:14:33 -475.652755 0.0889 BFGS: 98 17:14:34 -475.654415 0.0931 BFGS: 99 17:14:34 -475.653572 0.0960 BFGS: 100 17:14:35 -475.655551 0.0876 BFGS: 101 17:14:36 -475.658080 0.0948 BFGS: 102 17:14:36 -475.657721 0.0759 BFGS: 103 17:14:37 -475.656463 0.0721 BFGS: 104 17:14:38 -475.656363 0.0796 BFGS: 105 17:14:38 -475.657435 0.1006 BFGS: 106 17:14:39 -475.659878 0.0804 BFGS: 107 17:14:40 -475.663898 0.0684 BFGS: 108 17:14:40 -475.668330 0.0708 BFGS: 109 17:14:41 -475.672640 0.1021 BFGS: 110 17:14:41 -475.675937 0.1002 BFGS: 111 17:14:42 -475.678260 0.0517 BFGS: 112 17:14:42 -475.682039 0.0832 BFGS: 113 17:14:43 -475.683049 0.0692 BFGS: 114 17:14:44 -475.688731 0.0842 BFGS: 115 17:14:45 -475.693409 0.0800 BFGS: 116 17:14:45 -475.698346 0.0547 BFGS: 117 17:14:46 -475.703333 0.0533 BFGS: 118 17:14:47 -475.708290 0.0506 BFGS: 119 17:14:48 -475.712897 0.0488 BFGS: 120 17:14:48 -475.716149 0.0443 BFGS: 121 17:14:49 -475.716435 0.0321 BFGS: 122 17:14:49 -475.715110 0.0350 BFGS: 123 17:14:50 -475.714090 0.0353 BFGS: 124 17:14:50 -475.713305 0.0342 BFGS: 125 17:14:51 -475.712835 0.0325 BFGS: 126 17:14:51 -475.712703 0.0325 BFGS: 127 17:14:52 -475.713088 0.0363 BFGS: 128 17:14:52 -475.713952 0.0377 BFGS: 129 17:14:53 -475.714916 0.0354 BFGS: 130 17:14:53 -475.715486 0.0288 BFGS: 131 17:14:53 -475.715161 0.0218 BFGS: 132 17:14:54 -475.713927 0.0275 BFGS: 133 17:14:54 -475.712628 0.0254 BFGS: 134 17:14:54 -475.711887 0.0196 BFGS: 135 17:14:55 -475.711458 0.0207 BFGS: 136 17:14:55 -475.711170 0.0234 BFGS: 137 17:14:55 -475.711140 0.0319 BFGS: 138 17:14:56 -475.711582 0.0353 BFGS: 139 17:14:56 -475.712444 0.0326 BFGS: 140 17:14:57 -475.713239 0.0276 BFGS: 141 17:14:57 -475.713682 0.0207 BFGS: 142 17:14:57 -475.713916 0.0146 BFGS: 143 17:14:58 -475.714027 0.0096 BFGS: 144 17:14:58 -475.714040 0.0093 BFGS: 145 17:14:59 -475.714026 0.0094 BFGS: 146 17:15:00 -475.714012 0.0096 BFGS: 147 17:15:00 -475.714002 0.0115 BFGS: 148 17:15:01 -475.714020 0.0215 BFGS: 149 17:15:01 -475.714129 0.0365 BFGS: 150 17:15:02 -475.714483 0.0542 BFGS: 151 17:15:02 -475.715258 0.0629 BFGS: 152 17:15:03 -475.716287 0.0467 BFGS: 153 17:15:04 -475.716922 0.0185 BFGS: 154 17:15:05 -475.717034 0.0040 BFGS: 155 17:15:05 -475.717010 0.0021 BFGS: 156 17:15:06 -475.717002 0.0021 BFGS: 157 17:15:06 -475.716996 0.0021 BFGS: 158 17:15:07 -475.716995 0.0021 BFGS: 159 17:15:07 -475.716997 0.0021 BFGS: 160 17:15:08 -475.716997 0.0021 BFGS: 161 17:15:09 -475.717002 0.0025 BFGS: 162 17:15:10 -475.717006 0.0030 BFGS: 163 17:15:10 -475.717013 0.0038 BFGS: 164 17:15:11 -475.717016 0.0051 BFGS: 165 17:15:12 -475.717004 0.0063 BFGS: 166 17:15:12 -475.716957 0.0063 BFGS: 167 17:15:13 -475.716885 0.0038 BFGS: 168 17:15:13 -475.716841 0.0018 BFGS: 169 17:15:14 -475.716836 0.0019 BFGS: 170 17:15:14 -475.716838 0.0019 BFGS: 171 17:15:15 -475.716840 0.0019 BFGS: 172 17:15:16 -475.716841 0.0019 BFGS: 173 17:15:16 -475.716853 0.0017 BFGS: 174 17:15:17 -475.716869 0.0015 BFGS: 175 17:15:18 -475.716902 0.0027 BFGS: 176 17:15:19 -475.716955 0.0047 BFGS: 177 17:15:19 -475.717045 0.0072 BFGS: 178 17:15:20 -475.717164 0.0093 BFGS: 179 17:15:21 -475.717252 0.0083 BFGS: 180 17:15:22 -475.717235 0.0039 BFGS: 181 17:15:22 -475.717175 0.0007 BFGS: 182 17:15:23 -475.717152 0.0001 BFGS: 183 17:15:23 -475.717150 0.0000 BFGS: 184 17:15:24 -475.717150 0.0000 BFGS: 185 17:15:25 -475.717150 0.0000 BFGS: 186 17:15:26 -475.717150 0.0000 BFGS: 187 17:15:26 -475.717150 0.0000 BFGS: 188 17:15:27 -475.717150 0.0000 BFGS: 189 17:15:27 -475.717150 0.0000 BFGS: 190 17:15:28 -475.717150 0.0000 BFGS: 191 17:15:29 -475.717150 0.0000 BFGS: 192 17:15:30 -475.717149 0.0000 BFGS: 193 17:15:30 -475.717150 0.0000 BFGS: 194 17:15:31 -475.717150 0.0000 BFGS: 195 17:15:32 -475.717150 0.0000 BFGS: 196 17:15:32 -475.717150 0.0000 BFGS: 197 17:15:33 -475.717150 0.0000 BFGS: 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0.0000 BFGS: 251 17:16:03 -475.717150 0.0000 BFGS: 252 17:16:04 -475.717150 0.0000 BFGS: 253 17:16:04 -475.717149 0.0000 BFGS: 254 17:16:05 -475.717149 0.0000 BFGS: 255 17:16:05 -475.717150 0.0000 BFGS: 256 17:16:06 -475.717150 0.0000 BFGS: 257 17:16:06 -475.717150 0.0000 BFGS: 258 17:16:07 -475.717150 0.0000 BFGS: 259 17:16:09 -475.717150 0.0000 BFGS: 260 17:16:09 -475.717150 0.0000 BFGS: 261 17:16:10 -475.717150 0.0000 BFGS: 262 17:16:10 -475.717150 0.0000 BFGS: 263 17:16:11 -475.717150 0.0000 BFGS: 264 17:16:11 -475.717150 0.0000 BFGS: 265 17:16:12 -475.717150 0.0000 BFGS: 266 17:16:12 -475.717150 0.0000 BFGS: 267 17:16:12 -475.717150 0.0000 BFGS: 268 17:16:12 -475.717150 0.0000 BFGS: 269 17:16:13 -475.717149 0.0000 BFGS: 270 17:16:14 -475.717150 0.0000 BFGS: 271 17:16:14 -475.717150 0.0000 BFGS: 272 17:16:14 -475.717150 0.0000 BFGS: 273 17:16:15 -475.717150 0.0000 BFGS: 274 17:16:15 -475.717150 0.0000 BFGS: 275 17:16:16 -475.717150 0.0000 BFGS: 276 17:16:16 -475.717150 0.0000 BFGS: 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0.0000 BFGS: 330 17:16:38 -475.717150 0.0000 BFGS: 331 17:16:39 -475.717150 0.0000 BFGS: 332 17:16:40 -475.717150 0.0000 BFGS: 333 17:16:40 -475.717150 0.0000 BFGS: 334 17:16:41 -475.717150 0.0000 BFGS: 335 17:16:41 -475.717149 0.0000 BFGS: 336 17:16:42 -475.717150 0.0000 BFGS: 337 17:16:42 -475.717150 0.0000 BFGS: 338 17:16:43 -475.717150 0.0000 BFGS: 339 17:16:43 -475.717150 0.0000 BFGS: 340 17:16:44 -475.717150 0.0000 BFGS: 341 17:16:44 -475.717150 0.0000 BFGS: 342 17:16:45 -475.717150 0.0000 BFGS: 343 17:16:45 -475.717150 0.0000 BFGS: 344 17:16:46 -475.717150 0.0000 BFGS: 345 17:16:46 -475.717150 0.0000 BFGS: 346 17:16:47 -475.717150 0.0000 BFGS: 347 17:16:48 -475.717150 0.0000 BFGS: 348 17:16:49 -475.717150 0.0000 BFGS: 349 17:16:49 -475.717150 0.0000 BFGS: 350 17:16:50 -475.717150 0.0000 BFGS: 351 17:16:50 -475.717150 0.0000 BFGS: 352 17:16:51 -475.717150 0.0000 BFGS: 353 17:16:52 -475.717150 0.0000 BFGS: 354 17:16:53 -475.717150 0.0000 BFGS: 355 17:16:53 -475.717150 0.0000 BFGS: 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18:26:16 -475.717150 0.0000 BFGS: 9991 18:26:16 -475.717150 0.0000 BFGS: 9992 18:26:17 -475.717150 0.0000 BFGS: 9993 18:26:17 -475.717150 0.0000 BFGS: 9994 18:26:18 -475.717150 0.0000 BFGS: 9995 18:26:18 -475.717150 0.0000 BFGS: 9996 18:26:18 -475.717150 0.0000 BFGS: 9997 18:26:19 -475.717150 0.0000 BFGS: 9998 18:26:19 -475.717150 0.0000 BFGS: 9999 18:26:19 -475.717150 0.0000 BFGS: 10000 18:26:20 -475.717150 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1228578645658501e-06 eV/Angstrom Maximum stress component: 8.790208211660095e-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 0.00000000e+00] [7.50000000e-01 2.50000000e-01 8.39720453e-17] [7.50000000e-01 7.50000000e-01 8.39720453e-17] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [1.00000000e+00 2.50808568e-01 0.00000000e+00] [5.00000000e-01 7.50808568e-01 0.00000000e+00] [1.00000000e+00 7.49191432e-01 0.00000000e+00] [5.00000000e-01 2.49191432e-01 0.00000000e+00] [9.09438647e-01 0.00000000e+00 2.35430630e-01] [9.05613527e-02 8.72134933e-33 7.64569370e-01] [4.09438647e-01 5.00000000e-01 2.35430630e-01] [5.90561353e-01 5.00000000e-01 7.64569370e-01] [7.73749034e-01 0.00000000e+00 7.60237105e-01] [2.26250966e-01 0.00000000e+00 2.39762895e-01] [2.73749034e-01 5.00000000e-01 7.60237105e-01] [7.26250966e-01 5.00000000e-01 2.39762895e-01] [6.80828634e-01 1.65902359e-01 7.70105768e-01] [3.19171366e-01 1.65902359e-01 2.29894232e-01] [1.80828634e-01 6.65902359e-01 7.70105768e-01] [8.19171366e-01 6.65902359e-01 2.29894232e-01] [3.19171366e-01 8.34097641e-01 2.29894232e-01] [6.80828634e-01 8.34097641e-01 7.70105768e-01] [8.19171366e-01 3.34097641e-01 2.29894232e-01] [1.80828634e-01 3.34097641e-01 7.70105768e-01] [3.20596946e-01 6.63429972e-01 2.21076340e-01] [6.79403054e-01 6.63429972e-01 7.78923660e-01] [8.20596946e-01 1.63429972e-01 2.21076340e-01] [1.79403054e-01 1.63429972e-01 7.78923660e-01] [6.79403054e-01 3.36570028e-01 7.78923660e-01] [3.20596946e-01 3.36570028e-01 2.21076340e-01] [1.79403054e-01 8.36570028e-01 7.78923660e-01] [8.20596946e-01 8.36570028e-01 2.21076340e-01] [5.56775395e-01 6.30675425e-01 2.80854547e-01] [4.43224605e-01 6.30675425e-01 7.19145453e-01] [5.67753949e-02 1.30675425e-01 2.80854547e-01] [9.43224605e-01 1.30675425e-01 7.19145453e-01] [4.43224605e-01 3.69324575e-01 7.19145453e-01] [5.56775395e-01 3.69324575e-01 2.80854547e-01] [9.43224605e-01 8.69324575e-01 7.19145453e-01] [5.67753949e-02 8.69324575e-01 2.80854547e-01] [8.31488335e-01 9.69893837e-02 4.97751121e-01] [1.68511665e-01 9.69893837e-02 5.02248879e-01] [3.31488335e-01 5.96989384e-01 4.97751121e-01] [6.68511665e-01 5.96989384e-01 5.02248879e-01] [1.68511665e-01 9.03010616e-01 5.02248879e-01] [8.31488335e-01 9.03010616e-01 4.97751121e-01] [6.68511665e-01 4.03010616e-01 5.02248879e-01] [3.31488335e-01 4.03010616e-01 4.97751121e-01] [3.47182087e-01 7.50467635e-01 1.12860288e-01] [6.52817913e-01 7.50467635e-01 8.87139712e-01] [8.47182087e-01 2.50467635e-01 1.12860288e-01] [1.52817913e-01 2.50467635e-01 8.87139712e-01] [6.52817913e-01 2.49532365e-01 8.87139712e-01] [3.47182087e-01 2.49532365e-01 1.12860288e-01] [1.52817913e-01 7.49532365e-01 8.87139712e-01] [8.47182087e-01 7.49532365e-01 1.12860288e-01] [8.02362459e-01 9.87298996e-02 6.89029769e-01] [1.97637541e-01 9.87298996e-02 3.10970231e-01] [3.02362459e-01 5.98729900e-01 6.89029769e-01] [6.97637541e-01 5.98729900e-01 3.10970231e-01] [1.97637541e-01 9.01270100e-01 3.10970231e-01] [8.02362459e-01 9.01270100e-01 6.89029769e-01] [6.97637541e-01 4.01270100e-01 3.10970231e-01] [3.02362459e-01 4.01270100e-01 6.89029769e-01] [4.01509274e-01 5.98728252e-01 3.07199771e-01] [5.98490726e-01 5.98728252e-01 6.92800229e-01] [9.01509274e-01 9.87282518e-02 3.07199771e-01] [9.84907259e-02 9.87282518e-02 6.92800229e-01] [5.98490726e-01 4.01271748e-01 6.92800229e-01] [4.01509274e-01 4.01271748e-01 3.07199771e-01] [9.84907259e-02 9.01271748e-01 6.92800229e-01] [9.01509274e-01 9.01271748e-01 3.07199771e-01]] cellpar = Cell([[10.17103702223698, -4.361903235905609e-19, 0.11051474296511074], [-9.151853271610588e-19, 15.016396115664772, -2.124104590682347e-17], [2.4251198566062833, -1.2647021254071012e-17, 8.289688434121922]]) forces = [[ 3.41546416e-23 -1.24212717e-23 2.07993000e-24] [ 1.58235632e-23 -1.24212717e-23 -3.24570347e-24] [ 1.50450910e-24 1.24212717e-23 5.14280217e-24] [-1.68265693e-23 1.24212717e-23 -1.82831306e-25] [-1.06731339e-26 1.75125193e-07 -2.47718709e-25] [-1.06731339e-26 1.75125193e-07 -2.47718709e-25] [ 1.06731339e-26 -1.75125193e-07 2.47718709e-25] [ 1.06731339e-26 -1.75125193e-07 2.47718709e-25] [-7.31181685e-08 8.23223584e-26 -5.29626208e-08] [ 7.31181685e-08 -8.23223584e-26 5.29626208e-08] [-7.31181685e-08 8.23223584e-26 -5.29626208e-08] [ 7.31181685e-08 -8.23223584e-26 5.29626208e-08] [-6.24910071e-08 4.35204277e-25 -2.85625929e-07] [ 6.24910071e-08 -4.35204277e-25 2.85625929e-07] [-6.24910071e-08 4.35204277e-25 -2.85625929e-07] [ 6.24910071e-08 -4.35204277e-25 2.85625929e-07] [-6.22746139e-08 -7.87270524e-08 -4.76515320e-09] [ 6.22746139e-08 -7.87270524e-08 4.76515320e-09] [-6.22746139e-08 -7.87270524e-08 -4.76515320e-09] [ 6.22746139e-08 -7.87270524e-08 4.76515320e-09] [ 6.22746139e-08 7.87270524e-08 4.76515320e-09] [-6.22746139e-08 7.87270524e-08 -4.76515320e-09] [ 6.22746139e-08 7.87270524e-08 4.76515320e-09] [-6.22746139e-08 7.87270524e-08 -4.76515320e-09] [ 4.76853691e-08 2.08591653e-07 -8.78639730e-08] [-4.76853691e-08 2.08591653e-07 8.78639730e-08] [ 4.76853691e-08 2.08591653e-07 -8.78639730e-08] [-4.76853691e-08 2.08591653e-07 8.78639730e-08] [-4.76853691e-08 -2.08591653e-07 8.78639730e-08] [ 4.76853691e-08 -2.08591653e-07 -8.78639730e-08] [-4.76853691e-08 -2.08591653e-07 8.78639730e-08] [ 4.76853691e-08 -2.08591653e-07 -8.78639730e-08] [ 2.65529637e-07 -1.05311883e-07 4.11998275e-08] [-2.65529637e-07 -1.05311883e-07 -4.11998275e-08] [ 2.65529637e-07 -1.05311883e-07 4.11998275e-08] [-2.65529637e-07 -1.05311883e-07 -4.11998275e-08] [-2.65529637e-07 1.05311883e-07 -4.11998275e-08] [ 2.65529637e-07 1.05311883e-07 4.11998275e-08] [-2.65529637e-07 1.05311883e-07 -4.11998275e-08] [ 2.65529637e-07 1.05311883e-07 4.11998275e-08] [-3.37132495e-08 6.45089166e-08 3.40880291e-07] [ 3.37132495e-08 6.45089166e-08 -3.40880291e-07] [-3.37132495e-08 6.45089166e-08 3.40880291e-07] [ 3.37132495e-08 6.45089166e-08 -3.40880291e-07] [ 3.37132495e-08 -6.45089166e-08 -3.40880291e-07] [-3.37132495e-08 -6.45089166e-08 3.40880291e-07] [ 3.37132495e-08 -6.45089166e-08 -3.40880291e-07] [-3.37132495e-08 -6.45089166e-08 3.40880291e-07] [-1.12285786e-06 -2.94313925e-07 -2.82635094e-07] [ 1.12285786e-06 -2.94313925e-07 2.82635094e-07] [-1.12285786e-06 -2.94313925e-07 -2.82635094e-07] [ 1.12285786e-06 -2.94313925e-07 2.82635094e-07] [ 1.12285786e-06 2.94313925e-07 2.82635094e-07] [-1.12285786e-06 2.94313925e-07 -2.82635094e-07] [ 1.12285786e-06 2.94313925e-07 2.82635094e-07] [-1.12285786e-06 2.94313925e-07 -2.82635094e-07] [ 4.98533684e-07 -2.63285615e-07 -2.50186632e-07] [-4.98533684e-07 -2.63285615e-07 2.50186632e-07] [ 4.98533684e-07 -2.63285615e-07 -2.50186632e-07] [-4.98533684e-07 -2.63285615e-07 2.50186632e-07] [-4.98533684e-07 2.63285615e-07 2.50186632e-07] [ 4.98533684e-07 2.63285615e-07 -2.50186632e-07] [-4.98533684e-07 2.63285615e-07 2.50186632e-07] [ 4.98533684e-07 2.63285615e-07 -2.50186632e-07] [ 2.97119533e-07 -1.51480405e-07 2.09704948e-07] [-2.97119533e-07 -1.51480405e-07 -2.09704948e-07] [ 2.97119533e-07 -1.51480405e-07 2.09704948e-07] [-2.97119533e-07 -1.51480405e-07 -2.09704948e-07] [-2.97119533e-07 1.51480405e-07 -2.09704948e-07] [ 2.97119533e-07 1.51480405e-07 2.09704948e-07] [-2.97119533e-07 1.51480405e-07 -2.09704948e-07] [ 2.97119533e-07 1.51480405e-07 2.09704948e-07]] stress = [ 8.79020821e-09 4.46802536e-09 8.42392816e-09 4.90739147e-28 5.76849131e-09 -6.09116121e-30] energy per atom = -6.511169531846907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0