element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', '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: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 11:15:45 -2941.689822 1.835872 BFGS: 1 11:15:51 -2945.517722 0.902285 BFGS: 2 11:16:04 -2946.666401 0.566195 BFGS: 3 11:16:10 -2947.026723 0.408029 BFGS: 4 11:16:18 -2947.196192 0.376542 BFGS: 5 11:16:26 -2947.252764 0.379588 BFGS: 6 11:16:34 -2947.290289 0.387868 BFGS: 7 11:16:41 -2947.312879 0.393618 BFGS: 8 11:16:43 -2947.343825 0.392722 BFGS: 9 11:16:45 -2947.380267 0.381108 BFGS: 10 11:16:48 -2947.422865 0.361593 BFGS: 11 11:16:51 -2947.462561 0.339646 BFGS: 12 11:16:57 -2947.501539 0.316829 BFGS: 13 11:17:04 -2947.536375 0.294196 BFGS: 14 11:17:14 -2947.567065 0.272117 BFGS: 15 11:17:22 -2947.591798 0.251060 BFGS: 16 11:17:31 -2947.612861 0.231352 BFGS: 17 11:17:43 -2947.622051 0.213773 BFGS: 18 11:17:49 -2947.641856 0.198454 BFGS: 19 11:17:55 -2947.660863 0.186290 BFGS: 20 11:18:01 -2947.671074 0.178235 BFGS: 21 11:18:05 -2947.687363 0.175358 BFGS: 22 11:18:10 -2947.708912 0.178440 BFGS: 23 11:18:13 -2947.730961 0.185720 BFGS: 24 11:18:22 -2947.744477 0.192047 BFGS: 25 11:18:28 -2947.765614 0.194592 BFGS: 26 11:18:37 -2947.788416 0.194454 BFGS: 27 11:18:46 -2947.810635 0.192701 BFGS: 28 11:18:57 -2947.832533 0.189889 BFGS: 29 11:19:00 -2947.851723 0.186454 BFGS: 30 11:19:05 -2947.872062 0.182472 BFGS: 31 11:19:14 -2947.889788 0.178140 BFGS: 32 11:19:26 -2947.904644 0.173438 BFGS: 33 11:19:32 -2947.923093 0.168470 BFGS: 34 11:19:38 -2947.940208 0.163256 BFGS: 35 11:19:45 -2947.956682 0.157829 BFGS: 36 11:19:51 -2947.973404 0.152198 BFGS: 37 11:19:56 -2947.987526 0.146382 BFGS: 38 11:20:01 -2948.001568 0.140410 BFGS: 39 11:20:04 -2948.012018 0.134271 BFGS: 40 11:20:08 -2948.022151 0.127966 BFGS: 41 11:20:11 -2948.033485 0.121481 BFGS: 42 11:20:13 -2948.043256 0.114858 BFGS: 43 11:20:15 -2948.047308 0.108234 BFGS: 44 11:20:17 -2948.056449 0.101308 BFGS: 45 11:20:19 -2948.065713 0.094219 BFGS: 46 11:20:21 -2948.073162 0.086952 BFGS: 47 11:20:25 -2948.080642 0.084034 BFGS: 48 11:20:32 -2948.087063 0.089454 BFGS: 49 11:20:36 -2948.091168 0.094039 BFGS: 50 11:20:39 -2948.098027 0.097713 BFGS: 51 11:20:42 -2948.100900 0.100284 BFGS: 52 11:20:44 -2948.107198 0.101572 BFGS: 53 11:20:45 -2948.114370 0.101449 BFGS: 54 11:20:47 -2948.120295 0.099590 BFGS: 55 11:20:49 -2948.119044 0.095540 BFGS: 56 11:20:50 -2948.126467 0.088687 BFGS: 57 11:20:52 -2948.134874 0.086482 BFGS: 58 11:20:54 -2948.145546 0.088894 BFGS: 59 11:20:56 -2948.153969 0.080115 BFGS: 60 11:20:58 -2948.161714 0.063053 BFGS: 61 11:20:59 -2948.164868 0.044867 BFGS: 62 11:21:01 -2948.167521 0.027166 BFGS: 63 11:21:03 -2948.167185 0.016557 BFGS: 64 11:21:04 -2948.167369 0.011815 BFGS: 65 11:21:06 -2948.167836 0.008226 BFGS: 66 11:21:13 -2948.168886 0.007003 BFGS: 67 11:21:16 -2948.168021 0.006503 BFGS: 68 11:21:19 -2948.168142 0.007020 BFGS: 69 11:21:21 -2948.168365 0.007913 BFGS: 70 11:21:24 -2948.168875 0.009566 BFGS: 71 11:21:27 -2948.169658 0.011813 BFGS: 72 11:21:29 -2948.170722 0.012909 BFGS: 73 11:21:35 -2948.171873 0.012147 BFGS: 74 11:21:38 -2948.172081 0.011763 BFGS: 75 11:21:45 -2948.171681 0.010869 BFGS: 76 11:21:52 -2948.172598 0.009595 BFGS: 77 11:21:58 -2948.172806 0.008739 BFGS: 78 11:22:01 -2948.172203 0.008534 BFGS: 79 11:22:07 -2948.172184 0.008618 BFGS: 80 11:22:13 -2948.172216 0.008753 BFGS: 81 11:22:17 -2948.172203 0.008810 BFGS: 82 11:22:20 -2948.172224 0.008790 BFGS: 83 11:22:23 -2948.172251 0.008737 BFGS: 84 11:22:25 -2948.172945 0.008655 BFGS: 85 11:22:28 -2948.172266 0.008575 BFGS: 86 11:22:29 -2948.172958 0.008420 BFGS: 87 11:22:31 -2948.172270 0.008239 BFGS: 88 11:22:34 -2948.173043 0.007890 BFGS: 89 11:22:36 -2948.172370 0.012020 BFGS: 90 11:22:38 -2948.172637 0.017819 BFGS: 91 11:22:40 -2948.173020 0.021599 BFGS: 92 11:22:41 -2948.173404 0.019635 BFGS: 93 11:22:43 -2948.173627 0.011380 BFGS: 94 11:22:44 -2948.174423 0.003017 BFGS: 95 11:22:46 -2948.173760 0.001993 BFGS: 96 11:22:48 -2948.173779 0.001720 BFGS: 97 11:22:50 -2948.174484 0.001175 BFGS: 98 11:22:51 -2948.173770 0.000502 BFGS: 99 11:22:53 -2948.173752 0.000383 BFGS: 100 11:22:54 -2948.174463 0.000411 BFGS: 101 11:22:56 -2948.173793 0.000381 BFGS: 102 11:22:57 -2948.173769 0.000379 BFGS: 103 11:23:00 -2948.173791 0.000390 BFGS: 104 11:23:03 -2948.173793 0.000398 BFGS: 105 11:23:05 -2948.174481 0.000429 BFGS: 106 11:23:12 -2948.173717 0.000402 BFGS: 107 11:23:20 -2948.173767 0.000509 BFGS: 108 11:23:29 -2948.173790 0.000476 BFGS: 109 11:23:35 -2948.173765 0.000579 BFGS: 110 11:23:41 -2948.174487 0.000595 BFGS: 111 11:23:49 -2948.173782 0.000865 BFGS: 112 11:23:57 -2948.173731 0.000698 BFGS: 113 11:24:03 -2948.173748 0.000472 BFGS: 114 11:24:10 -2948.173740 0.000332 BFGS: 115 11:24:16 -2948.174011 0.000128 BFGS: 116 11:24:21 -2948.173731 0.000100 BFGS: 117 11:24:25 -2948.173768 0.000029 BFGS: 118 11:24:29 -2948.173773 0.000011 BFGS: 119 11:24:32 -2948.173740 0.000005 BFGS: 120 11:24:36 -2948.173754 0.000001 BFGS: 121 11:24:39 -2948.173746 0.000001 BFGS: 122 11:24:42 -2948.173751 0.000001 BFGS: 123 11:24:45 -2948.173740 0.000000 BFGS: 124 11:24:47 -2948.173761 0.000001 BFGS: 125 11:24:50 -2948.173742 0.000000 BFGS: 126 11:24:53 -2948.173737 0.000000 BFGS: 127 11:24:56 -2948.173748 0.000000 BFGS: 128 11:24:58 -2948.173767 0.000001 BFGS: 129 11:25:01 -2948.173745 0.000000 BFGS: 130 11:25:04 -2948.173753 0.000001 BFGS: 131 11:25:07 -2948.174456 0.000158 BFGS: 132 11:25:10 -2948.173750 0.000026 BFGS: 133 11:25:13 -2948.173748 0.000001 BFGS: 134 11:25:15 -2948.173744 0.000000 BFGS: 135 11:25:18 -2948.173752 0.000000 BFGS: 136 11:25:20 -2948.173745 0.000000 BFGS: 137 11:25:23 -2948.173749 0.000000 BFGS: 138 11:25:26 -2948.174453 0.000158 BFGS: 139 11:25:30 -2948.173751 0.000001 BFGS: 140 11:25:36 -2948.173752 0.000000 BFGS: 141 11:25:41 -2948.173740 0.000001 BFGS: 142 11:25:46 -2948.173748 0.000000 BFGS: 143 11:25:50 -2948.173747 0.000000 BFGS: 144 11:25:54 -2948.173750 0.000000 BFGS: 145 11:25:57 -2948.173769 0.000002 BFGS: 146 11:26:02 -2948.173748 0.000000 BFGS: 147 11:26:06 -2948.173750 0.000000 BFGS: 148 11:26:09 -2948.173745 0.000000 BFGS: 149 11:26:12 -2948.173752 0.000000 BFGS: 150 11:26:15 -2948.173741 0.000000 BFGS: 151 11:26:17 -2948.173746 0.000000 BFGS: 152 11:26:20 -2948.173746 0.000000 BFGS: 153 11:26:23 -2948.174453 0.000158 BFGS: 154 11:26:25 -2948.173767 0.000003 BFGS: 155 11:26:27 -2948.174445 0.000158 BFGS: 156 11:26:34 -2948.174454 0.000158 BFGS: 157 11:26:37 -2948.173748 0.000000 BFGS: 158 11:26:41 -2948.173747 0.000000 BFGS: 159 11:26:44 -2948.173749 0.000000 BFGS: 160 11:26:46 -2948.173744 0.000000 BFGS: 161 11:26:48 -2948.173752 0.000000 BFGS: 162 11:26:50 -2948.174459 0.000158 BFGS: 163 11:26:53 -2948.173809 0.000003 BFGS: 164 11:26:55 -2948.174447 0.000158 BFGS: 165 11:26:57 -2948.174458 0.000158 BFGS: 166 11:26:59 -2948.173754 0.000000 BFGS: 167 11:27:02 -2948.173742 0.000000 BFGS: 168 11:27:03 -2948.174451 0.000158 BFGS: 169 11:27:05 -2948.173754 0.000000 BFGS: 170 11:27:07 -2948.173752 0.000000 BFGS: 171 11:27:09 -2948.173765 0.000001 BFGS: 172 11:27:10 -2948.174447 0.000158 BFGS: 173 11:27:12 -2948.174032 0.000073 BFGS: 174 11:27:14 -2948.174476 0.000161 BFGS: 175 11:27:15 -2948.174449 0.000159 BFGS: 176 11:27:17 -2948.174461 0.000158 BFGS: 177 11:27:19 -2948.173761 0.000001 BFGS: 178 11:27:20 -2948.173743 0.000000 BFGS: 179 11:27:22 -2948.174436 0.000158 BFGS: 180 11:27:24 -2948.174449 0.000158 BFGS: 181 11:27:25 -2948.173741 0.000000 BFGS: 182 11:27:27 -2948.173752 0.000000 BFGS: 183 11:27:29 -2948.173756 0.000000 BFGS: 184 11:27:30 -2948.174451 0.000158 BFGS: 185 11:27:32 -2948.173743 0.000000 BFGS: 186 11:27:33 -2948.173742 0.000000 BFGS: 187 11:27:35 -2948.174447 0.000158 BFGS: 188 11:27:37 -2948.174425 0.000158 BFGS: 189 11:27:38 -2948.173752 0.000000 BFGS: 190 11:27:40 -2948.174023 0.000073 BFGS: 191 11:27:42 -2948.173749 0.000002 BFGS: 192 11:27:43 -2948.174460 0.000158 BFGS: 193 11:27:45 -2948.173756 0.000000 BFGS: 194 11:27:47 -2948.174454 0.000158 BFGS: 195 11:27:48 -2948.174452 0.000158 BFGS: 196 11:27:50 -2948.173743 0.000000 BFGS: 197 11:27:52 -2948.174454 0.000158 BFGS: 198 11:27:53 -2948.174455 0.000158 BFGS: 199 11:27:55 -2948.173757 0.000000 BFGS: 200 11:27:58 -2948.173743 0.000000 BFGS: 201 11:28:02 -2948.174454 0.000158 BFGS: 202 11:28:08 -2948.173748 0.000000 BFGS: 203 11:28:14 -2948.173755 0.000000 BFGS: 204 11:28:18 -2948.173748 0.000000 BFGS: 205 11:28:22 -2948.173750 0.000000 BFGS: 206 11:28:24 -2948.173746 0.000000 BFGS: 207 11:28:26 -2948.173756 0.000000 BFGS: 208 11:28:29 -2948.173743 0.000000 BFGS: 209 11:28:31 -2948.173748 0.000000 BFGS: 210 11:28:33 -2948.173752 0.000000 BFGS: 211 11:28:35 -2948.173747 0.000000 BFGS: 212 11:28:37 -2948.173750 0.000000 BFGS: 213 11:28:39 -2948.174453 0.000158 BFGS: 214 11:28:40 -2948.173755 0.000000 BFGS: 215 11:28:42 -2948.173756 0.000000 BFGS: 216 11:28:44 -2948.173750 0.000000 BFGS: 217 11:28:46 -2948.173753 0.000000 BFGS: 218 11:28:46 -2948.173750 0.000000 BFGS: 219 11:28:50 -2948.174458 0.000158 BFGS: 220 11:28:57 -2948.173747 0.000000 BFGS: 221 11:29:05 -2948.173750 0.000000 BFGS: 222 11:29:12 -2948.173756 0.000000 BFGS: 223 11:29:21 -2948.173750 0.000000 BFGS: 224 11:29:27 -2948.173747 0.000000 BFGS: 225 11:29:30 -2948.174028 0.000073 BFGS: 226 11:29:34 -2948.174028 0.000073 BFGS: 227 11:29:38 -2948.174466 0.000158 BFGS: 228 11:29:41 -2948.174462 0.000158 BFGS: 229 11:29:44 -2948.173759 0.000000 BFGS: 230 11:29:48 -2948.173757 0.000000 BFGS: 231 11:29:51 -2948.173747 0.000000 BFGS: 232 11:29:53 -2948.173755 0.000000 BFGS: 233 11:29:55 -2948.173749 0.000000 BFGS: 234 11:29:57 -2948.173756 0.000000 BFGS: 235 11:30:00 -2948.173749 0.000000 BFGS: 236 11:30:04 -2948.174460 0.000158 BFGS: 237 11:30:10 -2948.174453 0.000158 BFGS: 238 11:30:16 -2948.173756 0.000000 BFGS: 239 11:30:22 -2948.173756 0.000000 BFGS: 240 11:30:27 -2948.173744 0.000000 BFGS: 241 11:30:36 -2948.173750 0.000000 BFGS: 242 11:30:40 -2948.173749 0.000000 BFGS: 243 11:30:46 -2948.174028 0.000073 BFGS: 244 11:30:50 -2948.174455 0.000158 BFGS: 245 11:30:56 -2948.173768 0.000001 BFGS: 246 11:31:04 -2948.174462 0.000158 BFGS: 247 11:31:10 -2948.173751 0.000000 BFGS: 248 11:31:15 -2948.173755 0.000000 BFGS: 249 11:31:19 -2948.173754 0.000000 BFGS: 250 11:31:23 -2948.174464 0.000158 BFGS: 251 11:31:27 -2948.174450 0.000158 BFGS: 252 11:31:30 -2948.173748 0.000000 BFGS: 253 11:31:33 -2948.174458 0.000158 BFGS: 254 11:31:35 -2948.173748 0.000000 BFGS: 255 11:31:36 -2948.173750 0.000000 BFGS: 256 11:31:41 -2948.173754 0.000000 BFGS: 257 11:31:48 -2948.173748 0.000000 BFGS: 258 11:31:58 -2948.173760 0.000000 BFGS: 259 11:32:05 -2948.173746 0.000000 BFGS: 260 11:32:10 -2948.174458 0.000158 BFGS: 261 11:32:17 -2948.173742 0.000000 BFGS: 262 11:32:25 -2948.173754 0.000000 BFGS: 263 11:32:34 -2948.173758 0.000000 BFGS: 264 11:32:40 -2948.173748 0.000000 BFGS: 265 11:32:48 -2948.174458 0.000158 BFGS: 266 11:32:50 -2948.173742 0.000000 BFGS: 267 11:32:51 -2948.173754 0.000000 BFGS: 268 11:32:52 -2948.173748 0.000000 BFGS: 269 11:32:53 -2948.173752 0.000000 BFGS: 270 11:32:58 -2948.173748 0.000000 BFGS: 271 11:33:03 -2948.173748 0.000000 BFGS: 272 11:33:08 -2948.173750 0.000000 BFGS: 273 11:33:10 -2948.174454 0.000158 BFGS: 274 11:33:16 -2948.173744 0.000000 BFGS: 275 11:33:22 -2948.173756 0.000000 BFGS: 276 11:33:27 -2948.173750 0.000000 BFGS: 277 11:33:34 -2948.174024 0.000073 BFGS: 278 11:33:40 -2948.173764 0.000001 BFGS: 279 11:33:50 -2948.173766 0.000001 BFGS: 280 11:33:56 -2948.174456 0.000158 BFGS: 281 11:34:03 -2948.173755 0.000000 BFGS: 282 11:34:08 -2948.173760 0.000000 BFGS: 283 11:34:13 -2948.173760 0.000000 BFGS: 284 11:34:21 -2948.174907 0.000184 BFGS: 285 11:34:28 -2948.174458 0.000159 BFGS: 286 11:34:35 -2948.174488 0.000158 BFGS: 287 11:34:40 -2948.173754 0.000000 BFGS: 288 11:34:45 -2948.173746 0.000000 BFGS: 289 11:34:50 -2948.173749 0.000000 BFGS: 290 11:34:57 -2948.173756 0.000000 BFGS: 291 11:35:00 -2948.174449 0.000158 BFGS: 292 11:35:03 -2948.173746 0.000000 BFGS: 293 11:35:06 -2948.173749 0.000000 BFGS: 294 11:35:09 -2948.173751 0.000000 BFGS: 295 11:35:12 -2948.173746 0.000000 BFGS: 296 11:35:15 -2948.173756 0.000000 BFGS: 297 11:35:18 -2948.173744 0.000000 BFGS: 298 11:35:21 -2948.174448 0.000158 BFGS: 299 11:35:24 -2948.173745 0.000000 BFGS: 300 11:35:27 -2948.173752 0.000000 BFGS: 301 11:35:31 -2948.173760 0.000000 BFGS: 302 11:35:35 -2948.174444 0.000158 BFGS: 303 11:35:38 -2948.173748 0.000000 BFGS: 304 11:35:42 -2948.173756 0.000000 BFGS: 305 11:35:46 -2948.173748 0.000000 BFGS: 306 11:35:49 -2948.173753 0.000000 BFGS: 307 11:35:52 -2948.173751 0.000000 BFGS: 308 11:35:54 -2948.174905 0.000184 BFGS: 309 11:35:57 -2948.173743 0.000001 BFGS: 310 11:36:00 -2948.173749 0.000000 BFGS: 311 11:36:02 -2948.173744 0.000000 BFGS: 312 11:36:05 -2948.173748 0.000000 BFGS: 313 11:36:08 -2948.173752 0.000000 BFGS: 314 11:36:10 -2948.173744 0.000000 BFGS: 315 11:36:13 -2948.173760 0.000000 BFGS: 316 11:36:15 -2948.173740 0.000000 BFGS: 317 11:36:18 -2948.173754 0.000000 BFGS: 318 11:36:20 -2948.173750 0.000000 BFGS: 319 11:36:23 -2948.173750 0.000000 BFGS: 320 11:36:25 -2948.173742 0.000000 BFGS: 321 11:36:28 -2948.173758 0.000000 BFGS: 322 11:36:30 -2948.173746 0.000000 BFGS: 323 11:36:33 -2948.173750 0.000000 BFGS: 324 11:36:36 -2948.173756 0.000000 BFGS: 325 11:36:38 -2948.173744 0.000000 BFGS: 326 11:36:41 -2948.173760 0.000000 BFGS: 327 11:36:44 -2948.173740 0.000000 BFGS: 328 11:36:46 -2948.173758 0.000000 BFGS: 329 11:36:49 -2948.173746 0.000000 BFGS: 330 11:36:52 -2948.174454 0.000158 BFGS: 331 11:36:55 -2948.173744 0.000000 BFGS: 332 11:36:57 -2948.173744 0.000000 BFGS: 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-2948.173732 0.000001 BFGS: 9992 20:48:55 -2948.173727 0.000001 BFGS: 9993 20:48:56 -2948.173730 0.000001 BFGS: 9994 20:48:58 -2948.173728 0.000001 BFGS: 9995 20:49:00 -2948.173731 0.000001 BFGS: 9996 20:49:03 -2948.173725 0.000001 BFGS: 9997 20:49:06 -2948.173731 0.000001 BFGS: 9998 20:49:07 -2948.174433 0.000158 BFGS: 9999 20:49:09 -2948.173731 0.000001 BFGS: 10000 20:49:10 -2948.173728 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.500867429766259e-07 eV/Angstrom Maximum stress component: 2.68957169275667e-08 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', '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', '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', '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 = [[6.03324521e-35 3.03411878e-01 0.00000000e+00] [2.45609262e-35 6.96588122e-01 0.00000000e+00] [4.17275140e-35 8.03411878e-01 5.00000000e-01] [2.25961927e-35 1.96588122e-01 5.00000000e-01] [5.00000000e-01 3.03411878e-01 5.00000000e-01] [5.00000000e-01 6.96588122e-01 5.00000000e-01] [5.00000000e-01 8.03411878e-01 0.00000000e+00] [5.00000000e-01 1.96588122e-01 2.07745692e-36] [3.57360004e-36 0.00000000e+00 1.54294806e-01] [0.00000000e+00 7.35607405e-36 8.45705194e-01] [3.48196293e-36 5.00000000e-01 6.54294806e-01] [1.37547361e-36 5.00000000e-01 3.45705194e-01] [5.00000000e-01 0.00000000e+00 6.54294806e-01] [5.00000000e-01 1.49931762e-35 3.45705194e-01] [5.00000000e-01 5.00000000e-01 1.54294806e-01] [5.00000000e-01 5.00000000e-01 8.45705194e-01] [0.00000000e+00 8.08591849e-01 1.19738486e-01] [0.00000000e+00 1.91408151e-01 1.19738486e-01] [3.36426413e-37 8.08591849e-01 8.80261514e-01] [7.03266552e-37 1.91408151e-01 8.80261514e-01] [1.35159670e-36 3.08591849e-01 6.19738486e-01] [0.00000000e+00 6.91408151e-01 6.19738486e-01] [0.00000000e+00 3.08591849e-01 3.80261514e-01] [1.77831728e-36 6.91408151e-01 3.80261514e-01] [5.00000000e-01 8.08591849e-01 6.19738486e-01] [5.00000000e-01 1.91408151e-01 6.19738486e-01] [5.00000000e-01 8.08591849e-01 3.80261514e-01] [5.00000000e-01 1.91408151e-01 3.80261514e-01] [5.00000000e-01 3.08591849e-01 1.19738486e-01] [5.00000000e-01 6.91408151e-01 1.19738486e-01] [5.00000000e-01 3.08591849e-01 8.80261514e-01] [5.00000000e-01 6.91408151e-01 8.80261514e-01] [8.53056335e-01 6.19332509e-37 3.16258800e-01] [1.46943665e-01 9.15039905e-37 3.16258800e-01] [1.46943665e-01 0.00000000e+00 6.83741200e-01] [8.53056335e-01 0.00000000e+00 6.83741200e-01] [8.53056335e-01 5.00000000e-01 8.16258800e-01] [1.46943665e-01 5.00000000e-01 8.16258800e-01] [1.46943665e-01 5.00000000e-01 1.83741200e-01] [8.53056335e-01 5.00000000e-01 1.83741200e-01] [3.53056335e-01 1.87449773e-37 8.16258800e-01] [6.46943665e-01 0.00000000e+00 8.16258800e-01] [6.46943665e-01 0.00000000e+00 1.83741200e-01] [3.53056335e-01 5.19362376e-38 1.83741200e-01] [3.53056335e-01 5.00000000e-01 3.16258800e-01] [6.46943665e-01 5.00000000e-01 3.16258800e-01] [6.46943665e-01 5.00000000e-01 6.83741200e-01] [3.53056335e-01 5.00000000e-01 6.83741200e-01] [8.02772620e-01 8.18607608e-01 3.00120218e-01] [1.97227380e-01 1.81392392e-01 3.00120218e-01] [1.97227380e-01 8.18607608e-01 6.99879782e-01] [8.02772620e-01 1.81392392e-01 6.99879782e-01] [8.02772620e-01 3.18607608e-01 8.00120218e-01] [1.97227380e-01 6.81392392e-01 8.00120218e-01] [1.97227380e-01 3.18607608e-01 1.99879782e-01] [8.02772620e-01 6.81392392e-01 1.99879782e-01] 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[9.26771578e-01 1.44904739e-01 6.21761142e-01] [4.26771578e-01 3.55095261e-01 3.78238858e-01] [5.73228422e-01 6.44904739e-01 3.78238858e-01] [5.73228422e-01 3.55095261e-01 6.21761142e-01] [4.26771578e-01 6.44904739e-01 6.21761142e-01] [4.26771578e-01 8.55095261e-01 8.78238858e-01] [5.73228422e-01 1.44904739e-01 8.78238858e-01] [5.73228422e-01 8.55095261e-01 1.21761142e-01] [4.26771578e-01 1.44904739e-01 1.21761142e-01] [7.32284220e-02 6.44904739e-01 1.21761142e-01] [9.26771578e-01 3.55095261e-01 1.21761142e-01] [9.26771578e-01 6.44904739e-01 8.78238858e-01] [7.32284220e-02 3.55095261e-01 8.78238858e-01] [7.32284220e-02 1.44904739e-01 6.21761142e-01] [9.26771578e-01 8.55095261e-01 6.21761142e-01] [9.26771578e-01 1.44904739e-01 3.78238858e-01] [7.32284220e-02 8.55095261e-01 3.78238858e-01] [5.73228422e-01 6.44904739e-01 6.21761142e-01] [4.26771578e-01 3.55095261e-01 6.21761142e-01] [4.26771578e-01 6.44904739e-01 3.78238858e-01] [5.73228422e-01 3.55095261e-01 3.78238858e-01] 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[5.00000000e-01 8.89111470e-01 3.16511408e-01] [5.00000000e-01 1.10888530e-01 3.16511408e-01] [8.75132656e-01 3.86877439e-01 8.09290567e-01] [1.24867344e-01 6.13122561e-01 8.09290567e-01] [1.24867344e-01 3.86877439e-01 1.90709433e-01] [8.75132656e-01 6.13122561e-01 1.90709433e-01] [8.75132656e-01 8.86877439e-01 3.09290567e-01] [1.24867344e-01 1.13122561e-01 3.09290567e-01] [1.24867344e-01 8.86877439e-01 6.90709433e-01] [8.75132656e-01 1.13122561e-01 6.90709433e-01] [3.75132656e-01 3.86877439e-01 3.09290567e-01] [6.24867344e-01 6.13122561e-01 3.09290567e-01] [6.24867344e-01 3.86877439e-01 6.90709433e-01] [3.75132656e-01 6.13122561e-01 6.90709433e-01] [3.75132656e-01 8.86877439e-01 8.09290567e-01] [6.24867344e-01 1.13122561e-01 8.09290567e-01] [6.24867344e-01 8.86877439e-01 1.90709433e-01] [3.75132656e-01 1.13122561e-01 1.90709433e-01] [1.24867344e-01 6.13122561e-01 1.90709433e-01] [8.75132656e-01 3.86877439e-01 1.90709433e-01] [8.75132656e-01 6.13122561e-01 8.09290567e-01] [1.24867344e-01 3.86877439e-01 8.09290567e-01] [1.24867344e-01 1.13122561e-01 6.90709433e-01] [8.75132656e-01 8.86877439e-01 6.90709433e-01] [8.75132656e-01 1.13122561e-01 3.09290567e-01] [1.24867344e-01 8.86877439e-01 3.09290567e-01] [6.24867344e-01 6.13122561e-01 6.90709433e-01] [3.75132656e-01 3.86877439e-01 6.90709433e-01] [3.75132656e-01 6.13122561e-01 3.09290567e-01] [6.24867344e-01 3.86877439e-01 3.09290567e-01] [6.24867344e-01 1.13122561e-01 1.90709433e-01] [3.75132656e-01 8.86877439e-01 1.90709433e-01] [3.75132656e-01 1.13122561e-01 8.09290567e-01] [6.24867344e-01 8.86877439e-01 8.09290567e-01]] cellpar = Cell([[17.90252399603229, -2.52011092741966e-38, 0.0], [3.854698124337426e-37, 13.848180969456134, 0.0], [0.0, 0.0, 18.2278981715093]]) forces = [[-3.56122442e-45 -1.27938632e-07 0.00000000e+00] [ 3.56122442e-45 1.27938632e-07 0.00000000e+00] [-3.56122442e-45 -1.27938632e-07 0.00000000e+00] [ 3.56122442e-45 1.27938632e-07 0.00000000e+00] [-3.56122442e-45 -1.27938632e-07 0.00000000e+00] [ 3.56122442e-45 1.27938632e-07 0.00000000e+00] [-3.56122442e-45 -1.27938632e-07 0.00000000e+00] [ 3.56122442e-45 1.27938632e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 9.12589463e-08] [ 0.00000000e+00 0.00000000e+00 -9.12589463e-08] [ 0.00000000e+00 0.00000000e+00 9.12589463e-08] [ 0.00000000e+00 0.00000000e+00 -9.12589463e-08] [ 0.00000000e+00 0.00000000e+00 9.12589463e-08] [ 0.00000000e+00 0.00000000e+00 -9.12589463e-08] [ 0.00000000e+00 0.00000000e+00 9.12589463e-08] [ 0.00000000e+00 0.00000000e+00 -9.12589463e-08] [-4.24825750e-45 -1.52620612e-07 4.91314435e-08] [ 4.24825750e-45 1.52620612e-07 4.91314435e-08] [-4.24825750e-45 -1.52620612e-07 -4.91314435e-08] [ 4.24825750e-45 1.52620612e-07 -4.91314435e-08] [-4.24825750e-45 -1.52620612e-07 4.91314435e-08] [ 4.24825750e-45 1.52620612e-07 4.91314435e-08] [-4.24825750e-45 -1.52620612e-07 -4.91314435e-08] [ 4.24825750e-45 1.52620612e-07 -4.91314435e-08] [-4.24825750e-45 -1.52620612e-07 4.91314435e-08] [ 4.24825750e-45 1.52620612e-07 4.91314435e-08] [-4.24825750e-45 -1.52620612e-07 -4.91314435e-08] [ 4.24825750e-45 1.52620612e-07 -4.91314435e-08] [-4.24825750e-45 -1.52620612e-07 4.91314435e-08] [ 4.24825750e-45 1.52620612e-07 4.91314435e-08] [-4.24825750e-45 -1.52620612e-07 -4.91314435e-08] [ 4.24825750e-45 1.52620612e-07 -4.91314435e-08] [-3.80655252e-07 5.35842578e-46 6.23770559e-08] [ 3.80655252e-07 -5.35842578e-46 6.23770559e-08] [ 3.80655252e-07 -5.35842578e-46 -6.23770559e-08] [-3.80655252e-07 5.35842578e-46 -6.23770559e-08] [-3.80655252e-07 5.35842578e-46 6.23770559e-08] [ 3.80655252e-07 -5.35842578e-46 6.23770559e-08] [ 3.80655252e-07 -5.35842578e-46 -6.23770559e-08] [-3.80655252e-07 5.35842578e-46 -6.23770559e-08] [-3.80655252e-07 2.73107214e-30 6.23770559e-08] [ 3.80655252e-07 -2.73107214e-30 6.23770559e-08] [ 3.80655252e-07 -5.35842578e-46 -6.23770559e-08] [-3.80655252e-07 5.35842578e-46 -6.23770559e-08] [-3.80655252e-07 5.35842578e-46 6.23770559e-08] [ 3.80655252e-07 -5.35842578e-46 6.23770559e-08] [ 3.80655252e-07 -5.35842578e-46 -6.23770559e-08] [-3.80655252e-07 5.35842578e-46 -6.23770559e-08] [-2.55296370e-07 -2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 -2.16514531e-07 9.17315608e-08] [-2.55296370e-07 2.16514531e-07 9.17315608e-08] [-2.55296370e-07 -2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 -2.16514531e-07 9.17315608e-08] [-2.55296370e-07 2.16514531e-07 9.17315608e-08] [-2.55296370e-07 -2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 -2.16514531e-07 9.17315608e-08] [-2.55296370e-07 2.16514531e-07 9.17315608e-08] [-2.55296370e-07 -2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 -2.16514531e-07 9.17315608e-08] [-2.55296370e-07 2.16514531e-07 9.17315608e-08] [ 2.55296370e-07 2.16514531e-07 9.17315608e-08] [-2.55296370e-07 -2.16514531e-07 9.17315608e-08] [-2.55296370e-07 2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 -2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 2.16514531e-07 9.17315608e-08] [-2.55296370e-07 -2.16514531e-07 9.17315608e-08] [-2.55296370e-07 2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 -2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 2.16514531e-07 9.17315608e-08] [-2.55296370e-07 -2.16514531e-07 9.17315608e-08] [-2.55296370e-07 2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 -2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 2.16514531e-07 9.17315608e-08] [-2.55296370e-07 -2.16514531e-07 9.17315608e-08] [-2.55296370e-07 2.16514531e-07 -9.17315608e-08] [ 2.55296370e-07 -2.16514531e-07 -9.17315608e-08] [ 8.04313976e-08 -4.25254693e-07 1.87331189e-07] [-8.04313976e-08 4.25254693e-07 1.87331189e-07] [-8.04313976e-08 -4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 -4.25254693e-07 1.87331189e-07] [-8.04313976e-08 4.25254693e-07 1.87331189e-07] [-8.04313976e-08 -4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 -4.25254693e-07 1.87331189e-07] [-8.04313976e-08 4.25254693e-07 1.87331189e-07] [-8.04313976e-08 -4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 -4.25254693e-07 1.87331189e-07] [-8.04313976e-08 4.25254693e-07 1.87331189e-07] [-8.04313976e-08 -4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 4.25254693e-07 -1.87331189e-07] [-8.04313976e-08 4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 -4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 4.25254693e-07 1.87331189e-07] [-8.04313976e-08 -4.25254693e-07 1.87331189e-07] [-8.04313976e-08 4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 -4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 4.25254693e-07 1.87331189e-07] [-8.04313976e-08 -4.25254693e-07 1.87331189e-07] [-8.04313976e-08 4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 -4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 4.25254693e-07 1.87331189e-07] [-8.04313976e-08 -4.25254693e-07 1.87331189e-07] [-8.04313976e-08 4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 -4.25254693e-07 -1.87331189e-07] [ 8.04313976e-08 4.25254693e-07 1.87331189e-07] [-8.04313976e-08 -4.25254693e-07 1.87331189e-07] [ 9.86183830e-08 -2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 -2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 -2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 -2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 -2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 -2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 -2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 -2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 2.48510967e-07 3.23796562e-08] [-9.86183830e-08 2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 -2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 -2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 -2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 -2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 -2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 -2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 -2.48510967e-07 3.23796562e-08] [ 9.86183830e-08 2.48510967e-07 -3.23796562e-08] [-9.86183830e-08 -2.48510967e-07 -3.23796562e-08] [ 2.55972148e-29 -7.64700200e-29 -8.62756575e-29] [-1.21632826e-66 -4.36971543e-29 -1.58172039e-28] [ 1.55348614e-28 7.92010922e-29 5.75171050e-29] [ 1.32399387e-29 8.73943086e-29 4.31378288e-29] [-1.41226013e-28 3.27728657e-29 5.75171050e-29] [-2.64798774e-29 8.19321643e-30 4.31378288e-29] [-7.06130064e-30 2.18485772e-29 5.75171050e-29] [-1.97716418e-28 5.46214429e-30 1.86930591e-28] [ 6.64335219e-45 2.38665495e-07 -1.58873728e-07] [-6.64335219e-45 -2.38665495e-07 -1.58873728e-07] [ 6.64335219e-45 2.38665495e-07 1.58873728e-07] [-6.64335219e-45 -2.38665495e-07 1.58873728e-07] [ 6.64335219e-45 2.38665495e-07 -1.58873728e-07] [-4.41331290e-31 -2.38665495e-07 -1.58873728e-07] [ 6.64335219e-45 2.38665495e-07 1.58873728e-07] [-6.64335219e-45 -2.38665495e-07 1.58873728e-07] [ 6.64335219e-45 2.38665495e-07 -1.58873728e-07] [-6.64335219e-45 -2.38665495e-07 -1.58873728e-07] [ 6.64335219e-45 2.38665495e-07 1.58873728e-07] [-6.64335219e-45 -2.38665495e-07 1.58873728e-07] [ 6.64335219e-45 2.38665495e-07 -1.58873728e-07] [-6.64335219e-45 -2.38665495e-07 -1.58873728e-07] [ 6.64335219e-45 2.38665495e-07 1.58873728e-07] [-6.64335219e-45 -2.38665495e-07 1.58873728e-07] [ 1.25456708e-44 4.50709015e-07 -2.05230217e-07] [ 1.05919510e-29 -4.50709015e-07 -2.05230217e-07] [ 1.25456708e-44 4.50709015e-07 2.05230217e-07] [ 3.53065032e-30 -4.50709015e-07 2.05230217e-07] [ 1.25456708e-44 4.50709015e-07 -2.05230217e-07] [ 2.47145522e-29 -4.50709015e-07 -2.05230217e-07] [ 1.25456708e-44 4.50709015e-07 2.05230217e-07] [ 3.53065032e-30 -4.50709015e-07 2.05230217e-07] [ 1.25456708e-44 4.50709015e-07 -2.05230217e-07] [ 2.82452026e-29 -4.50709015e-07 -2.05230217e-07] [ 1.25456708e-44 4.50709015e-07 2.05230217e-07] [-1.25456708e-44 -4.50709015e-07 2.05230217e-07] [ 1.25456708e-44 4.50709015e-07 -2.05230217e-07] [ 1.41226013e-29 -4.50709015e-07 -2.05230217e-07] [ 1.25456708e-44 4.50709015e-07 2.05230217e-07] [-1.25456708e-44 -4.50709015e-07 2.05230217e-07] [ 3.12153696e-07 8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 -8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 -8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 -8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 -8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 -8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 -8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 -8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 -8.50086743e-07 2.18522889e-08] [-3.12153696e-07 -8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 -8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 -8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 -8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 -8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 -8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 -8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 8.50086743e-07 2.18522889e-08] [ 3.12153696e-07 -8.50086743e-07 -2.18522889e-08] [-3.12153696e-07 8.50086743e-07 -2.18522889e-08]] stress = [-2.68957169e-08 -1.58014525e-08 -1.99388428e-09 0.00000000e+00 0.00000000e+00 4.85630657e-46] energy per atom = -13.648952445550538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0