element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 17:14:45 -221.699365 23.740562 BFGS: 1 17:14:45 -245.255276 21.153962 BFGS: 2 17:14:46 -267.268715 18.641489 BFGS: 3 17:14:48 -286.271722 17.451071 BFGS: 4 17:14:48 -303.801826 15.988524 BFGS: 5 17:14:49 -317.731724 12.679505 BFGS: 6 17:14:50 -328.970976 11.607920 BFGS: 7 17:14:50 -337.792574 8.925216 BFGS: 8 17:14:52 -344.512452 7.471061 BFGS: 9 17:14:54 -349.551583 5.231858 BFGS: 10 17:14:55 -352.800632 4.883025 BFGS: 11 17:14:56 -355.278064 2.839869 BFGS: 12 17:14:57 -356.343135 3.620119 BFGS: 13 17:14:58 -357.107168 4.043737 BFGS: 14 17:14:59 -357.821021 4.323114 BFGS: 15 17:15:00 -358.555700 4.508704 BFGS: 16 17:15:02 -359.322412 4.661415 BFGS: 17 17:15:03 -360.113405 4.803059 BFGS: 18 17:15:04 -360.919235 4.932197 BFGS: 19 17:15:05 -361.734913 5.056055 BFGS: 20 17:15:06 -362.557216 5.170864 BFGS: 21 17:15:08 -363.383515 5.274072 BFGS: 22 17:15:10 -364.212296 5.369307 BFGS: 23 17:15:12 -365.040640 5.451649 BFGS: 24 17:15:13 -365.868849 5.525361 BFGS: 25 17:15:14 -366.696953 5.589544 BFGS: 26 17:15:15 -367.526872 5.648269 BFGS: 27 17:15:16 -368.358261 5.743271 BFGS: 28 17:15:17 -369.192867 5.897712 BFGS: 29 17:15:19 -370.030977 6.045412 BFGS: 30 17:15:20 -370.872646 6.240829 BFGS: 31 17:15:21 -371.716641 6.559981 BFGS: 32 17:15:22 -372.562013 6.875690 BFGS: 33 17:15:23 -373.407495 7.186039 BFGS: 34 17:15:25 -374.251488 7.492140 BFGS: 35 17:15:26 -375.092294 7.787481 BFGS: 36 17:15:27 -375.929751 8.070127 BFGS: 37 17:15:28 -376.761374 8.342718 BFGS: 38 17:15:30 -377.587551 8.600113 BFGS: 39 17:15:31 -378.409527 8.845878 BFGS: 40 17:15:32 -379.229395 9.080270 BFGS: 41 17:15:33 -380.049223 9.425235 BFGS: 42 17:15:34 -380.871066 10.057885 BFGS: 43 17:15:35 -381.696700 10.725671 BFGS: 44 17:15:36 -382.525842 11.442301 BFGS: 45 17:15:38 -383.356347 12.209609 BFGS: 46 17:15:39 -384.188357 13.031070 BFGS: 47 17:15:41 -385.020595 13.909282 BFGS: 48 17:15:43 -385.851842 14.846743 BFGS: 49 17:15:44 -386.679742 15.841548 BFGS: 50 17:15:46 -387.501087 16.886729 BFGS: 51 17:15:47 -388.311145 17.966625 BFGS: 52 17:15:49 -389.104466 19.054343 BFGS: 53 17:15:49 -389.875771 20.112506 BFGS: 54 17:15:50 -390.623246 21.105564 BFGS: 55 17:15:52 -391.350048 22.006883 BFGS: 56 17:15:53 -392.065408 22.802927 BFGS: 57 17:15:53 -392.778476 23.515331 BFGS: 58 17:15:54 -393.497539 24.156253 BFGS: 59 17:15:55 -394.224326 24.753689 BFGS: 60 17:15:56 -394.956549 25.314162 BFGS: 61 17:15:57 -395.687459 25.848752 BFGS: 62 17:15:58 -396.418492 26.356489 BFGS: 63 17:15:59 -397.145373 26.822593 BFGS: 64 17:16:00 -397.872889 27.240417 BFGS: 65 17:16:01 -398.594054 27.649191 BFGS: 66 17:16:02 -399.319797 27.981263 BFGS: 67 17:16:03 -400.045385 28.321405 BFGS: 68 17:16:04 -400.774518 28.612049 BFGS: 69 17:16:06 -401.521936 28.910167 BFGS: 70 17:16:07 -402.311695 29.104264 BFGS: 71 17:16:08 -403.193918 29.437854 BFGS: 72 17:16:09 -404.247661 29.209526 BFGS: 73 17:16:11 -405.224677 28.500939 BFGS: 74 17:16:12 -406.750227 28.747516 BFGS: 75 17:16:14 -408.884008 28.818207 BFGS: 76 17:16:15 -411.867022 29.017439 BFGS: 77 17:16:16 -415.603921 28.817672 BFGS: 78 17:16:17 -420.024129 28.842666 BFGS: 79 17:16:18 -425.140843 28.237866 BFGS: 80 17:16:19 -431.024107 28.178145 BFGS: 81 17:16:20 -435.838867 27.789281 BFGS: 82 17:16:21 -440.035930 27.250898 BFGS: 83 17:16:22 -444.208809 26.165413 BFGS: 84 17:16:23 -448.285393 25.621448 BFGS: 85 17:16:24 -452.474329 24.624270 BFGS: 86 17:16:25 -456.630585 23.864564 BFGS: 87 17:16:26 -460.774604 22.972552 BFGS: 88 17:16:28 -464.808763 22.068529 BFGS: 89 17:16:29 -468.709575 21.049782 BFGS: 90 17:16:30 -472.442326 20.465828 BFGS: 91 17:16:32 -476.078302 20.550485 BFGS: 92 17:16:33 -479.618265 20.152768 BFGS: 93 17:16:35 -483.141963 19.567450 BFGS: 94 17:16:36 -486.624995 18.896781 BFGS: 95 17:16:37 -490.122765 18.116687 BFGS: 96 17:16:38 -493.615002 17.547677 BFGS: 97 17:16:39 -497.117656 17.724421 BFGS: 98 17:16:40 -500.627886 19.682974 BFGS: 99 17:16:41 -504.140381 21.865170 BFGS: 100 17:16:41 -507.646129 24.201113 BFGS: 101 17:16:42 -511.122434 26.605353 BFGS: 102 17:16:42 -514.539802 28.921273 BFGS: 103 17:16:42 -517.854751 31.203631 BFGS: 104 17:16:42 -521.040829 32.760577 BFGS: 105 17:16:42 -524.079636 34.678512 BFGS: 106 17:16:42 -526.939936 35.335125 BFGS: 107 17:16:42 -529.652559 36.036955 BFGS: 108 17:16:42 -532.262725 36.092451 BFGS: 109 17:16:43 -534.808141 35.736888 BFGS: 110 17:16:44 -537.328221 35.399341 BFGS: 111 17:16:45 -539.820222 34.501980 BFGS: 112 17:16:47 -542.306266 33.776884 BFGS: 113 17:16:49 -544.747911 32.428343 BFGS: 114 17:16:51 -547.147137 31.385057 BFGS: 115 17:16:52 -549.445601 29.819424 BFGS: 116 17:16:54 -551.639526 30.824104 BFGS: 117 17:16:55 -553.708052 31.131410 BFGS: 118 17:16:57 -555.711356 32.118459 BFGS: 119 17:16:58 -557.659613 32.498495 BFGS: 120 17:16:59 -559.596468 33.048478 BFGS: 121 17:17:01 -561.521287 33.467337 BFGS: 122 17:17:03 -563.443239 33.867552 BFGS: 123 17:17:04 -565.350946 34.159638 BFGS: 124 17:17:06 -567.251294 34.415022 BFGS: 125 17:17:07 -569.119479 34.845874 BFGS: 126 17:17:08 -570.976655 35.222726 BFGS: 127 17:17:09 -572.785008 35.600674 BFGS: 128 17:17:10 -574.584081 35.824332 BFGS: 129 17:17:10 -576.335285 35.957097 BFGS: 130 17:17:11 -578.082228 36.061800 BFGS: 131 17:17:12 -579.794827 35.981916 BFGS: 132 17:17:13 -581.511497 35.987575 BFGS: 133 17:17:13 -583.209892 35.801504 BFGS: 134 17:17:14 -584.911481 35.653180 BFGS: 135 17:17:15 -586.609829 35.415418 BFGS: 136 17:17:16 -588.309707 35.147376 BFGS: 137 17:17:16 -590.009265 34.832621 BFGS: 138 17:17:17 -591.708435 34.466948 BFGS: 139 17:17:18 -593.402505 34.069777 BFGS: 140 17:17:19 -595.087556 33.604487 BFGS: 141 17:17:20 -596.752375 33.143402 BFGS: 142 17:17:20 -598.392427 32.568466 BFGS: 143 17:17:21 -599.981260 32.085519 BFGS: 144 17:17:22 -601.526834 31.394091 BFGS: 145 17:17:23 -602.997070 30.859925 BFGS: 146 17:17:23 -604.411440 30.215155 BFGS: 147 17:17:24 -605.759736 29.586079 BFGS: 148 17:17:25 -607.056878 28.999317 BFGS: 149 17:17:27 -608.309412 28.378443 BFGS: 150 17:17:28 -609.526328 27.844395 BFGS: 151 17:17:29 -610.714071 27.273787 BFGS: 152 17:17:31 -611.878232 26.792460 BFGS: 153 17:17:32 -613.023486 26.280611 BFGS: 154 17:17:34 -614.153829 25.842751 BFGS: 155 17:17:35 -615.271613 25.376525 BFGS: 156 17:17:37 -616.379218 24.972372 BFGS: 157 17:17:38 -617.477408 24.545953 BFGS: 158 17:17:40 -618.567667 24.165757 BFGS: 159 17:17:41 -619.649897 23.769883 BFGS: 160 17:17:42 -620.724376 23.405245 BFGS: 161 17:17:44 -621.790568 23.035352 BFGS: 162 17:17:45 -622.848852 22.687459 BFGS: 163 17:17:46 -623.898349 22.338404 BFGS: 164 17:17:47 -624.939434 22.005587 BFGS: 165 17:17:48 -625.971312 21.674957 BFGS: 166 17:17:48 -626.995271 21.355001 BFGS: 167 17:17:49 -628.011167 21.037693 BFGS: 168 17:17:50 -629.020012 20.731034 BFGS: 169 17:17:51 -630.022758 20.427215 BFGS: 170 17:17:51 -631.020439 20.171280 BFGS: 171 17:17:52 -632.013768 20.014298 BFGS: 172 17:17:53 -633.003944 19.853175 BFGS: 173 17:17:54 -633.991124 19.700013 BFGS: 174 17:17:54 -634.976201 19.546250 BFGS: 175 17:17:55 -635.959433 19.396702 BFGS: 176 17:17:56 -636.941176 19.246042 BFGS: 177 17:17:56 -637.921774 19.099442 BFGS: 178 17:17:57 -638.901652 18.950557 BFGS: 179 17:17:58 -639.880375 18.809084 BFGS: 180 17:17:59 -640.857906 18.665603 BFGS: 181 17:18:01 -641.834300 18.525444 BFGS: 182 17:18:02 -642.809772 18.384065 BFGS: 183 17:18:03 -643.783535 18.250323 BFGS: 184 17:18:03 -644.756069 18.116724 BFGS: 185 17:18:04 -645.726780 17.990585 BFGS: 186 17:18:05 -646.695775 17.867249 BFGS: 187 17:18:07 -647.662659 17.753098 BFGS: 188 17:18:09 -648.628073 17.637337 BFGS: 189 17:18:11 -649.591389 17.533105 BFGS: 190 17:18:13 -650.553704 17.431638 BFGS: 191 17:18:15 -651.514262 17.335549 BFGS: 192 17:18:16 -652.474130 17.242591 BFGS: 193 17:18:18 -653.432835 17.155765 BFGS: 194 17:18:19 -654.391134 17.069846 BFGS: 195 17:18:21 -655.348926 16.988439 BFGS: 196 17:18:22 -656.306989 16.908227 BFGS: 197 17:18:23 -657.264930 16.832892 BFGS: 198 17:18:23 -658.222896 16.757247 BFGS: 199 17:18:24 -659.181122 16.684228 BFGS: 200 17:18:25 -660.138662 16.616882 BFGS: 201 17:18:26 -661.095699 16.548149 BFGS: 202 17:18:27 -662.051854 16.484943 BFGS: 203 17:18:29 -663.007226 16.422894 BFGS: 204 17:18:30 -663.961738 16.367417 BFGS: 205 17:18:32 -664.915138 16.310583 BFGS: 206 17:18:34 -665.867503 16.257878 BFGS: 207 17:18:35 -666.818711 16.207172 BFGS: 208 17:18:36 -667.769080 16.166237 BFGS: 209 17:18:37 -668.717982 16.119517 BFGS: 210 17:18:39 -669.665952 16.075747 BFGS: 211 17:18:41 -670.612920 16.034157 BFGS: 212 17:18:43 -671.559026 15.994493 BFGS: 213 17:18:44 -672.504304 15.957165 BFGS: 214 17:18:47 -673.449048 15.920537 BFGS: 215 17:18:49 -674.393081 15.886793 BFGS: 216 17:18:51 -675.336695 15.853123 BFGS: 217 17:18:53 -676.280215 15.821563 BFGS: 218 17:18:54 -677.223784 15.788278 BFGS: 219 17:18:56 -678.166912 15.759993 BFGS: 220 17:18:57 -679.110738 15.732076 BFGS: 221 17:18:59 -680.054462 15.710313 BFGS: 222 17:19:00 -680.998713 15.684506 BFGS: 223 17:19:02 -681.942912 15.695789 BFGS: 224 17:19:04 -682.887676 15.884830 BFGS: 225 17:19:06 -683.833028 16.070640 BFGS: 226 17:19:07 -684.779500 16.265145 BFGS: 227 17:19:07 -685.726643 16.456209 BFGS: 228 17:19:09 -686.674906 16.655134 BFGS: 229 17:19:11 -687.623579 16.850254 BFGS: 230 17:19:13 -688.573300 17.049599 BFGS: 231 17:19:15 -689.523292 17.249237 BFGS: 232 17:19:16 -690.474566 17.452358 BFGS: 233 17:19:16 -691.426285 17.651514 BFGS: 234 17:19:18 -692.379035 17.854481 BFGS: 235 17:19:19 -693.332085 18.052576 BFGS: 236 17:19:20 -694.286083 18.253168 BFGS: 237 17:19:21 -695.240287 18.447219 BFGS: 238 17:19:22 -696.194438 18.642064 BFGS: 239 17:19:24 -697.148423 18.829598 BFGS: 240 17:19:24 -698.102424 19.018120 BFGS: 241 17:19:26 -699.055693 19.192815 BFGS: 242 17:19:27 -700.008977 19.368632 BFGS: 243 17:19:29 -700.960738 19.535513 BFGS: 244 17:19:31 -701.911724 19.699008 BFGS: 245 17:19:32 -702.860597 19.851066 BFGS: 246 17:19:35 -703.808026 19.998003 BFGS: 247 17:19:37 -704.752518 20.132494 BFGS: 248 17:19:38 -705.694563 20.263947 BFGS: 249 17:19:40 -706.633292 20.380902 BFGS: 250 17:19:41 -707.569473 20.493889 BFGS: 251 17:19:43 -708.501977 20.591477 BFGS: 252 17:19:44 -709.431715 20.687638 BFGS: 253 17:19:46 -710.357297 20.767857 BFGS: 254 17:19:47 -711.280309 20.847780 BFGS: 255 17:19:48 -712.199283 20.909814 BFGS: 256 17:19:49 -713.116050 20.976924 BFGS: 257 17:19:49 -714.029364 21.081221 BFGS: 258 17:19:51 -714.940336 21.233242 BFGS: 259 17:19:53 -715.848503 21.319449 BFGS: 260 17:19:54 -716.755092 21.438567 BFGS: 261 17:19:57 -717.659566 21.498713 BFGS: 262 17:19:58 -718.563296 21.580332 BFGS: 263 17:20:00 -719.465992 21.615746 BFGS: 264 17:20:01 -720.368898 21.658940 BFGS: 265 17:20:01 -721.271361 21.671722 BFGS: 266 17:20:02 -722.174064 21.680691 BFGS: 267 17:20:04 -723.080359 21.665464 BFGS: 268 17:20:04 -723.984380 21.616417 BFGS: 269 17:20:05 -724.880834 21.572708 BFGS: 270 17:20:07 -725.762376 21.529016 BFGS: 271 17:20:09 -726.627338 21.452831 BFGS: 272 17:20:10 -727.473905 21.394774 BFGS: 273 17:20:12 -728.307180 21.295891 BFGS: 274 17:20:13 -729.129221 21.218548 BFGS: 275 17:20:14 -729.945405 21.099787 BFGS: 276 17:20:15 -730.757854 21.002315 BFGS: 277 17:20:16 -731.569828 20.909304 BFGS: 278 17:20:17 -732.382538 20.870153 BFGS: 279 17:20:18 -733.197184 20.807902 BFGS: 280 17:20:19 -734.014489 20.769379 BFGS: 281 17:20:19 -734.834679 20.711797 BFGS: 282 17:20:20 -735.657907 20.673942 BFGS: 283 17:20:21 -736.483917 20.620904 BFGS: 284 17:20:21 -737.312532 20.582356 BFGS: 285 17:20:22 -738.142980 20.536145 BFGS: 286 17:20:22 -738.975118 20.499674 BFGS: 287 17:20:23 -739.808355 20.457557 BFGS: 288 17:20:23 -740.642859 20.422726 BFGS: 289 17:20:24 -741.478362 20.382964 BFGS: 290 17:20:24 -742.315113 20.352937 BFGS: 291 17:20:25 -743.152570 20.316860 BFGS: 292 17:20:25 -743.991025 20.287518 BFGS: 293 17:20:26 -744.830453 20.251655 BFGS: 294 17:20:27 -745.670680 20.225490 BFGS: 295 17:20:28 -746.511842 20.190770 BFGS: 296 17:20:28 -747.354212 20.170456 BFGS: 297 17:20:29 -748.196095 20.134956 BFGS: 298 17:20:30 -749.039315 20.119954 BFGS: 299 17:20:31 -749.883299 20.084969 BFGS: 300 17:20:31 -750.728040 20.076531 BFGS: 301 17:20:32 -751.573202 20.039279 BFGS: 302 17:20:33 -752.419810 20.040312 BFGS: 303 17:20:33 -753.266943 20.002621 BFGS: 304 17:20:34 -754.114994 20.010689 BFGS: 305 17:20:35 -754.963090 19.974006 BFGS: 306 17:20:37 -755.812735 19.986835 BFGS: 307 17:20:39 -756.662157 19.958780 BFGS: 308 17:20:40 -757.513053 19.973735 BFGS: 309 17:20:41 -758.364033 19.955229 BFGS: 310 17:20:42 -759.216449 19.969837 BFGS: 311 17:20:42 -760.068926 19.963621 BFGS: 312 17:20:43 -760.922056 19.978323 BFGS: 313 17:20:44 -761.774907 19.981309 BFGS: 314 17:20:45 -762.629699 20.005074 BFGS: 315 17:20:46 -763.484325 20.020975 BFGS: 316 17:20:48 -764.339662 20.052659 BFGS: 317 17:20:49 -765.195684 20.081809 BFGS: 318 17:20:51 -766.052595 20.121497 BFGS: 319 17:20:52 -766.909223 20.161643 BFGS: 320 17:20:53 -767.766985 20.213653 BFGS: 321 17:20:55 -768.624445 20.264219 BFGS: 322 17:20:56 -769.482430 20.328057 BFGS: 323 17:20:57 -770.340476 20.395455 BFGS: 324 17:20:58 -771.198892 20.474428 BFGS: 325 17:20:59 -772.057119 20.556177 BFGS: 326 17:20:59 -772.915360 20.651350 BFGS: 327 17:20:59 -773.772979 20.750801 BFGS: 328 17:20:59 -774.629744 20.859053 BFGS: 329 17:21:00 -775.485241 20.972277 BFGS: 330 17:21:00 -776.340945 21.095025 BFGS: 331 17:21:00 -777.195687 21.228628 BFGS: 332 17:21:01 -778.050763 21.366401 BFGS: 333 17:21:02 -778.903501 21.515004 BFGS: 334 17:21:03 -779.756448 21.669483 BFGS: 335 17:21:04 -780.607282 21.832758 BFGS: 336 17:21:04 -781.457807 22.007117 BFGS: 337 17:21:05 -782.311188 22.196252 BFGS: 338 17:21:06 -783.168321 22.395177 BFGS: 339 17:21:07 -784.029523 22.602599 BFGS: 340 17:21:09 -784.894434 22.820853 BFGS: 341 17:21:10 -785.763217 23.045157 BFGS: 342 17:21:11 -786.635678 23.280898 BFGS: 343 17:21:13 -787.511867 23.523852 BFGS: 344 17:21:14 -788.390825 23.779391 BFGS: 345 17:21:16 -789.273180 24.040931 BFGS: 346 17:21:18 -790.159255 24.312048 BFGS: 347 17:21:20 -791.049508 24.590273 BFGS: 348 17:21:21 -791.942284 24.872345 BFGS: 349 17:21:22 -792.809939 25.149124 BFGS: 350 17:21:24 -793.653999 25.420881 BFGS: 351 17:21:25 -794.472852 25.679129 BFGS: 352 17:21:26 -795.272260 25.928884 BFGS: 353 17:21:27 -796.050610 26.164609 BFGS: 354 17:21:28 -796.813505 26.395087 BFGS: 355 17:21:30 -797.560694 26.604231 BFGS: 356 17:21:31 -798.297698 26.814412 BFGS: 357 17:21:33 -799.023670 27.005977 BFGS: 358 17:21:34 -799.741247 27.200848 BFGS: 359 17:21:36 -800.451535 27.379571 BFGS: 360 17:21:38 -801.156430 27.560639 BFGS: 361 17:21:39 -801.856288 27.728477 BFGS: 362 17:21:41 -802.551899 27.900352 BFGS: 363 17:21:42 -803.243267 28.059320 BFGS: 364 17:21:43 -803.932758 28.216028 BFGS: 365 17:21:44 -804.620351 28.365495 BFGS: 366 17:21:45 -805.306828 28.511047 BFGS: 367 17:21:45 -805.992233 28.649359 BFGS: 368 17:21:47 -806.676757 28.786197 BFGS: 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17:37:12 -1563.485107 4.361877 BFGS: 1320 17:37:13 -1563.486016 4.345862 BFGS: 1321 17:37:14 -1563.488358 4.318333 BFGS: 1322 17:37:15 -1563.493968 4.275590 BFGS: 1323 17:37:16 -1563.507861 4.206864 BFGS: 1324 17:37:17 -1563.541402 4.102370 BFGS: 1325 17:37:18 -1563.621575 3.935200 BFGS: 1326 17:37:19 -1563.805411 3.977500 BFGS: 1327 17:37:20 -1564.207910 4.344963 BFGS: 1328 17:37:20 -1564.800889 4.316802 BFGS: 1329 17:37:21 -1565.322334 4.071603 BFGS: 1330 17:37:22 -1565.822324 3.824632 BFGS: 1331 17:37:22 -1566.304265 3.575780 BFGS: 1332 17:37:22 -1566.766695 3.342250 BFGS: 1333 17:37:23 -1567.218447 3.150048 BFGS: 1334 17:37:24 -1567.667096 3.015649 BFGS: 1335 17:37:25 -1568.093156 2.628451 BFGS: 1336 17:37:25 -1568.736074 2.604258 BFGS: 1337 17:37:26 -1569.473728 2.742106 BFGS: 1338 17:37:28 -1570.299326 3.013517 BFGS: 1339 17:37:28 -1571.210550 3.249212 BFGS: 1340 17:37:29 -1572.172134 3.360976 BFGS: 1341 17:37:30 -1573.159961 3.221100 BFGS: 1342 17:37:30 -1574.037236 2.942968 BFGS: 1343 17:37:31 -1574.710844 2.636871 BFGS: 1344 17:37:32 -1575.238038 2.638891 BFGS: 1345 17:37:32 -1575.694742 2.714054 BFGS: 1346 17:37:33 -1576.098121 2.803782 BFGS: 1347 17:37:34 -1576.492493 2.871288 BFGS: 1348 17:37:35 -1576.852774 2.971899 BFGS: 1349 17:37:35 -1577.219397 3.056839 BFGS: 1350 17:37:36 -1577.572175 3.248677 BFGS: 1351 17:37:37 -1577.926862 3.524895 BFGS: 1352 17:37:37 -1578.279445 3.790185 BFGS: 1353 17:37:38 -1578.633962 4.071871 BFGS: 1354 17:37:39 -1578.987234 4.390430 BFGS: 1355 17:37:39 -1579.336084 4.687852 BFGS: 1356 17:37:40 -1579.675101 5.048552 BFGS: 1357 17:37:41 -1580.004943 5.344185 BFGS: 1358 17:37:42 -1580.323665 5.739851 BFGS: 1359 17:37:44 -1580.625641 5.979932 BFGS: 1360 17:37:45 -1580.922685 6.332426 BFGS: 1361 17:37:46 -1581.202315 6.474443 BFGS: 1362 17:37:47 -1581.485399 6.732723 BFGS: 1363 17:37:48 -1581.750571 6.821614 BFGS: 1364 17:37:49 -1582.019118 6.987746 BFGS: 1365 17:37:50 -1582.274345 7.054085 BFGS: 1366 17:37:51 -1582.531874 7.138624 BFGS: 1367 17:37:51 -1582.777944 7.178754 BFGS: 1368 17:37:52 -1583.023303 7.203451 BFGS: 1369 17:37:54 -1583.260660 7.218348 BFGS: 1370 17:37:56 -1583.499161 7.181885 BFGS: 1371 17:37:58 -1583.730082 7.171537 BFGS: 1372 17:38:00 -1583.961051 7.087840 BFGS: 1373 17:38:01 -1584.183933 7.054177 BFGS: 1374 17:38:01 -1584.407550 6.918444 BFGS: 1375 17:38:02 -1584.623531 6.879657 BFGS: 1376 17:38:04 -1584.837405 6.706422 BFGS: 1377 17:38:05 -1585.048922 6.669548 BFGS: 1378 17:38:06 -1585.254386 6.454638 BFGS: 1379 17:38:07 -1585.462478 6.411284 BFGS: 1380 17:38:09 -1585.658424 6.239074 BFGS: 1381 17:38:10 -1585.861845 6.099796 BFGS: 1382 17:38:11 -1586.057434 6.022401 BFGS: 1383 17:38:13 -1586.260031 5.841301 BFGS: 1384 17:38:15 -1586.463254 5.809824 BFGS: 1385 17:38:17 -1586.672060 5.734999 BFGS: 1386 17:38:18 -1586.887113 5.678903 BFGS: 1387 17:38:19 -1587.108655 5.644384 BFGS: 1388 17:38:20 -1587.338977 5.580195 BFGS: 1389 17:38:21 -1587.573812 5.522662 BFGS: 1390 17:38:21 -1587.817115 5.444299 BFGS: 1391 17:38:22 -1588.062507 5.537952 BFGS: 1392 17:38:23 -1588.314638 5.657225 BFGS: 1393 17:38:24 -1588.566788 5.759563 BFGS: 1394 17:38:25 -1588.822743 5.878458 BFGS: 1395 17:38:25 -1589.079429 5.983544 BFGS: 1396 17:38:26 -1589.337079 6.093571 BFGS: 1397 17:38:27 -1589.597403 6.198650 BFGS: 1398 17:38:28 -1589.854596 6.291836 BFGS: 1399 17:38:29 -1590.120540 6.401455 BFGS: 1400 17:38:31 -1590.378970 6.467242 BFGS: 1401 17:38:31 -1590.649001 6.570182 BFGS: 1402 17:38:32 -1590.914131 6.627318 BFGS: 1403 17:38:33 -1591.190929 6.903470 BFGS: 1404 17:38:33 -1591.470269 7.260551 BFGS: 1405 17:38:34 -1591.756406 7.562137 BFGS: 1406 17:38:34 -1592.058968 7.887042 BFGS: 1407 17:38:34 -1592.358741 8.174636 BFGS: 1408 17:38:34 -1592.690771 8.437797 BFGS: 1409 17:38:34 -1593.015269 8.718558 BFGS: 1410 17:38:34 -1593.377957 8.908447 BFGS: 1411 17:38:34 -1593.747625 9.159636 BFGS: 1412 17:38:34 -1594.152665 9.283208 BFGS: 1413 17:38:34 -1594.584293 9.487080 BFGS: 1414 17:38:35 -1595.053549 9.529443 BFGS: 1415 17:38:35 -1595.565561 9.658888 BFGS: 1416 17:38:35 -1596.133503 9.604445 BFGS: 1417 17:38:35 -1596.754117 9.571852 BFGS: 1418 17:38:35 -1597.474450 9.338103 BFGS: 1419 17:38:35 -1598.212426 8.981889 BFGS: 1420 17:38:35 -1599.091105 8.372959 BFGS: 1421 17:38:35 -1599.756211 7.606515 BFGS: 1422 17:38:35 -1600.351640 7.159928 BFGS: 1423 17:38:35 -1600.752257 7.327335 BFGS: 1424 17:38:36 -1601.064318 7.378916 BFGS: 1425 17:38:36 -1601.301648 7.390711 BFGS: 1426 17:38:36 -1601.488061 7.266997 BFGS: 1427 17:38:36 -1601.628620 7.242689 BFGS: 1428 17:38:36 -1601.717068 7.018204 BFGS: 1429 17:38:36 -1601.774990 6.873926 BFGS: 1430 17:38:36 -1601.811143 6.716892 BFGS: 1431 17:38:36 -1601.855821 6.584066 BFGS: 1432 17:38:37 -1602.016939 6.301206 BFGS: 1433 17:38:37 -1602.164329 6.202486 BFGS: 1434 17:38:37 -1602.317792 6.079981 BFGS: 1435 17:38:37 -1602.479165 6.400184 BFGS: 1436 17:38:38 -1602.645194 6.711813 BFGS: 1437 17:38:38 -1602.813412 7.003369 BFGS: 1438 17:38:39 -1602.980071 7.282740 BFGS: 1439 17:38:39 -1603.147672 7.523213 BFGS: 1440 17:38:40 -1603.324042 7.725920 BFGS: 1441 17:38:41 -1603.541416 7.817403 BFGS: 1442 17:38:41 -1603.895967 7.709633 BFGS: 1443 17:38:42 -1604.587844 7.008124 BFGS: 1444 17:38:44 -1605.331705 7.183272 BFGS: 1445 17:38:44 -1605.752784 8.602950 BFGS: 1446 17:38:45 -1605.962454 8.031248 BFGS: 1447 17:38:46 -1606.185063 7.531644 BFGS: 1448 17:38:46 -1606.370002 7.671411 BFGS: 1449 17:38:47 -1606.433048 7.317709 BFGS: 1450 17:38:48 -1606.477740 7.415072 BFGS: 1451 17:38:49 -1606.514016 7.641255 BFGS: 1452 17:38:51 -1606.533351 7.495305 BFGS: 1453 17:38:52 -1606.550621 7.570945 BFGS: 1454 17:38:53 -1606.573362 7.378784 BFGS: 1455 17:38:53 -1606.603350 7.391566 BFGS: 1456 17:38:54 -1606.638976 7.170100 BFGS: 1457 17:38:55 -1606.675213 7.317468 BFGS: 1458 17:38:57 -1606.703705 7.248645 BFGS: 1459 17:38:59 -1606.725472 7.419244 BFGS: 1460 17:39:00 -1606.743645 7.420670 BFGS: 1461 17:39:02 -1606.757575 7.393964 BFGS: 1462 17:39:02 -1606.766415 7.269472 BFGS: 1463 17:39:03 -1606.772382 7.164131 BFGS: 1464 17:39:04 -1606.776640 7.061328 BFGS: 1465 17:39:05 -1606.779967 7.016232 BFGS: 1466 17:39:06 -1606.782714 7.003839 BFGS: 1467 17:39:06 -1606.784638 7.024701 BFGS: 1468 17:39:08 -1606.786082 7.061027 BFGS: 1469 17:39:10 -1606.787255 7.081490 BFGS: 1470 17:39:12 -1606.789833 7.094291 BFGS: 1471 17:39:14 -1606.795253 7.097015 BFGS: 1472 17:39:15 -1606.808914 7.053902 BFGS: 1473 17:39:16 -1606.832548 7.273571 BFGS: 1474 17:39:17 -1606.866823 7.605910 BFGS: 1475 17:39:19 -1606.910215 7.910773 BFGS: 1476 17:39:20 -1606.959919 8.204003 BFGS: 1477 17:39:22 -1607.012979 8.475040 BFGS: 1478 17:39:24 -1607.064207 8.725198 BFGS: 1479 17:39:26 -1607.110463 8.950250 BFGS: 1480 17:39:28 -1607.152079 9.158681 BFGS: 1481 17:39:29 -1607.194062 9.350431 BFGS: 1482 17:39:30 -1607.243362 9.548253 BFGS: 1483 17:39:31 -1607.310848 9.761449 BFGS: 1484 17:39:32 -1607.404784 10.019151 BFGS: 1485 17:39:33 -1607.516921 10.311694 BFGS: 1486 17:39:33 -1607.643826 10.618074 BFGS: 1487 17:39:34 -1607.766055 10.878897 BFGS: 1488 17:39:35 -1607.893588 11.105109 BFGS: 1489 17:39:36 -1607.964511 11.293079 BFGS: 1490 17:39:38 -1607.971095 11.299928 BFGS: 1491 17:39:39 -1608.046650 11.374791 BFGS: 1492 17:39:40 -1608.078698 11.352725 BFGS: 1493 17:39:41 -1608.147947 11.338641 BFGS: 1494 17:39:41 -1608.208170 11.331760 BFGS: 1495 17:39:42 -1608.269542 11.348885 BFGS: 1496 17:39:43 -1608.324895 11.284840 BFGS: 1497 17:39:43 -1608.382858 11.245448 BFGS: 1498 17:39:44 -1608.446640 11.107534 BFGS: 1499 17:39:45 -1608.502367 11.003720 BFGS: 1500 17:39:46 -1608.592467 10.775980 BFGS: 1501 17:39:46 -1608.686097 10.519063 BFGS: 1502 17:39:47 -1608.876028 9.963886 BFGS: 1503 17:39:48 -1609.005376 9.548557 BFGS: 1504 17:39:48 -1609.197958 9.736053 BFGS: 1505 17:39:49 -1609.309962 9.135443 BFGS: 1506 17:39:50 -1609.397819 8.846723 BFGS: 1507 17:39:50 -1609.520246 8.554167 BFGS: 1508 17:39:51 -1609.583057 8.416204 BFGS: 1509 17:39:52 -1609.625135 8.451381 BFGS: 1510 17:39:53 -1609.643897 8.545390 BFGS: 1511 17:39:53 -1609.660532 8.582441 BFGS: 1512 17:39:54 -1609.678320 8.579059 BFGS: 1513 17:39:55 -1609.695816 8.506712 BFGS: 1514 17:39:55 -1609.705440 8.447917 BFGS: 1515 17:39:56 -1609.710311 8.406358 BFGS: 1516 17:39:57 -1609.713673 8.460605 BFGS: 1517 17:39:57 -1609.715758 8.415667 BFGS: 1518 17:39:58 -1609.717370 8.469613 BFGS: 1519 17:39:59 -1609.718363 8.489862 BFGS: 1520 17:40:00 -1609.718802 8.502154 BFGS: 1521 17:40:01 -1609.718985 8.506543 BFGS: 1522 17:40:01 -1609.719054 8.505553 BFGS: 1523 17:40:02 -1609.719116 8.502978 BFGS: 1524 17:40:03 -1609.719147 8.501269 BFGS: 1525 17:40:03 -1609.719236 8.495655 BFGS: 1526 17:40:04 -1609.719347 8.492256 BFGS: 1527 17:40:05 -1609.719552 8.486505 BFGS: 1528 17:40:06 -1609.719942 8.482588 BFGS: 1529 17:40:06 -1609.720817 8.474685 BFGS: 1530 17:40:07 -1609.722870 8.465750 BFGS: 1531 17:40:08 -1609.727925 8.445839 BFGS: 1532 17:40:10 -1609.740575 8.411919 BFGS: 1533 17:40:12 -1609.772674 8.342999 BFGS: 1534 17:40:13 -1609.854149 8.199087 BFGS: 1535 17:40:14 -1610.056152 7.887130 BFGS: 1536 17:40:15 -1610.544162 7.268116 BFGS: 1537 17:40:17 -1611.255832 6.576166 BFGS: 1538 17:40:17 -1612.319705 5.735203 BFGS: 1539 17:40:18 -1614.031920 5.379652 BFGS: 1540 17:40:19 -1615.508073 5.383057 BFGS: 1541 17:40:20 -1616.718385 5.682089 BFGS: 1542 17:40:21 -1617.842841 6.089810 BFGS: 1543 17:40:22 -1618.943216 6.582983 BFGS: 1544 17:40:23 -1620.011889 7.084910 BFGS: 1545 17:40:24 -1621.009981 7.527964 BFGS: 1546 17:40:25 -1621.916170 7.839108 BFGS: 1547 17:40:26 -1622.735484 8.029890 BFGS: 1548 17:40:26 -1623.464859 8.018256 BFGS: 1549 17:40:27 -1624.138422 8.022791 BFGS: 1550 17:40:28 -1624.709202 7.698588 BFGS: 1551 17:40:29 -1625.235414 7.400262 BFGS: 1552 17:40:30 -1625.690455 7.585218 BFGS: 1553 17:40:31 -1626.090132 7.773381 BFGS: 1554 17:40:31 -1626.328489 8.460467 BFGS: 1555 17:40:32 -1626.475312 7.422022 BFGS: 1556 17:40:33 -1626.649662 7.410196 BFGS: 1557 17:40:33 -1626.843864 7.102605 BFGS: 1558 17:40:34 -1626.908094 6.922306 BFGS: 1559 17:40:35 -1626.958522 6.938372 BFGS: 1560 17:40:35 -1626.997978 7.017008 BFGS: 1561 17:40:36 -1627.018274 7.052808 BFGS: 1562 17:40:37 -1627.034096 7.281734 BFGS: 1563 17:40:37 -1627.046414 7.327137 BFGS: 1564 17:40:38 -1627.057234 7.306474 BFGS: 1565 17:40:38 -1627.064507 7.318293 BFGS: 1566 17:40:39 -1627.069075 7.154038 BFGS: 1567 17:40:40 -1627.071394 7.136327 BFGS: 1568 17:40:41 -1627.072560 7.071630 BFGS: 1569 17:40:42 -1627.073153 7.037960 BFGS: 1570 17:40:43 -1627.073452 7.026803 BFGS: 1571 17:40:44 -1627.073663 7.007265 BFGS: 1572 17:40:44 -1627.073770 7.007288 BFGS: 1573 17:40:45 -1627.073842 7.004631 BFGS: 1574 17:40:46 -1627.073876 7.006817 BFGS: 1575 17:40:47 -1627.073897 7.008197 BFGS: 1576 17:40:47 -1627.073905 7.009932 BFGS: 1577 17:40:48 -1627.073911 7.011520 BFGS: 1578 17:40:49 -1627.073912 7.012141 BFGS: 1579 17:40:50 -1627.073913 7.012604 BFGS: 1580 17:40:50 -1627.073913 7.012710 BFGS: 1581 17:40:51 -1627.073913 7.012787 BFGS: 1582 17:40:52 -1627.073913 7.012890 BFGS: 1583 17:40:52 -1627.073914 7.013107 BFGS: 1584 17:40:53 -1627.073916 7.013464 BFGS: 1585 17:40:54 -1627.073921 7.014109 BFGS: 1586 17:40:55 -1627.073933 7.015180 BFGS: 1587 17:40:55 -1627.073967 7.016996 BFGS: 1588 17:40:55 -1627.074055 7.019973 BFGS: 1589 17:40:55 -1627.074284 7.024855 BFGS: 1590 17:40:55 -1627.074884 7.032674 BFGS: 1591 17:40:55 -1627.076454 7.044995 BFGS: 1592 17:40:55 -1627.080561 7.063698 BFGS: 1593 17:40:55 -1627.091292 7.090449 BFGS: 1594 17:40:55 -1627.119271 7.123875 BFGS: 1595 17:40:56 -1627.191754 7.153598 BFGS: 1596 17:40:56 -1627.375638 7.134458 BFGS: 1597 17:40:56 -1627.825594 6.913386 BFGS: 1598 17:40:56 -1628.745866 6.957059 BFGS: 1599 17:40:56 -1630.024424 6.394724 BFGS: 1600 17:40:56 -1631.509300 4.765338 BFGS: 1601 17:40:56 -1632.722068 2.666606 BFGS: 1602 17:40:56 -1632.995259 1.445428 BFGS: 1603 17:40:56 -1633.047848 1.454206 BFGS: 1604 17:40:56 -1633.052551 1.506323 BFGS: 1605 17:40:57 -1633.053951 1.516132 BFGS: 1606 17:40:57 -1633.054179 1.532791 BFGS: 1607 17:40:57 -1633.054235 1.529464 BFGS: 1608 17:40:57 -1633.054252 1.530240 BFGS: 1609 17:40:57 -1633.054264 1.531975 BFGS: 1610 17:40:57 -1633.054265 1.531980 BFGS: 1611 17:40:57 -1633.054266 1.532512 BFGS: 1612 17:40:57 -1633.054266 1.532724 BFGS: 1613 17:40:57 -1633.054266 1.533141 BFGS: 1614 17:40:57 -1633.054266 1.533290 BFGS: 1615 17:40:58 -1633.054266 1.533656 BFGS: 1616 17:40:59 -1633.054266 1.533829 BFGS: 1617 17:40:59 -1633.054266 1.534334 BFGS: 1618 17:41:00 -1633.054266 1.534995 BFGS: 1619 17:41:01 -1633.054266 1.536151 BFGS: 1620 17:41:02 -1633.054267 1.537969 BFGS: 1621 17:41:02 -1633.054270 1.540952 BFGS: 1622 17:41:03 -1633.054276 1.545765 BFGS: 1623 17:41:03 -1633.054293 1.553570 BFGS: 1624 17:41:04 -1633.054338 1.566183 BFGS: 1625 17:41:05 -1633.054454 1.586547 BFGS: 1626 17:41:05 -1633.054759 1.619308 BFGS: 1627 17:41:06 -1633.055556 1.671738 BFGS: 1628 17:41:06 -1633.057636 1.757197 BFGS: 1629 17:41:07 -1633.062896 1.876198 BFGS: 1630 17:41:07 -1633.076999 2.072738 BFGS: 1631 17:41:08 -1633.110445 2.309556 BFGS: 1632 17:41:08 -1633.189009 2.513326 BFGS: 1633 17:41:08 -1633.327887 2.380106 BFGS: 1634 17:41:08 -1633.482120 1.621668 BFGS: 1635 17:41:08 -1633.583174 0.745385 BFGS: 1636 17:41:09 -1633.610637 0.522744 BFGS: 1637 17:41:09 -1633.612116 0.516453 BFGS: 1638 17:41:09 -1633.612352 0.493344 BFGS: 1639 17:41:09 -1633.612417 0.492215 BFGS: 1640 17:41:09 -1633.612439 0.490537 BFGS: 1641 17:41:09 -1633.612451 0.489961 BFGS: 1642 17:41:09 -1633.612456 0.489732 BFGS: 1643 17:41:09 -1633.612458 0.489141 BFGS: 1644 17:41:09 -1633.612458 0.489040 BFGS: 1645 17:41:10 -1633.612458 0.488944 BFGS: 1646 17:41:10 -1633.612458 0.488910 BFGS: 1647 17:41:11 -1633.612458 0.488871 BFGS: 1648 17:41:12 -1633.612459 0.488839 BFGS: 1649 17:41:13 -1633.612459 0.488795 BFGS: 1650 17:41:13 -1633.612459 0.488719 BFGS: 1651 17:41:14 -1633.612460 0.488610 BFGS: 1652 17:41:15 -1633.612462 0.488412 BFGS: 1653 17:41:15 -1633.612467 0.488085 BFGS: 1654 17:41:16 -1633.612481 0.487492 BFGS: 1655 17:41:17 -1633.612519 0.486421 BFGS: 1656 17:41:18 -1633.612615 0.496376 BFGS: 1657 17:41:18 -1633.612868 0.517654 BFGS: 1658 17:41:19 -1633.613522 0.549630 BFGS: 1659 17:41:19 -1633.615206 0.595350 BFGS: 1660 17:41:20 -1633.619379 0.647755 BFGS: 1661 17:41:21 -1633.628047 0.671400 BFGS: 1662 17:41:21 -1633.645318 0.588777 BFGS: 1663 17:41:22 -1633.663471 0.344959 BFGS: 1664 17:41:23 -1633.671616 0.121352 BFGS: 1665 17:41:23 -1633.673905 0.039534 BFGS: 1666 17:41:24 -1633.674551 0.026839 BFGS: 1667 17:41:25 -1633.674655 0.012133 BFGS: 1668 17:41:25 -1633.674668 0.004546 BFGS: 1669 17:41:26 -1633.674669 0.000923 BFGS: 1670 17:41:27 -1633.674669 0.000282 BFGS: 1671 17:41:27 -1633.674669 0.000066 BFGS: 1672 17:41:28 -1633.674669 0.000017 BFGS: 1673 17:41:29 -1633.674669 0.000005 BFGS: 1674 17:41:29 -1633.674669 0.000001 BFGS: 1675 17:41:30 -1633.674669 0.000000 BFGS: 1676 17:41:31 -1633.674669 0.000000 BFGS: 1677 17:41:31 -1633.674669 0.000000 BFGS: 1678 17:41:32 -1633.674669 0.000000 Minimization converged after 1678 steps. Maximum force component: 7.896413036059856e-09 eV/Angstrom Maximum stress component: 2.4501790133169885e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [1.00000000e+00 8.71634238e-01 2.50000000e-01] [6.28675832e-15 1.28365762e-01 7.50000000e-01] [2.81933563e-01 6.05729204e-01 8.68975603e-01] [7.18066437e-01 6.05729204e-01 6.31024397e-01] [7.18066437e-01 3.94270796e-01 1.31024397e-01] [2.81933563e-01 3.94270796e-01 3.68975603e-01] [6.67800795e-01 8.86543605e-01 1.40836238e-01] [3.32199205e-01 8.86543605e-01 3.59163762e-01] [3.32199205e-01 1.13456395e-01 8.59163762e-01] [6.67800795e-01 1.13456395e-01 6.40836238e-01] [4.29567683e-02 9.33115192e-01 1.36293374e-01] [9.57043232e-01 9.33115192e-01 3.63706626e-01] [9.57043232e-01 6.68848075e-02 8.63706626e-01] [4.29567683e-02 6.68848075e-02 6.36293374e-01] [6.10728399e-01 5.40534684e-01 9.86868140e-01] [3.89271601e-01 5.40534684e-01 5.13131860e-01] [3.89271601e-01 4.59465316e-01 1.31318599e-02] [6.10728399e-01 4.59465316e-01 4.86868140e-01] [6.46474117e-01 6.37379731e-01 1.19215060e-01] [3.53525883e-01 6.37379731e-01 3.80784940e-01] [3.53525883e-01 3.62620269e-01 8.80784940e-01] [6.46474117e-01 3.62620269e-01 6.19215060e-01] [1.55084186e-01 4.25269547e-01 4.60897744e-02] [8.44915814e-01 4.25269547e-01 4.53910226e-01] [8.44915814e-01 5.74730453e-01 9.53910226e-01] [1.55084186e-01 5.74730453e-01 5.46089774e-01] [8.58127858e-01 8.95895188e-02 1.64936151e-01] [1.41872142e-01 8.95895188e-02 3.35063849e-01] [1.41872142e-01 9.10410481e-01 8.35063849e-01] [8.58127858e-01 9.10410481e-01 6.64936151e-01] [4.82451387e-01 4.96090999e-01 1.70602976e-01] [5.17548613e-01 4.96090999e-01 3.29397024e-01] [5.17548613e-01 5.03909001e-01 8.29397024e-01] [4.82451387e-01 5.03909001e-01 6.70602976e-01] [5.00000000e-01 8.58730346e-01 2.50000000e-01] [5.00000000e-01 1.41269654e-01 7.50000000e-01] [9.32952514e-01 3.96464274e-01 8.34323675e-01] [6.70474860e-02 3.96464274e-01 6.65676325e-01] [6.70474860e-02 6.03535726e-01 1.65676325e-01] [9.32952514e-01 6.03535726e-01 3.34323675e-01] [7.55010582e-01 2.26571740e-01 2.88798425e-01] [2.44989418e-01 2.26571740e-01 2.11201575e-01] [2.44989418e-01 7.73428260e-01 7.11201575e-01] [7.55010582e-01 7.73428260e-01 7.88798425e-01] [6.22386094e-01 1.42645957e-01 4.60689404e-01] [3.77613906e-01 1.42645957e-01 3.93105957e-02] [3.77613906e-01 8.57354043e-01 5.39310596e-01] [6.22386094e-01 8.57354043e-01 9.60689404e-01] [2.27847666e-01 7.45431834e-01 1.00495316e-02] [7.72152334e-01 7.45431834e-01 4.89950468e-01] [7.72152334e-01 2.54568166e-01 9.89950468e-01] [2.27847666e-01 2.54568166e-01 5.10049532e-01]] cellpar = Cell([[4.523489156791258, 6.141166959655054e-17, -0.624130555127354], [-1.451096642294955e-17, 5.111384035081219, -7.565764971435757e-17], [-4.513362573806483, -1.5071050790206596e-16, 8.672657795405875]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.61466272e-27 -1.27323906e-09 1.88462214e-26] [-2.70217388e-27 1.27323906e-09 -1.97849571e-26] [-3.45286698e-09 4.86930480e-09 1.29770676e-09] [ 3.45286698e-09 4.86930480e-09 -1.29770676e-09] [ 3.45286698e-09 -4.86930480e-09 -1.29770676e-09] [-3.45286698e-09 -4.86930480e-09 1.29770676e-09] [ 1.28548190e-09 4.51434744e-09 -1.83016295e-09] [-1.28548190e-09 4.51434744e-09 1.83016295e-09] [-1.28548190e-09 -4.51434744e-09 1.83016295e-09] [ 1.28548190e-09 -4.51434744e-09 -1.83016295e-09] [-4.26388669e-10 -2.37458578e-09 4.35210796e-10] [ 4.26388669e-10 -2.37458578e-09 -4.35210796e-10] [ 4.26388669e-10 2.37458578e-09 -4.35210796e-10] [-4.26388669e-10 2.37458578e-09 4.35210796e-10] [ 2.43049552e-09 -1.68676717e-09 2.87805735e-09] [-2.43049552e-09 -1.68676717e-09 -2.87805735e-09] [-2.43049552e-09 1.68676717e-09 -2.87805735e-09] [ 2.43049552e-09 1.68676717e-09 2.87805735e-09] [ 3.44388517e-09 6.25073259e-09 -3.88198407e-09] [-3.44388517e-09 6.25073259e-09 3.88198407e-09] [-3.44388517e-09 -6.25073259e-09 3.88198407e-09] [ 3.44388517e-09 -6.25073259e-09 -3.88198407e-09] [ 1.97526846e-09 -2.20219233e-09 7.89641304e-09] [-1.97526846e-09 -2.20219233e-09 -7.89641304e-09] [-1.97526846e-09 2.20219233e-09 -7.89641304e-09] [ 1.97526846e-09 2.20219233e-09 7.89641304e-09] [ 1.46833751e-11 -5.50439631e-09 -2.27763528e-09] [-1.46833751e-11 -5.50439631e-09 2.27763528e-09] [-1.46833751e-11 5.50439631e-09 2.27763528e-09] [ 1.46833751e-11 5.50439631e-09 -2.27763528e-09] [-4.04807101e-09 -3.27984537e-09 -3.74875443e-09] [ 4.04807101e-09 -3.27984537e-09 3.74875443e-09] [ 4.04807101e-09 3.27984537e-09 3.74875443e-09] [-4.04807101e-09 3.27984537e-09 -3.74875443e-09] [-9.01458427e-27 3.17594984e-09 -4.70131736e-26] [ 9.01636448e-27 -3.17594984e-09 4.70097529e-26] [ 2.55058754e-09 -6.20553238e-09 7.64147059e-09] [-2.55058754e-09 -6.20553238e-09 -7.64147059e-09] [-2.55058754e-09 6.20553238e-09 -7.64147059e-09] [ 2.55058754e-09 6.20553238e-09 7.64147059e-09] [-2.47194460e-09 -8.45475582e-10 1.68574601e-09] [ 2.47194460e-09 -8.45475582e-10 -1.68574601e-09] [ 2.47194460e-09 8.45475582e-10 -1.68574601e-09] [-2.47194460e-09 8.45475582e-10 1.68574601e-09] [-6.03293946e-09 -6.25525482e-09 -5.21826939e-09] [ 6.03293946e-09 -6.25525482e-09 5.21826939e-09] [ 6.03293946e-09 6.25525482e-09 5.21826939e-09] [-6.03293946e-09 6.25525482e-09 -5.21826939e-09] [-4.47287390e-09 -5.08269658e-09 -1.09968560e-09] [ 4.47287390e-09 -5.08269658e-09 1.09968560e-09] [ 4.47287390e-09 5.08269658e-09 1.09968560e-09] [-4.47287390e-09 5.08269658e-09 -1.09968560e-09]] stress = [ 2.45017901e-10 1.03697996e-10 1.76975062e-10 -1.71740536e-28 8.68944673e-11 2.54892468e-28] energy per atom = -30.253234619964548 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0