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 11:54:46 -221.699365 23.740562 BFGS: 1 11:54:47 -245.255276 21.153962 BFGS: 2 11:54:48 -267.268715 18.641489 BFGS: 3 11:54:49 -286.271722 17.451071 BFGS: 4 11:54:50 -303.801826 15.988524 BFGS: 5 11:54:51 -317.731724 12.679505 BFGS: 6 11:54:52 -328.970976 11.607920 BFGS: 7 11:54:52 -337.792574 8.925216 BFGS: 8 11:54:53 -344.512452 7.471061 BFGS: 9 11:54:55 -349.551583 5.231858 BFGS: 10 11:54:55 -352.800632 4.883025 BFGS: 11 11:54:56 -355.278064 2.839869 BFGS: 12 11:54:57 -356.343135 3.620119 BFGS: 13 11:54:58 -357.107168 4.043737 BFGS: 14 11:54:59 -357.821021 4.323114 BFGS: 15 11:55:00 -358.555700 4.508704 BFGS: 16 11:55:01 -359.322412 4.661415 BFGS: 17 11:55:03 -360.113405 4.803059 BFGS: 18 11:55:04 -360.919235 4.932197 BFGS: 19 11:55:05 -361.734913 5.056055 BFGS: 20 11:55:06 -362.557216 5.170864 BFGS: 21 11:55:07 -363.383515 5.274072 BFGS: 22 11:55:08 -364.212296 5.369307 BFGS: 23 11:55:09 -365.040640 5.451649 BFGS: 24 11:55:10 -365.868849 5.525361 BFGS: 25 11:55:11 -366.696953 5.589544 BFGS: 26 11:55:12 -367.526872 5.648269 BFGS: 27 11:55:13 -368.358261 5.743271 BFGS: 28 11:55:14 -369.192867 5.897712 BFGS: 29 11:55:15 -370.030977 6.045412 BFGS: 30 11:55:16 -370.872646 6.240829 BFGS: 31 11:55:17 -371.716641 6.559981 BFGS: 32 11:55:18 -372.562013 6.875690 BFGS: 33 11:55:19 -373.407495 7.186039 BFGS: 34 11:55:20 -374.251488 7.492140 BFGS: 35 11:55:21 -375.092294 7.787481 BFGS: 36 11:55:22 -375.929751 8.070127 BFGS: 37 11:55:23 -376.761374 8.342718 BFGS: 38 11:55:24 -377.587551 8.600113 BFGS: 39 11:55:25 -378.409527 8.845878 BFGS: 40 11:55:26 -379.229395 9.080270 BFGS: 41 11:55:27 -380.049223 9.425235 BFGS: 42 11:55:29 -380.871066 10.057885 BFGS: 43 11:55:30 -381.696700 10.725671 BFGS: 44 11:55:31 -382.525842 11.442301 BFGS: 45 11:55:32 -383.356347 12.209609 BFGS: 46 11:55:33 -384.188357 13.031070 BFGS: 47 11:55:34 -385.020595 13.909282 BFGS: 48 11:55:35 -385.851842 14.846743 BFGS: 49 11:55:36 -386.679742 15.841548 BFGS: 50 11:55:37 -387.501087 16.886729 BFGS: 51 11:55:38 -388.311145 17.966625 BFGS: 52 11:55:40 -389.104466 19.054343 BFGS: 53 11:55:41 -389.875771 20.112506 BFGS: 54 11:55:42 -390.623246 21.105564 BFGS: 55 11:55:43 -391.350048 22.006883 BFGS: 56 11:55:44 -392.065408 22.802927 BFGS: 57 11:55:45 -392.778476 23.515331 BFGS: 58 11:55:46 -393.497539 24.156253 BFGS: 59 11:55:47 -394.224326 24.753689 BFGS: 60 11:55:48 -394.956549 25.314162 BFGS: 61 11:55:49 -395.687459 25.848752 BFGS: 62 11:55:50 -396.418492 26.356489 BFGS: 63 11:55:52 -397.145373 26.822593 BFGS: 64 11:55:53 -397.872889 27.240417 BFGS: 65 11:55:54 -398.594054 27.649191 BFGS: 66 11:55:55 -399.319797 27.981263 BFGS: 67 11:55:56 -400.045385 28.321405 BFGS: 68 11:55:57 -400.774518 28.612049 BFGS: 69 11:55:58 -401.521936 28.910167 BFGS: 70 11:55:59 -402.311695 29.104264 BFGS: 71 11:56:00 -403.193918 29.437854 BFGS: 72 11:56:02 -404.247661 29.209526 BFGS: 73 11:56:03 -405.224677 28.500939 BFGS: 74 11:56:04 -406.750227 28.747516 BFGS: 75 11:56:05 -408.884008 28.818207 BFGS: 76 11:56:06 -411.867022 29.017439 BFGS: 77 11:56:07 -415.603921 28.817672 BFGS: 78 11:56:08 -420.024129 28.842666 BFGS: 79 11:56:09 -425.140843 28.237866 BFGS: 80 11:56:11 -431.024107 28.178145 BFGS: 81 11:56:12 -435.838867 27.789281 BFGS: 82 11:56:13 -440.035930 27.250898 BFGS: 83 11:56:14 -444.208809 26.165413 BFGS: 84 11:56:15 -448.285393 25.621448 BFGS: 85 11:56:16 -452.474329 24.624270 BFGS: 86 11:56:17 -456.630585 23.864564 BFGS: 87 11:56:18 -460.774604 22.972552 BFGS: 88 11:56:20 -464.808763 22.068529 BFGS: 89 11:56:21 -468.709575 21.049782 BFGS: 90 11:56:22 -472.442326 20.465828 BFGS: 91 11:56:23 -476.078302 20.550485 BFGS: 92 11:56:25 -479.618265 20.152768 BFGS: 93 11:56:26 -483.141963 19.567450 BFGS: 94 11:56:27 -486.624995 18.896781 BFGS: 95 11:56:28 -490.122765 18.116687 BFGS: 96 11:56:29 -493.615002 17.547677 BFGS: 97 11:56:31 -497.117656 17.724421 BFGS: 98 11:56:32 -500.627886 19.682974 BFGS: 99 11:56:33 -504.140381 21.865170 BFGS: 100 11:56:34 -507.646129 24.201113 BFGS: 101 11:56:35 -511.122434 26.605353 BFGS: 102 11:56:36 -514.539802 28.921273 BFGS: 103 11:56:38 -517.854751 31.203631 BFGS: 104 11:56:39 -521.040829 32.760577 BFGS: 105 11:56:40 -524.079636 34.678512 BFGS: 106 11:56:41 -526.939936 35.335125 BFGS: 107 11:56:42 -529.652559 36.036955 BFGS: 108 11:56:43 -532.262725 36.092451 BFGS: 109 11:56:45 -534.808141 35.736888 BFGS: 110 11:56:46 -537.328221 35.399341 BFGS: 111 11:56:47 -539.820222 34.501980 BFGS: 112 11:56:49 -542.306266 33.776884 BFGS: 113 11:56:50 -544.747911 32.428343 BFGS: 114 11:56:51 -547.147137 31.385057 BFGS: 115 11:56:52 -549.445601 29.819424 BFGS: 116 11:56:54 -551.639526 30.824103 BFGS: 117 11:56:55 -553.708053 31.131410 BFGS: 118 11:56:56 -555.711356 32.118459 BFGS: 119 11:56:57 -557.659613 32.498495 BFGS: 120 11:56:59 -559.596468 33.048478 BFGS: 121 11:57:00 -561.521287 33.467337 BFGS: 122 11:57:01 -563.443239 33.867552 BFGS: 123 11:57:02 -565.350946 34.159638 BFGS: 124 11:57:04 -567.251294 34.415022 BFGS: 125 11:57:05 -569.119479 34.845874 BFGS: 126 11:57:06 -570.976655 35.222726 BFGS: 127 11:57:07 -572.785008 35.600674 BFGS: 128 11:57:09 -574.584081 35.824332 BFGS: 129 11:57:11 -576.335285 35.957097 BFGS: 130 11:57:12 -578.082228 36.061800 BFGS: 131 11:57:13 -579.794827 35.981916 BFGS: 132 11:57:15 -581.511497 35.987575 BFGS: 133 11:57:17 -583.209892 35.801504 BFGS: 134 11:57:18 -584.911481 35.653180 BFGS: 135 11:57:19 -586.609829 35.415418 BFGS: 136 11:57:21 -588.309707 35.147375 BFGS: 137 11:57:22 -590.009266 34.832621 BFGS: 138 11:57:23 -591.708435 34.466948 BFGS: 139 11:57:25 -593.402505 34.069777 BFGS: 140 11:57:26 -595.087557 33.604487 BFGS: 141 11:57:27 -596.752375 33.143402 BFGS: 142 11:57:28 -598.392427 32.568466 BFGS: 143 11:57:29 -599.981260 32.085519 BFGS: 144 11:57:30 -601.526834 31.394091 BFGS: 145 11:57:31 -602.997070 30.859925 BFGS: 146 11:57:33 -604.411440 30.215155 BFGS: 147 11:57:34 -605.759737 29.586079 BFGS: 148 11:57:35 -607.056878 28.999317 BFGS: 149 11:57:37 -608.309412 28.378443 BFGS: 150 11:57:39 -609.526328 27.844395 BFGS: 151 11:57:40 -610.714071 27.273787 BFGS: 152 11:57:42 -611.878232 26.792460 BFGS: 153 11:57:43 -613.023486 26.280611 BFGS: 154 11:57:45 -614.153829 25.842751 BFGS: 155 11:57:46 -615.271613 25.376525 BFGS: 156 11:57:47 -616.379218 24.972372 BFGS: 157 11:57:48 -617.477408 24.545953 BFGS: 158 11:57:50 -618.567667 24.165757 BFGS: 159 11:57:51 -619.649897 23.769883 BFGS: 160 11:57:52 -620.724376 23.405245 BFGS: 161 11:57:53 -621.790568 23.035352 BFGS: 162 11:57:54 -622.848852 22.687459 BFGS: 163 11:57:55 -623.898349 22.338404 BFGS: 164 11:57:56 -624.939434 22.005587 BFGS: 165 11:57:58 -625.971312 21.674957 BFGS: 166 11:57:59 -626.995271 21.355001 BFGS: 167 11:58:00 -628.011167 21.037693 BFGS: 168 11:58:02 -629.020012 20.731034 BFGS: 169 11:58:03 -630.022758 20.427215 BFGS: 170 11:58:04 -631.020440 20.171280 BFGS: 171 11:58:06 -632.013769 20.014298 BFGS: 172 11:58:07 -633.003944 19.853175 BFGS: 173 11:58:08 -633.991124 19.700013 BFGS: 174 11:58:10 -634.976201 19.546250 BFGS: 175 11:58:11 -635.959434 19.396702 BFGS: 176 11:58:12 -636.941176 19.246042 BFGS: 177 11:58:14 -637.921774 19.099442 BFGS: 178 11:58:15 -638.901653 18.950557 BFGS: 179 11:58:16 -639.880375 18.809084 BFGS: 180 11:58:18 -640.857906 18.665603 BFGS: 181 11:58:19 -641.834300 18.525444 BFGS: 182 11:58:21 -642.809772 18.384065 BFGS: 183 11:58:22 -643.783535 18.250323 BFGS: 184 11:58:23 -644.756069 18.116724 BFGS: 185 11:58:25 -645.726780 17.990585 BFGS: 186 11:58:26 -646.695775 17.867249 BFGS: 187 11:58:27 -647.662659 17.753098 BFGS: 188 11:58:28 -648.628073 17.637337 BFGS: 189 11:58:30 -649.591389 17.533105 BFGS: 190 11:58:31 -650.553704 17.431638 BFGS: 191 11:58:33 -651.514262 17.335549 BFGS: 192 11:58:34 -652.474130 17.242591 BFGS: 193 11:58:35 -653.432835 17.155765 BFGS: 194 11:58:37 -654.391134 17.069845 BFGS: 195 11:58:38 -655.348926 16.988439 BFGS: 196 11:58:39 -656.306989 16.908227 BFGS: 197 11:58:42 -657.264930 16.832892 BFGS: 198 11:58:43 -658.222896 16.757247 BFGS: 199 11:58:44 -659.181122 16.684228 BFGS: 200 11:58:46 -660.138662 16.616882 BFGS: 201 11:58:47 -661.095699 16.548148 BFGS: 202 11:58:48 -662.051854 16.484943 BFGS: 203 11:58:50 -663.007226 16.422894 BFGS: 204 11:58:51 -663.961738 16.367417 BFGS: 205 11:58:52 -664.915138 16.310583 BFGS: 206 11:58:53 -665.867503 16.257877 BFGS: 207 11:58:55 -666.818711 16.207172 BFGS: 208 11:58:56 -667.769080 16.166237 BFGS: 209 11:58:57 -668.717982 16.119517 BFGS: 210 11:58:59 -669.665952 16.075747 BFGS: 211 11:59:01 -670.612921 16.034157 BFGS: 212 11:59:02 -671.559026 15.994493 BFGS: 213 11:59:04 -672.504304 15.957165 BFGS: 214 11:59:05 -673.449048 15.920537 BFGS: 215 11:59:06 -674.393081 15.886793 BFGS: 216 11:59:08 -675.336695 15.853123 BFGS: 217 11:59:09 -676.280215 15.821563 BFGS: 218 11:59:11 -677.223784 15.788278 BFGS: 219 11:59:12 -678.166912 15.759993 BFGS: 220 11:59:14 -679.110738 15.732076 BFGS: 221 11:59:15 -680.054462 15.710313 BFGS: 222 11:59:17 -680.998713 15.684506 BFGS: 223 11:59:18 -681.942912 15.695789 BFGS: 224 11:59:20 -682.887676 15.884830 BFGS: 225 11:59:21 -683.833029 16.070640 BFGS: 226 11:59:23 -684.779501 16.265145 BFGS: 227 11:59:24 -685.726643 16.456209 BFGS: 228 11:59:26 -686.674906 16.655134 BFGS: 229 11:59:27 -687.623580 16.850254 BFGS: 230 11:59:28 -688.573300 17.049599 BFGS: 231 11:59:30 -689.523292 17.249237 BFGS: 232 11:59:31 -690.474567 17.452358 BFGS: 233 11:59:33 -691.426285 17.651514 BFGS: 234 11:59:34 -692.379035 17.854481 BFGS: 235 11:59:36 -693.332085 18.052577 BFGS: 236 11:59:37 -694.286083 18.253169 BFGS: 237 11:59:38 -695.240288 18.447220 BFGS: 238 11:59:40 -696.194438 18.642064 BFGS: 239 11:59:42 -697.148423 18.829599 BFGS: 240 11:59:43 -698.102424 19.018121 BFGS: 241 11:59:45 -699.055693 19.192815 BFGS: 242 11:59:47 -700.008977 19.368632 BFGS: 243 11:59:48 -700.960738 19.535514 BFGS: 244 11:59:50 -701.911724 19.699008 BFGS: 245 11:59:51 -702.860597 19.851066 BFGS: 246 11:59:53 -703.808026 19.998004 BFGS: 247 11:59:54 -704.752518 20.132495 BFGS: 248 11:59:56 -705.694564 20.263947 BFGS: 249 11:59:57 -706.633292 20.380902 BFGS: 250 11:59:59 -707.569473 20.493890 BFGS: 251 12:00:00 -708.501977 20.591478 BFGS: 252 12:00:02 -709.431716 20.687638 BFGS: 253 12:00:03 -710.357297 20.767857 BFGS: 254 12:00:05 -711.280310 20.847780 BFGS: 255 12:00:06 -712.199283 20.909815 BFGS: 256 12:00:08 -713.116051 20.976925 BFGS: 257 12:00:10 -714.029365 21.081221 BFGS: 258 12:00:11 -714.940336 21.233242 BFGS: 259 12:00:13 -715.848503 21.319449 BFGS: 260 12:00:14 -716.755092 21.438567 BFGS: 261 12:00:16 -717.659566 21.498713 BFGS: 262 12:00:17 -718.563297 21.580332 BFGS: 263 12:00:19 -719.465992 21.615746 BFGS: 264 12:00:20 -720.368899 21.658940 BFGS: 265 12:00:22 -721.271362 21.671722 BFGS: 266 12:00:23 -722.174065 21.680691 BFGS: 267 12:00:24 -723.080360 21.665464 BFGS: 268 12:00:25 -723.984380 21.616418 BFGS: 269 12:00:27 -724.880834 21.572708 BFGS: 270 12:00:28 -725.762376 21.529017 BFGS: 271 12:00:30 -726.627339 21.452832 BFGS: 272 12:00:31 -727.473906 21.394775 BFGS: 273 12:00:32 -728.307181 21.295892 BFGS: 274 12:00:34 -729.129223 21.218549 BFGS: 275 12:00:36 -729.945407 21.099788 BFGS: 276 12:00:38 -730.757855 21.002316 BFGS: 277 12:00:39 -731.569830 20.909305 BFGS: 278 12:00:41 -732.382540 20.870154 BFGS: 279 12:00:43 -733.197186 20.807903 BFGS: 280 12:00:44 -734.014491 20.769380 BFGS: 281 12:00:45 -734.834681 20.711798 BFGS: 282 12:00:47 -735.657909 20.673943 BFGS: 283 12:00:48 -736.483919 20.620905 BFGS: 284 12:00:50 -737.312534 20.582357 BFGS: 285 12:00:51 -738.142982 20.536146 BFGS: 286 12:00:52 -738.975120 20.499675 BFGS: 287 12:00:54 -739.808357 20.457558 BFGS: 288 12:00:55 -740.642861 20.422727 BFGS: 289 12:00:57 -741.478364 20.382965 BFGS: 290 12:00:58 -742.315115 20.352938 BFGS: 291 12:01:00 -743.152572 20.316860 BFGS: 292 12:01:01 -743.991027 20.287519 BFGS: 293 12:01:03 -744.830455 20.251656 BFGS: 294 12:01:04 -745.670683 20.225491 BFGS: 295 12:01:06 -746.511845 20.190771 BFGS: 296 12:01:07 -747.354214 20.170457 BFGS: 297 12:01:09 -748.196098 20.134957 BFGS: 298 12:01:11 -749.039318 20.119954 BFGS: 299 12:01:13 -749.883302 20.084969 BFGS: 300 12:01:15 -750.728043 20.076531 BFGS: 301 12:01:16 -751.573205 20.039280 BFGS: 302 12:01:17 -752.419813 20.040313 BFGS: 303 12:01:19 -753.266946 20.002622 BFGS: 304 12:01:21 -754.114998 20.010690 BFGS: 305 12:01:23 -754.963094 19.974007 BFGS: 306 12:01:24 -755.812738 19.986835 BFGS: 307 12:01:26 -756.662160 19.958781 BFGS: 308 12:01:28 -757.513056 19.973735 BFGS: 309 12:01:29 -758.364037 19.955230 BFGS: 310 12:01:30 -759.216452 19.969837 BFGS: 311 12:01:32 -760.068930 19.963621 BFGS: 312 12:01:33 -760.922060 19.978324 BFGS: 313 12:01:35 -761.774911 19.981310 BFGS: 314 12:01:37 -762.629703 20.005075 BFGS: 315 12:01:38 -763.484329 20.020976 BFGS: 316 12:01:40 -764.339667 20.052660 BFGS: 317 12:01:42 -765.195688 20.081810 BFGS: 318 12:01:44 -766.052599 20.121498 BFGS: 319 12:01:45 -766.909227 20.161644 BFGS: 320 12:01:47 -767.766989 20.213654 BFGS: 321 12:01:49 -768.624449 20.264220 BFGS: 322 12:01:51 -769.482435 20.328059 BFGS: 323 12:01:52 -770.340481 20.395456 BFGS: 324 12:01:54 -771.198897 20.474429 BFGS: 325 12:01:55 -772.057124 20.556179 BFGS: 326 12:01:57 -772.915365 20.651352 BFGS: 327 12:01:58 -773.772984 20.750802 BFGS: 328 12:02:00 -774.629750 20.859055 BFGS: 329 12:02:01 -775.485246 20.972279 BFGS: 330 12:02:03 -776.340951 21.095027 BFGS: 331 12:02:04 -777.195693 21.228630 BFGS: 332 12:02:06 -778.050769 21.366403 BFGS: 333 12:02:08 -778.903507 21.515006 BFGS: 334 12:02:09 -779.756454 21.669485 BFGS: 335 12:02:11 -780.607288 21.832761 BFGS: 336 12:02:12 -781.457813 22.007120 BFGS: 337 12:02:14 -782.311195 22.196255 BFGS: 338 12:02:16 -783.168328 22.395180 BFGS: 339 12:02:17 -784.029530 22.602602 BFGS: 340 12:02:19 -784.894441 22.820856 BFGS: 341 12:02:20 -785.763224 23.045160 BFGS: 342 12:02:22 -786.635685 23.280902 BFGS: 343 12:02:24 -787.511875 23.523856 BFGS: 344 12:02:26 -788.390834 23.779395 BFGS: 345 12:02:28 -789.273189 24.040935 BFGS: 346 12:02:30 -790.159265 24.312052 BFGS: 347 12:02:31 -791.049519 24.590278 BFGS: 348 12:02:33 -791.942293 24.872350 BFGS: 349 12:02:34 -792.809947 25.149128 BFGS: 350 12:02:37 -793.654005 25.420884 BFGS: 351 12:02:39 -794.472857 25.679132 BFGS: 352 12:02:41 -795.272263 25.928886 BFGS: 353 12:02:44 -796.050611 26.164609 BFGS: 354 12:02:45 -796.813506 26.395087 BFGS: 355 12:02:47 -797.560693 26.604230 BFGS: 356 12:02:50 -798.297696 26.814410 BFGS: 357 12:02:51 -799.023667 27.005974 BFGS: 358 12:02:53 -799.741243 27.200845 BFGS: 359 12:02:54 -800.451531 27.379568 BFGS: 360 12:02:56 -801.156425 27.560636 BFGS: 361 12:02:58 -801.856283 27.728473 BFGS: 362 12:03:00 -802.551893 27.900347 BFGS: 363 12:03:02 -803.243261 28.059316 BFGS: 364 12:03:04 -803.932752 28.216024 BFGS: 365 12:03:05 -804.620345 28.365491 BFGS: 366 12:03:07 -805.306822 28.511043 BFGS: 367 12:03:09 -805.992227 28.649355 BFGS: 368 12:03:11 -806.676750 28.786193 BFGS: 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BFGS: 705 12:19:05 -1384.835528 30.777319 BFGS: 706 12:19:08 -1386.641101 30.848022 BFGS: 707 12:19:12 -1388.530129 31.082275 BFGS: 708 12:19:15 -1390.423688 31.080162 BFGS: 709 12:19:18 -1392.364035 31.173659 BFGS: 710 12:19:22 -1394.335677 31.080409 BFGS: 711 12:19:25 -1396.350785 31.043202 BFGS: 712 12:19:30 -1398.410183 30.830514 BFGS: 713 12:19:34 -1400.504378 30.676582 BFGS: 714 12:19:38 -1402.663789 30.340054 BFGS: 715 12:19:42 -1404.845814 30.064134 BFGS: 716 12:19:46 -1407.112542 29.602128 BFGS: 717 12:19:50 -1409.383252 29.227312 BFGS: 718 12:19:53 -1411.765399 28.631358 BFGS: 719 12:19:57 -1414.131951 28.171798 BFGS: 720 12:20:01 -1416.625749 27.478497 BFGS: 721 12:20:06 -1419.081216 26.964559 BFGS: 722 12:20:10 -1421.685017 26.215638 BFGS: 723 12:20:13 -1424.208341 25.680799 BFGS: 724 12:20:17 -1426.911385 24.967246 BFGS: 725 12:20:22 -1429.484478 24.471777 BFGS: 726 12:20:26 -1432.220412 23.863835 BFGS: 727 12:20:29 -1434.810109 23.464019 BFGS: 728 12:20:32 -1437.437687 23.077824 BFGS: 729 12:20:36 -1439.737509 22.843166 BFGS: 730 12:20:39 -1441.834978 22.703922 BFGS: 731 12:20:43 -1443.704120 22.604507 BFGS: 732 12:20:48 -1445.498750 22.587760 BFGS: 733 12:20:52 -1447.120567 22.594195 BFGS: 734 12:20:56 -1448.677835 23.093586 BFGS: 735 12:20:59 -1450.102261 23.462593 BFGS: 736 12:21:03 -1451.461806 23.773878 BFGS: 737 12:21:07 -1452.724829 23.938239 BFGS: 738 12:21:10 -1453.927742 24.024153 BFGS: 739 12:21:15 -1455.056392 23.994088 BFGS: 740 12:21:19 -1456.137565 23.881927 BFGS: 741 12:21:23 -1457.162787 23.677168 BFGS: 742 12:21:27 -1458.149567 23.395578 BFGS: 743 12:21:31 -1459.093303 23.045966 BFGS: 744 12:21:35 -1460.007573 22.772629 BFGS: 745 12:21:39 -1460.889072 22.681382 BFGS: 746 12:21:43 -1461.745799 22.574643 BFGS: 747 12:21:46 -1462.574647 22.456088 BFGS: 748 12:21:50 -1463.384942 22.330736 BFGS: 749 12:21:54 -1464.169610 22.195268 BFGS: 750 12:21:58 -1464.938371 22.057331 BFGS: 751 12:22:02 -1465.686562 21.917258 BFGS: 752 12:22:06 -1466.417313 21.775800 BFGS: 753 12:22:10 -1467.131996 21.634008 BFGS: 754 12:22:14 -1467.833922 21.497805 BFGS: 755 12:22:18 -1468.523105 21.364813 BFGS: 756 12:22:22 -1469.203586 21.237325 BFGS: 757 12:22:26 -1469.870722 21.112296 BFGS: 758 12:22:30 -1470.532807 20.996271 BFGS: 759 12:22:33 -1471.188180 20.887677 BFGS: 760 12:22:36 -1471.840196 20.781526 BFGS: 761 12:22:40 -1472.488901 20.687512 BFGS: 762 12:22:45 -1473.138115 20.604351 BFGS: 763 12:22:49 -1473.788210 20.534804 BFGS: 764 12:22:52 -1474.442351 20.482555 BFGS: 765 12:22:56 -1475.106110 20.453005 BFGS: 766 12:23:00 -1475.782228 20.454030 BFGS: 767 12:23:04 -1476.472723 20.472309 BFGS: 768 12:23:07 -1477.175905 20.525875 BFGS: 769 12:23:11 -1477.889232 20.603661 BFGS: 770 12:23:14 -1478.608734 20.714205 BFGS: 771 12:23:18 -1479.331730 20.845983 BFGS: 772 12:23:22 -1480.053823 20.991967 BFGS: 773 12:23:25 -1480.773851 21.126974 BFGS: 774 12:23:29 -1481.490173 21.232335 BFGS: 775 12:23:33 -1482.206506 21.280079 BFGS: 776 12:23:37 -1482.880647 21.262153 BFGS: 777 12:23:42 -1483.519311 21.183224 BFGS: 778 12:23:46 -1484.131518 21.056242 BFGS: 779 12:23:50 -1484.719387 20.896033 BFGS: 780 12:23:55 -1485.286418 20.704798 BFGS: 781 12:23:59 -1485.833075 20.496815 BFGS: 782 12:24:03 -1486.362519 20.280885 BFGS: 783 12:24:06 -1486.875413 20.062482 BFGS: 784 12:24:10 -1487.374806 19.852884 BFGS: 785 12:24:13 -1487.862805 19.650169 BFGS: 786 12:24:18 -1488.341382 19.462843 BFGS: 787 12:24:22 -1488.814690 19.286053 BFGS: 788 12:24:25 -1489.283421 19.127009 BFGS: 789 12:24:30 -1489.752188 18.984607 BFGS: 790 12:24:35 -1490.221434 18.853977 BFGS: 791 12:24:40 -1490.695641 18.738000 BFGS: 792 12:24:43 -1491.175620 18.635393 BFGS: 793 12:24:47 -1491.666164 18.542171 BFGS: 794 12:24:50 -1492.167569 18.458832 BFGS: 795 12:24:55 -1492.685024 18.381232 BFGS: 796 12:24:58 -1493.218164 18.320279 BFGS: 797 12:25:03 -1493.776482 18.249204 BFGS: 798 12:25:06 -1494.354401 18.205436 BFGS: 799 12:25:09 -1494.960721 18.122986 BFGS: 800 12:25:13 -1495.600869 18.093310 BFGS: 801 12:25:17 -1496.245244 17.971129 BFGS: 802 12:25:21 -1496.949420 17.962335 BFGS: 803 12:25:25 -1497.667953 17.774737 BFGS: 804 12:25:29 -1498.496221 17.746497 BFGS: 805 12:25:33 -1499.401393 17.444516 BFGS: 806 12:25:36 -1500.602025 17.357291 BFGS: 807 12:25:40 -1501.949610 16.650717 BFGS: 808 12:25:44 -1503.798887 16.498409 BFGS: 809 12:25:48 -1504.742923 15.999160 BFGS: 810 12:25:51 -1505.656480 15.628384 BFGS: 811 12:25:55 -1506.447031 15.305039 BFGS: 812 12:26:00 -1507.213934 14.891829 BFGS: 813 12:26:03 -1507.917642 14.383359 BFGS: 814 12:26:07 -1508.583022 13.722603 BFGS: 815 12:26:11 -1509.205301 12.884473 BFGS: 816 12:26:15 -1509.816655 11.799403 BFGS: 817 12:26:19 -1510.412124 10.442838 BFGS: 818 12:26:23 -1511.049721 8.751541 BFGS: 819 12:26:27 -1511.910636 7.851050 BFGS: 820 12:26:30 -1513.082805 8.719809 BFGS: 821 12:26:34 -1513.852270 8.639583 BFGS: 822 12:26:38 -1514.734398 8.684157 BFGS: 823 12:26:42 -1515.523636 8.540364 BFGS: 824 12:26:46 -1516.170773 8.174710 BFGS: 825 12:26:50 -1516.657755 7.936322 BFGS: 826 12:26:54 -1517.025427 8.969838 BFGS: 827 12:26:58 -1517.346281 9.522048 BFGS: 828 12:27:02 -1517.889146 10.137380 BFGS: 829 12:27:06 -1518.277283 9.495649 BFGS: 830 12:27:10 -1518.592330 8.554275 BFGS: 831 12:27:14 -1518.776638 7.723902 BFGS: 832 12:27:19 -1519.051794 6.824871 BFGS: 833 12:27:24 -1519.245761 6.690969 BFGS: 834 12:27:28 -1519.415276 6.803671 BFGS: 835 12:27:31 -1519.563609 7.094298 BFGS: 836 12:27:35 -1519.691742 7.427928 BFGS: 837 12:27:38 -1519.803920 7.802801 BFGS: 838 12:27:41 -1519.907045 8.127961 BFGS: 839 12:27:44 -1520.010817 8.439647 BFGS: 840 12:27:47 -1520.126645 8.664073 BFGS: 841 12:27:53 -1520.272995 8.819848 BFGS: 842 12:27:56 -1520.481632 8.774945 BFGS: 843 12:28:00 -1520.703837 8.560504 BFGS: 844 12:28:04 -1521.005595 7.646291 BFGS: 845 12:28:08 -1521.283029 7.376275 BFGS: 846 12:28:11 -1521.728001 7.513363 BFGS: 847 12:28:14 -1522.001741 7.413930 BFGS: 848 12:28:17 -1522.237330 7.264075 BFGS: 849 12:28:20 -1522.458811 7.099680 BFGS: 850 12:28:22 -1522.672724 6.924512 BFGS: 851 12:28:25 -1522.882567 6.743058 BFGS: 852 12:28:28 -1523.088840 6.707000 BFGS: 853 12:28:32 -1523.296705 6.749746 BFGS: 854 12:28:35 -1523.507775 6.806362 BFGS: 855 12:28:39 -1523.726238 7.049562 BFGS: 856 12:28:41 -1523.956790 7.318384 BFGS: 857 12:28:44 -1524.201349 7.603520 BFGS: 858 12:28:47 -1524.462071 7.912119 BFGS: 859 12:28:50 -1524.742400 8.243292 BFGS: 860 12:28:54 -1525.042594 8.597849 BFGS: 861 12:28:57 -1525.366711 8.986654 BFGS: 862 12:29:00 -1525.708567 9.410072 BFGS: 863 12:29:04 -1526.066469 9.898596 BFGS: 864 12:29:07 -1526.429672 10.483843 BFGS: 865 12:29:10 -1526.744204 11.254752 BFGS: 866 12:29:13 -1526.997485 11.752037 BFGS: 867 12:29:16 -1527.495682 12.300543 BFGS: 868 12:29:19 -1527.892036 12.016253 BFGS: 869 12:29:22 -1528.289061 11.455916 BFGS: 870 12:29:25 -1528.561652 11.096021 BFGS: 871 12:29:28 -1528.828424 11.356329 BFGS: 872 12:29:31 -1529.008171 10.841329 BFGS: 873 12:29:34 -1529.211068 10.301980 BFGS: 874 12:29:37 -1529.413000 9.760102 BFGS: 875 12:29:41 -1529.673934 9.773247 BFGS: 876 12:29:44 -1529.993290 9.589933 BFGS: 877 12:29:47 -1530.566386 10.686523 BFGS: 878 12:29:49 -1531.111321 11.428568 BFGS: 879 12:29:52 -1531.835147 12.090805 BFGS: 880 12:29:55 -1532.467707 12.177511 BFGS: 881 12:29:58 -1533.020940 11.822138 BFGS: 882 12:30:02 -1533.539927 11.034917 BFGS: 883 12:30:05 -1534.282425 10.099765 BFGS: 884 12:30:09 -1534.975124 9.508220 BFGS: 885 12:30:12 -1535.972957 9.686446 BFGS: 886 12:30:15 -1536.690388 8.680440 BFGS: 887 12:30:19 -1537.706104 8.931856 BFGS: 888 12:30:22 -1538.538497 7.278425 BFGS: 889 12:30:26 -1539.410923 6.365931 BFGS: 890 12:30:29 -1540.270255 6.225914 BFGS: 891 12:30:32 -1541.066170 5.976413 BFGS: 892 12:30:36 -1541.473867 5.793725 BFGS: 893 12:30:39 -1541.707229 5.645856 BFGS: 894 12:30:42 -1541.870168 5.452757 BFGS: 895 12:30:45 -1541.957999 5.448499 BFGS: 896 12:30:48 -1542.024026 5.192513 BFGS: 897 12:30:52 -1542.100483 5.356019 BFGS: 898 12:30:55 -1542.199942 5.509835 BFGS: 899 12:30:58 -1542.364673 6.106912 BFGS: 900 12:31:01 -1542.606112 6.389072 BFGS: 901 12:31:04 -1542.966266 6.652345 BFGS: 902 12:31:07 -1543.248130 6.046031 BFGS: 903 12:31:10 -1543.513508 4.902104 BFGS: 904 12:31:13 -1543.704259 4.283697 BFGS: 905 12:31:17 -1543.967904 3.611854 BFGS: 906 12:31:20 -1544.248928 3.938407 BFGS: 907 12:31:22 -1544.616059 3.609254 BFGS: 908 12:31:25 -1544.902144 3.753321 BFGS: 909 12:31:28 -1545.127434 3.699500 BFGS: 910 12:31:31 -1545.272301 3.200302 BFGS: 911 12:31:34 -1545.422480 3.202573 BFGS: 912 12:31:37 -1545.489655 3.297524 BFGS: 913 12:31:40 -1545.519538 3.202055 BFGS: 914 12:31:43 -1545.541170 3.175638 BFGS: 915 12:31:46 -1545.563336 3.141050 BFGS: 916 12:31:49 -1545.586323 2.999873 BFGS: 917 12:31:52 -1545.618973 2.852642 BFGS: 918 12:31:56 -1545.665359 2.524195 BFGS: 919 12:31:59 -1545.737665 2.482098 BFGS: 920 12:32:02 -1545.811607 2.402207 BFGS: 921 12:32:05 -1545.847920 2.351473 BFGS: 922 12:32:09 -1545.858964 2.284749 BFGS: 923 12:32:12 -1545.864809 2.282808 BFGS: 924 12:32:14 -1545.870429 2.304897 BFGS: 925 12:32:17 -1545.875387 2.358401 BFGS: 926 12:32:20 -1545.880389 2.432068 BFGS: 927 12:32:23 -1545.884637 2.482447 BFGS: 928 12:32:27 -1545.888369 2.500922 BFGS: 929 12:32:30 -1545.891490 2.489366 BFGS: 930 12:32:33 -1545.896979 2.459558 BFGS: 931 12:32:36 -1545.906961 2.397744 BFGS: 932 12:32:39 -1545.928663 2.240921 BFGS: 933 12:32:41 -1545.959927 1.988422 BFGS: 934 12:32:44 -1546.002597 1.721472 BFGS: 935 12:32:47 -1546.034343 1.685242 BFGS: 936 12:32:50 -1546.048400 2.004178 BFGS: 937 12:32:54 -1546.061291 2.047448 BFGS: 938 12:32:57 -1546.069456 1.992601 BFGS: 939 12:33:01 -1546.080436 1.956522 BFGS: 940 12:33:04 -1546.083216 1.963760 BFGS: 941 12:33:07 -1546.090918 2.027909 BFGS: 942 12:33:10 -1546.093502 2.041033 BFGS: 943 12:33:13 -1546.103968 2.036313 BFGS: 944 12:33:17 -1546.117460 1.964689 BFGS: 945 12:33:20 -1546.146792 1.747781 BFGS: 946 12:33:23 -1546.179039 1.579409 BFGS: 947 12:33:27 -1546.203747 1.292832 BFGS: 948 12:33:30 -1546.209820 1.358292 BFGS: 949 12:33:33 -1546.210801 1.446726 BFGS: 950 12:33:37 -1546.211144 1.490604 BFGS: 951 12:33:40 -1546.211368 1.540462 BFGS: 952 12:33:43 -1546.211530 1.552844 BFGS: 953 12:33:46 -1546.211759 1.567593 BFGS: 954 12:33:49 -1546.211844 1.552448 BFGS: 955 12:33:52 -1546.212148 1.524575 BFGS: 956 12:33:55 -1546.212365 1.511672 BFGS: 957 12:33:58 -1546.213238 1.508202 BFGS: 958 12:34:02 -1546.214743 1.520898 BFGS: 959 12:34:04 -1546.217553 1.579764 BFGS: 960 12:34:07 -1546.220679 1.664995 BFGS: 961 12:34:11 -1546.222461 1.722092 BFGS: 962 12:34:14 -1546.222930 1.726543 BFGS: 963 12:34:16 -1546.223006 1.716708 BFGS: 964 12:34:19 -1546.223044 1.710703 BFGS: 965 12:34:22 -1546.223067 1.709000 BFGS: 966 12:34:25 -1546.223083 1.710558 BFGS: 967 12:34:28 -1546.223107 1.714552 BFGS: 968 12:34:32 -1546.223155 1.721618 BFGS: 969 12:34:35 -1546.223284 1.734804 BFGS: 970 12:34:38 -1546.223616 1.756937 BFGS: 971 12:34:41 -1546.224488 1.793814 BFGS: 972 12:34:44 -1546.226755 1.852601 BFGS: 973 12:34:47 -1546.232645 1.940126 BFGS: 974 12:34:50 -1546.247435 2.063639 BFGS: 975 12:34:53 -1546.280469 2.140680 BFGS: 976 12:34:56 -1546.347689 1.983013 BFGS: 977 12:34:59 -1546.433035 1.310335 BFGS: 978 12:35:02 -1546.489722 0.706327 BFGS: 979 12:35:06 -1546.502780 0.666141 BFGS: 980 12:35:09 -1546.504034 0.637490 BFGS: 981 12:35:12 -1546.504475 0.625875 BFGS: 982 12:35:15 -1546.504766 0.611813 BFGS: 983 12:35:19 -1546.504837 0.612063 BFGS: 984 12:35:22 -1546.505608 0.607730 BFGS: 985 12:35:25 -1546.507035 0.607372 BFGS: 986 12:35:28 -1546.511322 0.584388 BFGS: 987 12:35:32 -1546.519775 0.563091 BFGS: 988 12:35:34 -1546.535516 0.667218 BFGS: 989 12:35:38 -1546.552590 0.576443 BFGS: 990 12:35:41 -1546.561597 0.366728 BFGS: 991 12:35:44 -1546.563198 0.311952 BFGS: 992 12:35:47 -1546.563334 0.310023 BFGS: 993 12:35:50 -1546.563383 0.307501 BFGS: 994 12:35:54 -1546.563405 0.304217 BFGS: 995 12:35:57 -1546.563411 0.303533 BFGS: 996 12:35:59 -1546.563441 0.300573 BFGS: 997 12:36:02 -1546.563473 0.298436 BFGS: 998 12:36:07 -1546.563552 0.295608 BFGS: 999 12:36:09 -1546.563747 0.291107 BFGS: 1000 12:36:13 -1546.564234 0.282823 BFGS: 1001 12:36:15 -1546.565412 0.266131 BFGS: 1002 12:36:19 -1546.568049 0.233946 BFGS: 1003 12:36:22 -1546.572537 0.192059 BFGS: 1004 12:36:25 -1546.577361 0.204855 BFGS: 1005 12:36:28 -1546.583344 0.191674 BFGS: 1006 12:36:31 -1546.587475 0.139726 BFGS: 1007 12:36:34 -1546.587787 0.135098 BFGS: 1008 12:36:37 -1546.587818 0.130705 BFGS: 1009 12:36:40 -1546.587821 0.131126 BFGS: 1010 12:36:43 -1546.587828 0.131900 BFGS: 1011 12:36:47 -1546.587834 0.132216 BFGS: 1012 12:36:50 -1546.587859 0.132347 BFGS: 1013 12:36:53 -1546.587913 0.131111 BFGS: 1014 12:36:56 -1546.588052 0.125561 BFGS: 1015 12:36:59 -1546.588353 0.109832 BFGS: 1016 12:37:03 -1546.588881 0.083660 BFGS: 1017 12:37:06 -1546.589475 0.049720 BFGS: 1018 12:37:09 -1546.589824 0.019995 BFGS: 1019 12:37:12 -1546.589894 0.004080 BFGS: 1020 12:37:15 -1546.589898 0.000858 BFGS: 1021 12:37:19 -1546.589898 0.000033 BFGS: 1022 12:37:22 -1546.589898 0.000012 BFGS: 1023 12:37:26 -1546.589898 0.000004 BFGS: 1024 12:37:28 -1546.589898 0.000001 BFGS: 1025 12:37:31 -1546.589898 0.000000 BFGS: 1026 12:37:35 -1546.589898 0.000000 BFGS: 1027 12:37:38 -1546.589898 0.000000 Minimization converged after 1027 steps. Maximum force component: 1.4523739600655909e-08 eV/Angstrom Maximum stress component: 6.500315096390068e-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] [2.07368338e-15 0.00000000e+00 5.00000000e-01] [1.03699040e-15 4.73811131e-02 2.50000000e-01] [3.18263776e-15 9.52618887e-01 7.50000000e-01] [3.33840518e-01 2.47542692e-01 9.83351196e-01] [6.66159482e-01 2.47542692e-01 5.16648804e-01] [6.66159482e-01 7.52457308e-01 1.66488041e-02] [3.33840518e-01 7.52457308e-01 4.83351196e-01] [6.80003576e-01 1.46890062e-01 9.76296299e-01] [3.19996424e-01 1.46890062e-01 5.23703701e-01] [3.19996424e-01 8.53109938e-01 2.37037010e-02] [6.80003576e-01 8.53109938e-01 4.76296299e-01] [1.55235848e-01 1.74623553e-01 6.00208888e-02] [8.44764152e-01 1.74623553e-01 4.39979111e-01] [8.44764152e-01 8.25376447e-01 9.39979111e-01] [1.55235848e-01 8.25376447e-01 5.60020889e-01] [3.76201926e-01 5.96953559e-01 9.98454104e-01] [6.23798074e-01 5.96953559e-01 5.01545896e-01] [6.23798074e-01 4.03046441e-01 1.54589552e-03] [3.76201926e-01 4.03046441e-01 4.98454104e-01] [5.64199017e-01 9.45312412e-01 9.63120322e-01] [4.35800983e-01 9.45312412e-01 5.36879678e-01] [4.35800983e-01 5.46875877e-02 3.68796778e-02] [5.64199017e-01 5.46875877e-02 4.63120322e-01] [8.16571060e-01 5.71893615e-01 7.61240894e-02] [1.83428940e-01 5.71893615e-01 4.23875911e-01] [1.83428940e-01 4.28106385e-01 9.23875911e-01] [8.16571060e-01 4.28106385e-01 5.76124089e-01] [8.03542553e-01 4.43145880e-01 2.54254298e-01] [1.96457447e-01 4.43145880e-01 2.45745702e-01] [1.96457447e-01 5.56854120e-01 7.45745702e-01] [8.03542553e-01 5.56854120e-01 7.54254298e-01] [9.46695277e-02 6.92807978e-01 4.11536017e-02] [9.05330472e-01 6.92807978e-01 4.58846398e-01] [9.05330472e-01 3.07192022e-01 9.58846398e-01] [9.46695277e-02 3.07192022e-01 5.41153602e-01] [5.00000000e-01 1.57918041e-01 2.50000000e-01] [5.00000000e-01 8.42081959e-01 7.50000000e-01] [9.17596164e-01 1.01804819e-01 8.58252097e-01] [8.24038356e-02 1.01804819e-01 6.41747903e-01] [8.24038356e-02 8.98195181e-01 1.41747903e-01] [9.17596164e-01 8.98195181e-01 3.58252097e-01] [6.45867369e-01 7.02749844e-01 1.79250243e-01] [3.54132631e-01 7.02749844e-01 3.20749757e-01] [3.54132631e-01 2.97250156e-01 8.20749757e-01] [6.45867369e-01 2.97250156e-01 6.79250243e-01] [7.18090439e-01 4.32798499e-01 3.99361199e-01] [2.81909561e-01 4.32798499e-01 1.00638801e-01] [2.81909561e-01 5.67201501e-01 6.00638801e-01] [7.18090439e-01 5.67201501e-01 8.99361199e-01] [1.74436472e-01 7.55968027e-01 8.63534172e-01] [8.25563528e-01 7.55968027e-01 6.36465828e-01] [8.25563528e-01 2.44031973e-01 1.36465828e-01] [1.74436472e-01 2.44031973e-01 3.63534172e-01]] cellpar = Cell([[3.2123217068702554, -6.411981934201544e-19, -0.16074558673892966], [-1.008224173490448e-17, 6.29220434579882, 5.801024081908451e-17], [-4.6002852319399015, 6.149934647789553e-17, 9.998266064279285]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.60777046e-26 -1.00228293e-08 -9.24051885e-26] [-1.60599661e-26 1.00228293e-08 9.24043009e-26] [ 2.66652500e-09 -1.73630364e-09 2.71277943e-09] [-2.66652500e-09 -1.73630364e-09 -2.71277943e-09] [-2.66652500e-09 1.73630364e-09 -2.71277943e-09] [ 2.66652500e-09 1.73630364e-09 2.71277943e-09] [-4.02452041e-09 3.82420437e-10 4.72488647e-09] [ 4.02452041e-09 3.82420437e-10 -4.72488647e-09] [ 4.02452041e-09 -3.82420437e-10 -4.72488647e-09] [-4.02452041e-09 -3.82420437e-10 4.72488647e-09] [ 6.99620839e-10 -1.03200739e-08 -8.52508462e-10] [-6.99620839e-10 -1.03200739e-08 8.52508462e-10] [-6.99620839e-10 1.03200739e-08 8.52508462e-10] [ 6.99620839e-10 1.03200739e-08 -8.52508462e-10] [ 5.82353859e-10 6.57408403e-09 -5.30967240e-09] [-5.82353859e-10 6.57408403e-09 5.30967240e-09] [-5.82353859e-10 -6.57408403e-09 5.30967240e-09] [ 5.82353859e-10 -6.57408403e-09 -5.30967240e-09] [-1.03060094e-08 -5.14835303e-09 1.57573017e-09] [ 1.03060094e-08 -5.14835303e-09 -1.57573017e-09] [ 1.03060094e-08 5.14835303e-09 -1.57573017e-09] [-1.03060094e-08 5.14835303e-09 1.57573017e-09] [-2.04112529e-09 7.55896974e-10 7.62374491e-09] [ 2.04112529e-09 7.55896974e-10 -7.62374491e-09] [ 2.04112529e-09 -7.55896974e-10 -7.62374491e-09] [-2.04112529e-09 -7.55896974e-10 7.62374491e-09] [-1.01586025e-08 8.46873003e-10 2.84497555e-09] [ 1.01586025e-08 8.46873003e-10 -2.84497555e-09] [ 1.01586025e-08 -8.46873003e-10 -2.84497555e-09] [-1.01586025e-08 -8.46873003e-10 2.84497555e-09] [ 4.94021346e-09 -9.73452693e-09 5.42826087e-09] [-4.94021346e-09 -9.73452693e-09 -5.42826087e-09] [-4.94021346e-09 9.73452693e-09 -5.42826087e-09] [ 4.94021346e-09 9.73452693e-09 5.42826087e-09] [-1.22881531e-26 7.64772174e-09 7.04087983e-26] [ 1.22542395e-26 -7.64772174e-09 -7.05072747e-26] [ 5.70051945e-10 8.10614337e-10 -9.89337012e-09] [-5.70051945e-10 8.10614337e-10 9.89337012e-09] [-5.70051945e-10 -8.10614337e-10 9.89337012e-09] [ 5.70051945e-10 -8.10614337e-10 -9.89337012e-09] [-1.82012740e-09 3.49147167e-09 -6.50641898e-09] [ 1.82012740e-09 3.49147167e-09 6.50641898e-09] [ 1.82012740e-09 -3.49147167e-09 6.50641898e-09] [-1.82012740e-09 -3.49147167e-09 -6.50641898e-09] [-3.65088686e-09 -7.96469599e-09 -3.38142573e-09] [ 3.65088686e-09 -7.96469599e-09 3.38142573e-09] [ 3.65088686e-09 7.96469599e-09 3.38142573e-09] [-3.65088686e-09 7.96469599e-09 -3.38142573e-09] [ 1.45237396e-08 1.76759907e-09 -5.98904941e-10] [-1.45237396e-08 1.76759907e-09 5.98904941e-10] [-1.45237396e-08 -1.76759907e-09 5.98904941e-10] [ 1.45237396e-08 -1.76759907e-09 -5.98904941e-10]] stress = [-3.67506528e-10 -6.50031510e-10 -3.84450933e-10 8.12859278e-28 -2.88540924e-10 2.17616882e-27] energy per atom = -28.640553662053367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP54_13_ae8g_f4g, while relaxed is A2B_mP54_13_af8g_e4g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.