element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC18_5_3c_ac Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.582', '0.58252156', '0.63768352', '89.569', '0.47191332', '0.57014089', '0.15869749', '0.21755676', '0.36308617', '0.78328976', '0.11419915', '0.20577736', '0.051991382', '0.46025743', '0.26680352', '0.26211387', '0.66648872'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42985911 0.15869749 0.78244324] [0.63691383 0.78328976 0.88580085] [0.79422264 0.05199138 0.53974257] [0. 0.47191332 0. ] [0.73319648 0.26211387 0.33351128]] spacegroup = 5 cell = [[8.582, 0, 0], [0, 4.9992, 0], [0.041166528761494, 0, 5.4724451643584]] ========================================= Step Time Energy fmax BFGS: 0 10:34:11 -84.245442 20.575672 BFGS: 1 10:34:11 -96.459908 17.729279 BFGS: 2 10:34:12 -106.247763 13.545811 BFGS: 3 10:34:12 -112.814625 11.733689 BFGS: 4 10:34:13 -117.319618 8.499226 BFGS: 5 10:34:13 -120.714732 8.071890 BFGS: 6 10:34:13 -123.136264 3.398073 BFGS: 7 10:34:14 -124.545924 2.920415 BFGS: 8 10:34:14 -125.226527 4.059215 BFGS: 9 10:34:14 -125.727191 4.480592 BFGS: 10 10:34:15 -126.197588 4.927613 BFGS: 11 10:34:15 -126.672370 5.254983 BFGS: 12 10:34:16 -127.158170 5.548018 BFGS: 13 10:34:16 -127.652944 5.823445 BFGS: 14 10:34:16 -128.143375 6.105598 BFGS: 15 10:34:17 -128.634459 6.388195 BFGS: 16 10:34:17 -129.127233 6.669327 BFGS: 17 10:34:17 -129.623347 6.948290 BFGS: 18 10:34:18 -130.124677 7.224767 BFGS: 19 10:34:18 -130.633329 7.498600 BFGS: 20 10:34:18 -131.152016 7.775335 BFGS: 21 10:34:19 -131.683085 8.043851 BFGS: 22 10:34:19 -132.229514 8.310477 BFGS: 23 10:34:20 -132.795448 8.576664 BFGS: 24 10:34:20 -133.385197 8.844481 BFGS: 25 10:34:21 -133.995218 9.100004 BFGS: 26 10:34:21 -134.628984 9.352093 BFGS: 27 10:34:21 -135.290288 9.675174 BFGS: 28 10:34:22 -135.984299 10.000355 BFGS: 29 10:34:22 -136.720786 10.344010 BFGS: 30 10:34:22 -137.505862 10.690051 BFGS: 31 10:34:23 -138.356919 11.052600 BFGS: 32 10:34:23 -139.302202 11.428865 BFGS: 33 10:34:24 -140.388778 11.822725 BFGS: 34 10:34:24 -141.702436 12.244676 BFGS: 35 10:34:24 -143.374591 12.672741 BFGS: 36 10:34:25 -145.532603 13.002459 BFGS: 37 10:34:25 -147.936223 12.790134 BFGS: 38 10:34:26 -149.538998 11.869716 BFGS: 39 10:34:26 -150.552622 12.152116 BFGS: 40 10:34:26 -151.590378 12.427142 BFGS: 41 10:34:27 -152.803333 12.923947 BFGS: 42 10:34:27 -153.958621 13.474857 BFGS: 43 10:34:28 -155.204471 13.854859 BFGS: 44 10:34:28 -156.530547 14.199031 BFGS: 45 10:34:28 -157.919714 14.547333 BFGS: 46 10:34:29 -159.363858 14.916096 BFGS: 47 10:34:29 -160.873341 15.307328 BFGS: 48 10:34:30 -162.460582 15.726741 BFGS: 49 10:34:30 -164.149323 16.183113 BFGS: 50 10:34:31 -165.975249 16.679126 BFGS: 51 10:34:31 -167.982317 17.205508 BFGS: 52 10:34:32 -170.213448 17.742346 BFGS: 53 10:34:32 -172.699993 18.240177 BFGS: 54 10:34:33 -175.431665 18.587496 BFGS: 55 10:34:33 -178.282651 18.552270 BFGS: 56 10:34:33 -180.896393 17.802569 BFGS: 57 10:34:34 -183.068740 16.644657 BFGS: 58 10:34:34 -184.904079 16.224187 BFGS: 59 10:34:35 -186.710091 16.519536 BFGS: 60 10:34:35 -188.500812 16.811758 BFGS: 61 10:34:36 -190.061264 17.014260 BFGS: 62 10:34:37 -192.638043 17.406155 BFGS: 63 10:34:37 -195.210001 17.795014 BFGS: 64 10:34:38 -197.844015 18.199705 BFGS: 65 10:34:38 -200.617484 18.616776 BFGS: 66 10:34:39 -203.638919 19.056226 BFGS: 67 10:34:39 -207.041217 19.544900 BFGS: 68 10:34:40 -210.908764 20.070047 BFGS: 69 10:34:41 -215.330217 20.632187 BFGS: 70 10:34:41 -220.435400 21.200112 BFGS: 71 10:34:42 -226.344435 21.725715 BFGS: 72 10:34:43 -232.908003 22.000658 BFGS: 73 10:34:43 -239.382889 21.918674 BFGS: 74 10:34:44 -244.742879 22.451768 BFGS: 75 10:34:45 -249.666287 22.456723 BFGS: 76 10:34:45 -254.176968 21.997762 BFGS: 77 10:34:46 -258.168435 21.315486 BFGS: 78 10:34:47 -261.497951 20.661517 BFGS: 79 10:34:47 -264.200321 20.216300 BFGS: 80 10:34:48 -266.661339 19.970079 BFGS: 81 10:34:49 -269.053238 19.833551 BFGS: 82 10:34:49 -271.428573 19.726914 BFGS: 83 10:34:50 -273.806765 19.595055 BFGS: 84 10:34:51 -276.181875 20.623640 BFGS: 85 10:34:51 -278.567702 22.273571 BFGS: 86 10:34:52 -280.945588 23.845041 BFGS: 87 10:34:53 -283.344607 26.426572 BFGS: 88 10:34:53 -285.568452 28.072011 BFGS: 89 10:34:54 -287.723601 30.691757 BFGS: 90 10:34:55 -289.752501 32.136175 BFGS: 91 10:34:55 -291.840790 32.495557 BFGS: 92 10:34:56 -293.921960 33.068873 BFGS: 93 10:34:57 -296.090942 31.607984 BFGS: 94 10:34:57 -298.276252 30.954006 BFGS: 95 10:34:58 -300.516414 28.777596 BFGS: 96 10:34:59 -302.694764 27.345357 BFGS: 97 10:34:59 -304.811954 25.367648 BFGS: 98 10:35:00 -306.809201 23.872017 BFGS: 99 10:35:01 -308.702641 22.278193 BFGS: 100 10:35:02 -310.487551 20.949477 BFGS: 101 10:35:02 -312.178556 19.669492 BFGS: 102 10:35:03 -313.789683 19.600068 BFGS: 103 10:35:04 -315.334830 19.738019 BFGS: 104 10:35:05 -316.827297 19.855396 BFGS: 105 10:35:05 -318.275931 19.941120 BFGS: 106 10:35:06 -319.695972 20.005365 BFGS: 107 10:35:07 -321.088327 20.038207 BFGS: 108 10:35:08 -322.468471 20.053634 BFGS: 109 10:35:09 -323.832971 20.042240 BFGS: 110 10:35:09 -325.195576 20.014289 BFGS: 111 10:35:10 -326.553334 19.969248 BFGS: 112 10:35:11 -327.907599 19.885327 BFGS: 113 10:35:12 -329.251741 19.775992 BFGS: 114 10:35:12 -330.589848 19.636167 BFGS: 115 10:35:13 -331.909486 19.461652 BFGS: 116 10:35:14 -333.214213 19.252104 BFGS: 117 10:35:15 -334.489799 19.008384 BFGS: 118 10:35:16 -335.744336 18.847899 BFGS: 119 10:35:16 -336.959977 18.856975 BFGS: 120 10:35:17 -338.157134 18.907299 BFGS: 121 10:35:18 -339.309809 18.909716 BFGS: 122 10:35:19 -340.442449 18.952304 BFGS: 123 10:35:20 -341.533774 18.952836 BFGS: 124 10:35:20 -342.602955 18.981122 BFGS: 125 10:35:21 -343.637195 18.960182 BFGS: 126 10:35:22 -344.651956 18.959462 BFGS: 127 10:35:23 -345.641219 18.920972 BFGS: 128 10:35:24 -346.615147 18.896450 BFGS: 129 10:35:24 -347.570750 18.812040 BFGS: 130 10:35:25 -348.520050 18.732513 BFGS: 131 10:35:26 -349.461334 18.599392 BFGS: 132 10:35:27 -350.405056 19.281675 BFGS: 133 10:35:28 -351.351620 20.123206 BFGS: 134 10:35:29 -352.311124 20.979976 BFGS: 135 10:35:29 -353.282543 21.829819 BFGS: 136 10:35:30 -354.274740 22.714145 BFGS: 137 10:35:31 -355.285566 23.575922 BFGS: 138 10:35:32 -356.320392 24.484503 BFGS: 139 10:35:33 -357.378776 25.357704 BFGS: 140 10:35:34 -358.464564 26.273586 BFGS: 141 10:35:34 -359.573153 27.142634 BFGS: 142 10:35:35 -360.709134 28.022658 BFGS: 143 10:35:36 -361.866387 28.849170 BFGS: 144 10:35:37 -363.045726 29.653736 BFGS: 145 10:35:38 -364.246072 30.394725 BFGS: 146 10:35:39 -365.466818 31.064302 BFGS: 147 10:35:39 -366.705980 31.678604 BFGS: 148 10:35:40 -367.965213 32.181247 BFGS: 149 10:35:41 -369.241293 32.622380 BFGS: 150 10:35:42 -370.534050 32.913870 BFGS: 151 10:35:43 -371.840874 33.160462 BFGS: 152 10:35:44 -373.162529 33.204778 BFGS: 153 10:35:45 -374.496997 33.205608 BFGS: 154 10:35:45 -375.843684 32.973331 BFGS: 155 10:35:46 -377.202964 32.701948 BFGS: 156 10:35:47 -378.573466 32.159860 BFGS: 157 10:35:48 -379.957458 31.598160 BFGS: 158 10:35:48 -381.355267 30.709848 BFGS: 159 10:35:49 -382.777181 29.813263 BFGS: 160 10:35:50 -384.210660 28.541809 BFGS: 161 10:35:51 -385.673653 27.325049 BFGS: 162 10:35:52 -387.142865 25.667217 BFGS: 163 10:35:52 -388.657264 24.114675 BFGS: 164 10:35:53 -390.172089 22.155483 BFGS: 165 10:35:54 -391.729073 22.383387 BFGS: 166 10:35:55 -393.296405 22.396094 BFGS: 167 10:35:55 -394.899628 22.950369 BFGS: 168 10:35:56 -396.507882 22.879468 BFGS: 169 10:35:57 -398.139804 22.970447 BFGS: 170 10:35:58 -399.784369 22.894119 BFGS: 171 10:35:59 -401.435616 23.380132 BFGS: 172 10:36:00 -403.092207 23.955821 BFGS: 173 10:36:01 -404.746039 24.368465 BFGS: 174 10:36:01 -406.404408 24.827964 BFGS: 175 10:36:02 -408.055502 25.149098 BFGS: 176 10:36:03 -409.705587 25.509885 BFGS: 177 10:36:04 -411.351396 26.199505 BFGS: 178 10:36:05 -413.001928 26.976563 BFGS: 179 10:36:06 -414.652665 27.769741 BFGS: 180 10:36:07 -416.322789 29.258359 BFGS: 181 10:36:08 -418.014016 31.502495 BFGS: 182 10:36:09 -419.765527 33.702955 BFGS: 183 10:36:10 -421.580642 35.869903 BFGS: 184 10:36:11 -423.528215 37.920236 BFGS: 185 10:36:12 -425.576864 39.868067 BFGS: 186 10:36:13 -427.823270 41.628541 BFGS: 187 10:36:14 -430.163142 43.226019 BFGS: 188 10:36:15 -432.590410 44.463268 BFGS: 189 10:36:16 -434.905604 45.432552 BFGS: 190 10:36:17 -437.093528 45.962079 BFGS: 191 10:36:18 -439.282019 46.205131 BFGS: 192 10:36:19 -441.403179 46.064674 BFGS: 193 10:36:20 -443.557459 45.451673 BFGS: 194 10:36:21 -445.683732 44.500925 BFGS: 195 10:36:22 -447.828329 43.776808 BFGS: 196 10:36:23 -449.942409 43.175396 BFGS: 197 10:36:24 -452.041709 42.393774 BFGS: 198 10:36:25 -454.088062 41.413645 BFGS: 199 10:36:26 -456.090798 40.324857 BFGS: 200 10:36:27 -458.031734 39.144214 BFGS: 201 10:36:28 -459.916885 37.938701 BFGS: 202 10:36:29 -461.749064 36.739548 BFGS: 203 10:36:30 -463.535275 35.584655 BFGS: 204 10:36:31 -465.288590 34.487422 BFGS: 205 10:36:32 -467.019148 33.471844 BFGS: 206 10:36:33 -468.736539 32.533733 BFGS: 207 10:36:34 -470.450955 31.676666 BFGS: 208 10:36:35 -472.170673 30.894291 BFGS: 209 10:36:36 -473.899179 30.182092 BFGS: 210 10:36:37 -475.647259 29.517934 BFGS: 211 10:36:38 -477.412052 28.902334 BFGS: 212 10:36:39 -479.191973 28.324161 BFGS: 213 10:36:40 -480.984828 27.776688 BFGS: 214 10:36:41 -482.753686 27.257281 BFGS: 215 10:36:42 -484.483099 26.756538 BFGS: 216 10:36:43 -486.176328 26.267621 BFGS: 217 10:36:43 -487.834337 25.782484 BFGS: 218 10:36:44 -489.455026 25.287846 BFGS: 219 10:36:45 -491.036415 24.786982 BFGS: 220 10:36:46 -492.569642 24.290706 BFGS: 221 10:36:46 -494.051315 23.819952 BFGS: 222 10:36:47 -495.387982 23.447338 BFGS: 223 10:36:48 -496.561532 23.231491 BFGS: 224 10:36:49 -497.576678 23.213171 BFGS: 225 10:36:50 -498.456992 23.396282 BFGS: 226 10:36:51 -499.237011 23.741495 BFGS: 227 10:36:51 -499.951499 24.187238 BFGS: 228 10:36:52 -500.627553 24.671008 BFGS: 229 10:36:53 -501.281673 25.146298 BFGS: 230 10:36:54 -501.923418 25.582332 BFGS: 231 10:36:55 -502.557021 25.961076 BFGS: 232 10:36:56 -503.183445 26.271126 BFGS: 233 10:36:57 -503.802293 26.507668 BFGS: 234 10:36:58 -504.412683 26.671938 BFGS: 235 10:36:58 -505.013379 26.761589 BFGS: 236 10:36:59 -505.604465 26.783411 BFGS: 237 10:37:00 -506.186552 26.746605 BFGS: 238 10:37:01 -506.761207 26.662551 BFGS: 239 10:37:02 -507.330414 26.535956 BFGS: 240 10:37:03 -507.896098 26.382019 BFGS: 241 10:37:04 -508.460779 26.200587 BFGS: 242 10:37:05 -509.026709 26.003310 BFGS: 243 10:37:06 -509.595654 25.796567 BFGS: 244 10:37:06 -510.169176 25.581742 BFGS: 245 10:37:08 -510.748196 25.362705 BFGS: 246 10:37:09 -511.333851 25.139369 BFGS: 247 10:37:10 -511.925977 24.912071 BFGS: 248 10:37:11 -512.525341 24.682251 BFGS: 249 10:37:12 -513.131870 24.451168 BFGS: 250 10:37:13 -513.745773 24.215118 BFGS: 251 10:37:14 -514.367065 23.976740 BFGS: 252 10:37:15 -514.995818 23.732294 BFGS: 253 10:37:16 -515.631787 23.486799 BFGS: 254 10:37:17 -516.274517 23.230344 BFGS: 255 10:37:17 -516.924402 22.970438 BFGS: 256 10:37:18 -517.581407 22.701712 BFGS: 257 10:37:19 -518.245197 22.686260 BFGS: 258 10:37:20 -518.915916 22.731183 BFGS: 259 10:37:21 -519.593847 22.756715 BFGS: 260 10:37:22 -520.279279 22.763679 BFGS: 261 10:37:23 -520.971695 22.754470 BFGS: 262 10:37:24 -521.672442 22.726875 BFGS: 263 10:37:25 -522.380090 22.683164 BFGS: 264 10:37:26 -523.096443 22.623795 BFGS: 265 10:37:27 -523.821388 22.548702 BFGS: 266 10:37:27 -524.555764 22.459079 BFGS: 267 10:37:28 -525.298291 22.355149 BFGS: 268 10:37:29 -526.050728 22.237949 BFGS: 269 10:37:30 -526.813263 22.108607 BFGS: 270 10:37:31 -527.586393 21.966089 BFGS: 271 10:37:32 -528.370336 21.813494 BFGS: 272 10:37:33 -529.165630 21.648268 BFGS: 273 10:37:34 -529.972232 21.472313 BFGS: 274 10:37:35 -530.789697 21.286074 BFGS: 275 10:37:36 -531.618723 21.091310 BFGS: 276 10:37:37 -532.459351 20.886682 BFGS: 277 10:37:37 -533.311137 20.676238 BFGS: 278 10:37:38 -534.174129 20.453593 BFGS: 279 10:37:39 -535.047683 20.222556 BFGS: 280 10:37:40 -535.931370 19.984396 BFGS: 281 10:37:41 -536.824671 19.738907 BFGS: 282 10:37:42 -537.726610 19.481898 BFGS: 283 10:37:43 -538.636389 19.214053 BFGS: 284 10:37:43 -539.553928 18.935740 BFGS: 285 10:37:44 -540.477446 18.646748 BFGS: 286 10:37:45 -541.405676 18.343202 BFGS: 287 10:37:46 -542.336498 18.023252 BFGS: 288 10:37:47 -543.270355 17.682983 BFGS: 289 10:37:48 -544.205669 17.323175 BFGS: 290 10:37:48 -545.140124 16.938586 BFGS: 291 10:37:49 -546.073035 16.525379 BFGS: 292 10:37:50 -547.001403 16.080213 BFGS: 293 10:37:51 -547.924352 15.598441 BFGS: 294 10:37:52 -548.838955 15.072822 BFGS: 295 10:37:53 -549.743455 14.491597 BFGS: 296 10:37:54 -550.633237 13.848388 BFGS: 297 10:37:54 -551.503892 13.131243 BFGS: 298 10:37:55 -552.349885 12.330448 BFGS: 299 10:37:56 -553.162672 11.436156 BFGS: 300 10:37:57 -553.935232 10.424922 BFGS: 301 10:37:58 -554.652935 9.287127 BFGS: 302 10:37:59 -555.295753 8.022880 BFGS: 303 10:38:00 -555.818265 6.754254 BFGS: 304 10:38:01 -556.051901 6.338395 BFGS: 305 10:38:02 -556.189549 6.217221 BFGS: 306 10:38:03 -556.362064 6.044424 BFGS: 307 10:38:04 -556.482134 5.801344 BFGS: 308 10:38:05 -556.557336 5.720305 BFGS: 309 10:38:06 -556.596231 5.659397 BFGS: 310 10:38:07 -556.615602 5.754741 BFGS: 311 10:38:08 -556.675453 6.392054 BFGS: 312 10:38:09 -556.715612 6.475053 BFGS: 313 10:38:10 -556.797742 6.396628 BFGS: 314 10:38:11 -556.838419 6.085898 BFGS: 315 10:38:13 -556.912964 5.402000 BFGS: 316 10:38:14 -556.982149 4.716049 BFGS: 317 10:38:15 -557.059928 4.099080 BFGS: 318 10:38:17 -557.135224 3.838249 BFGS: 319 10:38:18 -557.213004 3.578140 BFGS: 320 10:38:20 -557.295416 3.341165 BFGS: 321 10:38:21 -557.374099 3.177326 BFGS: 322 10:38:22 -557.456218 3.181689 BFGS: 323 10:38:24 -557.542999 3.219196 BFGS: 324 10:38:25 -557.598216 3.167278 BFGS: 325 10:38:27 -557.629863 3.114299 BFGS: 326 10:38:28 -557.645686 2.972559 BFGS: 327 10:38:30 -557.657224 2.742178 BFGS: 328 10:38:31 -557.668505 2.562819 BFGS: 329 10:38:32 -557.682923 2.600029 BFGS: 330 10:38:34 -557.699894 2.745447 BFGS: 331 10:38:35 -557.716065 2.468960 BFGS: 332 10:38:36 -557.726894 2.175519 BFGS: 333 10:38:37 -557.733143 2.046839 BFGS: 334 10:38:39 -557.738057 1.878219 BFGS: 335 10:38:40 -557.744756 1.748081 BFGS: 336 10:38:41 -557.757046 1.558605 BFGS: 337 10:38:42 -557.780311 1.486133 BFGS: 338 10:38:44 -557.813517 1.332321 BFGS: 339 10:38:45 -557.838959 0.974088 BFGS: 340 10:38:46 -557.847352 0.741607 BFGS: 341 10:38:48 -557.848461 0.696713 BFGS: 342 10:38:49 -557.848775 0.700566 BFGS: 343 10:38:50 -557.849144 0.721690 BFGS: 344 10:38:52 -557.849395 0.725639 BFGS: 345 10:38:53 -557.851277 0.815103 BFGS: 346 10:38:54 -557.853871 0.866550 BFGS: 347 10:38:56 -557.860716 0.854898 BFGS: 348 10:38:57 -557.868488 0.657780 BFGS: 349 10:38:59 -557.874960 0.237135 BFGS: 350 10:39:00 -557.876120 0.080317 BFGS: 351 10:39:01 -557.876221 0.019798 BFGS: 352 10:39:03 -557.876224 0.003289 BFGS: 353 10:39:04 -557.876224 0.000603 BFGS: 354 10:39:05 -557.876224 0.000182 BFGS: 355 10:39:06 -557.876224 0.000033 BFGS: 356 10:39:07 -557.876224 0.000005 BFGS: 357 10:39:08 -557.876224 0.000001 BFGS: 358 10:39:09 -557.876224 0.000000 BFGS: 359 10:39:11 -557.876224 0.000000 BFGS: 360 10:39:12 -557.876224 0.000000 BFGS: 361 10:39:13 -557.876224 0.000000 Minimization converged after 361 steps. Maximum force component: 9.456422902598493e-09 eV/Angstrom Maximum stress component: 6.087783976175311e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.39673047e-01 4.98233147e-01 6.18293207e-01] [4.60326953e-01 4.98233147e-01 3.81706793e-01] [3.96730473e-02 9.98233147e-01 6.18293207e-01] [9.60326953e-01 9.98233147e-01 3.81706793e-01] [6.96707786e-01 9.98233147e-01 7.27100400e-02] [3.03292214e-01 9.98233147e-01 9.27289960e-01] [1.96707786e-01 4.98233147e-01 7.27100400e-02] [8.03292214e-01 4.98233147e-01 9.27289960e-01] [9.45729003e-01 4.98233147e-01 6.41999023e-01] [5.42709971e-02 4.98233147e-01 3.58000977e-01] [4.45729003e-01 9.98233147e-01 6.41999023e-01] [5.54270997e-01 9.98233147e-01 3.58000977e-01] [2.06207820e-16 9.98233147e-01 1.62300104e-16] [5.00000000e-01 4.98233147e-01 1.38090486e-16] [7.67916071e-01 4.98233147e-01 3.10406171e-01] [2.32083929e-01 4.98233147e-01 6.89593829e-01] [2.67916071e-01 9.98233147e-01 3.10406171e-01] [7.32083929e-01 9.98233147e-01 6.89593829e-01]] cellpar = Cell([[5.379582384945614, -1.1049523571262982e-16, 2.347134634722381], [4.283303123157291e-18, 2.3303538346439816, 5.162620979403748e-17], [-0.9165067883915662, 1.9498118881355395e-17, 4.424017825389051]]) forces = [[-4.82499402e-09 -3.60920979e-09 -1.76684719e-09] [ 4.82499402e-09 -3.60920979e-09 1.76684719e-09] [-4.82499402e-09 -3.60920979e-09 -1.76684719e-09] [ 4.82499402e-09 -3.60920979e-09 1.76684719e-09] [ 2.29074259e-09 3.91484326e-09 9.24837891e-09] [-2.29074259e-09 3.91484326e-09 -9.24837891e-09] [ 2.29074259e-09 3.91484326e-09 9.24837891e-09] [-2.29074259e-09 3.91484326e-09 -9.24837891e-09] [-4.40345598e-09 9.45642290e-09 -4.62971290e-10] [ 4.40345598e-09 9.45642290e-09 4.62971290e-10] [-4.40345598e-09 9.45642290e-09 -4.62971290e-10] [ 4.40345598e-09 9.45642290e-09 4.62971290e-10] [-7.94609737e-27 -4.32311651e-09 -9.57734902e-26] [-7.94609737e-27 -4.32311651e-09 -9.57734902e-26] [-3.59036909e-09 -7.60049658e-09 -7.05306603e-10] [ 3.59036909e-09 -7.60049658e-09 7.05306603e-10] [-3.59036909e-09 -7.60049658e-09 -7.05306603e-10] [ 3.59036909e-09 -7.60049658e-09 7.05306603e-10]] stress = [-6.08778398e-10 -2.36950264e-10 -1.57006237e-10 -2.83487204e-28 2.06803580e-10 9.04334044e-28] energy per atom = -30.993123542901476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC18_5_3c_ac, while relaxed is A2B_mC18_12_3i_ai. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.