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 23:32:44 -84.245442 20.5757 BFGS: 1 23:32:44 -96.459908 17.7293 BFGS: 2 23:32:44 -106.247763 13.5458 BFGS: 3 23:32:44 -112.814625 11.7337 BFGS: 4 23:32:45 -117.319618 8.4992 BFGS: 5 23:32:45 -120.714732 8.0719 BFGS: 6 23:32:45 -123.136264 3.3981 BFGS: 7 23:32:45 -124.545924 2.9204 BFGS: 8 23:32:45 -125.226527 4.0592 BFGS: 9 23:32:45 -125.727191 4.4806 BFGS: 10 23:32:45 -126.197588 4.9276 BFGS: 11 23:32:45 -126.672370 5.2550 BFGS: 12 23:32:45 -127.158170 5.5480 BFGS: 13 23:32:45 -127.652944 5.8234 BFGS: 14 23:32:45 -128.143375 6.1056 BFGS: 15 23:32:45 -128.634459 6.3882 BFGS: 16 23:32:45 -129.127233 6.6693 BFGS: 17 23:32:45 -129.623347 6.9483 BFGS: 18 23:32:45 -130.124677 7.2248 BFGS: 19 23:32:45 -130.633329 7.4986 BFGS: 20 23:32:45 -131.152016 7.7753 BFGS: 21 23:32:45 -131.683085 8.0439 BFGS: 22 23:32:45 -132.229514 8.3105 BFGS: 23 23:32:45 -132.795448 8.5767 BFGS: 24 23:32:45 -133.385197 8.8445 BFGS: 25 23:32:45 -133.995218 9.1000 BFGS: 26 23:32:45 -134.628984 9.3521 BFGS: 27 23:32:45 -135.290288 9.6752 BFGS: 28 23:32:45 -135.984299 10.0004 BFGS: 29 23:32:45 -136.720786 10.3440 BFGS: 30 23:32:45 -137.505862 10.6901 BFGS: 31 23:32:45 -138.356919 11.0526 BFGS: 32 23:32:45 -139.302202 11.4289 BFGS: 33 23:32:45 -140.388778 11.8227 BFGS: 34 23:32:45 -141.702436 12.2447 BFGS: 35 23:32:45 -143.374591 12.6727 BFGS: 36 23:32:45 -145.532603 13.0025 BFGS: 37 23:32:45 -147.936223 12.7901 BFGS: 38 23:32:45 -149.538998 11.8697 BFGS: 39 23:32:45 -150.552622 12.1521 BFGS: 40 23:32:45 -151.590378 12.4271 BFGS: 41 23:32:45 -152.803333 12.9239 BFGS: 42 23:32:45 -153.958621 13.4749 BFGS: 43 23:32:45 -155.204471 13.8549 BFGS: 44 23:32:45 -156.530547 14.1990 BFGS: 45 23:32:45 -157.919714 14.5473 BFGS: 46 23:32:45 -159.363858 14.9161 BFGS: 47 23:32:45 -160.873341 15.3073 BFGS: 48 23:32:45 -162.460582 15.7267 BFGS: 49 23:32:45 -164.149323 16.1831 BFGS: 50 23:32:45 -165.975249 16.6791 BFGS: 51 23:32:46 -167.982317 17.2055 BFGS: 52 23:32:46 -170.213448 17.7423 BFGS: 53 23:32:46 -172.699993 18.2402 BFGS: 54 23:32:46 -175.431665 18.5875 BFGS: 55 23:32:46 -178.282651 18.5523 BFGS: 56 23:32:46 -180.896393 17.8026 BFGS: 57 23:32:46 -183.068740 16.6447 BFGS: 58 23:32:46 -184.904079 16.2242 BFGS: 59 23:32:46 -186.710091 16.5195 BFGS: 60 23:32:46 -188.500812 16.8118 BFGS: 61 23:32:46 -190.061264 17.0143 BFGS: 62 23:32:46 -192.638043 17.4062 BFGS: 63 23:32:46 -195.210001 17.7950 BFGS: 64 23:32:46 -197.844015 18.1997 BFGS: 65 23:32:46 -200.617484 18.6168 BFGS: 66 23:32:46 -203.638919 19.0562 BFGS: 67 23:32:46 -207.041217 19.5449 BFGS: 68 23:32:46 -210.908764 20.0700 BFGS: 69 23:32:46 -215.330217 20.6322 BFGS: 70 23:32:46 -220.435400 21.2001 BFGS: 71 23:32:46 -226.344435 21.7257 BFGS: 72 23:32:46 -232.908003 22.0007 BFGS: 73 23:32:46 -239.382889 21.9187 BFGS: 74 23:32:46 -244.742879 22.4518 BFGS: 75 23:32:46 -249.666287 22.4567 BFGS: 76 23:32:46 -254.176968 21.9978 BFGS: 77 23:32:46 -258.168435 21.3155 BFGS: 78 23:32:46 -261.497951 20.6615 BFGS: 79 23:32:46 -264.200321 20.2163 BFGS: 80 23:32:46 -266.661339 19.9701 BFGS: 81 23:32:46 -269.053238 19.8336 BFGS: 82 23:32:46 -271.428573 19.7269 BFGS: 83 23:32:46 -273.806765 19.5951 BFGS: 84 23:32:46 -276.181875 20.6236 BFGS: 85 23:32:46 -278.567702 22.2736 BFGS: 86 23:32:46 -280.945588 23.8450 BFGS: 87 23:32:47 -283.344607 26.4266 BFGS: 88 23:32:47 -285.568452 28.0720 BFGS: 89 23:32:47 -287.723601 30.6918 BFGS: 90 23:32:47 -289.752501 32.1362 BFGS: 91 23:32:47 -291.840790 32.4956 BFGS: 92 23:32:47 -293.921960 33.0689 BFGS: 93 23:32:47 -296.090942 31.6080 BFGS: 94 23:32:47 -298.276252 30.9540 BFGS: 95 23:32:47 -300.516414 28.7776 BFGS: 96 23:32:47 -302.694764 27.3454 BFGS: 97 23:32:47 -304.811954 25.3676 BFGS: 98 23:32:47 -306.809201 23.8720 BFGS: 99 23:32:47 -308.702641 22.2782 BFGS: 100 23:32:47 -310.487551 20.9495 BFGS: 101 23:32:47 -312.178556 19.6695 BFGS: 102 23:32:47 -313.789683 19.6001 BFGS: 103 23:32:47 -315.334830 19.7380 BFGS: 104 23:32:47 -316.827297 19.8554 BFGS: 105 23:32:47 -318.275931 19.9411 BFGS: 106 23:32:47 -319.695972 20.0054 BFGS: 107 23:32:47 -321.088327 20.0382 BFGS: 108 23:32:47 -322.468471 20.0536 BFGS: 109 23:32:47 -323.832971 20.0422 BFGS: 110 23:32:47 -325.195576 20.0143 BFGS: 111 23:32:47 -326.553334 19.9692 BFGS: 112 23:32:47 -327.907599 19.8853 BFGS: 113 23:32:47 -329.251741 19.7760 BFGS: 114 23:32:47 -330.589848 19.6362 BFGS: 115 23:32:47 -331.909486 19.4617 BFGS: 116 23:32:48 -333.214213 19.2521 BFGS: 117 23:32:48 -334.489799 19.0084 BFGS: 118 23:32:48 -335.744336 18.8479 BFGS: 119 23:32:48 -336.959977 18.8570 BFGS: 120 23:32:48 -338.157134 18.9073 BFGS: 121 23:32:48 -339.309809 18.9097 BFGS: 122 23:32:48 -340.442449 18.9523 BFGS: 123 23:32:48 -341.533774 18.9528 BFGS: 124 23:32:48 -342.602955 18.9811 BFGS: 125 23:32:48 -343.637195 18.9602 BFGS: 126 23:32:48 -344.651956 18.9595 BFGS: 127 23:32:48 -345.641219 18.9210 BFGS: 128 23:32:48 -346.615147 18.8965 BFGS: 129 23:32:48 -347.570750 18.8120 BFGS: 130 23:32:48 -348.520050 18.7325 BFGS: 131 23:32:48 -349.461334 18.5994 BFGS: 132 23:32:48 -350.405056 19.2817 BFGS: 133 23:32:48 -351.351620 20.1232 BFGS: 134 23:32:48 -352.311124 20.9800 BFGS: 135 23:32:48 -353.282543 21.8298 BFGS: 136 23:32:48 -354.274740 22.7141 BFGS: 137 23:32:48 -355.285566 23.5759 BFGS: 138 23:32:48 -356.320392 24.4845 BFGS: 139 23:32:48 -357.378776 25.3577 BFGS: 140 23:32:48 -358.464564 26.2736 BFGS: 141 23:32:49 -359.573153 27.1426 BFGS: 142 23:32:49 -360.709134 28.0227 BFGS: 143 23:32:49 -361.866387 28.8492 BFGS: 144 23:32:49 -363.045726 29.6537 BFGS: 145 23:32:49 -364.246072 30.3947 BFGS: 146 23:32:49 -365.466818 31.0643 BFGS: 147 23:32:49 -366.705980 31.6786 BFGS: 148 23:32:49 -367.965213 32.1812 BFGS: 149 23:32:49 -369.241293 32.6224 BFGS: 150 23:32:49 -370.534050 32.9139 BFGS: 151 23:32:49 -371.840874 33.1605 BFGS: 152 23:32:49 -373.162529 33.2048 BFGS: 153 23:32:49 -374.496997 33.2056 BFGS: 154 23:32:49 -375.843684 32.9733 BFGS: 155 23:32:49 -377.202964 32.7019 BFGS: 156 23:32:49 -378.573466 32.1599 BFGS: 157 23:32:49 -379.957458 31.5982 BFGS: 158 23:32:49 -381.355267 30.7098 BFGS: 159 23:32:49 -382.777181 29.8133 BFGS: 160 23:32:49 -384.210660 28.5418 BFGS: 161 23:32:49 -385.673653 27.3250 BFGS: 162 23:32:49 -387.142865 25.6672 BFGS: 163 23:32:49 -388.657264 24.1147 BFGS: 164 23:32:49 -390.172089 22.1555 BFGS: 165 23:32:50 -391.729073 22.3834 BFGS: 166 23:32:50 -393.296405 22.3961 BFGS: 167 23:32:50 -394.899628 22.9504 BFGS: 168 23:32:50 -396.507882 22.8795 BFGS: 169 23:32:50 -398.139804 22.9704 BFGS: 170 23:32:50 -399.784369 22.8941 BFGS: 171 23:32:50 -401.435616 23.3801 BFGS: 172 23:32:50 -403.092207 23.9558 BFGS: 173 23:32:50 -404.746039 24.3685 BFGS: 174 23:32:50 -406.404408 24.8280 BFGS: 175 23:32:50 -408.055502 25.1491 BFGS: 176 23:32:50 -409.705587 25.5099 BFGS: 177 23:32:50 -411.351396 26.1995 BFGS: 178 23:32:50 -413.001928 26.9766 BFGS: 179 23:32:50 -414.652665 27.7697 BFGS: 180 23:32:50 -416.322789 29.2584 BFGS: 181 23:32:50 -418.014016 31.5025 BFGS: 182 23:32:50 -419.765527 33.7030 BFGS: 183 23:32:50 -421.580642 35.8699 BFGS: 184 23:32:50 -423.528215 37.9202 BFGS: 185 23:32:51 -425.576864 39.8681 BFGS: 186 23:32:51 -427.823270 41.6285 BFGS: 187 23:32:51 -430.163142 43.2260 BFGS: 188 23:32:51 -432.590410 44.4633 BFGS: 189 23:32:51 -434.905604 45.4326 BFGS: 190 23:32:51 -437.093528 45.9621 BFGS: 191 23:32:51 -439.282019 46.2051 BFGS: 192 23:32:51 -441.403179 46.0647 BFGS: 193 23:32:51 -443.557459 45.4517 BFGS: 194 23:32:51 -445.683732 44.5009 BFGS: 195 23:32:51 -447.828329 43.7768 BFGS: 196 23:32:51 -449.942409 43.1754 BFGS: 197 23:32:51 -452.041709 42.3938 BFGS: 198 23:32:51 -454.088062 41.4136 BFGS: 199 23:32:51 -456.090798 40.3249 BFGS: 200 23:32:51 -458.031734 39.1442 BFGS: 201 23:32:51 -459.916885 37.9387 BFGS: 202 23:32:51 -461.749064 36.7395 BFGS: 203 23:32:51 -463.535275 35.5847 BFGS: 204 23:32:52 -465.288590 34.4874 BFGS: 205 23:32:52 -467.019148 33.4718 BFGS: 206 23:32:52 -468.736539 32.5337 BFGS: 207 23:32:52 -470.450955 31.6767 BFGS: 208 23:32:52 -472.170673 30.8943 BFGS: 209 23:32:52 -473.899179 30.1821 BFGS: 210 23:32:52 -475.647259 29.5179 BFGS: 211 23:32:52 -477.412052 28.9023 BFGS: 212 23:32:52 -479.191973 28.3242 BFGS: 213 23:32:52 -480.984828 27.7767 BFGS: 214 23:32:52 -482.753686 27.2573 BFGS: 215 23:32:52 -484.483099 26.7565 BFGS: 216 23:32:52 -486.176328 26.2676 BFGS: 217 23:32:52 -487.834337 25.7825 BFGS: 218 23:32:52 -489.455026 25.2878 BFGS: 219 23:32:52 -491.036415 24.7870 BFGS: 220 23:32:52 -492.569642 24.2907 BFGS: 221 23:32:52 -494.051315 23.8200 BFGS: 222 23:32:53 -495.387982 23.4473 BFGS: 223 23:32:53 -496.561532 23.2315 BFGS: 224 23:32:53 -497.576678 23.2132 BFGS: 225 23:32:53 -498.456992 23.3963 BFGS: 226 23:32:53 -499.237011 23.7415 BFGS: 227 23:32:53 -499.951499 24.1872 BFGS: 228 23:32:53 -500.627553 24.6710 BFGS: 229 23:32:53 -501.281673 25.1463 BFGS: 230 23:32:53 -501.923418 25.5823 BFGS: 231 23:32:53 -502.557021 25.9611 BFGS: 232 23:32:53 -503.183445 26.2711 BFGS: 233 23:32:53 -503.802293 26.5077 BFGS: 234 23:32:53 -504.412683 26.6719 BFGS: 235 23:32:53 -505.013379 26.7616 BFGS: 236 23:32:53 -505.604465 26.7834 BFGS: 237 23:32:53 -506.186552 26.7466 BFGS: 238 23:32:53 -506.761207 26.6626 BFGS: 239 23:32:53 -507.330414 26.5360 BFGS: 240 23:32:53 -507.896098 26.3820 BFGS: 241 23:32:53 -508.460779 26.2006 BFGS: 242 23:32:54 -509.026709 26.0033 BFGS: 243 23:32:54 -509.595654 25.7966 BFGS: 244 23:32:54 -510.169176 25.5817 BFGS: 245 23:32:54 -510.748196 25.3627 BFGS: 246 23:32:54 -511.333851 25.1394 BFGS: 247 23:32:54 -511.925977 24.9121 BFGS: 248 23:32:54 -512.525341 24.6823 BFGS: 249 23:32:54 -513.131870 24.4512 BFGS: 250 23:32:54 -513.745773 24.2151 BFGS: 251 23:32:54 -514.367065 23.9767 BFGS: 252 23:32:54 -514.995818 23.7323 BFGS: 253 23:32:54 -515.631787 23.4868 BFGS: 254 23:32:54 -516.274517 23.2303 BFGS: 255 23:32:54 -516.924402 22.9704 BFGS: 256 23:32:54 -517.581407 22.7017 BFGS: 257 23:32:54 -518.245197 22.6863 BFGS: 258 23:32:54 -518.915916 22.7312 BFGS: 259 23:32:54 -519.593847 22.7567 BFGS: 260 23:32:54 -520.279279 22.7637 BFGS: 261 23:32:55 -520.971695 22.7545 BFGS: 262 23:32:55 -521.672442 22.7269 BFGS: 263 23:32:55 -522.380090 22.6832 BFGS: 264 23:32:55 -523.096443 22.6238 BFGS: 265 23:32:55 -523.821388 22.5487 BFGS: 266 23:32:55 -524.555764 22.4591 BFGS: 267 23:32:55 -525.298291 22.3551 BFGS: 268 23:32:55 -526.050728 22.2379 BFGS: 269 23:32:55 -526.813263 22.1086 BFGS: 270 23:32:55 -527.586393 21.9661 BFGS: 271 23:32:55 -528.370336 21.8135 BFGS: 272 23:32:55 -529.165630 21.6483 BFGS: 273 23:32:55 -529.972232 21.4723 BFGS: 274 23:32:55 -530.789697 21.2861 BFGS: 275 23:32:55 -531.618723 21.0913 BFGS: 276 23:32:55 -532.459351 20.8867 BFGS: 277 23:32:55 -533.311137 20.6762 BFGS: 278 23:32:55 -534.174129 20.4536 BFGS: 279 23:32:55 -535.047683 20.2226 BFGS: 280 23:32:56 -535.931370 19.9844 BFGS: 281 23:32:56 -536.824671 19.7389 BFGS: 282 23:32:56 -537.726610 19.4819 BFGS: 283 23:32:56 -538.636389 19.2141 BFGS: 284 23:32:56 -539.553928 18.9357 BFGS: 285 23:32:56 -540.477446 18.6467 BFGS: 286 23:32:56 -541.405676 18.3432 BFGS: 287 23:32:56 -542.336498 18.0233 BFGS: 288 23:32:56 -543.270355 17.6830 BFGS: 289 23:32:56 -544.205669 17.3232 BFGS: 290 23:32:56 -545.140124 16.9386 BFGS: 291 23:32:56 -546.073035 16.5254 BFGS: 292 23:32:56 -547.001403 16.0802 BFGS: 293 23:32:56 -547.924352 15.5984 BFGS: 294 23:32:56 -548.838955 15.0728 BFGS: 295 23:32:56 -549.743455 14.4916 BFGS: 296 23:32:56 -550.633237 13.8484 BFGS: 297 23:32:56 -551.503892 13.1312 BFGS: 298 23:32:57 -552.349885 12.3304 BFGS: 299 23:32:57 -553.162672 11.4362 BFGS: 300 23:32:57 -553.935232 10.4249 BFGS: 301 23:32:57 -554.652935 9.2871 BFGS: 302 23:32:57 -555.295753 8.0229 BFGS: 303 23:32:57 -555.818265 6.7543 BFGS: 304 23:32:57 -556.051901 6.3384 BFGS: 305 23:32:57 -556.189549 6.2172 BFGS: 306 23:32:57 -556.362064 6.0444 BFGS: 307 23:32:57 -556.482134 5.8013 BFGS: 308 23:32:57 -556.557336 5.7203 BFGS: 309 23:32:57 -556.596231 5.6594 BFGS: 310 23:32:57 -556.615602 5.7547 BFGS: 311 23:32:57 -556.675453 6.3921 BFGS: 312 23:32:57 -556.715612 6.4751 BFGS: 313 23:32:57 -556.797742 6.3966 BFGS: 314 23:32:57 -556.838419 6.0859 BFGS: 315 23:32:57 -556.912964 5.4020 BFGS: 316 23:32:58 -556.982149 4.7160 BFGS: 317 23:32:58 -557.059928 4.0991 BFGS: 318 23:32:58 -557.135224 3.8382 BFGS: 319 23:32:58 -557.213004 3.5781 BFGS: 320 23:32:58 -557.295416 3.3412 BFGS: 321 23:32:58 -557.374099 3.1773 BFGS: 322 23:32:58 -557.456218 3.1817 BFGS: 323 23:32:58 -557.542999 3.2192 BFGS: 324 23:32:58 -557.598216 3.1673 BFGS: 325 23:32:58 -557.629863 3.1143 BFGS: 326 23:32:58 -557.645686 2.9726 BFGS: 327 23:32:58 -557.657224 2.7422 BFGS: 328 23:32:58 -557.668505 2.5628 BFGS: 329 23:32:58 -557.682923 2.6000 BFGS: 330 23:32:58 -557.699894 2.7454 BFGS: 331 23:32:58 -557.716065 2.4690 BFGS: 332 23:32:58 -557.726894 2.1755 BFGS: 333 23:32:58 -557.733143 2.0468 BFGS: 334 23:32:59 -557.738057 1.8782 BFGS: 335 23:32:59 -557.744756 1.7481 BFGS: 336 23:32:59 -557.757046 1.5586 BFGS: 337 23:32:59 -557.780311 1.4861 BFGS: 338 23:32:59 -557.813517 1.3323 BFGS: 339 23:32:59 -557.838959 0.9741 BFGS: 340 23:32:59 -557.847352 0.7416 BFGS: 341 23:32:59 -557.848461 0.6967 BFGS: 342 23:32:59 -557.848775 0.7006 BFGS: 343 23:32:59 -557.849144 0.7217 BFGS: 344 23:32:59 -557.849395 0.7256 BFGS: 345 23:32:59 -557.851277 0.8151 BFGS: 346 23:32:59 -557.853871 0.8666 BFGS: 347 23:32:59 -557.860716 0.8549 BFGS: 348 23:32:59 -557.868488 0.6578 BFGS: 349 23:32:59 -557.874960 0.2371 BFGS: 350 23:32:59 -557.876120 0.0803 BFGS: 351 23:33:00 -557.876221 0.0198 BFGS: 352 23:33:00 -557.876224 0.0033 BFGS: 353 23:33:00 -557.876224 0.0006 BFGS: 354 23:33:00 -557.876224 0.0002 BFGS: 355 23:33:00 -557.876224 0.0000 BFGS: 356 23:33:00 -557.876224 0.0000 BFGS: 357 23:33:00 -557.876224 0.0000 BFGS: 358 23:33:00 -557.876224 0.0000 BFGS: 359 23:33:00 -557.876224 0.0000 BFGS: 360 23:33:00 -557.876224 0.0000 BFGS: 361 23:33:00 -557.876224 0.0000 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.