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 14:46:11 -84.245442 20.575672 BFGS: 1 14:46:11 -96.459908 17.729279 BFGS: 2 14:46:11 -106.247763 13.545811 BFGS: 3 14:46:11 -112.814625 11.733689 BFGS: 4 14:46:11 -117.319618 8.499226 BFGS: 5 14:46:11 -120.714732 8.071890 BFGS: 6 14:46:11 -123.136264 3.398073 BFGS: 7 14:46:11 -124.545924 2.920415 BFGS: 8 14:46:11 -125.226527 4.059215 BFGS: 9 14:46:11 -125.727191 4.480592 BFGS: 10 14:46:11 -126.197588 4.927613 BFGS: 11 14:46:11 -126.672370 5.254983 BFGS: 12 14:46:11 -127.158170 5.548018 BFGS: 13 14:46:11 -127.652944 5.823445 BFGS: 14 14:46:11 -128.143375 6.105598 BFGS: 15 14:46:12 -128.634459 6.388195 BFGS: 16 14:46:12 -129.127233 6.669327 BFGS: 17 14:46:12 -129.623347 6.948290 BFGS: 18 14:46:12 -130.124677 7.224767 BFGS: 19 14:46:12 -130.633329 7.498600 BFGS: 20 14:46:12 -131.152016 7.775335 BFGS: 21 14:46:12 -131.683085 8.043851 BFGS: 22 14:46:12 -132.229514 8.310477 BFGS: 23 14:46:12 -132.795448 8.576664 BFGS: 24 14:46:12 -133.385197 8.844481 BFGS: 25 14:46:12 -133.995218 9.100004 BFGS: 26 14:46:12 -134.628984 9.352093 BFGS: 27 14:46:12 -135.290288 9.675174 BFGS: 28 14:46:13 -135.984299 10.000355 BFGS: 29 14:46:13 -136.720786 10.344010 BFGS: 30 14:46:13 -137.505862 10.690051 BFGS: 31 14:46:13 -138.356919 11.052600 BFGS: 32 14:46:13 -139.302202 11.428865 BFGS: 33 14:46:13 -140.388778 11.822725 BFGS: 34 14:46:13 -141.702436 12.244676 BFGS: 35 14:46:13 -143.374591 12.672741 BFGS: 36 14:46:13 -145.532603 13.002459 BFGS: 37 14:46:13 -147.936223 12.790134 BFGS: 38 14:46:13 -149.538998 11.869716 BFGS: 39 14:46:13 -150.552622 12.152116 BFGS: 40 14:46:13 -151.590378 12.427142 BFGS: 41 14:46:13 -152.803333 12.923947 BFGS: 42 14:46:13 -153.958621 13.474857 BFGS: 43 14:46:13 -155.204471 13.854859 BFGS: 44 14:46:13 -156.530547 14.199031 BFGS: 45 14:46:13 -157.919714 14.547333 BFGS: 46 14:46:13 -159.363858 14.916096 BFGS: 47 14:46:14 -160.873341 15.307328 BFGS: 48 14:46:14 -162.460582 15.726741 BFGS: 49 14:46:14 -164.149323 16.183113 BFGS: 50 14:46:14 -165.975249 16.679126 BFGS: 51 14:46:14 -167.982317 17.205508 BFGS: 52 14:46:14 -170.213448 17.742346 BFGS: 53 14:46:14 -172.699993 18.240177 BFGS: 54 14:46:14 -175.431665 18.587496 BFGS: 55 14:46:14 -178.282651 18.552270 BFGS: 56 14:46:14 -180.896393 17.802569 BFGS: 57 14:46:14 -183.068740 16.644657 BFGS: 58 14:46:14 -184.904079 16.224187 BFGS: 59 14:46:14 -186.710091 16.519536 BFGS: 60 14:46:14 -188.500812 16.811758 BFGS: 61 14:46:15 -190.061264 17.014260 BFGS: 62 14:46:15 -192.638043 17.406155 BFGS: 63 14:46:15 -195.210001 17.795014 BFGS: 64 14:46:15 -197.844015 18.199705 BFGS: 65 14:46:15 -200.617484 18.616776 BFGS: 66 14:46:15 -203.638919 19.056226 BFGS: 67 14:46:16 -207.041217 19.544900 BFGS: 68 14:46:16 -210.908764 20.070047 BFGS: 69 14:46:16 -215.330217 20.632187 BFGS: 70 14:46:16 -220.435400 21.200112 BFGS: 71 14:46:16 -226.344435 21.725715 BFGS: 72 14:46:16 -232.908003 22.000658 BFGS: 73 14:46:17 -239.382889 21.918674 BFGS: 74 14:46:17 -244.742879 22.451768 BFGS: 75 14:46:17 -249.666287 22.456723 BFGS: 76 14:46:17 -254.176968 21.997762 BFGS: 77 14:46:17 -258.168435 21.315486 BFGS: 78 14:46:17 -261.497951 20.661517 BFGS: 79 14:46:17 -264.200321 20.216300 BFGS: 80 14:46:17 -266.661339 19.970079 BFGS: 81 14:46:18 -269.053238 19.833551 BFGS: 82 14:46:18 -271.428573 19.726914 BFGS: 83 14:46:18 -273.806766 19.595055 BFGS: 84 14:46:18 -276.181876 20.623641 BFGS: 85 14:46:18 -278.567702 22.273571 BFGS: 86 14:46:18 -280.945588 23.845041 BFGS: 87 14:46:19 -283.344607 26.426568 BFGS: 88 14:46:19 -285.568453 28.072006 BFGS: 89 14:46:19 -287.723603 30.691760 BFGS: 90 14:46:19 -289.752502 32.136183 BFGS: 91 14:46:19 -291.840789 32.495575 BFGS: 92 14:46:19 -293.921958 33.068895 BFGS: 93 14:46:20 -296.090937 31.608011 BFGS: 94 14:46:20 -298.276244 30.954040 BFGS: 95 14:46:20 -300.516403 28.777633 BFGS: 96 14:46:20 -302.694751 27.345396 BFGS: 97 14:46:20 -304.811941 25.367685 BFGS: 98 14:46:20 -306.809189 23.872051 BFGS: 99 14:46:21 -308.702630 22.278223 BFGS: 100 14:46:21 -310.487542 20.949502 BFGS: 101 14:46:21 -312.178547 19.669514 BFGS: 102 14:46:21 -313.789675 19.600061 BFGS: 103 14:46:21 -315.334822 19.738013 BFGS: 104 14:46:21 -316.827290 19.855390 BFGS: 105 14:46:22 -318.275924 19.941115 BFGS: 106 14:46:22 -319.695964 20.005362 BFGS: 107 14:46:22 -321.088319 20.038205 BFGS: 108 14:46:22 -322.468463 20.053633 BFGS: 109 14:46:22 -323.832962 20.042241 BFGS: 110 14:46:23 -325.195568 20.014291 BFGS: 111 14:46:23 -326.553326 19.969252 BFGS: 112 14:46:23 -327.907592 19.885332 BFGS: 113 14:46:23 -329.251737 19.775999 BFGS: 114 14:46:23 -330.589845 19.636176 BFGS: 115 14:46:24 -331.909486 19.461664 BFGS: 116 14:46:24 -333.214215 19.252117 BFGS: 117 14:46:24 -334.489804 19.008398 BFGS: 118 14:46:24 -335.744344 18.847895 BFGS: 119 14:46:24 -336.959989 18.856972 BFGS: 120 14:46:25 -338.157149 18.907295 BFGS: 121 14:46:25 -339.309827 18.909711 BFGS: 122 14:46:25 -340.442470 18.952300 BFGS: 123 14:46:25 -341.533798 18.952830 BFGS: 124 14:46:26 -342.602982 18.981118 BFGS: 125 14:46:26 -343.637224 18.960176 BFGS: 126 14:46:26 -344.651989 18.959457 BFGS: 127 14:46:26 -345.641254 18.920966 BFGS: 128 14:46:26 -346.615184 18.896444 BFGS: 129 14:46:27 -347.570790 18.812034 BFGS: 130 14:46:27 -348.520093 18.732507 BFGS: 131 14:46:27 -349.461380 18.599386 BFGS: 132 14:46:27 -350.405105 19.281716 BFGS: 133 14:46:27 -351.351673 20.123257 BFGS: 134 14:46:28 -352.311180 20.980038 BFGS: 135 14:46:28 -353.282603 21.829893 BFGS: 136 14:46:28 -354.274804 22.714231 BFGS: 137 14:46:28 -355.285634 23.576021 BFGS: 138 14:46:28 -356.320463 24.484615 BFGS: 139 14:46:28 -357.378852 25.357830 BFGS: 140 14:46:28 -358.464643 26.273725 BFGS: 141 14:46:28 -359.573234 27.142786 BFGS: 142 14:46:28 -360.709218 28.022824 BFGS: 143 14:46:28 -361.866474 28.849349 BFGS: 144 14:46:28 -363.045815 29.653929 BFGS: 145 14:46:28 -364.246164 30.394930 BFGS: 146 14:46:29 -365.466911 31.064520 BFGS: 147 14:46:29 -366.706075 31.678834 BFGS: 148 14:46:29 -367.965310 32.181489 BFGS: 149 14:46:29 -369.241392 32.622633 BFGS: 150 14:46:30 -370.534150 32.914133 BFGS: 151 14:46:30 -371.840976 33.160734 BFGS: 152 14:46:30 -373.162633 33.205059 BFGS: 153 14:46:30 -374.497103 33.205894 BFGS: 154 14:46:30 -375.843793 32.973623 BFGS: 155 14:46:31 -377.203075 32.702241 BFGS: 156 14:46:31 -378.573579 32.160155 BFGS: 157 14:46:31 -379.957574 31.598453 BFGS: 158 14:46:31 -381.355386 30.710134 BFGS: 159 14:46:31 -382.777302 29.813545 BFGS: 160 14:46:32 -384.210784 28.542076 BFGS: 161 14:46:32 -385.673780 27.325308 BFGS: 162 14:46:32 -387.142995 25.667457 BFGS: 163 14:46:32 -388.657397 24.114897 BFGS: 164 14:46:32 -390.172225 22.155685 BFGS: 165 14:46:32 -391.729212 22.383490 BFGS: 166 14:46:33 -393.296547 22.396190 BFGS: 167 14:46:33 -394.899773 22.950465 BFGS: 168 14:46:33 -396.508030 22.879550 BFGS: 169 14:46:34 -398.139955 22.970526 BFGS: 170 14:46:34 -399.784523 22.894092 BFGS: 171 14:46:34 -401.435773 23.380095 BFGS: 172 14:46:35 -403.092366 23.955784 BFGS: 173 14:46:35 -404.746200 24.368422 BFGS: 174 14:46:35 -406.404571 24.827918 BFGS: 175 14:46:35 -408.055667 25.149047 BFGS: 176 14:46:36 -409.705754 25.509829 BFGS: 177 14:46:36 -411.351565 26.199516 BFGS: 178 14:46:36 -413.002098 26.976571 BFGS: 179 14:46:36 -414.652838 27.769744 BFGS: 180 14:46:36 -416.322964 29.258585 BFGS: 181 14:46:37 -418.014193 31.502715 BFGS: 182 14:46:37 -419.765707 33.703169 BFGS: 183 14:46:37 -421.580826 35.870107 BFGS: 184 14:46:38 -423.528401 37.920432 BFGS: 185 14:46:38 -425.577056 39.868251 BFGS: 186 14:46:38 -427.823467 41.628718 BFGS: 187 14:46:39 -430.163348 43.226186 BFGS: 188 14:46:39 -432.590633 44.463436 BFGS: 189 14:46:39 -434.905845 45.432718 BFGS: 190 14:46:40 -437.093784 45.962240 BFGS: 191 14:46:40 -439.282289 46.205283 BFGS: 192 14:46:40 -441.403465 46.064802 BFGS: 193 14:46:41 -443.557758 45.451770 BFGS: 194 14:46:41 -445.684045 44.500980 BFGS: 195 14:46:42 -447.828651 43.777210 BFGS: 196 14:46:42 -449.942737 43.175751 BFGS: 197 14:46:42 -452.042038 42.394077 BFGS: 198 14:46:43 -454.088388 41.413894 BFGS: 199 14:46:43 -456.091114 40.325055 BFGS: 200 14:46:43 -458.032036 39.144365 BFGS: 201 14:46:44 -459.917166 37.938811 BFGS: 202 14:46:44 -461.749322 36.739622 BFGS: 203 14:46:44 -463.535506 35.584700 BFGS: 204 14:46:44 -465.288790 34.487444 BFGS: 205 14:46:45 -467.019314 33.471846 BFGS: 206 14:46:45 -468.736668 32.533720 BFGS: 207 14:46:45 -470.451045 31.676640 BFGS: 208 14:46:45 -472.170721 30.894257 BFGS: 209 14:46:46 -473.899184 30.182052 BFGS: 210 14:46:46 -475.647219 29.517891 BFGS: 211 14:46:46 -477.411966 28.902291 BFGS: 212 14:46:46 -479.191842 28.324122 BFGS: 213 14:46:46 -480.984652 27.776657 BFGS: 214 14:46:47 -482.753505 27.257250 BFGS: 215 14:46:47 -484.482917 26.756514 BFGS: 216 14:46:47 -486.176147 26.267607 BFGS: 217 14:46:47 -487.834159 25.782485 BFGS: 218 14:46:48 -489.454857 25.287864 BFGS: 219 14:46:48 -491.036259 24.787018 BFGS: 220 14:46:48 -492.569506 24.290754 BFGS: 221 14:46:49 -494.051203 23.819999 BFGS: 222 14:46:49 -495.387915 23.447353 BFGS: 223 14:46:49 -496.561522 23.231438 BFGS: 224 14:46:49 -497.576728 23.213017 BFGS: 225 14:46:50 -498.457095 23.396019 BFGS: 226 14:46:50 -499.237151 23.741136 BFGS: 227 14:46:50 -499.951659 24.186809 BFGS: 228 14:46:50 -500.627719 24.670538 BFGS: 229 14:46:50 -501.281836 25.145809 BFGS: 230 14:46:51 -501.923572 25.581843 BFGS: 231 14:46:51 -502.557164 25.960599 BFGS: 232 14:46:51 -503.183575 26.270672 BFGS: 233 14:46:51 -503.802412 26.507244 BFGS: 234 14:46:52 -504.412791 26.671551 BFGS: 235 14:46:52 -505.013476 26.761242 BFGS: 236 14:46:52 -505.604553 26.783105 BFGS: 237 14:46:52 -506.186631 26.746340 BFGS: 238 14:46:52 -506.761277 26.662324 BFGS: 239 14:46:53 -507.330474 26.535764 BFGS: 240 14:46:53 -507.896146 26.381856 BFGS: 241 14:46:53 -508.460814 26.200448 BFGS: 242 14:46:53 -509.026730 26.003192 BFGS: 243 14:46:54 -509.595660 25.796466 BFGS: 244 14:46:54 -510.169165 25.581654 BFGS: 245 14:46:54 -510.748167 25.362629 BFGS: 246 14:46:55 -511.333802 25.139303 BFGS: 247 14:46:55 -511.925910 24.912015 BFGS: 248 14:46:55 -512.525254 24.682203 BFGS: 249 14:46:55 -513.131764 24.451129 BFGS: 250 14:46:55 -513.745648 24.215088 BFGS: 251 14:46:56 -514.366922 23.976719 BFGS: 252 14:46:56 -514.995656 23.732283 BFGS: 253 14:46:56 -515.631608 23.486799 BFGS: 254 14:46:57 -516.274321 23.230355 BFGS: 255 14:46:57 -516.924189 22.970462 BFGS: 256 14:46:57 -517.581178 22.701750 BFGS: 257 14:46:57 -518.244953 22.685812 BFGS: 258 14:46:58 -518.915658 22.730758 BFGS: 259 14:46:58 -519.593575 22.756314 BFGS: 260 14:46:58 -520.278994 22.763306 BFGS: 261 14:46:58 -520.971397 22.754124 BFGS: 262 14:46:59 -521.672132 22.726558 BFGS: 263 14:46:59 -522.379767 22.682876 BFGS: 264 14:46:59 -523.096108 22.623538 BFGS: 265 14:47:00 -523.821041 22.548475 BFGS: 266 14:47:00 -524.555405 22.458884 BFGS: 267 14:47:00 -525.297918 22.354985 BFGS: 268 14:47:00 -526.050343 22.237817 BFGS: 269 14:47:00 -526.812864 22.108505 BFGS: 270 14:47:01 -527.585980 21.966018 BFGS: 271 14:47:01 -528.369909 21.813454 BFGS: 272 14:47:01 -529.165187 21.648258 BFGS: 273 14:47:01 -529.971773 21.472334 BFGS: 274 14:47:02 -530.789222 21.286124 BFGS: 275 14:47:02 -531.618230 21.091390 BFGS: 276 14:47:02 -532.458840 20.886791 BFGS: 277 14:47:02 -533.310608 20.676376 BFGS: 278 14:47:03 -534.173581 20.453761 BFGS: 279 14:47:03 -535.047115 20.222752 BFGS: 280 14:47:03 -535.930782 19.984622 BFGS: 281 14:47:04 -536.824063 19.739162 BFGS: 282 14:47:04 -537.725981 19.482182 BFGS: 283 14:47:04 -538.635739 19.214367 BFGS: 284 14:47:05 -539.553258 18.936083 BFGS: 285 14:47:05 -540.476757 18.647122 BFGS: 286 14:47:05 -541.404968 18.343607 BFGS: 287 14:47:05 -542.335773 18.023688 BFGS: 288 14:47:06 -543.269614 17.683452 BFGS: 289 14:47:06 -544.204914 17.323677 BFGS: 290 14:47:07 -545.139357 16.939125 BFGS: 291 14:47:07 -546.072259 16.525955 BFGS: 292 14:47:07 -547.000621 16.080828 BFGS: 293 14:47:07 -547.923567 15.599098 BFGS: 294 14:47:07 -548.838172 15.073525 BFGS: 295 14:47:08 -549.742680 14.492351 BFGS: 296 14:47:08 -550.632475 13.849198 BFGS: 297 14:47:08 -551.503149 13.132116 BFGS: 298 14:47:08 -552.349170 12.331393 BFGS: 299 14:47:08 -553.161995 11.437182 BFGS: 300 14:47:08 -553.934604 10.426041 BFGS: 301 14:47:09 -554.652370 9.288351 BFGS: 302 14:47:09 -555.295270 8.024206 BFGS: 303 14:47:09 -555.817899 6.755554 BFGS: 304 14:47:10 -556.051691 6.339288 BFGS: 305 14:47:10 -556.189300 6.218141 BFGS: 306 14:47:10 -556.361846 6.045327 BFGS: 307 14:47:10 -556.481940 5.802196 BFGS: 308 14:47:10 -556.557159 5.721079 BFGS: 309 14:47:11 -556.596070 5.660023 BFGS: 310 14:47:11 -556.615437 5.755325 BFGS: 311 14:47:11 -556.675279 6.392394 BFGS: 312 14:47:11 -556.715437 6.475435 BFGS: 313 14:47:12 -556.797570 6.397197 BFGS: 314 14:47:12 -556.838251 6.086593 BFGS: 315 14:47:12 -556.912780 5.403038 BFGS: 316 14:47:13 -556.981987 4.716986 BFGS: 317 14:47:13 -557.059775 4.099855 BFGS: 318 14:47:13 -557.135069 3.838691 BFGS: 319 14:47:13 -557.212840 3.578603 BFGS: 320 14:47:13 -557.295240 3.341599 BFGS: 321 14:47:14 -557.373957 3.177494 BFGS: 322 14:47:14 -557.456050 3.181674 BFGS: 323 14:47:14 -557.542910 3.219155 BFGS: 324 14:47:14 -557.598156 3.167327 BFGS: 325 14:47:15 -557.629833 3.114477 BFGS: 326 14:47:15 -557.645660 2.972925 BFGS: 327 14:47:15 -557.657201 2.742564 BFGS: 328 14:47:15 -557.668479 2.563004 BFGS: 329 14:47:16 -557.682896 2.599895 BFGS: 330 14:47:16 -557.699868 2.745593 BFGS: 331 14:47:16 -557.716045 2.469465 BFGS: 332 14:47:16 -557.726880 2.175664 BFGS: 333 14:47:17 -557.733134 2.047074 BFGS: 334 14:47:17 -557.738048 1.878347 BFGS: 335 14:47:17 -557.744746 1.748372 BFGS: 336 14:47:17 -557.757032 1.558673 BFGS: 337 14:47:18 -557.780287 1.486087 BFGS: 338 14:47:18 -557.813493 1.332521 BFGS: 339 14:47:18 -557.838948 0.974355 BFGS: 340 14:47:18 -557.847353 0.741677 BFGS: 341 14:47:19 -557.848465 0.696665 BFGS: 342 14:47:19 -557.848778 0.700528 BFGS: 343 14:47:19 -557.849147 0.721652 BFGS: 344 14:47:19 -557.849399 0.725541 BFGS: 345 14:47:20 -557.851279 0.814973 BFGS: 346 14:47:20 -557.853871 0.866418 BFGS: 347 14:47:20 -557.860711 0.854835 BFGS: 348 14:47:20 -557.868482 0.657917 BFGS: 349 14:47:21 -557.874958 0.237343 BFGS: 350 14:47:21 -557.876120 0.080394 BFGS: 351 14:47:21 -557.876221 0.019815 BFGS: 352 14:47:21 -557.876224 0.003291 BFGS: 353 14:47:21 -557.876224 0.000604 BFGS: 354 14:47:21 -557.876224 0.000182 BFGS: 355 14:47:21 -557.876224 0.000033 BFGS: 356 14:47:21 -557.876224 0.000005 BFGS: 357 14:47:21 -557.876224 0.000001 BFGS: 358 14:47:22 -557.876224 0.000000 BFGS: 359 14:47:22 -557.876224 0.000000 BFGS: 360 14:47:22 -557.876224 0.000000 BFGS: 361 14:47:22 -557.876224 0.000000 Minimization converged after 361 steps. Maximum force component: 9.463047110670753e-09 eV/Angstrom Maximum stress component: 6.082705728504447e-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 9.20602116e-17] [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([[5.3795758211707145, -3.275889210319763e-17, 2.347149678696765], [-2.8849136118253847e-18, 2.330353834643948, 2.858207443280517e-17], [-0.9165191601387194, 1.30643332710143e-17, 4.424015262363611]]) forces = [[-4.81954468e-09 -3.61496569e-09 -1.75764010e-09] [ 4.81954468e-09 -3.61496569e-09 1.75764010e-09] [-4.81954468e-09 -3.61496569e-09 -1.75764010e-09] [ 4.81954468e-09 -3.61496569e-09 1.75764010e-09] [ 2.28588857e-09 3.89964868e-09 9.23615526e-09] [-2.28588857e-09 3.89964868e-09 -9.23615526e-09] [ 2.28588857e-09 3.89964868e-09 9.23615526e-09] [-2.28588857e-09 3.89964868e-09 -9.23615526e-09] [-4.40004391e-09 9.46304711e-09 -4.54276194e-10] [ 4.40004391e-09 9.46304711e-09 4.54276194e-10] [-4.40004391e-09 9.46304711e-09 -4.54276194e-10] [ 4.40004391e-09 9.46304711e-09 4.54276194e-10] [ 5.33381953e-27 -4.30851265e-09 -5.28444340e-26] [ 5.33381953e-27 -4.30851265e-09 -5.28444340e-26] [-3.57177019e-09 -7.59346837e-09 -7.10813407e-10] [ 3.57177019e-09 -7.59346837e-09 7.10813407e-10] [-3.57177019e-09 -7.59346837e-09 -7.10813407e-10] [ 3.57177019e-09 -7.59346837e-09 7.10813407e-10]] stress = [-6.08270573e-10 -2.38403983e-10 -1.58325972e-10 1.89718350e-28 2.06271804e-10 -6.08381716e-28] energy per atom = -30.993123542901472 =============================================== 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.