element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 01:43:23 -76.138110 32.5417 BFGS: 1 01:43:23 -81.407039 16.8012 BFGS: 2 01:43:23 -85.578263 13.2312 BFGS: 3 01:43:23 -89.024698 13.6143 BFGS: 4 01:43:23 -91.198159 8.0305 BFGS: 5 01:43:23 -92.869773 5.3503 BFGS: 6 01:43:23 -94.364426 4.9902 BFGS: 7 01:43:23 -95.598545 5.9643 BFGS: 8 01:43:23 -96.652888 6.6722 BFGS: 9 01:43:23 -97.565465 7.0799 BFGS: 10 01:43:24 -98.423193 7.4621 BFGS: 11 01:43:24 -99.255882 7.7475 BFGS: 12 01:43:24 -100.090825 8.0309 BFGS: 13 01:43:24 -100.932810 8.2973 BFGS: 14 01:43:24 -101.774136 8.5482 BFGS: 15 01:43:24 -102.613564 8.7805 BFGS: 16 01:43:24 -103.449267 9.2407 BFGS: 17 01:43:24 -104.284085 9.6997 BFGS: 18 01:43:24 -105.123931 10.1356 BFGS: 19 01:43:24 -105.973120 10.5525 BFGS: 20 01:43:24 -106.835480 11.1315 BFGS: 21 01:43:24 -107.710445 12.9717 BFGS: 22 01:43:24 -108.590498 15.0548 BFGS: 23 01:43:24 -109.471562 17.4003 BFGS: 24 01:43:24 -110.348259 20.0162 BFGS: 25 01:43:24 -111.217149 22.8845 BFGS: 26 01:43:24 -112.075943 25.9720 BFGS: 27 01:43:24 -112.927628 29.2058 BFGS: 28 01:43:24 -113.778791 32.5433 BFGS: 29 01:43:24 -114.634798 36.0195 BFGS: 30 01:43:24 -115.479950 39.9536 BFGS: 31 01:43:24 -116.660076 42.1270 BFGS: 32 01:43:24 -118.355416 42.3368 BFGS: 33 01:43:24 -121.022318 38.6639 BFGS: 34 01:43:24 -124.295129 32.6474 BFGS: 35 01:43:24 -126.732169 25.7248 BFGS: 36 01:43:25 -130.137429 20.7460 BFGS: 37 01:43:25 -133.524508 16.2152 BFGS: 38 01:43:25 -136.826500 16.1060 BFGS: 39 01:43:25 -139.914186 16.5826 BFGS: 40 01:43:25 -142.696661 17.0858 BFGS: 41 01:43:25 -145.242684 17.4657 BFGS: 42 01:43:25 -147.683988 17.7510 BFGS: 43 01:43:25 -150.091276 19.2323 BFGS: 44 01:43:25 -152.473213 23.1716 BFGS: 45 01:43:25 -154.799053 27.0858 BFGS: 46 01:43:25 -157.017193 30.5536 BFGS: 47 01:43:25 -159.043856 33.0152 BFGS: 48 01:43:25 -160.819951 34.2995 BFGS: 49 01:43:25 -162.497106 34.8550 BFGS: 50 01:43:25 -164.144951 35.0678 BFGS: 51 01:43:25 -165.791221 35.1390 BFGS: 52 01:43:25 -167.438383 35.1488 BFGS: 53 01:43:25 -169.086314 35.0947 BFGS: 54 01:43:25 -170.734723 35.0321 BFGS: 55 01:43:25 -172.384322 35.9223 BFGS: 56 01:43:25 -174.036747 36.8110 BFGS: 57 01:43:26 -175.695092 37.6737 BFGS: 58 01:43:26 -177.358455 38.5129 BFGS: 59 01:43:26 -179.033052 39.2112 BFGS: 60 01:43:26 -180.707464 39.8634 BFGS: 61 01:43:26 -182.407894 39.9804 BFGS: 62 01:43:26 -184.088246 40.3007 BFGS: 63 01:43:26 -185.814213 39.8271 BFGS: 64 01:43:26 -187.539809 39.3362 BFGS: 65 01:43:26 -189.289812 38.5379 BFGS: 66 01:43:26 -191.052463 37.5821 BFGS: 67 01:43:26 -192.819311 36.5075 BFGS: 68 01:43:26 -194.585024 36.3546 BFGS: 69 01:43:26 -196.348952 37.5783 BFGS: 70 01:43:26 -198.103826 38.8893 BFGS: 71 01:43:26 -199.848353 39.8537 BFGS: 72 01:43:26 -201.576271 41.1669 BFGS: 73 01:43:26 -203.297361 41.9578 BFGS: 74 01:43:27 -204.999724 43.2567 BFGS: 75 01:43:27 -206.689446 44.1077 BFGS: 76 01:43:27 -208.360751 45.2200 BFGS: 77 01:43:27 -210.010400 46.0929 BFGS: 78 01:43:27 -211.644461 46.9653 BFGS: 79 01:43:27 -213.250186 47.5990 BFGS: 80 01:43:27 -214.846104 48.0487 BFGS: 81 01:43:27 -216.410365 48.1049 BFGS: 82 01:43:27 -217.973358 47.8477 BFGS: 83 01:43:27 -219.503740 47.0846 BFGS: 84 01:43:27 -221.051198 46.0181 BFGS: 85 01:43:27 -222.579378 44.5303 BFGS: 86 01:43:27 -224.156277 42.9200 BFGS: 87 01:43:27 -225.702628 41.1724 BFGS: 88 01:43:27 -227.217574 39.4872 BFGS: 89 01:43:28 -228.733612 37.7551 BFGS: 90 01:43:28 -230.247948 36.0208 BFGS: 91 01:43:28 -231.753877 34.2898 BFGS: 92 01:43:28 -233.218813 32.5757 BFGS: 93 01:43:28 -234.663043 31.3424 BFGS: 94 01:43:28 -236.162465 32.3298 BFGS: 95 01:43:28 -237.667393 33.0722 BFGS: 96 01:43:28 -239.186177 33.7960 BFGS: 97 01:43:28 -240.655815 34.3810 BFGS: 98 01:43:28 -242.075104 34.9495 BFGS: 99 01:43:28 -243.416801 35.4734 BFGS: 100 01:43:28 -244.686032 35.9416 BFGS: 101 01:43:29 -245.922402 36.5252 BFGS: 102 01:43:29 -247.113905 36.9511 BFGS: 103 01:43:29 -248.331116 37.6046 BFGS: 104 01:43:29 -249.534761 38.0928 BFGS: 105 01:43:29 -250.776133 38.6260 BFGS: 106 01:43:29 -252.031716 39.1375 BFGS: 107 01:43:29 -253.318944 39.4836 BFGS: 108 01:43:29 -254.642598 39.8566 BFGS: 109 01:43:29 -256.029094 39.8392 BFGS: 110 01:43:29 -257.565973 39.8524 BFGS: 111 01:43:29 -259.430799 38.3594 BFGS: 112 01:43:29 -261.508614 36.5363 BFGS: 113 01:43:29 -263.774857 32.5125 BFGS: 114 01:43:30 -266.125385 32.0841 BFGS: 115 01:43:30 -268.603740 33.4400 BFGS: 116 01:43:30 -270.891234 31.8651 BFGS: 117 01:43:30 -272.471307 32.4598 BFGS: 118 01:43:30 -273.775055 33.5834 BFGS: 119 01:43:30 -274.921628 32.8633 BFGS: 120 01:43:30 -275.987379 32.7682 BFGS: 121 01:43:30 -277.015384 31.1994 BFGS: 122 01:43:30 -277.990767 31.9351 BFGS: 123 01:43:30 -278.935914 30.8736 BFGS: 124 01:43:30 -279.874591 30.6857 BFGS: 125 01:43:30 -280.815899 30.2506 BFGS: 126 01:43:30 -281.774283 29.9706 BFGS: 127 01:43:31 -282.757728 29.6592 BFGS: 128 01:43:31 -283.774649 29.3747 BFGS: 129 01:43:31 -284.833318 29.0493 BFGS: 130 01:43:31 -285.941097 28.6608 BFGS: 131 01:43:31 -287.090737 28.1958 BFGS: 132 01:43:31 -288.269354 27.6380 BFGS: 133 01:43:31 -289.477861 27.2539 BFGS: 134 01:43:31 -290.722357 26.8482 BFGS: 135 01:43:31 -292.012142 26.2294 BFGS: 136 01:43:31 -293.355684 25.3927 BFGS: 137 01:43:31 -294.770762 24.3238 BFGS: 138 01:43:31 -296.268507 23.0238 BFGS: 139 01:43:31 -297.856512 22.2238 BFGS: 140 01:43:32 -299.533783 22.0397 BFGS: 141 01:43:32 -301.280041 22.6236 BFGS: 142 01:43:32 -303.053385 23.2913 BFGS: 143 01:43:32 -304.801745 24.0427 BFGS: 144 01:43:32 -306.489564 24.7919 BFGS: 145 01:43:32 -308.081335 25.3770 BFGS: 146 01:43:32 -309.552095 25.6261 BFGS: 147 01:43:32 -310.871605 25.2546 BFGS: 148 01:43:32 -312.028003 23.8960 BFGS: 149 01:43:32 -313.060398 20.8869 BFGS: 150 01:43:32 -313.985581 16.8687 BFGS: 151 01:43:32 -314.928750 18.5181 BFGS: 152 01:43:32 -315.743298 19.0906 BFGS: 153 01:43:33 -316.837102 19.6285 BFGS: 154 01:43:33 -318.236151 19.2754 BFGS: 155 01:43:33 -319.631938 18.5617 BFGS: 156 01:43:33 -320.802293 17.7067 BFGS: 157 01:43:33 -321.777951 17.6022 BFGS: 158 01:43:33 -322.726046 18.9109 BFGS: 159 01:43:33 -323.600545 20.1944 BFGS: 160 01:43:33 -324.462539 21.5674 BFGS: 161 01:43:33 -325.282120 22.6051 BFGS: 162 01:43:33 -326.109710 24.2731 BFGS: 163 01:43:33 -326.830142 25.0852 BFGS: 164 01:43:34 -327.566168 28.4597 BFGS: 165 01:43:34 -328.148622 28.7273 BFGS: 166 01:43:34 -328.780085 31.1961 BFGS: 167 01:43:34 -329.384230 31.7832 BFGS: 168 01:43:34 -329.908545 31.3010 BFGS: 169 01:43:34 -330.755552 31.6623 BFGS: 170 01:43:34 -331.615371 25.9562 BFGS: 171 01:43:34 -332.792715 21.3081 BFGS: 172 01:43:34 -333.954316 19.7336 BFGS: 173 01:43:34 -335.057119 19.9093 BFGS: 174 01:43:34 -336.258233 17.7299 BFGS: 175 01:43:34 -337.437550 14.2050 BFGS: 176 01:43:35 -338.428001 14.5863 BFGS: 177 01:43:35 -339.364058 14.5106 BFGS: 178 01:43:35 -340.199873 14.3838 BFGS: 179 01:43:35 -340.927867 14.3181 BFGS: 180 01:43:35 -341.687283 13.9170 BFGS: 181 01:43:35 -342.287772 13.5640 BFGS: 182 01:43:35 -342.821636 13.2014 BFGS: 183 01:43:35 -343.328244 12.9936 BFGS: 184 01:43:35 -343.807367 13.3299 BFGS: 185 01:43:35 -344.269965 13.6172 BFGS: 186 01:43:36 -344.711801 13.8775 BFGS: 187 01:43:36 -345.140298 14.0446 BFGS: 188 01:43:36 -345.552979 14.1574 BFGS: 189 01:43:36 -345.954375 14.1835 BFGS: 190 01:43:36 -346.343334 14.1636 BFGS: 191 01:43:36 -346.723149 14.0701 BFGS: 192 01:43:36 -347.092345 13.9377 BFGS: 193 01:43:36 -347.453854 13.7535 BFGS: 194 01:43:36 -347.807063 13.5414 BFGS: 195 01:43:36 -348.152374 13.2703 BFGS: 196 01:43:36 -348.488711 12.9671 BFGS: 197 01:43:37 -348.814981 12.5900 BFGS: 198 01:43:37 -349.129099 12.1433 BFGS: 199 01:43:37 -349.428640 11.5785 BFGS: 200 01:43:37 -349.707963 10.8468 BFGS: 201 01:43:37 -349.961359 10.2613 BFGS: 202 01:43:37 -350.181983 10.1664 BFGS: 203 01:43:37 -350.363589 10.0481 BFGS: 204 01:43:37 -350.511332 9.8028 BFGS: 205 01:43:37 -350.624881 9.5359 BFGS: 206 01:43:37 -350.849030 9.1587 BFGS: 207 01:43:38 -350.996869 9.6053 BFGS: 208 01:43:38 -351.063347 10.0982 BFGS: 209 01:43:38 -351.085233 10.2484 BFGS: 210 01:43:38 -351.110152 10.2101 BFGS: 211 01:43:38 -351.184695 10.3403 BFGS: 212 01:43:38 -351.240426 10.8725 BFGS: 213 01:43:38 -351.332418 11.3717 BFGS: 214 01:43:38 -351.432867 12.5987 BFGS: 215 01:43:38 -351.597264 13.3864 BFGS: 216 01:43:38 -351.814062 14.4123 BFGS: 217 01:43:39 -352.044235 14.2520 BFGS: 218 01:43:39 -352.252951 13.8159 BFGS: 219 01:43:39 -352.437019 13.8404 BFGS: 220 01:43:39 -352.652606 13.0595 BFGS: 221 01:43:39 -352.907151 12.0952 BFGS: 222 01:43:39 -353.191373 10.7937 BFGS: 223 01:43:39 -353.474438 9.8747 BFGS: 224 01:43:39 -353.770549 9.4016 BFGS: 225 01:43:39 -354.070067 9.2697 BFGS: 226 01:43:40 -354.354836 8.7337 BFGS: 227 01:43:40 -354.624021 8.2481 BFGS: 228 01:43:40 -354.873351 8.1489 BFGS: 229 01:43:40 -355.102917 8.3282 BFGS: 230 01:43:40 -355.323163 8.6540 BFGS: 231 01:43:40 -355.532380 8.9179 BFGS: 232 01:43:40 -355.741340 9.1780 BFGS: 233 01:43:40 -355.948128 9.3711 BFGS: 234 01:43:40 -356.162528 9.5583 BFGS: 235 01:43:41 -356.382994 9.7113 BFGS: 236 01:43:41 -356.618439 9.8551 BFGS: 237 01:43:41 -356.862886 9.9896 BFGS: 238 01:43:41 -357.201785 10.0966 BFGS: 239 01:43:41 -357.546878 10.1885 BFGS: 240 01:43:41 -357.936409 10.2639 BFGS: 241 01:43:41 -358.367463 10.2692 BFGS: 242 01:43:41 -358.842696 10.2084 BFGS: 243 01:43:41 -359.365507 10.5875 BFGS: 244 01:43:42 -359.930134 11.0253 BFGS: 245 01:43:42 -360.533886 11.4440 BFGS: 246 01:43:42 -361.165535 11.8352 BFGS: 247 01:43:42 -361.815725 12.1436 BFGS: 248 01:43:42 -362.469667 12.3848 BFGS: 249 01:43:42 -363.113926 12.4780 BFGS: 250 01:43:42 -363.733752 12.4973 BFGS: 251 01:43:42 -364.337535 12.3540 BFGS: 252 01:43:42 -364.892065 12.0188 BFGS: 253 01:43:43 -365.431813 11.4926 BFGS: 254 01:43:43 -365.917838 10.7709 BFGS: 255 01:43:43 -366.390428 9.8068 BFGS: 256 01:43:43 -366.792276 9.4240 BFGS: 257 01:43:43 -367.182750 9.6663 BFGS: 258 01:43:43 -367.481913 10.4139 BFGS: 259 01:43:43 -367.791369 11.0269 BFGS: 260 01:43:44 -368.021826 12.1213 BFGS: 261 01:43:44 -368.278726 13.0568 BFGS: 262 01:43:44 -368.502075 14.1705 BFGS: 263 01:43:44 -368.747072 15.1022 BFGS: 264 01:43:44 -368.988311 15.9811 BFGS: 265 01:43:44 -369.248375 16.6070 BFGS: 266 01:43:44 -369.495905 17.1689 BFGS: 267 01:43:44 -369.759634 17.4213 BFGS: 268 01:43:45 -369.994024 17.7429 BFGS: 269 01:43:45 -370.239439 17.7452 BFGS: 270 01:43:45 -370.451015 17.9818 BFGS: 271 01:43:45 -370.672266 17.9766 BFGS: 272 01:43:45 -370.870834 18.2320 BFGS: 273 01:43:45 -371.073467 18.5164 BFGS: 274 01:43:45 -371.272360 19.4152 BFGS: 275 01:43:46 -371.476098 20.2611 BFGS: 276 01:43:46 -371.681762 20.9917 BFGS: 277 01:43:46 -371.897625 21.6249 BFGS: 278 01:43:46 -372.130296 22.1158 BFGS: 279 01:43:46 -372.397158 22.4397 BFGS: 280 01:43:46 -372.732969 22.5075 BFGS: 281 01:43:46 -373.210541 22.2129 BFGS: 282 01:43:46 -373.999670 22.3662 BFGS: 283 01:43:47 -375.438214 22.9341 BFGS: 284 01:43:47 -376.638970 22.1668 BFGS: 285 01:43:47 -377.454258 20.7078 BFGS: 286 01:43:47 -378.175969 20.7365 BFGS: 287 01:43:47 -378.786341 19.2661 BFGS: 288 01:43:47 -379.404452 19.4248 BFGS: 289 01:43:47 -379.973187 18.9453 BFGS: 290 01:43:48 -380.530394 18.8978 BFGS: 291 01:43:48 -381.068294 18.8885 BFGS: 292 01:43:48 -381.586889 18.9943 BFGS: 293 01:43:48 -382.087102 19.2093 BFGS: 294 01:43:48 -382.563546 19.4809 BFGS: 295 01:43:48 -383.022273 19.8821 BFGS: 296 01:43:49 -383.455628 20.3200 BFGS: 297 01:43:49 -383.877980 20.8733 BFGS: 298 01:43:49 -384.267710 21.4323 BFGS: 299 01:43:49 -384.671847 22.0435 BFGS: 300 01:43:49 -384.992654 22.6776 BFGS: 301 01:43:49 -385.354733 22.8807 BFGS: 302 01:43:49 -385.656907 23.0855 BFGS: 303 01:43:50 -385.992278 21.8776 BFGS: 304 01:43:50 -386.222088 21.3623 BFGS: 305 01:43:50 -386.417542 20.6011 BFGS: 306 01:43:50 -386.582667 19.9016 BFGS: 307 01:43:50 -386.720089 18.9801 BFGS: 308 01:43:50 -386.829699 18.0167 BFGS: 309 01:43:50 -386.918530 16.8293 BFGS: 310 01:43:51 -387.006039 15.5715 BFGS: 311 01:43:51 -387.130092 14.7827 BFGS: 312 01:43:51 -387.407408 15.5904 BFGS: 313 01:43:51 -387.874757 16.7314 BFGS: 314 01:43:51 -388.459217 16.7358 BFGS: 315 01:43:51 -388.963929 16.4670 BFGS: 316 01:43:52 -389.445107 15.3449 BFGS: 317 01:43:52 -389.960775 14.1176 BFGS: 318 01:43:52 -390.553253 12.1857 BFGS: 319 01:43:52 -391.217652 9.9903 BFGS: 320 01:43:52 -391.964334 8.5820 BFGS: 321 01:43:52 -392.699776 6.0446 BFGS: 322 01:43:52 -393.021447 5.0436 BFGS: 323 01:43:53 -393.223441 4.7201 BFGS: 324 01:43:53 -393.324870 2.9771 BFGS: 325 01:43:53 -393.355461 1.7680 BFGS: 326 01:43:53 -393.360927 1.6259 BFGS: 327 01:43:53 -393.363111 1.7173 BFGS: 328 01:43:53 -393.364422 1.9528 BFGS: 329 01:43:53 -393.365226 1.9916 BFGS: 330 01:43:54 -393.365985 2.0421 BFGS: 331 01:43:54 -393.366503 2.0812 BFGS: 332 01:43:54 -393.366710 2.0798 BFGS: 333 01:43:54 -393.366819 2.0864 BFGS: 334 01:43:54 -393.366858 2.0844 BFGS: 335 01:43:54 -393.366896 2.0981 BFGS: 336 01:43:55 -393.366912 2.0964 BFGS: 337 01:43:55 -393.366955 2.1097 BFGS: 338 01:43:55 -393.367029 2.1254 BFGS: 339 01:43:55 -393.367149 2.1430 BFGS: 340 01:43:55 -393.367346 2.1536 BFGS: 341 01:43:55 -393.367680 2.1500 BFGS: 342 01:43:55 -393.368300 2.1242 BFGS: 343 01:43:56 -393.369594 2.0647 BFGS: 344 01:43:56 -393.372530 1.9504 BFGS: 345 01:43:56 -393.379379 1.7500 BFGS: 346 01:43:56 -393.394631 1.4492 BFGS: 347 01:43:56 -393.423554 1.2774 BFGS: 348 01:43:56 -393.462228 1.0909 BFGS: 349 01:43:56 -393.489046 0.7564 BFGS: 350 01:43:57 -393.496339 0.3083 BFGS: 351 01:43:57 -393.497146 0.0854 BFGS: 352 01:43:57 -393.497195 0.0331 BFGS: 353 01:43:57 -393.497202 0.0087 BFGS: 354 01:43:57 -393.497203 0.0019 BFGS: 355 01:43:57 -393.497203 0.0005 BFGS: 356 01:43:58 -393.497203 0.0001 BFGS: 357 01:43:58 -393.497203 0.0000 BFGS: 358 01:43:58 -393.497203 0.0000 BFGS: 359 01:43:58 -393.497203 0.0000 BFGS: 360 01:43:58 -393.497203 0.0000 BFGS: 361 01:43:58 -393.497203 0.0000 BFGS: 362 01:43:58 -393.497203 0.0000 Minimization converged after 362 steps. Maximum force component: 7.86949854564811e-09 eV/Angstrom Maximum stress component: 9.031482265223114e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[9.73835003e-01 1.00000000e+00 7.46366697e-02] [9.73835003e-01 1.35975675e-11 5.74636670e-01] [9.73835003e-01 5.00000000e-01 6.55547509e-01] [9.73835003e-01 5.00000000e-01 1.55547509e-01] [4.73835003e-01 5.00000000e-01 5.74636670e-01] [4.73835003e-01 5.00000000e-01 7.46366697e-02] [4.73835003e-01 1.00000000e+00 4.93725830e-01] [4.73835003e-01 1.74269488e-11 9.93725830e-01] [9.73835003e-01 5.00000000e-01 9.10686799e-01] [9.73835003e-01 5.00000000e-01 4.10686799e-01] [4.73835003e-01 7.74316826e-12 2.38586541e-01] [4.73835003e-01 1.00000000e+00 7.38586541e-01]] cellpar = Cell([[8.114111460887155, 3.1084377829989674e-17, -0.9889419193073102], [2.8380993755359125e-17, 2.239325070819103, 9.88969720038465e-18], [-7.244592501610282, -2.5850005889674885e-17, 3.052558538778067]]) forces = [[-3.28979210e-09 4.01228736e-09 1.05463443e-09] [-3.28979210e-09 -4.01228736e-09 1.05463443e-09] [ 1.85125167e-09 4.43280133e-10 1.97061276e-09] [ 1.85125167e-09 -4.43280133e-10 1.97061276e-09] [-6.94253924e-09 5.36504777e-09 -3.12123186e-09] [-6.94253924e-09 -5.36504777e-09 -3.12123186e-09] [ 2.92692635e-10 1.21400859e-09 2.01893852e-10] [ 2.92692635e-10 -1.21400859e-09 2.01893852e-10] [ 7.86949855e-09 3.18255321e-09 4.34888493e-09] [ 7.86949855e-09 -3.18255321e-09 4.34888493e-09] [ 2.18885013e-10 -1.13576629e-09 -4.45477763e-09] [ 2.18885013e-10 1.13576629e-09 -4.45477763e-09]] stress = [-2.28466579e-11 9.03148227e-10 5.61589601e-10 -7.96838471e-26 -6.14221301e-10 9.81176771e-26] energy per atom = -32.79143361935731 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_7_4a_2a, while relaxed is A2B_tP6_129_bc_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.