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 13:58:12 -76.138110 32.541663 BFGS: 1 13:58:12 -81.407039 16.801179 BFGS: 2 13:58:12 -85.578263 13.231230 BFGS: 3 13:58:12 -89.024698 13.614283 BFGS: 4 13:58:12 -91.198159 8.030516 BFGS: 5 13:58:13 -92.869773 5.350282 BFGS: 6 13:58:13 -94.364426 4.990246 BFGS: 7 13:58:13 -95.598545 5.964305 BFGS: 8 13:58:13 -96.652888 6.672181 BFGS: 9 13:58:13 -97.565465 7.079893 BFGS: 10 13:58:13 -98.423193 7.462102 BFGS: 11 13:58:13 -99.255882 7.747488 BFGS: 12 13:58:13 -100.090825 8.030896 BFGS: 13 13:58:13 -100.932810 8.297294 BFGS: 14 13:58:13 -101.774136 8.548214 BFGS: 15 13:58:13 -102.613564 8.780540 BFGS: 16 13:58:14 -103.449267 9.240747 BFGS: 17 13:58:14 -104.284085 9.699724 BFGS: 18 13:58:14 -105.123931 10.135630 BFGS: 19 13:58:14 -105.973120 10.552492 BFGS: 20 13:58:14 -106.835480 11.131530 BFGS: 21 13:58:14 -107.710445 12.971669 BFGS: 22 13:58:14 -108.590498 15.054817 BFGS: 23 13:58:14 -109.471562 17.400330 BFGS: 24 13:58:14 -110.348259 20.016207 BFGS: 25 13:58:14 -111.217149 22.884503 BFGS: 26 13:58:14 -112.075943 25.971964 BFGS: 27 13:58:15 -112.927628 29.205784 BFGS: 28 13:58:15 -113.778791 32.543314 BFGS: 29 13:58:15 -114.634798 36.019486 BFGS: 30 13:58:15 -115.479950 39.953552 BFGS: 31 13:58:15 -116.660076 42.126976 BFGS: 32 13:58:15 -118.355416 42.336848 BFGS: 33 13:58:15 -121.022318 38.663880 BFGS: 34 13:58:15 -124.295129 32.647396 BFGS: 35 13:58:15 -126.732169 25.724796 BFGS: 36 13:58:15 -130.137429 20.746042 BFGS: 37 13:58:15 -133.524508 16.215168 BFGS: 38 13:58:15 -136.826500 16.105963 BFGS: 39 13:58:15 -139.914186 16.582631 BFGS: 40 13:58:15 -142.696661 17.085756 BFGS: 41 13:58:16 -145.242684 17.465668 BFGS: 42 13:58:16 -147.683988 17.751005 BFGS: 43 13:58:16 -150.091276 19.232277 BFGS: 44 13:58:16 -152.473213 23.171610 BFGS: 45 13:58:16 -154.799053 27.085819 BFGS: 46 13:58:16 -157.017193 30.553607 BFGS: 47 13:58:16 -159.043856 33.015182 BFGS: 48 13:58:16 -160.819951 34.299517 BFGS: 49 13:58:16 -162.497106 34.855047 BFGS: 50 13:58:16 -164.144951 35.067833 BFGS: 51 13:58:16 -165.791221 35.138982 BFGS: 52 13:58:17 -167.438383 35.148775 BFGS: 53 13:58:17 -169.086314 35.094682 BFGS: 54 13:58:17 -170.734723 35.032146 BFGS: 55 13:58:17 -172.384322 35.922338 BFGS: 56 13:58:17 -174.036747 36.810959 BFGS: 57 13:58:17 -175.695092 37.673739 BFGS: 58 13:58:17 -177.358455 38.512869 BFGS: 59 13:58:17 -179.033052 39.211188 BFGS: 60 13:58:17 -180.707464 39.863447 BFGS: 61 13:58:18 -182.407894 39.980378 BFGS: 62 13:58:18 -184.088246 40.300669 BFGS: 63 13:58:18 -185.814213 39.827123 BFGS: 64 13:58:18 -187.539809 39.336250 BFGS: 65 13:58:18 -189.289812 38.537942 BFGS: 66 13:58:18 -191.052463 37.582093 BFGS: 67 13:58:18 -192.819311 36.507466 BFGS: 68 13:58:18 -194.585024 36.354620 BFGS: 69 13:58:18 -196.348952 37.578330 BFGS: 70 13:58:18 -198.103826 38.889326 BFGS: 71 13:58:18 -199.848353 39.853712 BFGS: 72 13:58:19 -201.576271 41.166894 BFGS: 73 13:58:19 -203.297361 41.957784 BFGS: 74 13:58:19 -204.999724 43.256674 BFGS: 75 13:58:19 -206.689446 44.107744 BFGS: 76 13:58:19 -208.360751 45.219966 BFGS: 77 13:58:19 -210.010400 46.092853 BFGS: 78 13:58:19 -211.644461 46.965334 BFGS: 79 13:58:19 -213.250186 47.599011 BFGS: 80 13:58:19 -214.846104 48.048650 BFGS: 81 13:58:19 -216.410365 48.104877 BFGS: 82 13:58:19 -217.973358 47.847712 BFGS: 83 13:58:19 -219.503740 47.084594 BFGS: 84 13:58:20 -221.051198 46.018065 BFGS: 85 13:58:20 -222.579378 44.530271 BFGS: 86 13:58:20 -224.156277 42.919979 BFGS: 87 13:58:20 -225.702628 41.172438 BFGS: 88 13:58:20 -227.217574 39.487198 BFGS: 89 13:58:21 -228.733612 37.755125 BFGS: 90 13:58:21 -230.247948 36.020826 BFGS: 91 13:58:21 -231.753877 34.289849 BFGS: 92 13:58:21 -233.218813 32.575667 BFGS: 93 13:58:21 -234.663043 31.342414 BFGS: 94 13:58:21 -236.162465 32.329809 BFGS: 95 13:58:22 -237.667393 33.072217 BFGS: 96 13:58:22 -239.186177 33.796009 BFGS: 97 13:58:22 -240.655815 34.381014 BFGS: 98 13:58:22 -242.075104 34.949454 BFGS: 99 13:58:22 -243.416801 35.473388 BFGS: 100 13:58:22 -244.686032 35.941636 BFGS: 101 13:58:23 -245.922402 36.525166 BFGS: 102 13:58:23 -247.113905 36.951065 BFGS: 103 13:58:23 -248.331116 37.604606 BFGS: 104 13:58:23 -249.534761 38.092835 BFGS: 105 13:58:23 -250.776133 38.626040 BFGS: 106 13:58:24 -252.031716 39.137524 BFGS: 107 13:58:24 -253.318944 39.483593 BFGS: 108 13:58:24 -254.642598 39.856607 BFGS: 109 13:58:24 -256.029094 39.839235 BFGS: 110 13:58:24 -257.565973 39.852379 BFGS: 111 13:58:24 -259.430799 38.359440 BFGS: 112 13:58:24 -261.508614 36.536270 BFGS: 113 13:58:25 -263.774857 32.512459 BFGS: 114 13:58:25 -266.125385 32.084133 BFGS: 115 13:58:25 -268.603740 33.440044 BFGS: 116 13:58:25 -270.891234 31.865091 BFGS: 117 13:58:25 -272.471307 32.459767 BFGS: 118 13:58:25 -273.775055 33.583444 BFGS: 119 13:58:25 -274.921628 32.863289 BFGS: 120 13:58:25 -275.987379 32.768217 BFGS: 121 13:58:26 -277.015384 31.199367 BFGS: 122 13:58:26 -277.990767 31.935075 BFGS: 123 13:58:26 -278.935914 30.873625 BFGS: 124 13:58:26 -279.874591 30.685723 BFGS: 125 13:58:26 -280.815899 30.250649 BFGS: 126 13:58:26 -281.774283 29.970595 BFGS: 127 13:58:27 -282.757728 29.659207 BFGS: 128 13:58:27 -283.774649 29.374716 BFGS: 129 13:58:27 -284.833318 29.049296 BFGS: 130 13:58:27 -285.941097 28.660848 BFGS: 131 13:58:27 -287.090737 28.195777 BFGS: 132 13:58:28 -288.269354 27.637993 BFGS: 133 13:58:28 -289.477861 27.253945 BFGS: 134 13:58:28 -290.722357 26.848174 BFGS: 135 13:58:28 -292.012142 26.229385 BFGS: 136 13:58:28 -293.355684 25.392727 BFGS: 137 13:58:29 -294.770762 24.323793 BFGS: 138 13:58:29 -296.268507 23.023836 BFGS: 139 13:58:29 -297.856512 22.223755 BFGS: 140 13:58:29 -299.533783 22.039741 BFGS: 141 13:58:29 -301.280041 22.623557 BFGS: 142 13:58:29 -303.053385 23.291322 BFGS: 143 13:58:29 -304.801745 24.042703 BFGS: 144 13:58:29 -306.489564 24.791913 BFGS: 145 13:58:29 -308.081335 25.376988 BFGS: 146 13:58:30 -309.552095 25.626054 BFGS: 147 13:58:30 -310.871605 25.254565 BFGS: 148 13:58:30 -312.028003 23.895989 BFGS: 149 13:58:30 -313.060398 20.886884 BFGS: 150 13:58:30 -313.985581 16.868720 BFGS: 151 13:58:31 -314.928750 18.518148 BFGS: 152 13:58:31 -315.743298 19.090587 BFGS: 153 13:58:31 -316.837102 19.628548 BFGS: 154 13:58:31 -318.236151 19.275375 BFGS: 155 13:58:31 -319.631938 18.561687 BFGS: 156 13:58:32 -320.802293 17.706709 BFGS: 157 13:58:32 -321.777951 17.602175 BFGS: 158 13:58:32 -322.726046 18.910903 BFGS: 159 13:58:32 -323.600545 20.194372 BFGS: 160 13:58:32 -324.462539 21.567407 BFGS: 161 13:58:33 -325.282120 22.605064 BFGS: 162 13:58:33 -326.109710 24.273060 BFGS: 163 13:58:33 -326.830142 25.085194 BFGS: 164 13:58:33 -327.566168 28.459693 BFGS: 165 13:58:33 -328.148622 28.727346 BFGS: 166 13:58:34 -328.780085 31.196109 BFGS: 167 13:58:34 -329.384230 31.783184 BFGS: 168 13:58:34 -329.908545 31.301016 BFGS: 169 13:58:34 -330.755552 31.662301 BFGS: 170 13:58:34 -331.615371 25.956210 BFGS: 171 13:58:34 -332.792715 21.308090 BFGS: 172 13:58:35 -333.954316 19.733560 BFGS: 173 13:58:35 -335.057119 19.909285 BFGS: 174 13:58:35 -336.258233 17.729918 BFGS: 175 13:58:35 -337.437550 14.205020 BFGS: 176 13:58:35 -338.428001 14.586331 BFGS: 177 13:58:35 -339.364058 14.510575 BFGS: 178 13:58:35 -340.199873 14.383768 BFGS: 179 13:58:35 -340.927867 14.318105 BFGS: 180 13:58:36 -341.687283 13.916991 BFGS: 181 13:58:36 -342.287772 13.564043 BFGS: 182 13:58:36 -342.821636 13.201426 BFGS: 183 13:58:36 -343.328244 12.993641 BFGS: 184 13:58:36 -343.807367 13.329941 BFGS: 185 13:58:36 -344.269965 13.617229 BFGS: 186 13:58:36 -344.711801 13.877471 BFGS: 187 13:58:37 -345.140298 14.044576 BFGS: 188 13:58:37 -345.552979 14.157439 BFGS: 189 13:58:37 -345.954375 14.183497 BFGS: 190 13:58:37 -346.343334 14.163616 BFGS: 191 13:58:37 -346.723149 14.070060 BFGS: 192 13:58:37 -347.092345 13.937718 BFGS: 193 13:58:37 -347.453854 13.753509 BFGS: 194 13:58:37 -347.807063 13.541423 BFGS: 195 13:58:38 -348.152374 13.270294 BFGS: 196 13:58:38 -348.488711 12.967090 BFGS: 197 13:58:38 -348.814981 12.589968 BFGS: 198 13:58:38 -349.129099 12.143267 BFGS: 199 13:58:38 -349.428640 11.578474 BFGS: 200 13:58:38 -349.707963 10.846770 BFGS: 201 13:58:38 -349.961359 10.261344 BFGS: 202 13:58:38 -350.181983 10.166429 BFGS: 203 13:58:38 -350.363589 10.048108 BFGS: 204 13:58:39 -350.511332 9.802778 BFGS: 205 13:58:39 -350.624881 9.535935 BFGS: 206 13:58:39 -350.849030 9.158706 BFGS: 207 13:58:39 -350.996869 9.605289 BFGS: 208 13:58:39 -351.063347 10.098180 BFGS: 209 13:58:39 -351.085233 10.248428 BFGS: 210 13:58:39 -351.110152 10.210059 BFGS: 211 13:58:39 -351.184695 10.340294 BFGS: 212 13:58:40 -351.240426 10.872453 BFGS: 213 13:58:40 -351.332418 11.371740 BFGS: 214 13:58:40 -351.432867 12.598700 BFGS: 215 13:58:40 -351.597264 13.386388 BFGS: 216 13:58:40 -351.814062 14.412280 BFGS: 217 13:58:40 -352.044235 14.252029 BFGS: 218 13:58:40 -352.252951 13.815850 BFGS: 219 13:58:40 -352.437019 13.840418 BFGS: 220 13:58:41 -352.652606 13.059535 BFGS: 221 13:58:41 -352.907151 12.095232 BFGS: 222 13:58:41 -353.191373 10.793695 BFGS: 223 13:58:41 -353.474438 9.874731 BFGS: 224 13:58:41 -353.770549 9.401634 BFGS: 225 13:58:41 -354.070067 9.269711 BFGS: 226 13:58:41 -354.354836 8.733693 BFGS: 227 13:58:41 -354.624021 8.248070 BFGS: 228 13:58:42 -354.873351 8.148943 BFGS: 229 13:58:42 -355.102917 8.328184 BFGS: 230 13:58:42 -355.323163 8.654026 BFGS: 231 13:58:42 -355.532380 8.917867 BFGS: 232 13:58:42 -355.741340 9.177964 BFGS: 233 13:58:42 -355.948128 9.371143 BFGS: 234 13:58:42 -356.162528 9.558277 BFGS: 235 13:58:42 -356.382994 9.711252 BFGS: 236 13:58:42 -356.618439 9.855090 BFGS: 237 13:58:43 -356.862886 9.989605 BFGS: 238 13:58:43 -357.201785 10.096607 BFGS: 239 13:58:43 -357.546878 10.188510 BFGS: 240 13:58:43 -357.936409 10.263908 BFGS: 241 13:58:43 -358.367463 10.269216 BFGS: 242 13:58:43 -358.842696 10.208441 BFGS: 243 13:58:43 -359.365507 10.587505 BFGS: 244 13:58:43 -359.930134 11.025341 BFGS: 245 13:58:44 -360.533886 11.443997 BFGS: 246 13:58:44 -361.165535 11.835167 BFGS: 247 13:58:44 -361.815725 12.143640 BFGS: 248 13:58:44 -362.469667 12.384842 BFGS: 249 13:58:44 -363.113926 12.478012 BFGS: 250 13:58:44 -363.733752 12.497322 BFGS: 251 13:58:44 -364.337535 12.353988 BFGS: 252 13:58:45 -364.892065 12.018794 BFGS: 253 13:58:45 -365.431813 11.492649 BFGS: 254 13:58:45 -365.917838 10.770902 BFGS: 255 13:58:45 -366.390428 9.806754 BFGS: 256 13:58:45 -366.792276 9.423969 BFGS: 257 13:58:45 -367.182750 9.666346 BFGS: 258 13:58:46 -367.481913 10.413873 BFGS: 259 13:58:46 -367.791369 11.026850 BFGS: 260 13:58:46 -368.021826 12.121290 BFGS: 261 13:58:46 -368.278726 13.056817 BFGS: 262 13:58:46 -368.502075 14.170483 BFGS: 263 13:58:47 -368.747072 15.102162 BFGS: 264 13:58:47 -368.988311 15.981064 BFGS: 265 13:58:47 -369.248375 16.606953 BFGS: 266 13:58:47 -369.495905 17.168917 BFGS: 267 13:58:47 -369.759634 17.421327 BFGS: 268 13:58:48 -369.994024 17.742943 BFGS: 269 13:58:48 -370.239439 17.745242 BFGS: 270 13:58:48 -370.451015 17.981810 BFGS: 271 13:58:48 -370.672266 17.976583 BFGS: 272 13:58:48 -370.870834 18.231987 BFGS: 273 13:58:49 -371.073467 18.516379 BFGS: 274 13:58:49 -371.272360 19.415175 BFGS: 275 13:58:49 -371.476098 20.261069 BFGS: 276 13:58:49 -371.681762 20.991681 BFGS: 277 13:58:49 -371.897625 21.624855 BFGS: 278 13:58:50 -372.130296 22.115774 BFGS: 279 13:58:50 -372.397158 22.439669 BFGS: 280 13:58:50 -372.732969 22.507478 BFGS: 281 13:58:50 -373.210541 22.212865 BFGS: 282 13:58:50 -373.999670 22.366243 BFGS: 283 13:58:51 -375.438214 22.934086 BFGS: 284 13:58:51 -376.638970 22.166792 BFGS: 285 13:58:51 -377.454258 20.707831 BFGS: 286 13:58:51 -378.175969 20.736464 BFGS: 287 13:58:51 -378.786341 19.266054 BFGS: 288 13:58:52 -379.404452 19.424816 BFGS: 289 13:58:52 -379.973187 18.945287 BFGS: 290 13:58:52 -380.530394 18.897846 BFGS: 291 13:58:52 -381.068294 18.888471 BFGS: 292 13:58:52 -381.586889 18.994294 BFGS: 293 13:58:53 -382.087102 19.209255 BFGS: 294 13:58:53 -382.563546 19.480879 BFGS: 295 13:58:53 -383.022273 19.882095 BFGS: 296 13:58:53 -383.455628 20.319986 BFGS: 297 13:58:54 -383.877980 20.873310 BFGS: 298 13:58:54 -384.267710 21.432271 BFGS: 299 13:58:54 -384.671847 22.043468 BFGS: 300 13:58:54 -384.992654 22.677607 BFGS: 301 13:58:55 -385.354733 22.880724 BFGS: 302 13:58:55 -385.656907 23.085485 BFGS: 303 13:58:55 -385.992278 21.877601 BFGS: 304 13:58:55 -386.222088 21.362311 BFGS: 305 13:58:56 -386.417542 20.601080 BFGS: 306 13:58:56 -386.582667 19.901614 BFGS: 307 13:58:56 -386.720089 18.980084 BFGS: 308 13:58:56 -386.829699 18.016656 BFGS: 309 13:58:56 -386.918530 16.829299 BFGS: 310 13:58:57 -387.006039 15.571481 BFGS: 311 13:58:57 -387.130092 14.782715 BFGS: 312 13:58:57 -387.407408 15.590370 BFGS: 313 13:58:57 -387.874757 16.731431 BFGS: 314 13:58:57 -388.459217 16.735775 BFGS: 315 13:58:58 -388.963929 16.466965 BFGS: 316 13:58:58 -389.445107 15.344907 BFGS: 317 13:58:58 -389.960775 14.117565 BFGS: 318 13:58:58 -390.553253 12.185664 BFGS: 319 13:58:58 -391.217652 9.990269 BFGS: 320 13:58:59 -391.964334 8.582009 BFGS: 321 13:58:59 -392.699776 6.044582 BFGS: 322 13:58:59 -393.021447 5.043616 BFGS: 323 13:58:59 -393.223441 4.720067 BFGS: 324 13:58:59 -393.324870 2.977115 BFGS: 325 13:59:00 -393.355461 1.768025 BFGS: 326 13:59:00 -393.360927 1.625893 BFGS: 327 13:59:00 -393.363111 1.717281 BFGS: 328 13:59:00 -393.364422 1.952805 BFGS: 329 13:59:00 -393.365226 1.991607 BFGS: 330 13:59:01 -393.365985 2.042147 BFGS: 331 13:59:01 -393.366503 2.081163 BFGS: 332 13:59:01 -393.366710 2.079798 BFGS: 333 13:59:01 -393.366819 2.086377 BFGS: 334 13:59:01 -393.366858 2.084409 BFGS: 335 13:59:02 -393.366896 2.098062 BFGS: 336 13:59:02 -393.366912 2.096383 BFGS: 337 13:59:02 -393.366955 2.109715 BFGS: 338 13:59:02 -393.367029 2.125371 BFGS: 339 13:59:02 -393.367149 2.142994 BFGS: 340 13:59:02 -393.367346 2.153595 BFGS: 341 13:59:03 -393.367680 2.149995 BFGS: 342 13:59:03 -393.368300 2.124174 BFGS: 343 13:59:03 -393.369594 2.064675 BFGS: 344 13:59:03 -393.372530 1.950400 BFGS: 345 13:59:03 -393.379379 1.750014 BFGS: 346 13:59:03 -393.394631 1.449173 BFGS: 347 13:59:04 -393.423554 1.277378 BFGS: 348 13:59:04 -393.462228 1.090949 BFGS: 349 13:59:04 -393.489046 0.756420 BFGS: 350 13:59:04 -393.496339 0.308290 BFGS: 351 13:59:04 -393.497146 0.085390 BFGS: 352 13:59:04 -393.497195 0.033143 BFGS: 353 13:59:05 -393.497202 0.008730 BFGS: 354 13:59:05 -393.497203 0.001876 BFGS: 355 13:59:05 -393.497203 0.000460 BFGS: 356 13:59:05 -393.497203 0.000117 BFGS: 357 13:59:05 -393.497203 0.000024 BFGS: 358 13:59:05 -393.497203 0.000003 BFGS: 359 13:59:06 -393.497203 0.000000 BFGS: 360 13:59:06 -393.497203 0.000000 BFGS: 361 13:59:06 -393.497203 0.000000 BFGS: 362 13:59:06 -393.497203 0.000000 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.