element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_118_fhi_i Parameter names: ['a', 'c/a', 'x1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.915', '1.0338539', '0.83964418', '0.95068292', '0.68275785', '0.34183091', '0.081462807', '0.79449997', '0.54889227', '0.051993972'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.83964418 0.66035582 0.25 ] [0. 0.5 0.95068292] [0.68275785 0.34183091 0.08146281] [0.79449997 0.54889227 0.05199397]] spacegroup = 118 cell = [[6.915, 0, 0], [0, 6.915, 0], [0, 0, 7.1491]] ========================================= Step Time Energy fmax BFGS: 0 12:28:02 -119.558365 27.013998 BFGS: 1 12:28:03 -132.798662 18.136973 BFGS: 2 12:28:03 -144.282631 15.767275 BFGS: 3 12:28:03 -152.509226 16.715136 BFGS: 4 12:28:04 -158.621275 10.128886 BFGS: 5 12:28:04 -162.452763 9.911254 BFGS: 6 12:28:05 -165.442218 5.603733 BFGS: 7 12:28:05 -167.355723 3.357100 BFGS: 8 12:28:06 -168.490698 3.394146 BFGS: 9 12:28:06 -169.395918 3.969197 BFGS: 10 12:28:06 -170.232327 4.429414 BFGS: 11 12:28:07 -171.064033 4.891772 BFGS: 12 12:28:07 -171.879101 5.500540 BFGS: 13 12:28:08 -172.696136 6.129938 BFGS: 14 12:28:08 -173.537621 6.787464 BFGS: 15 12:28:09 -174.437881 7.472675 BFGS: 16 12:28:09 -175.453395 8.197784 BFGS: 17 12:28:10 -176.680133 8.989288 BFGS: 18 12:28:10 -178.282251 9.827497 BFGS: 19 12:28:11 -180.446339 10.611108 BFGS: 20 12:28:11 -182.575232 10.750181 BFGS: 21 12:28:11 -183.909274 10.373736 BFGS: 22 12:28:12 -185.354234 13.298554 BFGS: 23 12:28:12 -186.697892 21.126486 BFGS: 24 12:28:13 -187.729189 30.955880 BFGS: 25 12:28:13 -189.370776 27.449954 BFGS: 26 12:28:14 -190.889907 25.962868 BFGS: 27 12:28:15 -192.461137 23.599760 BFGS: 28 12:28:15 -194.165879 17.643249 BFGS: 29 12:28:16 -195.667842 19.177156 BFGS: 30 12:28:16 -197.162251 18.759924 BFGS: 31 12:28:17 -198.596731 17.468862 BFGS: 32 12:28:17 -199.940381 15.570069 BFGS: 33 12:28:18 -201.183509 13.268970 BFGS: 34 12:28:18 -202.337847 10.825960 BFGS: 35 12:28:19 -203.426890 10.787195 BFGS: 36 12:28:19 -204.473416 10.925074 BFGS: 37 12:28:20 -205.495440 11.071778 BFGS: 38 12:28:20 -206.503976 11.202001 BFGS: 39 12:28:21 -207.506722 11.327935 BFGS: 40 12:28:21 -208.508331 11.459150 BFGS: 41 12:28:22 -209.510857 11.582845 BFGS: 42 12:28:22 -210.527008 11.706410 BFGS: 43 12:28:23 -211.561538 11.823439 BFGS: 44 12:28:23 -212.623258 11.937978 BFGS: 45 12:28:24 -213.720030 12.047870 BFGS: 46 12:28:25 -214.859053 12.157199 BFGS: 47 12:28:25 -216.048212 12.264641 BFGS: 48 12:28:26 -217.291953 12.355829 BFGS: 49 12:28:26 -218.592366 12.433836 BFGS: 50 12:28:27 -219.950946 12.500801 BFGS: 51 12:28:28 -221.369430 12.557335 BFGS: 52 12:28:28 -222.847914 12.602543 BFGS: 53 12:28:29 -224.386780 12.640606 BFGS: 54 12:28:29 -225.985162 12.662907 BFGS: 55 12:28:30 -227.639915 12.672874 BFGS: 56 12:28:30 -229.349499 12.671368 BFGS: 57 12:28:31 -231.110937 12.662164 BFGS: 58 12:28:32 -232.924310 12.638178 BFGS: 59 12:28:32 -234.788476 12.601062 BFGS: 60 12:28:33 -236.701936 12.552969 BFGS: 61 12:28:33 -238.666625 12.502262 BFGS: 62 12:28:34 -240.685704 12.435476 BFGS: 63 12:28:34 -242.761806 12.418713 BFGS: 64 12:28:35 -244.902811 12.526468 BFGS: 65 12:28:36 -247.113143 12.636285 BFGS: 66 12:28:36 -249.403355 12.742711 BFGS: 67 12:28:37 -251.784630 12.853566 BFGS: 68 12:28:37 -254.264121 12.969370 BFGS: 69 12:28:38 -256.850826 13.095751 BFGS: 70 12:28:39 -259.548186 13.221495 BFGS: 71 12:28:39 -262.345495 13.353477 BFGS: 72 12:28:40 -265.235702 13.478441 BFGS: 73 12:28:41 -268.223315 13.598427 BFGS: 74 12:28:41 -271.311867 13.711174 BFGS: 75 12:28:42 -274.502872 13.799589 BFGS: 76 12:28:43 -277.788909 13.864884 BFGS: 77 12:28:43 -281.165692 13.895736 BFGS: 78 12:28:44 -284.619674 13.873309 BFGS: 79 12:28:45 -288.147239 13.782751 BFGS: 80 12:28:45 -291.607493 13.599279 BFGS: 81 12:28:46 -294.846557 13.318248 BFGS: 82 12:28:47 -297.728930 12.950703 BFGS: 83 12:28:47 -300.266425 12.526740 BFGS: 84 12:28:48 -302.574457 12.061118 BFGS: 85 12:28:49 -304.733874 11.547673 BFGS: 86 12:28:49 -306.784162 10.989393 BFGS: 87 12:28:50 -308.730165 10.389202 BFGS: 88 12:28:51 -310.549024 9.948423 BFGS: 89 12:28:52 -312.105397 10.410710 BFGS: 90 12:28:52 -313.457074 10.845605 BFGS: 91 12:28:53 -314.680009 11.211569 BFGS: 92 12:28:54 -315.828727 11.523884 BFGS: 93 12:28:55 -316.936329 11.794172 BFGS: 94 12:28:55 -318.022334 12.024762 BFGS: 95 12:28:56 -319.097495 12.217788 BFGS: 96 12:28:57 -320.168629 12.370262 BFGS: 97 12:28:57 -321.240858 12.475653 BFGS: 98 12:28:58 -322.318782 12.525025 BFGS: 99 12:28:59 -323.408478 12.507972 BFGS: 100 12:29:00 -324.516905 12.415323 BFGS: 101 12:29:01 -325.652495 12.245313 BFGS: 102 12:29:02 -326.822416 11.988685 BFGS: 103 12:29:03 -328.033168 11.646738 BFGS: 104 12:29:03 -329.291000 11.230906 BFGS: 105 12:29:04 -330.597984 10.748276 BFGS: 106 12:29:05 -331.953533 10.210815 BFGS: 107 12:29:06 -333.292286 9.641828 BFGS: 108 12:29:07 -334.546790 9.076458 BFGS: 109 12:29:08 -335.717321 8.516241 BFGS: 110 12:29:09 -336.800183 7.957378 BFGS: 111 12:29:10 -337.791559 9.358453 BFGS: 112 12:29:11 -338.692449 10.888886 BFGS: 113 12:29:11 -339.506599 12.212707 BFGS: 114 12:29:12 -340.244851 13.291418 BFGS: 115 12:29:13 -340.921024 14.101845 BFGS: 116 12:29:14 -341.550446 14.611860 BFGS: 117 12:29:15 -342.144532 14.811536 BFGS: 118 12:29:16 -342.711268 14.667339 BFGS: 119 12:29:17 -343.252683 14.185878 BFGS: 120 12:29:17 -343.768838 13.391787 BFGS: 121 12:29:18 -344.260684 12.352434 BFGS: 122 12:29:19 -344.732256 11.094330 BFGS: 123 12:29:20 -345.186153 9.674284 BFGS: 124 12:29:21 -345.627433 8.130946 BFGS: 125 12:29:22 -346.064134 6.523064 BFGS: 126 12:29:23 -346.500035 6.487268 BFGS: 127 12:29:24 -346.941054 6.938921 BFGS: 128 12:29:25 -347.396287 7.364793 BFGS: 129 12:29:26 -347.862352 7.769527 BFGS: 130 12:29:27 -348.342794 8.155885 BFGS: 131 12:29:28 -348.833466 8.518685 BFGS: 132 12:29:29 -349.314441 8.858619 BFGS: 133 12:29:30 -349.942986 9.390682 BFGS: 134 12:29:31 -350.525958 9.809300 BFGS: 135 12:29:32 -351.266939 10.130184 BFGS: 136 12:29:33 -352.002225 10.410231 BFGS: 137 12:29:34 -352.819664 11.019331 BFGS: 138 12:29:35 -353.880917 11.846674 BFGS: 139 12:29:36 -355.312073 12.462139 BFGS: 140 12:29:37 -357.248019 12.976575 BFGS: 141 12:29:38 -359.817503 13.457007 BFGS: 142 12:29:39 -363.130381 13.926623 BFGS: 143 12:29:40 -367.188101 14.386559 BFGS: 144 12:29:41 -371.498310 14.863319 BFGS: 145 12:29:42 -376.013233 15.443084 BFGS: 146 12:29:43 -380.696638 15.992398 BFGS: 147 12:29:44 -385.515219 16.515207 BFGS: 148 12:29:45 -390.440404 17.007976 BFGS: 149 12:29:46 -395.445166 17.461001 BFGS: 150 12:29:47 -400.501101 17.837550 BFGS: 151 12:29:48 -405.574104 18.093597 BFGS: 152 12:29:49 -410.610483 18.139507 BFGS: 153 12:29:50 -415.507895 17.863799 BFGS: 154 12:29:51 -420.191314 17.102247 BFGS: 155 12:29:52 -424.687780 15.615038 BFGS: 156 12:29:53 -428.990548 13.078268 BFGS: 157 12:29:54 -432.718677 9.452691 BFGS: 158 12:29:55 -435.557558 7.163814 BFGS: 159 12:29:57 -437.697019 5.943819 BFGS: 160 12:29:57 -439.319454 5.562201 BFGS: 161 12:29:58 -440.591692 9.927187 BFGS: 162 12:29:59 -441.639671 13.711490 BFGS: 163 12:30:00 -442.272704 16.015952 BFGS: 164 12:30:01 -442.741685 17.741968 BFGS: 165 12:30:02 -443.155702 19.295799 BFGS: 166 12:30:03 -443.582186 20.901664 BFGS: 167 12:30:05 -443.960386 21.627833 BFGS: 168 12:30:06 -444.373380 22.915797 BFGS: 169 12:30:07 -444.791996 23.959045 BFGS: 170 12:30:08 -445.224137 23.913337 BFGS: 171 12:30:09 -445.653245 23.518930 BFGS: 172 12:30:10 -446.140546 24.404503 BFGS: 173 12:30:11 -446.630543 25.354318 BFGS: 174 12:30:12 -447.313690 27.713776 BFGS: 175 12:30:13 -447.890143 27.458433 BFGS: 176 12:30:14 -448.455163 27.352543 BFGS: 177 12:30:15 -449.129875 25.915780 BFGS: 178 12:30:16 -449.776208 26.944062 BFGS: 179 12:30:17 -450.420701 27.816747 BFGS: 180 12:30:18 -451.066710 28.871401 BFGS: 181 12:30:19 -451.929359 30.790148 BFGS: 182 12:30:20 -452.708214 30.279825 BFGS: 183 12:30:21 -453.464552 30.160441 BFGS: 184 12:30:22 -454.224985 29.749413 BFGS: 185 12:30:23 -455.056451 31.452556 BFGS: 186 12:30:24 -455.890781 32.223805 BFGS: 187 12:30:25 -456.714850 33.266283 BFGS: 188 12:30:27 -457.666351 32.523597 BFGS: 189 12:30:28 -458.605943 32.391468 BFGS: 190 12:30:29 -459.540759 31.925971 BFGS: 191 12:30:30 -460.584017 33.732621 BFGS: 192 12:30:31 -461.616441 34.582094 BFGS: 193 12:30:32 -462.579795 35.718040 BFGS: 194 12:30:33 -463.813533 35.382917 BFGS: 195 12:30:34 -465.028160 35.299857 BFGS: 196 12:30:35 -466.228063 34.133383 BFGS: 197 12:30:37 -467.592391 35.554536 BFGS: 198 12:30:38 -468.954424 36.636066 BFGS: 199 12:30:39 -469.992729 37.476369 BFGS: 200 12:30:40 -471.596459 37.332577 BFGS: 201 12:30:41 -473.170987 36.686900 BFGS: 202 12:30:42 -474.922218 38.183641 BFGS: 203 12:30:43 -476.656404 39.909075 BFGS: 204 12:30:45 -478.656975 39.827143 BFGS: 205 12:30:46 -480.325286 35.874663 BFGS: 206 12:30:47 -482.595143 36.982709 BFGS: 207 12:30:48 -485.037745 37.747670 BFGS: 208 12:30:49 -487.596915 38.609237 BFGS: 209 12:30:50 -490.308604 39.431863 BFGS: 210 12:30:52 -493.144752 40.231015 BFGS: 211 12:30:53 -496.096340 40.970182 BFGS: 212 12:30:54 -499.169781 41.625330 BFGS: 213 12:30:55 -502.346489 42.184907 BFGS: 214 12:30:56 -505.615572 42.602907 BFGS: 215 12:30:57 -508.948420 42.840904 BFGS: 216 12:30:58 -512.312446 42.827060 BFGS: 217 12:30:59 -515.657906 42.460317 BFGS: 218 12:31:00 -518.959962 41.687435 BFGS: 219 12:31:01 -522.218323 40.341891 BFGS: 220 12:31:02 -525.427159 38.363626 BFGS: 221 12:31:03 -528.566142 35.764219 BFGS: 222 12:31:04 -531.592386 32.587756 BFGS: 223 12:31:05 -534.412617 28.973798 BFGS: 224 12:31:07 -536.997253 24.982977 BFGS: 225 12:31:08 -539.372765 20.712675 BFGS: 226 12:31:09 -541.470756 16.178518 BFGS: 227 12:31:10 -543.364466 12.002639 BFGS: 228 12:31:12 -544.894612 11.198309 BFGS: 229 12:31:13 -546.356721 10.000115 BFGS: 230 12:31:14 -547.319501 9.306485 BFGS: 231 12:31:15 -548.309763 7.977557 BFGS: 232 12:31:16 -549.003248 11.321947 BFGS: 233 12:31:18 -549.623487 15.041274 BFGS: 234 12:31:19 -550.138702 18.333591 BFGS: 235 12:31:20 -550.642145 20.725739 BFGS: 236 12:31:21 -551.103798 22.224564 BFGS: 237 12:31:22 -551.610274 21.584961 BFGS: 238 12:31:23 -551.957989 18.850485 BFGS: 239 12:31:25 -552.191744 14.196868 BFGS: 240 12:31:26 -552.351683 10.489484 BFGS: 241 12:31:27 -552.450222 8.734219 BFGS: 242 12:31:28 -552.719035 4.968363 BFGS: 243 12:31:29 -553.078531 5.812736 BFGS: 244 12:31:30 -553.412737 6.205982 BFGS: 245 12:31:31 -553.749889 6.378619 BFGS: 246 12:31:33 -554.092478 6.425051 BFGS: 247 12:31:34 -554.439847 6.391554 BFGS: 248 12:31:35 -554.791269 6.309739 BFGS: 249 12:31:36 -555.145557 6.190802 BFGS: 250 12:31:38 -555.502609 6.053641 BFGS: 251 12:31:39 -555.862793 5.908917 BFGS: 252 12:31:40 -556.226712 5.765342 BFGS: 253 12:31:41 -556.594394 5.631735 BFGS: 254 12:31:42 -556.967383 5.512089 BFGS: 255 12:31:43 -557.346963 5.409078 BFGS: 256 12:31:44 -557.733837 5.333496 BFGS: 257 12:31:45 -558.130041 5.285213 BFGS: 258 12:31:47 -558.536646 5.265759 BFGS: 259 12:31:48 -558.955879 5.274738 BFGS: 260 12:31:49 -559.389405 5.321268 BFGS: 261 12:31:50 -559.839187 5.396219 BFGS: 262 12:31:51 -560.307974 5.503099 BFGS: 263 12:31:53 -560.797575 5.637326 BFGS: 264 12:31:54 -561.311318 5.794530 BFGS: 265 12:31:55 -561.850141 5.969979 BFGS: 266 12:31:56 -562.417459 6.156504 BFGS: 267 12:31:57 -563.014859 6.351650 BFGS: 268 12:31:58 -563.643874 6.551309 BFGS: 269 12:32:00 -564.306738 6.743248 BFGS: 270 12:32:01 -565.003218 6.918900 BFGS: 271 12:32:02 -565.731588 7.087302 BFGS: 272 12:32:03 -566.494320 7.220074 BFGS: 273 12:32:04 -567.291901 7.311587 BFGS: 274 12:32:05 -568.120389 7.355859 BFGS: 275 12:32:07 -568.977315 7.346738 BFGS: 276 12:32:08 -569.846357 7.264814 BFGS: 277 12:32:09 -570.668403 7.111630 BFGS: 278 12:32:10 -571.434530 6.887024 BFGS: 279 12:32:12 -572.136137 6.608074 BFGS: 280 12:32:13 -572.773520 6.348454 BFGS: 281 12:32:14 -573.381300 6.328536 BFGS: 282 12:32:16 -573.835212 6.715152 BFGS: 283 12:32:17 -574.139023 6.958656 BFGS: 284 12:32:18 -574.422918 6.963809 BFGS: 285 12:32:20 -574.713700 6.699882 BFGS: 286 12:32:21 -574.990945 6.110202 BFGS: 287 12:32:22 -575.272389 4.970731 BFGS: 288 12:32:23 -575.486739 3.421476 BFGS: 289 12:32:24 -575.609924 3.986914 BFGS: 290 12:32:26 -575.672606 3.602964 BFGS: 291 12:32:27 -575.744378 2.849985 BFGS: 292 12:32:28 -575.775181 2.422351 BFGS: 293 12:32:29 -575.790044 2.264167 BFGS: 294 12:32:31 -575.804887 2.120106 BFGS: 295 12:32:32 -575.812574 2.082940 BFGS: 296 12:32:33 -575.822275 2.099200 BFGS: 297 12:32:34 -575.825410 2.130418 BFGS: 298 12:32:36 -575.827866 2.190724 BFGS: 299 12:32:37 -575.828944 2.214232 BFGS: 300 12:32:38 -575.830032 2.238689 BFGS: 301 12:32:39 -575.830453 2.237684 BFGS: 302 12:32:41 -575.830743 2.230765 BFGS: 303 12:32:42 -575.830851 2.225811 BFGS: 304 12:32:43 -575.830912 2.220060 BFGS: 305 12:32:44 -575.830919 2.219880 BFGS: 306 12:32:45 -575.830963 2.220791 BFGS: 307 12:32:46 -575.831027 2.222144 BFGS: 308 12:32:48 -575.831238 2.225559 BFGS: 309 12:32:49 -575.831742 2.230531 BFGS: 310 12:32:50 -575.833107 2.238078 BFGS: 311 12:32:51 -575.836621 2.246310 BFGS: 312 12:32:52 -575.845496 2.253138 BFGS: 313 12:32:53 -575.869065 2.243476 BFGS: 314 12:32:55 -575.926409 2.224092 BFGS: 315 12:32:56 -576.057201 3.672074 BFGS: 316 12:32:57 -576.228503 4.431409 BFGS: 317 12:32:59 -576.402430 4.459436 BFGS: 318 12:33:00 -576.568797 3.899983 BFGS: 319 12:33:01 -576.706955 2.737842 BFGS: 320 12:33:02 -576.784410 0.739806 BFGS: 321 12:33:04 -576.789912 0.170812 BFGS: 322 12:33:05 -576.791208 0.027019 BFGS: 323 12:33:06 -576.791319 0.017730 BFGS: 324 12:33:07 -576.791323 0.002746 BFGS: 325 12:33:08 -576.791323 0.000251 BFGS: 326 12:33:10 -576.791323 0.000068 BFGS: 327 12:33:11 -576.791323 0.000015 BFGS: 328 12:33:12 -576.791323 0.000001 BFGS: 329 12:33:13 -576.791323 0.000000 BFGS: 330 12:33:14 -576.791323 0.000000 BFGS: 331 12:33:16 -576.791323 0.000000 Minimization converged after 331 steps. Maximum force component: 7.612256289845987e-09 eV/Angstrom Maximum stress component: 1.1881329478131897e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.19651050e-01 8.80348950e-01 2.50000000e-01] [3.80348950e-01 1.19651050e-01 2.50000000e-01] [8.80348950e-01 3.80348950e-01 7.50000000e-01] [1.19651050e-01 6.19651050e-01 7.50000000e-01] [0.00000000e+00 5.00000000e-01 8.96233550e-01] [5.00000000e-01 3.09933330e-32 1.03766450e-01] [5.00000000e-01 7.15230761e-32 3.96233550e-01] [0.00000000e+00 5.00000000e-01 6.03766450e-01] [6.64740458e-01 2.71425528e-01 1.71333290e-01] [3.35259542e-01 7.28574472e-01 1.71333290e-01] [2.71425528e-01 3.35259542e-01 8.28666710e-01] [7.28574472e-01 6.64740458e-01 8.28666710e-01] [1.64740458e-01 2.28574472e-01 6.71333290e-01] [8.35259542e-01 7.71425528e-01 6.71333290e-01] [7.71425528e-01 1.64740458e-01 3.28666710e-01] [2.28574472e-01 8.35259542e-01 3.28666710e-01] [8.08301804e-01 6.90939883e-01 7.40545089e-02] [1.91698196e-01 3.09060117e-01 7.40545089e-02] [6.90939883e-01 1.91698196e-01 9.25945491e-01] [3.09060117e-01 8.08301804e-01 9.25945491e-01] [3.08301804e-01 8.09060117e-01 5.74054509e-01] [6.91698196e-01 1.90939883e-01 5.74054509e-01] [1.90939883e-01 3.08301804e-01 4.25945491e-01] [8.09060117e-01 6.91698196e-01 4.25945491e-01]] cellpar = Cell([[3.7159801683957303, 1.0463481535344776e-34, 1.1152056365356881e-34], [2.4348754448743267e-35, 3.715980168395786, -4.267282675223501e-17], [1.689575350003751e-33, -1.6327715385782762e-17, 7.520904778578767]]) forces = [[ 5.93588270e-10 -5.93588270e-10 6.81652976e-27] [-5.93588270e-10 5.93588270e-10 -6.81652976e-27] [-5.93588270e-10 -5.93588270e-10 6.81652976e-27] [ 5.93588270e-10 5.93588270e-10 -6.81652976e-27] [-9.29038307e-43 8.97803881e-27 -4.13548212e-09] [-4.69022637e-29 -8.97803881e-27 4.13548212e-09] [-9.29038307e-43 8.97803881e-27 -4.13548212e-09] [ 4.69022637e-29 -8.97803881e-27 4.13548212e-09] [ 2.68454343e-09 1.86267344e-09 2.37255767e-09] [-2.68454343e-09 -1.86267344e-09 2.37255767e-09] [ 1.86267344e-09 -2.68454343e-09 -2.37255767e-09] [-1.86267344e-09 2.68454343e-09 -2.37255767e-09] [ 2.68454343e-09 -1.86267344e-09 2.37255767e-09] [-2.68454343e-09 1.86267344e-09 2.37255767e-09] [ 1.86267344e-09 2.68454343e-09 -2.37255767e-09] [-1.86267344e-09 -2.68454343e-09 -2.37255767e-09] [-2.81795816e-09 7.61225629e-09 -2.10518455e-09] [ 2.81795816e-09 -7.61225629e-09 -2.10518455e-09] [ 7.61225629e-09 2.81795816e-09 2.10518455e-09] [-7.61225629e-09 -2.81795816e-09 2.10518455e-09] [-2.81795816e-09 -7.61225629e-09 -2.10518455e-09] [ 2.81795816e-09 7.61225629e-09 -2.10518455e-09] [ 7.61225629e-09 -2.81795816e-09 2.10518455e-09] [-7.61225629e-09 2.81795816e-09 2.10518455e-09]] stress = [-1.18813295e-09 -1.18813295e-09 -9.92435341e-10 -6.93720295e-26 -1.12905981e-31 -3.00035472e-49] energy per atom = -24.032971810570373 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0