element(s): ['Al', 'O'] AFLOW prototype label: A2B3_mC20_12_2i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9225', '0.24655903', '0.99797022', '152.4512', '0.29419729', '0.20388809', '0.65906542', '0.3169181', '0.051302439', '0.89070315', '0.23811337', '0.74311365', '0.3937345', '0.5672471'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'O', 'O', 'O'] representative atom coordinates = [[0.29419729 0. 0.20388809] [0.65906542 0. 0.3169181 ] [0.05130244 0. 0.89070315] [0.23811337 0. 0.74311365] [0.3937345 0. 0.5672471 ]] spacegroup = 12 cell = [[11.9225, 0, 0], [0, 2.9396, 0], [-10.54923779549, 0, 5.5030105237228]] ========================================= Step Time Energy fmax BFGS: 0 11:49:24 -217.251849 16.684276 BFGS: 1 11:49:24 -225.067495 10.755065 BFGS: 2 11:49:25 -229.760690 8.184793 BFGS: 3 11:49:25 -232.625775 8.145352 BFGS: 4 11:49:26 -234.429951 8.070516 BFGS: 5 11:49:26 -235.841404 7.443308 BFGS: 6 11:49:26 -237.087610 7.113739 BFGS: 7 11:49:27 -238.203177 6.580088 BFGS: 8 11:49:27 -239.297014 6.212069 BFGS: 9 11:49:28 -240.360434 5.733639 BFGS: 10 11:49:28 -241.409200 5.546485 BFGS: 11 11:49:28 -242.467439 5.454576 BFGS: 12 11:49:28 -243.537340 5.364700 BFGS: 13 11:49:28 -244.837568 5.640868 BFGS: 14 11:49:29 -246.351931 5.878420 BFGS: 15 11:49:29 -247.662042 5.697063 BFGS: 16 11:49:30 -248.672574 5.306790 BFGS: 17 11:49:30 -249.622147 5.695937 BFGS: 18 11:49:30 -250.620771 6.192398 BFGS: 19 11:49:30 -251.534392 6.833004 BFGS: 20 11:49:31 -252.416539 7.475040 BFGS: 21 11:49:31 -253.322557 7.743627 BFGS: 22 11:49:32 -254.362150 8.129429 BFGS: 23 11:49:32 -255.631615 8.907133 BFGS: 24 11:49:32 -256.827946 10.100818 BFGS: 25 11:49:33 -258.111066 10.501923 BFGS: 26 11:49:33 -259.425623 10.915621 BFGS: 27 11:49:34 -260.737572 11.316987 BFGS: 28 11:49:34 -262.065677 11.768158 BFGS: 29 11:49:34 -263.404154 12.201451 BFGS: 30 11:49:35 -264.781154 12.763048 BFGS: 31 11:49:35 -266.170248 13.110037 BFGS: 32 11:49:35 -267.501030 13.269217 BFGS: 33 11:49:36 -269.073704 13.806384 BFGS: 34 11:49:36 -270.706276 14.401630 BFGS: 35 11:49:36 -272.447669 14.983591 BFGS: 36 11:49:37 -274.340071 15.606779 BFGS: 37 11:49:37 -276.422496 16.228672 BFGS: 38 11:49:37 -278.754452 16.823182 BFGS: 39 11:49:38 -281.409725 17.373485 BFGS: 40 11:49:38 -284.492868 17.828577 BFGS: 41 11:49:38 -288.133846 18.160565 BFGS: 42 11:49:39 -292.496026 18.373749 BFGS: 43 11:49:39 -297.737602 19.736314 BFGS: 44 11:49:39 -304.017477 19.708429 BFGS: 45 11:49:40 -310.023188 17.289404 BFGS: 46 11:49:40 -313.355419 17.136745 BFGS: 47 11:49:41 -316.474938 17.303595 BFGS: 48 11:49:41 -319.585116 17.469766 BFGS: 49 11:49:41 -322.650898 17.527583 BFGS: 50 11:49:41 -325.708346 17.598931 BFGS: 51 11:49:42 -328.699843 17.611173 BFGS: 52 11:49:42 -331.665477 17.645942 BFGS: 53 11:49:42 -334.533787 17.638243 BFGS: 54 11:49:43 -337.205380 17.696104 BFGS: 55 11:49:43 -339.748393 20.047267 BFGS: 56 11:49:43 -342.170211 25.603148 BFGS: 57 11:49:43 -344.533231 28.005138 BFGS: 58 11:49:44 -347.456711 29.757377 BFGS: 59 11:49:44 -349.564350 32.072922 BFGS: 60 11:49:44 -351.747119 33.707548 BFGS: 61 11:49:45 -353.890859 35.340486 BFGS: 62 11:49:45 -355.937352 36.023172 BFGS: 63 11:49:45 -357.752941 36.910742 BFGS: 64 11:49:46 -359.303828 37.575354 BFGS: 65 11:49:46 -361.112704 37.758284 BFGS: 66 11:49:46 -362.970673 37.347684 BFGS: 67 11:49:47 -364.898417 36.917225 BFGS: 68 11:49:47 -366.892880 35.868226 BFGS: 69 11:49:47 -368.938763 35.108436 BFGS: 70 11:49:48 -371.027753 33.587509 BFGS: 71 11:49:48 -373.143188 32.845075 BFGS: 72 11:49:49 -375.289056 30.908664 BFGS: 73 11:49:49 -377.445560 30.398434 BFGS: 74 11:49:49 -379.619804 28.097754 BFGS: 75 11:49:50 -381.795457 27.729154 BFGS: 76 11:49:50 -383.984374 25.468005 BFGS: 77 11:49:50 -386.173201 24.866155 BFGS: 78 11:49:51 -388.371744 22.977553 BFGS: 79 11:49:52 -390.576567 22.129154 BFGS: 80 11:49:52 -392.791381 20.642745 BFGS: 81 11:49:52 -395.007287 19.795804 BFGS: 82 11:49:53 -397.193939 18.771511 BFGS: 83 11:49:53 -399.353246 19.211463 BFGS: 84 11:49:53 -401.490657 20.208691 BFGS: 85 11:49:54 -403.588621 21.178809 BFGS: 86 11:49:54 -405.634557 22.755068 BFGS: 87 11:49:54 -407.643726 24.400878 BFGS: 88 11:49:55 -409.619575 25.948468 BFGS: 89 11:49:55 -411.570793 27.413904 BFGS: 90 11:49:55 -413.495435 28.791671 BFGS: 91 11:49:56 -415.391061 30.083839 BFGS: 92 11:49:56 -417.259072 31.301182 BFGS: 93 11:49:57 -419.094567 32.436877 BFGS: 94 11:49:57 -420.895718 33.501847 BFGS: 95 11:49:57 -422.660565 34.505972 BFGS: 96 11:49:58 -424.387295 35.433124 BFGS: 97 11:49:58 -426.072886 36.306159 BFGS: 98 11:49:59 -427.717850 37.130314 BFGS: 99 11:49:59 -429.330706 37.889650 BFGS: 100 11:49:59 -430.910295 38.611437 BFGS: 101 11:50:00 -432.464166 39.268387 BFGS: 102 11:50:00 -434.000514 39.888048 BFGS: 103 11:50:00 -435.523120 40.438188 BFGS: 104 11:50:01 -437.037151 40.949883 BFGS: 105 11:50:01 -438.554882 41.354647 BFGS: 106 11:50:02 -440.081394 41.730642 BFGS: 107 11:50:02 -441.625652 41.948795 BFGS: 108 11:50:02 -443.201932 42.127393 BFGS: 109 11:50:02 -444.816141 42.028567 BFGS: 110 11:50:03 -446.480093 41.915183 BFGS: 111 11:50:03 -448.205380 41.234882 BFGS: 112 11:50:03 -449.976888 40.673948 BFGS: 113 11:50:03 -451.794622 38.975026 BFGS: 114 11:50:04 -453.610277 37.768335 BFGS: 115 11:50:04 -455.420164 35.147163 BFGS: 116 11:50:05 -457.209273 33.196689 BFGS: 117 11:50:05 -458.914181 30.288847 BFGS: 118 11:50:06 -460.570800 28.086462 BFGS: 119 11:50:06 -462.082205 25.516110 BFGS: 120 11:50:07 -463.500914 23.520336 BFGS: 121 11:50:07 -464.788397 21.516630 BFGS: 122 11:50:07 -465.979805 19.877512 BFGS: 123 11:50:08 -467.078441 18.346229 BFGS: 124 11:50:08 -468.097693 17.603667 BFGS: 125 11:50:09 -469.054009 17.827698 BFGS: 126 11:50:09 -469.951465 18.016856 BFGS: 127 11:50:10 -470.804371 18.168701 BFGS: 128 11:50:10 -471.615973 18.294296 BFGS: 129 11:50:10 -472.394295 18.389990 BFGS: 130 11:50:11 -473.145556 18.464680 BFGS: 131 11:50:11 -473.876406 18.519185 BFGS: 132 11:50:12 -474.585131 18.555161 BFGS: 133 11:50:12 -475.288249 18.579487 BFGS: 134 11:50:13 -475.984871 18.589105 BFGS: 135 11:50:13 -476.683278 18.585865 BFGS: 136 11:50:13 -477.387799 18.570932 BFGS: 137 11:50:14 -478.099974 18.543379 BFGS: 138 11:50:14 -478.826403 18.516110 BFGS: 139 11:50:14 -479.562751 18.468080 BFGS: 140 11:50:15 -480.319917 18.415124 BFGS: 141 11:50:15 -481.099924 18.348415 BFGS: 142 11:50:16 -481.906214 18.271112 BFGS: 143 11:50:16 -482.740775 18.186788 BFGS: 144 11:50:17 -483.604577 18.093449 BFGS: 145 11:50:17 -484.497821 17.974900 BFGS: 146 11:50:18 -485.426698 17.842418 BFGS: 147 11:50:18 -486.394502 17.691817 BFGS: 148 11:50:19 -487.401420 17.521124 BFGS: 149 11:50:19 -488.448593 17.335787 BFGS: 150 11:50:20 -489.533276 17.117968 BFGS: 151 11:50:20 -490.657746 16.887681 BFGS: 152 11:50:21 -491.809386 16.607971 BFGS: 153 11:50:21 -492.996434 16.310727 BFGS: 154 11:50:22 -494.202668 15.977013 BFGS: 155 11:50:22 -495.431199 15.625420 BFGS: 156 11:50:23 -496.670089 15.263278 BFGS: 157 11:50:23 -497.919234 15.260885 BFGS: 158 11:50:24 -499.175115 15.836200 BFGS: 159 11:50:25 -500.446091 16.417958 BFGS: 160 11:50:25 -501.711561 16.958903 BFGS: 161 11:50:26 -502.995345 17.531313 BFGS: 162 11:50:26 -504.274513 18.032373 BFGS: 163 11:50:27 -505.574911 18.609867 BFGS: 164 11:50:27 -506.851964 19.057323 BFGS: 165 11:50:28 -508.171957 19.665200 BFGS: 166 11:50:28 -509.443867 20.047789 BFGS: 167 11:50:29 -510.777687 20.683363 BFGS: 168 11:50:29 -512.045670 21.035734 BFGS: 169 11:50:30 -513.376626 21.627470 BFGS: 170 11:50:30 -514.652434 22.006357 BFGS: 171 11:50:31 -515.972892 22.526903 BFGS: 172 11:50:31 -517.261339 22.921196 BFGS: 173 11:50:31 -518.571093 23.383916 BFGS: 174 11:50:32 -519.850064 23.771246 BFGS: 175 11:50:32 -521.140018 24.178418 BFGS: 176 11:50:33 -522.410129 24.540690 BFGS: 177 11:50:33 -523.679747 24.905711 BFGS: 178 11:50:34 -524.927374 25.225349 BFGS: 179 11:50:34 -526.158490 25.545307 BFGS: 180 11:50:35 -527.369481 25.821178 BFGS: 181 11:50:35 -528.562247 26.082577 BFGS: 182 11:50:36 -529.726787 26.301767 BFGS: 183 11:50:36 -530.868787 26.495727 BFGS: 184 11:50:37 -531.982975 26.649722 BFGS: 185 11:50:37 -533.068860 26.766970 BFGS: 186 11:50:37 -534.127886 26.842647 BFGS: 187 11:50:38 -535.163752 26.882284 BFGS: 188 11:50:38 -536.176113 26.869691 BFGS: 189 11:50:39 -537.168364 26.828703 BFGS: 190 11:50:40 -538.137489 26.724110 BFGS: 191 11:50:40 -539.072297 26.583921 BFGS: 192 11:50:41 -539.951990 26.394722 BFGS: 193 11:50:41 -540.781836 26.173455 BFGS: 194 11:50:42 -541.569227 25.914339 BFGS: 195 11:50:42 -542.319132 25.631109 BFGS: 196 11:50:43 -543.034589 25.294583 BFGS: 197 11:50:43 -543.720023 24.919530 BFGS: 198 11:50:44 -544.378058 24.502619 BFGS: 199 11:50:44 -545.009918 24.045703 BFGS: 200 11:50:44 -545.617788 23.527928 BFGS: 201 11:50:45 -546.201656 22.965219 BFGS: 202 11:50:45 -546.762369 22.332155 BFGS: 203 11:50:46 -547.299663 21.641117 BFGS: 204 11:50:46 -547.813349 20.878395 BFGS: 205 11:50:46 -548.302526 20.029619 BFGS: 206 11:50:47 -548.767681 19.082394 BFGS: 207 11:50:47 -549.207674 18.056004 BFGS: 208 11:50:47 -549.625472 16.881399 BFGS: 209 11:50:48 -550.021115 15.625221 BFGS: 210 11:50:48 -550.400982 14.145882 BFGS: 211 11:50:49 -550.766126 12.587517 BFGS: 212 11:50:49 -551.131696 10.594216 BFGS: 213 11:50:50 -551.499863 8.469097 BFGS: 214 11:50:50 -551.894774 5.977470 BFGS: 215 11:50:51 -552.170570 6.881996 BFGS: 216 11:50:51 -552.391122 7.097043 BFGS: 217 11:50:52 -552.522115 7.600788 BFGS: 218 11:50:52 -552.614257 8.022541 BFGS: 219 11:50:53 -552.699202 8.344900 BFGS: 220 11:50:53 -552.809786 8.369695 BFGS: 221 11:50:54 -552.978894 7.932019 BFGS: 222 11:50:54 -553.239729 6.818516 BFGS: 223 11:50:55 -553.629086 4.867046 BFGS: 224 11:50:55 -554.041978 4.537612 BFGS: 225 11:50:56 -554.358241 5.120525 BFGS: 226 11:50:56 -554.600593 5.562364 BFGS: 227 11:50:57 -554.793924 5.564790 BFGS: 228 11:50:57 -554.882292 5.236209 BFGS: 229 11:50:57 -554.943965 4.957436 BFGS: 230 11:50:58 -554.979654 4.787875 BFGS: 231 11:50:58 -555.006470 4.649380 BFGS: 232 11:50:59 -555.022078 4.549562 BFGS: 233 11:50:59 -555.036883 4.406845 BFGS: 234 11:50:59 -555.045166 4.345831 BFGS: 235 11:51:00 -555.052696 4.211942 BFGS: 236 11:51:00 -555.053727 4.236450 BFGS: 237 11:51:01 -555.055244 4.300266 BFGS: 238 11:51:01 -555.056069 4.335183 BFGS: 239 11:51:01 -555.056807 4.367169 BFGS: 240 11:51:02 -555.057277 4.373899 BFGS: 241 11:51:02 -555.057687 4.376850 BFGS: 242 11:51:02 -555.057952 4.370123 BFGS: 243 11:51:03 -555.058291 4.366393 BFGS: 244 11:51:03 -555.059021 4.359207 BFGS: 245 11:51:03 -555.060843 4.353499 BFGS: 246 11:51:04 -555.065187 4.348523 BFGS: 247 11:51:04 -555.074397 4.355622 BFGS: 248 11:51:04 -555.087945 4.377432 BFGS: 249 11:51:05 -555.100469 4.409675 BFGS: 250 11:51:05 -555.108957 4.436672 BFGS: 251 11:51:06 -555.111633 4.441595 BFGS: 252 11:51:06 -555.113542 4.462427 BFGS: 253 11:51:06 -555.114139 4.464519 BFGS: 254 11:51:07 -555.128480 4.497485 BFGS: 255 11:51:07 -555.147954 4.517316 BFGS: 256 11:51:08 -555.170732 4.507334 BFGS: 257 11:51:08 -555.195768 4.489325 BFGS: 258 11:51:09 -555.221228 4.462914 BFGS: 259 11:51:09 -555.247118 4.431976 BFGS: 260 11:51:10 -555.273403 4.398024 BFGS: 261 11:51:10 -555.300037 4.361947 BFGS: 262 11:51:11 -555.326845 4.323120 BFGS: 263 11:51:11 -555.353967 4.283583 BFGS: 264 11:51:12 -555.381324 4.242653 BFGS: 265 11:51:12 -555.408879 4.200463 BFGS: 266 11:51:12 -555.436607 4.157059 BFGS: 267 11:51:13 -555.464490 4.112514 BFGS: 268 11:51:13 -555.492508 4.066879 BFGS: 269 11:51:14 -555.520645 4.020195 BFGS: 270 11:51:14 -555.548886 3.972497 BFGS: 271 11:51:14 -555.577213 3.923815 BFGS: 272 11:51:15 -555.605611 3.874174 BFGS: 273 11:51:15 -555.634064 3.823597 BFGS: 274 11:51:16 -555.662556 3.772106 BFGS: 275 11:51:16 -555.691070 3.719720 BFGS: 276 11:51:16 -555.719591 3.666455 BFGS: 277 11:51:17 -555.748102 3.612328 BFGS: 278 11:51:17 -555.776586 3.557354 BFGS: 279 11:51:18 -555.805026 3.501546 BFGS: 280 11:51:19 -555.833406 3.444918 BFGS: 281 11:51:19 -555.861708 3.387481 BFGS: 282 11:51:20 -555.889914 3.329247 BFGS: 283 11:51:20 -555.918008 3.270225 BFGS: 284 11:51:21 -555.945976 3.221356 BFGS: 285 11:51:22 -555.974009 3.158653 BFGS: 286 11:51:22 -556.001696 3.097035 BFGS: 287 11:51:23 -556.029219 3.035041 BFGS: 288 11:51:23 -556.056541 2.972306 BFGS: 289 11:51:23 -556.083643 2.908865 BFGS: 290 11:51:24 -556.110508 2.844689 BFGS: 291 11:51:24 -556.137162 2.779816 BFGS: 292 11:51:24 -556.163490 2.714254 BFGS: 293 11:51:25 -556.189668 2.647784 BFGS: 294 11:51:25 -556.215335 2.581112 BFGS: 295 11:51:25 -556.240685 2.513482 BFGS: 296 11:51:26 -556.265664 2.445068 BFGS: 297 11:51:26 -556.290258 2.375923 BFGS: 298 11:51:27 -556.314445 2.302036 BFGS: 299 11:51:28 -556.337787 2.238259 BFGS: 300 11:51:28 -556.361113 2.167423 BFGS: 301 11:51:29 -556.383950 2.095562 BFGS: 302 11:51:29 -556.406296 2.022769 BFGS: 303 11:51:29 -556.428111 1.949230 BFGS: 304 11:51:29 -556.449370 1.874941 BFGS: 305 11:51:30 -556.470048 1.799906 BFGS: 306 11:51:30 -556.490118 1.724119 BFGS: 307 11:51:31 -556.509553 1.647572 BFGS: 308 11:51:31 -556.528324 1.570257 BFGS: 309 11:51:32 -556.546404 1.492163 BFGS: 310 11:51:32 -556.563799 1.415543 BFGS: 311 11:51:33 -556.580716 1.333423 BFGS: 312 11:51:34 -556.596473 1.253629 BFGS: 313 11:51:34 -556.611519 1.172520 BFGS: 314 11:51:34 -556.625703 1.089540 BFGS: 315 11:51:35 -556.639104 1.010275 BFGS: 316 11:51:36 -556.651512 0.926934 BFGS: 317 11:51:36 -556.663004 0.842213 BFGS: 318 11:51:37 -556.673384 0.761435 BFGS: 319 11:51:37 -556.682941 0.675048 BFGS: 320 11:51:38 -556.691409 0.587782 BFGS: 321 11:51:39 -556.698806 0.499110 BFGS: 322 11:51:39 -556.705064 0.414897 BFGS: 323 11:51:39 -556.710146 0.322730 BFGS: 324 11:51:39 -556.714081 0.236386 BFGS: 325 11:51:40 -556.716671 0.147604 BFGS: 326 11:51:40 -556.717958 0.059189 BFGS: 327 11:51:41 -556.718076 0.017990 BFGS: 328 11:51:41 -556.718078 0.018521 BFGS: 329 11:51:41 -556.718081 0.016001 BFGS: 330 11:51:42 -556.718084 0.010604 BFGS: 331 11:51:42 -556.718088 0.006555 BFGS: 332 11:51:43 -556.718089 0.002966 BFGS: 333 11:51:43 -556.718090 0.000943 BFGS: 334 11:51:43 -556.718090 0.000273 BFGS: 335 11:51:43 -556.718090 0.000061 BFGS: 336 11:51:43 -556.718090 0.000010 BFGS: 337 11:51:44 -556.718090 0.000002 BFGS: 338 11:51:44 -556.718090 0.000001 BFGS: 339 11:51:45 -556.718090 0.000000 BFGS: 340 11:51:45 -556.718090 0.000000 BFGS: 341 11:51:46 -556.718090 0.000000 Minimization converged after 341 steps. Maximum force component: 3.843236820761797e-09 eV/Angstrom Maximum stress component: 2.5217519950858763e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.29346915e-01 0.00000000e+00 2.74929905e-01] [6.70653085e-01 7.19693720e-30 7.25070095e-01] [8.29346915e-01 5.00000000e-01 2.74929905e-01] [1.70653085e-01 5.00000000e-01 7.25070095e-01] [5.31423273e-01 0.00000000e+00 1.75591871e-01] [4.68576727e-01 0.00000000e+00 8.24408129e-01] [3.14232732e-02 5.00000000e-01 1.75591871e-01] [9.68576727e-01 5.00000000e-01 8.24408129e-01] [1.97982912e-01 1.22954508e-32 9.34467772e-01] [8.02017088e-01 0.00000000e+00 6.55322282e-02] [6.97982912e-01 5.00000000e-01 9.34467772e-01] [3.02017088e-01 5.00000000e-01 6.55322282e-02] [1.04290205e-01 1.77600956e-32 4.53205031e-01] [8.95709795e-01 1.16123702e-32 5.46794969e-01] [6.04290205e-01 5.00000000e-01 4.53205031e-01] [3.95709795e-01 5.00000000e-01 5.46794969e-01] [2.70748281e-01 0.00000000e+00 4.66992361e-01] [7.29251719e-01 0.00000000e+00 5.33007639e-01] [7.70748281e-01 5.00000000e-01 4.66992361e-01] [2.29251719e-01 5.00000000e-01 5.33007639e-01]] cellpar = Cell([[8.301987513896846, 1.1285169581565732e-16, -0.8240265071395486], [-3.7819373217873524e-17, 2.2555814890507433, 6.390319437813266e-18], [-5.249132647084841, -6.08312174478027e-17, 5.3150310139355295]]) forces = [[ 1.10475022e-09 1.39925720e-26 -5.76511440e-10] [-1.10475022e-09 -1.39925720e-26 5.76511440e-10] [ 1.10475022e-09 1.39925720e-26 -5.76511440e-10] [-1.10475022e-09 -1.39925720e-26 5.76511440e-10] [-5.75848389e-10 -1.26545011e-26 -2.14202428e-09] [ 5.75848389e-10 1.26545011e-26 2.14202428e-09] [-5.75848389e-10 -1.26545011e-26 -2.14202428e-09] [ 5.75848389e-10 1.26545011e-26 2.14202428e-09] [ 8.99171181e-10 1.30907299e-26 3.06226160e-10] [-8.99171181e-10 -1.30907299e-26 -3.06226160e-10] [ 8.99171181e-10 1.30907299e-26 3.06226160e-10] [-8.99171181e-10 -1.30907299e-26 -3.06226160e-10] [ 1.93411253e-10 1.24741163e-27 -6.48722218e-10] [-1.93411253e-10 -1.24741163e-27 6.48722218e-10] [ 1.93411253e-10 1.24741163e-27 -6.48722218e-10] [-1.93411253e-10 -1.24741163e-27 6.48722218e-10] [-3.84323682e-09 -5.42988784e-26 -5.55501484e-10] [ 3.84323682e-09 5.42988784e-26 5.55501484e-10] [-3.84323682e-09 -5.42988784e-26 -5.55501484e-10] [ 3.84323682e-09 5.42988784e-26 5.55501484e-10]] stress = [ 4.94547364e-11 -2.52175200e-10 -1.39815998e-11 -5.35210353e-26 1.34798081e-10 5.64725080e-28] energy per atom = -27.83590448493218 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0