element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI36_217_g_d Parameter names: ['a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9828', '0.14770987', '0.51621582'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.14770987 0.14770987 0.51621582] [0.25 0.5 0. ]] spacegroup = 217 cell = [[8.9828, 0, 0], [0, 8.9828, 0], [0, 0, 8.9828]] ========================================= Step Time Energy fmax BFGS: 0 15:55:21 -138.483264 23.242974 BFGS: 1 15:55:21 -151.380341 20.630060 BFGS: 2 15:55:21 -169.637223 16.803007 BFGS: 3 15:55:21 -185.064960 13.378140 BFGS: 4 15:55:21 -198.078130 10.263129 BFGS: 5 15:55:21 -208.795500 8.181318 BFGS: 6 15:55:21 -217.248319 6.340436 BFGS: 7 15:55:21 -223.469765 4.446667 BFGS: 8 15:55:21 -227.538552 2.581054 BFGS: 9 15:55:21 -229.607538 1.150980 BFGS: 10 15:55:21 -230.035399 2.072095 BFGS: 11 15:55:21 -230.137556 2.225940 BFGS: 12 15:55:21 -230.366633 2.418783 BFGS: 13 15:55:21 -230.601723 2.555393 BFGS: 14 15:55:21 -230.843916 2.664351 BFGS: 15 15:55:21 -231.092639 2.768313 BFGS: 16 15:55:21 -231.344902 2.855570 BFGS: 17 15:55:21 -231.599750 2.937807 BFGS: 18 15:55:21 -231.856944 3.016410 BFGS: 19 15:55:21 -232.116208 3.092413 BFGS: 20 15:55:21 -232.377248 3.166609 BFGS: 21 15:55:21 -232.640749 3.246459 BFGS: 22 15:55:21 -232.906908 3.318172 BFGS: 23 15:55:21 -233.173629 3.389951 BFGS: 24 15:55:22 -233.440271 3.462363 BFGS: 25 15:55:22 -233.706780 3.535414 BFGS: 26 15:55:22 -233.973110 3.609106 BFGS: 27 15:55:22 -234.239355 3.680034 BFGS: 28 15:55:22 -234.505696 3.754951 BFGS: 29 15:55:22 -234.771741 3.830493 BFGS: 30 15:55:22 -235.037438 3.906667 BFGS: 31 15:55:22 -235.302722 3.983488 BFGS: 32 15:55:22 -235.567501 4.060985 BFGS: 33 15:55:22 -235.831637 4.139210 BFGS: 34 15:55:22 -236.096167 4.232137 BFGS: 35 15:55:22 -236.360613 4.312110 BFGS: 36 15:55:22 -236.623412 4.393271 BFGS: 37 15:55:22 -236.882902 4.476415 BFGS: 38 15:55:22 -237.136502 4.562695 BFGS: 39 15:55:22 -237.381272 4.653326 BFGS: 40 15:55:22 -237.615606 4.748832 BFGS: 41 15:55:22 -237.843960 4.847150 BFGS: 42 15:55:22 -238.086463 4.939926 BFGS: 43 15:55:22 -238.319056 5.038410 BFGS: 44 15:55:22 -238.673284 5.081762 BFGS: 45 15:55:22 -239.183980 5.050033 BFGS: 46 15:55:22 -239.528182 5.102605 BFGS: 47 15:55:22 -239.882377 5.153024 BFGS: 48 15:55:22 -240.246156 5.201662 BFGS: 49 15:55:22 -240.619754 5.248538 BFGS: 50 15:55:22 -241.003343 5.293685 BFGS: 51 15:55:22 -241.397022 5.337152 BFGS: 52 15:55:22 -241.800828 5.379002 BFGS: 53 15:55:22 -242.217144 5.437025 BFGS: 54 15:55:22 -242.651743 5.471929 BFGS: 55 15:55:22 -243.090640 5.508743 BFGS: 56 15:55:22 -243.539181 5.544374 BFGS: 57 15:55:23 -243.997346 5.578842 BFGS: 58 15:55:23 -244.465006 5.612229 BFGS: 59 15:55:23 -244.942023 5.644620 BFGS: 60 15:55:23 -245.428258 5.676096 BFGS: 61 15:55:23 -245.923578 5.706737 BFGS: 62 15:55:23 -246.427854 5.736621 BFGS: 63 15:55:23 -246.940964 5.765823 BFGS: 64 15:55:23 -247.462794 5.794418 BFGS: 65 15:55:23 -247.993244 5.822476 BFGS: 66 15:55:23 -248.532221 5.850067 BFGS: 67 15:55:23 -249.082158 5.900215 BFGS: 68 15:55:23 -249.645470 5.925073 BFGS: 69 15:55:23 -250.215777 5.951109 BFGS: 70 15:55:23 -250.794219 5.977062 BFGS: 71 15:55:23 -251.380837 6.002919 BFGS: 72 15:55:24 -251.975628 6.028734 BFGS: 73 15:55:24 -252.578601 6.054564 BFGS: 74 15:55:24 -253.189778 6.080463 BFGS: 75 15:55:24 -253.809195 6.106487 BFGS: 76 15:55:25 -254.436901 6.132690 BFGS: 77 15:55:25 -255.072959 6.159124 BFGS: 78 15:55:25 -255.717447 6.185842 BFGS: 79 15:55:25 -256.370454 6.212897 BFGS: 80 15:55:25 -257.032084 6.240340 BFGS: 81 15:55:26 -257.704511 6.279997 BFGS: 82 15:55:26 -258.387156 6.307753 BFGS: 83 15:55:26 -259.079032 6.348272 BFGS: 84 15:55:26 -259.780929 6.373083 BFGS: 85 15:55:26 -260.492135 6.402664 BFGS: 86 15:55:26 -261.212826 6.433169 BFGS: 87 15:55:26 -261.943189 6.464436 BFGS: 88 15:55:26 -262.683435 6.496500 BFGS: 89 15:55:26 -263.433789 6.529403 BFGS: 90 15:55:26 -264.195637 6.570770 BFGS: 91 15:55:26 -264.966996 6.612540 BFGS: 92 15:55:26 -265.749548 6.643937 BFGS: 93 15:55:26 -266.544685 6.680378 BFGS: 94 15:55:26 -267.351187 6.717973 BFGS: 95 15:55:26 -268.169286 6.756644 BFGS: 96 15:55:26 -268.999403 6.803470 BFGS: 97 15:55:26 -269.841524 6.842577 BFGS: 98 15:55:27 -270.697230 6.884608 BFGS: 99 15:55:27 -271.566471 6.943149 BFGS: 100 15:55:27 -272.447687 6.984428 BFGS: 101 15:55:27 -273.344540 7.029876 BFGS: 102 15:55:27 -274.255119 7.076638 BFGS: 103 15:55:27 -275.179754 7.124733 BFGS: 104 15:55:27 -276.118787 7.174184 BFGS: 105 15:55:27 -277.072561 7.225016 BFGS: 106 15:55:27 -278.041418 7.277251 BFGS: 107 15:55:28 -279.025705 7.330909 BFGS: 108 15:55:28 -280.025766 7.386009 BFGS: 109 15:55:28 -281.041944 7.442571 BFGS: 110 15:55:28 -282.074579 7.500612 BFGS: 111 15:55:28 -283.124011 7.560149 BFGS: 112 15:55:28 -284.191186 7.633471 BFGS: 113 15:55:28 -285.277362 7.696200 BFGS: 114 15:55:28 -286.383018 7.775702 BFGS: 115 15:55:29 -287.466214 7.816664 BFGS: 116 15:55:29 -288.611791 7.886860 BFGS: 117 15:55:29 -289.776219 7.958423 BFGS: 118 15:55:29 -290.960332 8.031680 BFGS: 119 15:55:29 -292.164459 8.106656 BFGS: 120 15:55:30 -293.388932 8.183378 BFGS: 121 15:55:30 -294.634081 8.261876 BFGS: 122 15:55:30 -295.900241 8.342188 BFGS: 123 15:55:30 -297.187750 8.424355 BFGS: 124 15:55:30 -298.498792 8.521020 BFGS: 125 15:55:30 -299.809778 8.597279 BFGS: 126 15:55:31 -301.166048 8.698049 BFGS: 127 15:55:31 -302.606713 8.817733 BFGS: 128 15:55:31 -304.010110 8.908735 BFGS: 129 15:55:31 -305.449772 9.007006 BFGS: 130 15:55:31 -306.915131 9.120394 BFGS: 131 15:55:31 -308.444424 9.237337 BFGS: 132 15:55:32 -309.968200 9.344202 BFGS: 133 15:55:32 -311.519859 9.468450 BFGS: 134 15:55:32 -313.140395 9.594577 BFGS: 135 15:55:32 -314.751386 9.709758 BFGS: 136 15:55:32 -316.390155 9.827594 BFGS: 137 15:55:32 -318.058450 9.948575 BFGS: 138 15:55:32 -319.756980 10.072810 BFGS: 139 15:55:32 -321.486430 10.200390 BFGS: 140 15:55:33 -323.247494 10.331401 BFGS: 141 15:55:33 -325.040866 10.465918 BFGS: 142 15:55:33 -326.867240 10.604012 BFGS: 143 15:55:33 -328.727305 10.745741 BFGS: 144 15:55:33 -330.621744 10.891152 BFGS: 145 15:55:33 -332.551229 11.040284 BFGS: 146 15:55:33 -334.516426 11.193164 BFGS: 147 15:55:33 -336.517992 11.349809 BFGS: 148 15:55:33 -338.556583 11.510225 BFGS: 149 15:55:33 -340.632856 11.674411 BFGS: 150 15:55:33 -342.747476 11.842358 BFGS: 151 15:55:33 -344.901128 12.014048 BFGS: 152 15:55:33 -347.094525 12.189462 BFGS: 153 15:55:33 -349.328423 12.368573 BFGS: 154 15:55:34 -351.603633 12.551354 BFGS: 155 15:55:34 -353.921044 12.737776 BFGS: 156 15:55:34 -356.281796 12.923639 BFGS: 157 15:55:34 -358.730376 13.126454 BFGS: 158 15:55:34 -361.165319 13.333202 BFGS: 159 15:55:34 -364.187753 13.635999 BFGS: 160 15:55:34 -366.643395 13.818563 BFGS: 161 15:55:34 -369.461834 14.063631 BFGS: 162 15:55:34 -372.143258 14.291986 BFGS: 163 15:55:34 -376.323074 14.764366 BFGS: 164 15:55:34 -379.121165 14.973430 BFGS: 165 15:55:34 -382.819089 15.317575 BFGS: 166 15:55:34 -385.963515 15.561468 BFGS: 167 15:55:34 -389.771542 15.891197 BFGS: 168 15:55:34 -393.253339 16.159051 BFGS: 169 15:55:34 -397.311367 16.488474 BFGS: 170 15:55:35 -401.225985 16.797333 BFGS: 171 15:55:35 -405.668858 17.129866 BFGS: 172 15:55:35 -410.391383 17.463533 BFGS: 173 15:55:35 -415.915354 17.834174 BFGS: 174 15:55:35 -422.731654 18.250707 BFGS: 175 15:55:35 -434.188176 18.657509 BFGS: 176 15:55:35 -438.276051 18.669083 BFGS: 177 15:55:35 -440.998209 18.678990 BFGS: 178 15:55:35 -443.364321 18.675274 BFGS: 179 15:55:35 -445.576419 18.671476 BFGS: 180 15:55:35 -447.694962 18.667623 BFGS: 181 15:55:35 -449.750485 18.663581 BFGS: 182 15:55:35 -451.760584 18.659196 BFGS: 183 15:55:35 -453.736306 18.654328 BFGS: 184 15:55:36 -455.686463 18.662820 BFGS: 185 15:55:36 -457.502313 18.663771 BFGS: 186 15:55:36 -459.382111 18.659369 BFGS: 187 15:55:36 -461.234084 18.655042 BFGS: 188 15:55:36 -463.083303 18.649300 BFGS: 189 15:55:36 -464.923308 18.656579 BFGS: 190 15:55:36 -466.764538 18.664144 BFGS: 191 15:55:36 -468.613264 18.654272 BFGS: 192 15:55:36 -470.428745 18.645239 BFGS: 193 15:55:36 -472.242688 18.634849 BFGS: 194 15:55:36 -474.046897 18.623739 BFGS: 195 15:55:36 -475.843425 18.611803 BFGS: 196 15:55:36 -477.631610 18.599143 BFGS: 197 15:55:36 -479.414629 18.604065 BFGS: 198 15:55:36 -481.216396 18.597175 BFGS: 199 15:55:36 -483.001978 18.581211 BFGS: 200 15:55:36 -484.733921 18.568745 BFGS: 201 15:55:36 -486.561760 18.546642 BFGS: 202 15:55:37 -488.423351 18.519659 BFGS: 203 15:55:37 -490.238077 18.495402 BFGS: 204 15:55:37 -492.009288 18.474076 BFGS: 205 15:55:37 -493.758784 18.453792 BFGS: 206 15:55:37 -495.499276 18.448152 BFGS: 207 15:55:37 -497.253435 18.425407 BFGS: 208 15:55:37 -498.989686 18.403560 BFGS: 209 15:55:37 -500.717390 18.381694 BFGS: 210 15:55:37 -502.439664 18.359525 BFGS: 211 15:55:37 -504.157588 18.336977 BFGS: 212 15:55:37 -505.871623 18.314038 BFGS: 213 15:55:37 -507.583388 18.302322 BFGS: 214 15:55:37 -509.314545 18.275712 BFGS: 215 15:55:37 -511.026214 18.250716 BFGS: 216 15:55:37 -512.731348 18.225793 BFGS: 217 15:55:38 -514.433145 18.200572 BFGS: 218 15:55:38 -516.132530 18.174955 BFGS: 219 15:55:38 -517.829948 18.148903 BFGS: 220 15:55:38 -519.525758 18.122382 BFGS: 221 15:55:38 -521.220316 18.095355 BFGS: 222 15:55:38 -522.913993 18.067775 BFGS: 223 15:55:38 -524.607175 18.039589 BFGS: 224 15:55:38 -526.300268 18.010737 BFGS: 225 15:55:38 -527.993702 17.981149 BFGS: 226 15:55:38 -529.687926 17.950745 BFGS: 227 15:55:38 -531.383418 17.919440 BFGS: 228 15:55:38 -533.080684 17.887134 BFGS: 229 15:55:38 -534.780863 17.868859 BFGS: 230 15:55:38 -536.512122 17.828833 BFGS: 231 15:55:38 -538.223552 17.807411 BFGS: 232 15:55:38 -539.979260 17.761138 BFGS: 233 15:55:39 -541.702783 17.756957 BFGS: 234 15:55:39 -543.512382 17.713413 BFGS: 235 15:55:39 -545.290691 17.659813 BFGS: 236 15:55:39 -547.038476 17.612037 BFGS: 237 15:55:39 -548.796494 17.561346 BFGS: 238 15:55:39 -550.563816 17.507883 BFGS: 239 15:55:39 -552.341839 17.451252 BFGS: 240 15:55:39 -554.131962 17.391027 BFGS: 241 15:55:39 -555.935736 17.326706 BFGS: 242 15:55:39 -557.754893 17.257688 BFGS: 243 15:55:39 -559.591416 17.183229 BFGS: 244 15:55:39 -561.447664 17.102373 BFGS: 245 15:55:39 -563.326668 17.013797 BFGS: 246 15:55:39 -565.232906 16.915433 BFGS: 247 15:55:39 -567.175006 16.803236 BFGS: 248 15:55:40 -569.182450 16.684385 BFGS: 249 15:55:40 -571.170235 16.550707 BFGS: 250 15:55:40 -573.203123 16.395257 BFGS: 251 15:55:40 -575.572260 16.069291 BFGS: 252 15:55:40 -577.478066 15.965649 BFGS: 253 15:55:40 -579.408806 15.859367 BFGS: 254 15:55:40 -581.370275 15.748248 BFGS: 255 15:55:40 -583.365372 15.631552 BFGS: 256 15:55:40 -585.399516 15.524737 BFGS: 257 15:55:40 -587.480269 15.408882 BFGS: 258 15:55:40 -589.593380 15.272590 BFGS: 259 15:55:40 -591.753609 15.144216 BFGS: 260 15:55:40 -593.968951 15.001075 BFGS: 261 15:55:40 -596.230950 14.840205 BFGS: 262 15:55:40 -598.548173 14.688886 BFGS: 263 15:55:41 -600.924895 14.529323 BFGS: 264 15:55:41 -603.363934 14.379685 BFGS: 265 15:55:41 -605.880671 14.210356 BFGS: 266 15:55:41 -608.478706 14.037147 BFGS: 267 15:55:41 -611.172799 13.893150 BFGS: 268 15:55:41 -613.986544 13.737635 BFGS: 269 15:55:41 -616.939746 13.610429 BFGS: 270 15:55:41 -620.060684 13.498472 BFGS: 271 15:55:41 -623.390086 13.395684 BFGS: 272 15:55:41 -626.970115 13.320380 BFGS: 273 15:55:41 -630.853015 13.274081 BFGS: 274 15:55:41 -635.102931 13.258495 BFGS: 275 15:55:41 -639.798057 13.290585 BFGS: 276 15:55:42 -645.030044 13.334225 BFGS: 277 15:55:42 -650.907898 13.396642 BFGS: 278 15:55:42 -657.555314 13.456663 BFGS: 279 15:55:42 -665.081762 13.463228 BFGS: 280 15:55:42 -673.432910 13.304387 BFGS: 281 15:55:42 -681.471841 12.613658 BFGS: 282 15:55:42 -686.576228 11.360082 BFGS: 283 15:55:42 -689.981619 9.848215 BFGS: 284 15:55:42 -692.654941 8.205570 BFGS: 285 15:55:42 -694.625008 6.431788 BFGS: 286 15:55:42 -696.080051 4.434925 BFGS: 287 15:55:42 -696.853592 2.407422 BFGS: 288 15:55:42 -697.080644 0.963905 BFGS: 289 15:55:42 -697.063232 1.372257 BFGS: 290 15:55:43 -697.133200 0.331375 BFGS: 291 15:55:43 -697.137320 0.260262 BFGS: 292 15:55:43 -697.144750 0.181205 BFGS: 293 15:55:43 -697.147907 0.067088 BFGS: 294 15:55:43 -697.148260 0.014830 BFGS: 295 15:55:43 -697.148274 0.001184 BFGS: 296 15:55:43 -697.148274 0.000050 BFGS: 297 15:55:43 -697.148274 0.000001 BFGS: 298 15:55:43 -697.148274 0.000000 BFGS: 299 15:55:43 -697.148274 0.000000 Minimization converged after 299 steps. Maximum force component: 3.043026170882852e-10 eV/Angstrom Maximum stress component: 6.186286006387468e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.29673734e-01 3.29673734e-01 5.00000000e-01] [6.70326266e-01 6.70326266e-01 5.00000000e-01] [6.70326266e-01 3.29673734e-01 5.00000000e-01] [3.29673734e-01 6.70326266e-01 5.00000000e-01] [5.00000000e-01 3.29673734e-01 3.29673734e-01] [5.00000000e-01 6.70326266e-01 6.70326266e-01] [5.00000000e-01 6.70326266e-01 3.29673734e-01] [5.00000000e-01 3.29673734e-01 6.70326266e-01] [3.29673734e-01 5.00000000e-01 3.29673734e-01] [6.70326266e-01 5.00000000e-01 6.70326266e-01] [3.29673734e-01 5.00000000e-01 6.70326266e-01] [6.70326266e-01 5.00000000e-01 3.29673734e-01] [8.29673734e-01 8.29673734e-01 6.08900358e-14] [1.70326266e-01 1.70326266e-01 6.08715932e-14] [1.70326266e-01 8.29673734e-01 1.00000000e+00] [8.29673734e-01 1.70326266e-01 1.00000000e+00] [6.07641093e-14 8.29673734e-01 8.29673734e-01] [6.07828142e-14 1.70326266e-01 1.70326266e-01] [1.00000000e+00 1.70326266e-01 8.29673734e-01] [1.00000000e+00 8.29673734e-01 1.70326266e-01] [8.29673734e-01 6.08054780e-14 8.29673734e-01] [1.70326266e-01 6.08050401e-14 1.70326266e-01] [8.29673734e-01 1.00000000e+00 1.70326266e-01] [1.70326266e-01 1.00000000e+00 8.29673734e-01] [2.50000000e-01 5.00000000e-01 9.88754531e-17] [7.50000000e-01 5.00000000e-01 9.88754531e-17] [4.94377265e-17 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [5.00000000e-01 1.79767873e-33 2.50000000e-01] [5.00000000e-01 2.47188633e-17 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.88754531e-17] [5.00000000e-01 7.50000000e-01 9.88754531e-17] [2.50000000e-01 2.47188633e-17 5.00000000e-01] [7.50000000e-01 4.35112518e-33 5.00000000e-01] [2.05448112e-33 5.00000000e-01 2.50000000e-01] [4.94377265e-17 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.510718909073276, -1.3382728946193335e-32, 5.183134073931925e-35], [-1.3367614470686435e-32, 5.510718909073275, 3.7884883823721264e-19], [-1.403896068876804e-35, 3.7884883823721273e-19, 5.510718909073276]]) forces = [[ 3.04302617e-10 3.04302617e-10 -2.55653213e-10] [-3.04302617e-10 -3.04302617e-10 -2.55653213e-10] [-3.04302617e-10 3.04302617e-10 2.55653213e-10] [ 3.04302617e-10 -3.04302617e-10 2.55653213e-10] [-2.55653213e-10 3.04302617e-10 3.04302617e-10] [-2.55653213e-10 -3.04302617e-10 -3.04302617e-10] [ 2.55653213e-10 -3.04302617e-10 3.04302617e-10] [ 2.55653213e-10 3.04302617e-10 -3.04302617e-10] [ 3.04302617e-10 -2.55653213e-10 3.04302617e-10] [-3.04302617e-10 -2.55653213e-10 -3.04302617e-10] [ 3.04302617e-10 2.55653213e-10 -3.04302617e-10] [-3.04302617e-10 2.55653213e-10 3.04302617e-10] [ 3.04302617e-10 3.04302617e-10 -2.55653213e-10] [-3.04302617e-10 -3.04302617e-10 -2.55653213e-10] [-3.04302617e-10 3.04302617e-10 2.55653213e-10] [ 3.04302617e-10 -3.04302617e-10 2.55653213e-10] [-2.55653213e-10 3.04302617e-10 3.04302617e-10] [-2.55653213e-10 -3.04302617e-10 -3.04302617e-10] [ 2.55653213e-10 -3.04302617e-10 3.04302617e-10] [ 2.55653213e-10 3.04302617e-10 -3.04302617e-10] [ 3.04302617e-10 -2.55653213e-10 3.04302617e-10] [-3.04302617e-10 -2.55653213e-10 -3.04302617e-10] [ 3.04302617e-10 2.55653213e-10 -3.04302617e-10] [-3.04302617e-10 2.55653213e-10 3.04302617e-10] [-1.73887628e-28 5.79625428e-30 -2.89812714e-30] [ 1.85480137e-28 1.99239358e-49 2.89812714e-30] [-5.79625428e-30 3.70960274e-28 4.34719071e-30] [ 5.79625428e-30 -5.53542283e-28 -3.80547174e-47] [ 5.79625428e-30 -2.89812714e-30 4.63700342e-29] [-7.39374782e-63 2.89812714e-30 1.42732762e-28] [-5.79625428e-30 3.24590239e-28 2.23148081e-47] [ 5.79625428e-30 -1.91276391e-28 5.79625428e-30] [ 4.78190978e-29 -4.98098396e-49 -7.24531785e-30] [ 3.47775257e-28 5.79625428e-30 5.79625428e-30] [ 1.44906357e-30 -5.79625428e-30 -1.85480137e-28] [ 5.79625428e-30 5.79625428e-30 3.54296043e-28]] stress = [ 6.18628601e-11 6.18628601e-11 6.18628601e-11 -4.50420492e-29 1.31364810e-61 -4.56193772e-60] energy per atom = -19.365229829336144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_cI36_217_g_d, while relaxed is A2B_cI36_229_h_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.