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 17:19:42 -138.483264 23.242974 BFGS: 1 17:19:43 -151.380341 20.630060 BFGS: 2 17:19:44 -169.637223 16.803007 BFGS: 3 17:19:45 -185.064960 13.378140 BFGS: 4 17:19:46 -198.078130 10.263129 BFGS: 5 17:19:46 -208.795500 8.181318 BFGS: 6 17:19:47 -217.248319 6.340436 BFGS: 7 17:19:48 -223.469765 4.446667 BFGS: 8 17:19:49 -227.538552 2.581054 BFGS: 9 17:19:49 -229.607538 1.150980 BFGS: 10 17:19:50 -230.035399 2.072095 BFGS: 11 17:19:50 -230.137556 2.225940 BFGS: 12 17:19:50 -230.366633 2.418783 BFGS: 13 17:19:50 -230.601723 2.555393 BFGS: 14 17:19:50 -230.843916 2.664351 BFGS: 15 17:19:50 -231.092639 2.768313 BFGS: 16 17:19:50 -231.344902 2.855570 BFGS: 17 17:19:51 -231.599750 2.937807 BFGS: 18 17:19:51 -231.856944 3.016410 BFGS: 19 17:19:52 -232.116208 3.092413 BFGS: 20 17:19:52 -232.377248 3.166609 BFGS: 21 17:19:52 -232.640749 3.246459 BFGS: 22 17:19:53 -232.906908 3.318172 BFGS: 23 17:19:53 -233.173629 3.389951 BFGS: 24 17:19:54 -233.440271 3.462363 BFGS: 25 17:19:55 -233.706780 3.535414 BFGS: 26 17:19:55 -233.973110 3.609106 BFGS: 27 17:19:56 -234.239355 3.680034 BFGS: 28 17:19:56 -234.505696 3.754951 BFGS: 29 17:19:56 -234.771741 3.830493 BFGS: 30 17:19:57 -235.037438 3.906667 BFGS: 31 17:19:57 -235.302722 3.983488 BFGS: 32 17:19:58 -235.567501 4.060985 BFGS: 33 17:19:59 -235.831637 4.139210 BFGS: 34 17:19:59 -236.096167 4.232137 BFGS: 35 17:20:00 -236.360613 4.312110 BFGS: 36 17:20:00 -236.623412 4.393271 BFGS: 37 17:20:00 -236.882902 4.476415 BFGS: 38 17:20:00 -237.136502 4.562695 BFGS: 39 17:20:00 -237.381272 4.653326 BFGS: 40 17:20:00 -237.615606 4.748832 BFGS: 41 17:20:00 -237.843960 4.847150 BFGS: 42 17:20:00 -238.086463 4.939926 BFGS: 43 17:20:00 -238.319056 5.038410 BFGS: 44 17:20:00 -238.673284 5.081762 BFGS: 45 17:20:01 -239.183980 5.050033 BFGS: 46 17:20:02 -239.528181 5.102605 BFGS: 47 17:20:02 -239.882377 5.153024 BFGS: 48 17:20:03 -240.246156 5.201662 BFGS: 49 17:20:04 -240.619754 5.248538 BFGS: 50 17:20:04 -241.003343 5.293685 BFGS: 51 17:20:05 -241.397022 5.337152 BFGS: 52 17:20:06 -241.800828 5.379002 BFGS: 53 17:20:06 -242.217144 5.437025 BFGS: 54 17:20:06 -242.651743 5.471929 BFGS: 55 17:20:07 -243.090640 5.508743 BFGS: 56 17:20:08 -243.539181 5.544374 BFGS: 57 17:20:08 -243.997346 5.578842 BFGS: 58 17:20:10 -244.465006 5.612229 BFGS: 59 17:20:10 -244.942023 5.644620 BFGS: 60 17:20:11 -245.428258 5.676096 BFGS: 61 17:20:11 -245.923578 5.706737 BFGS: 62 17:20:12 -246.427854 5.736621 BFGS: 63 17:20:14 -246.940964 5.765823 BFGS: 64 17:20:14 -247.462794 5.794418 BFGS: 65 17:20:16 -247.993244 5.822476 BFGS: 66 17:20:16 -248.532221 5.850067 BFGS: 67 17:20:17 -249.082158 5.900215 BFGS: 68 17:20:18 -249.645470 5.925073 BFGS: 69 17:20:18 -250.215777 5.951109 BFGS: 70 17:20:19 -250.794219 5.977062 BFGS: 71 17:20:20 -251.380837 6.002919 BFGS: 72 17:20:20 -251.975628 6.028734 BFGS: 73 17:20:22 -252.578601 6.054564 BFGS: 74 17:20:22 -253.189778 6.080463 BFGS: 75 17:20:23 -253.809195 6.106487 BFGS: 76 17:20:23 -254.436901 6.132690 BFGS: 77 17:20:24 -255.072959 6.159124 BFGS: 78 17:20:25 -255.717447 6.185842 BFGS: 79 17:20:25 -256.370454 6.212897 BFGS: 80 17:20:25 -257.032084 6.240340 BFGS: 81 17:20:25 -257.704511 6.279997 BFGS: 82 17:20:26 -258.387156 6.307753 BFGS: 83 17:20:26 -259.079032 6.348272 BFGS: 84 17:20:26 -259.780929 6.373083 BFGS: 85 17:20:26 -260.492135 6.402664 BFGS: 86 17:20:26 -261.212825 6.433169 BFGS: 87 17:20:26 -261.943189 6.464436 BFGS: 88 17:20:27 -262.683435 6.496500 BFGS: 89 17:20:27 -263.433789 6.529403 BFGS: 90 17:20:27 -264.195637 6.570770 BFGS: 91 17:20:27 -264.966996 6.612540 BFGS: 92 17:20:27 -265.749548 6.643937 BFGS: 93 17:20:27 -266.544685 6.680378 BFGS: 94 17:20:27 -267.351187 6.717973 BFGS: 95 17:20:28 -268.169286 6.756644 BFGS: 96 17:20:28 -268.999403 6.803470 BFGS: 97 17:20:28 -269.841524 6.842577 BFGS: 98 17:20:28 -270.697230 6.884608 BFGS: 99 17:20:28 -271.566471 6.943149 BFGS: 100 17:20:28 -272.447687 6.984428 BFGS: 101 17:20:28 -273.344540 7.029876 BFGS: 102 17:20:29 -274.255119 7.076638 BFGS: 103 17:20:29 -275.179754 7.124733 BFGS: 104 17:20:29 -276.118787 7.174184 BFGS: 105 17:20:29 -277.072561 7.225016 BFGS: 106 17:20:29 -278.041418 7.277251 BFGS: 107 17:20:29 -279.025705 7.330909 BFGS: 108 17:20:29 -280.025766 7.386009 BFGS: 109 17:20:30 -281.041944 7.442571 BFGS: 110 17:20:30 -282.074579 7.500612 BFGS: 111 17:20:30 -283.124011 7.560149 BFGS: 112 17:20:30 -284.191186 7.633471 BFGS: 113 17:20:30 -285.277362 7.696200 BFGS: 114 17:20:30 -286.383018 7.775702 BFGS: 115 17:20:30 -287.466214 7.816664 BFGS: 116 17:20:30 -288.611791 7.886860 BFGS: 117 17:20:30 -289.776219 7.958423 BFGS: 118 17:20:30 -290.960332 8.031680 BFGS: 119 17:20:32 -292.164459 8.106656 BFGS: 120 17:20:32 -293.388932 8.183378 BFGS: 121 17:20:32 -294.634081 8.261877 BFGS: 122 17:20:32 -295.900241 8.342189 BFGS: 123 17:20:33 -297.187750 8.424355 BFGS: 124 17:20:33 -298.498792 8.521020 BFGS: 125 17:20:33 -299.809778 8.597279 BFGS: 126 17:20:33 -301.166048 8.698049 BFGS: 127 17:20:33 -302.606713 8.817733 BFGS: 128 17:20:33 -304.010110 8.908735 BFGS: 129 17:20:33 -305.449772 9.007006 BFGS: 130 17:20:34 -306.915131 9.120394 BFGS: 131 17:20:34 -308.444424 9.237337 BFGS: 132 17:20:34 -309.968200 9.344202 BFGS: 133 17:20:34 -311.519859 9.468450 BFGS: 134 17:20:34 -313.140395 9.594577 BFGS: 135 17:20:34 -314.751386 9.709758 BFGS: 136 17:20:34 -316.390155 9.827594 BFGS: 137 17:20:34 -318.058450 9.948575 BFGS: 138 17:20:34 -319.756980 10.072810 BFGS: 139 17:20:34 -321.486430 10.200390 BFGS: 140 17:20:35 -323.247494 10.331401 BFGS: 141 17:20:35 -325.040866 10.465918 BFGS: 142 17:20:35 -326.867240 10.604012 BFGS: 143 17:20:36 -328.727305 10.745741 BFGS: 144 17:20:36 -330.621744 10.891152 BFGS: 145 17:20:38 -332.551229 11.040284 BFGS: 146 17:20:39 -334.516426 11.193164 BFGS: 147 17:20:40 -336.517992 11.349809 BFGS: 148 17:20:42 -338.556583 11.510225 BFGS: 149 17:20:44 -340.632856 11.674411 BFGS: 150 17:20:45 -342.747476 11.842358 BFGS: 151 17:20:46 -344.901128 12.014048 BFGS: 152 17:20:46 -347.094526 12.189462 BFGS: 153 17:20:47 -349.328423 12.368573 BFGS: 154 17:20:47 -351.603634 12.551354 BFGS: 155 17:20:47 -353.921045 12.737776 BFGS: 156 17:20:47 -356.281796 12.923639 BFGS: 157 17:20:47 -358.730376 13.126454 BFGS: 158 17:20:47 -361.165320 13.333202 BFGS: 159 17:20:47 -364.187753 13.635999 BFGS: 160 17:20:47 -366.643395 13.818563 BFGS: 161 17:20:47 -369.461834 14.063631 BFGS: 162 17:20:47 -372.143259 14.291986 BFGS: 163 17:20:47 -376.323075 14.764366 BFGS: 164 17:20:47 -379.121166 14.973430 BFGS: 165 17:20:47 -382.819089 15.317575 BFGS: 166 17:20:47 -385.963515 15.561468 BFGS: 167 17:20:48 -389.771542 15.891197 BFGS: 168 17:20:48 -393.253339 16.159051 BFGS: 169 17:20:48 -397.311367 16.488474 BFGS: 170 17:20:48 -401.225985 16.797333 BFGS: 171 17:20:48 -405.668859 17.129866 BFGS: 172 17:20:48 -410.391384 17.463533 BFGS: 173 17:20:48 -415.915355 17.834174 BFGS: 174 17:20:48 -422.731655 18.250707 BFGS: 175 17:20:48 -434.188178 18.657509 BFGS: 176 17:20:48 -438.276052 18.669083 BFGS: 177 17:20:49 -440.998210 18.678990 BFGS: 178 17:20:49 -443.364322 18.675274 BFGS: 179 17:20:49 -445.576420 18.671476 BFGS: 180 17:20:50 -447.694962 18.667623 BFGS: 181 17:20:50 -449.750485 18.663581 BFGS: 182 17:20:50 -451.760585 18.659196 BFGS: 183 17:20:50 -453.736307 18.654328 BFGS: 184 17:20:51 -455.686464 18.662820 BFGS: 185 17:20:51 -457.502314 18.663771 BFGS: 186 17:20:52 -459.382112 18.659369 BFGS: 187 17:20:53 -461.234085 18.655042 BFGS: 188 17:20:54 -463.083303 18.649300 BFGS: 189 17:20:55 -464.923308 18.656579 BFGS: 190 17:20:57 -466.764538 18.664144 BFGS: 191 17:20:58 -468.613265 18.654272 BFGS: 192 17:20:59 -470.428745 18.645239 BFGS: 193 17:21:01 -472.242688 18.634849 BFGS: 194 17:21:01 -474.046897 18.623738 BFGS: 195 17:21:02 -475.843425 18.611803 BFGS: 196 17:21:02 -477.631610 18.599143 BFGS: 197 17:21:02 -479.414630 18.604065 BFGS: 198 17:21:02 -481.216396 18.597175 BFGS: 199 17:21:02 -483.001978 18.581211 BFGS: 200 17:21:03 -484.733921 18.568745 BFGS: 201 17:21:03 -486.561762 18.546642 BFGS: 202 17:21:03 -488.423349 18.519659 BFGS: 203 17:21:05 -490.238086 18.495401 BFGS: 204 17:21:07 -492.009309 18.474074 BFGS: 205 17:21:08 -493.758812 18.453789 BFGS: 206 17:21:09 -495.499307 18.448148 BFGS: 207 17:21:09 -497.253466 18.425404 BFGS: 208 17:21:10 -498.989719 18.403556 BFGS: 209 17:21:10 -500.717424 18.381690 BFGS: 210 17:21:10 -502.439700 18.359520 BFGS: 211 17:21:10 -504.157623 18.336972 BFGS: 212 17:21:11 -505.871659 18.314034 BFGS: 213 17:21:12 -507.583424 18.302318 BFGS: 214 17:21:13 -509.314579 18.275708 BFGS: 215 17:21:14 -511.026249 18.250711 BFGS: 216 17:21:16 -512.731383 18.225788 BFGS: 217 17:21:17 -514.433181 18.200566 BFGS: 218 17:21:17 -516.132566 18.174949 BFGS: 219 17:21:18 -517.829983 18.148897 BFGS: 220 17:21:18 -519.525792 18.122377 BFGS: 221 17:21:18 -521.220350 18.095349 BFGS: 222 17:21:18 -522.914025 18.067770 BFGS: 223 17:21:18 -524.607206 18.039584 BFGS: 224 17:21:19 -526.300298 18.010732 BFGS: 225 17:21:19 -527.993730 17.981144 BFGS: 226 17:21:19 -529.687952 17.950741 BFGS: 227 17:21:19 -531.383442 17.919435 BFGS: 228 17:21:19 -533.080705 17.887130 BFGS: 229 17:21:19 -534.780881 17.868856 BFGS: 230 17:21:19 -536.512134 17.828831 BFGS: 231 17:21:19 -538.223564 17.807410 BFGS: 232 17:21:19 -539.979262 17.761138 BFGS: 233 17:21:20 -541.702784 17.756958 BFGS: 234 17:21:20 -543.512367 17.713418 BFGS: 235 17:21:21 -545.290671 17.659819 BFGS: 236 17:21:21 -547.038450 17.612046 BFGS: 237 17:21:21 -548.796458 17.561358 BFGS: 238 17:21:22 -550.563768 17.507898 BFGS: 239 17:21:22 -552.341778 17.451272 BFGS: 240 17:21:23 -554.131885 17.391053 BFGS: 241 17:21:24 -555.935640 17.326740 BFGS: 242 17:21:25 -557.754775 17.257730 BFGS: 243 17:21:26 -559.591270 17.183283 BFGS: 244 17:21:27 -561.447481 17.102443 BFGS: 245 17:21:28 -563.326435 17.013888 BFGS: 246 17:21:30 -565.232596 16.915559 BFGS: 247 17:21:32 -567.174549 16.803426 BFGS: 248 17:21:33 -569.181509 16.684786 BFGS: 249 17:21:35 -571.169832 16.550931 BFGS: 250 17:21:37 -573.206603 16.393772 BFGS: 251 17:21:38 -575.675430 16.015642 BFGS: 252 17:21:38 -577.577289 15.910021 BFGS: 253 17:21:38 -579.499296 15.804428 BFGS: 254 17:21:39 -581.451585 15.694418 BFGS: 255 17:21:39 -583.437172 15.579277 BFGS: 256 17:21:40 -585.461606 15.474448 BFGS: 257 17:21:40 -587.533143 15.360697 BFGS: 258 17:21:41 -589.637605 15.226457 BFGS: 259 17:21:41 -591.788600 15.101287 BFGS: 260 17:21:42 -593.995737 14.961210 BFGS: 261 17:21:42 -596.250383 14.803554 BFGS: 262 17:21:42 -598.560522 14.656957 BFGS: 263 17:21:42 -600.931845 14.501801 BFGS: 264 17:21:43 -603.366761 14.356642 BFGS: 265 17:21:43 -605.880942 14.191927 BFGS: 266 17:21:43 -608.478110 14.023737 BFGS: 267 17:21:43 -611.173474 13.885596 BFGS: 268 17:21:43 -613.989864 13.734453 BFGS: 269 17:21:43 -616.947717 13.611934 BFGS: 270 17:21:43 -620.074717 13.503993 BFGS: 271 17:21:43 -623.411691 13.404821 BFGS: 272 17:21:43 -627.001230 13.333034 BFGS: 273 17:21:44 -630.895574 13.289977 BFGS: 274 17:21:44 -635.159142 13.277366 BFGS: 275 17:21:44 -639.870440 13.312137 BFGS: 276 17:21:44 -645.121161 13.357914 BFGS: 277 17:21:44 -651.021086 13.421914 BFGS: 278 17:21:44 -657.693116 13.482235 BFGS: 279 17:21:44 -665.243983 13.486503 BFGS: 280 17:21:44 -673.608255 13.319826 BFGS: 281 17:21:45 -681.597801 12.610067 BFGS: 282 17:21:46 -686.671183 11.342626 BFGS: 283 17:21:46 -690.084170 9.816704 BFGS: 284 17:21:47 -692.766854 8.154941 BFGS: 285 17:21:47 -694.719350 6.363105 BFGS: 286 17:21:47 -696.150190 4.343442 BFGS: 287 17:21:48 -696.874460 2.321018 BFGS: 288 17:21:48 -697.049485 1.191985 BFGS: 289 17:21:48 -697.059222 1.376344 BFGS: 290 17:21:49 -697.128808 0.390336 BFGS: 291 17:21:49 -697.134871 0.281506 BFGS: 292 17:21:49 -697.144176 0.195106 BFGS: 293 17:21:50 -697.147903 0.067425 BFGS: 294 17:21:50 -697.148261 0.014416 BFGS: 295 17:21:51 -697.148274 0.001016 BFGS: 296 17:21:51 -697.148274 0.000041 BFGS: 297 17:21:51 -697.148274 0.000001 BFGS: 298 17:21:52 -697.148274 0.000000 BFGS: 299 17:21:52 -697.148274 0.000000 Minimization converged after 299 steps. Maximum force component: 1.9562209534081885e-10 eV/Angstrom Maximum stress component: 4.308340925542476e-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 2.92685511e-14] [1.70326266e-01 1.70326266e-01 2.91995623e-14] [1.70326266e-01 8.29673734e-01 1.00000000e+00] [8.29673734e-01 1.70326266e-01 1.00000000e+00] [2.89260821e-14 8.29673734e-01 8.29673734e-01] [2.89264739e-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 2.90279951e-14 8.29673734e-01] [1.70326266e-01 2.90190804e-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 2.96626359e-16] [7.50000000e-01 5.00000000e-01 2.96626359e-16] [4.07937084e-33 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [5.00000000e-01 3.35508448e-33 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.96626359e-16] [5.00000000e-01 7.50000000e-01 2.96626359e-16] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [2.03045975e-33 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.510718909072534, -1.2953942339579114e-31, 4.322538734991671e-34], [4.3746623043808783e-32, 5.510718909072534, 8.978469210906004e-17], [-6.648489010459188e-33, 8.978469210906005e-17, 5.510718909072534]]) forces = [[ 1.95622095e-10 1.95622095e-10 -1.21256037e-10] [-1.95622095e-10 -1.95622095e-10 -1.21256037e-10] [-1.95622095e-10 1.95622095e-10 1.21256037e-10] [ 1.95622095e-10 -1.95622095e-10 1.21256037e-10] [-1.21256037e-10 1.95622095e-10 1.95622095e-10] [-1.21256037e-10 -1.95622095e-10 -1.95622095e-10] [ 1.21256037e-10 -1.95622095e-10 1.95622095e-10] [ 1.21256037e-10 1.95622095e-10 -1.95622095e-10] [ 1.95622095e-10 -1.21256037e-10 1.95622095e-10] [-1.95622095e-10 -1.21256037e-10 -1.95622095e-10] [ 1.95622095e-10 1.21256037e-10 -1.95622095e-10] [-1.95622095e-10 1.21256037e-10 1.95622095e-10] [ 1.95622095e-10 1.95622095e-10 -1.21256037e-10] [-1.95622095e-10 -1.95622095e-10 -1.21256037e-10] [-1.95622095e-10 1.95622095e-10 1.21256037e-10] [ 1.95622095e-10 -1.95622095e-10 1.21256037e-10] [-1.21256037e-10 1.95622095e-10 1.95622095e-10] [-1.21256037e-10 -1.95622095e-10 -1.95622095e-10] [ 1.21256037e-10 -1.95622095e-10 1.95622095e-10] [ 1.21256037e-10 1.95622095e-10 -1.95622095e-10] [ 1.95622095e-10 -1.21256037e-10 1.95622095e-10] [-1.95622095e-10 -1.21256037e-10 -1.95622095e-10] [ 1.95622095e-10 1.21256037e-10 -1.95622095e-10] [-1.95622095e-10 1.21256037e-10 1.95622095e-10] [-1.33313848e-28 3.13378333e-60 -1.04569709e-62] [-1.59396993e-29 5.79625428e-30 -2.89812714e-30] [ 1.84053337e-61 2.31850171e-29 3.77747379e-46] [ 2.92093695e-61 3.76756528e-29 5.79625428e-30] [-1.99650648e-62 1.44906357e-30 2.60831442e-29] [ 5.79625428e-30 -1.44906357e-30 6.95550513e-29] [-7.60129787e-62 -8.69438141e-30 5.79625428e-30] [-1.61046670e-61 -2.02868900e-29 -3.30528956e-46] [-2.02868900e-29 7.96984963e-30 1.29850661e-46] [ 4.63700342e-29 7.24531785e-31 1.18046056e-47] [ 8.69438141e-30 9.44368447e-47 5.79625428e-30] [ 4.19578645e-62 -5.66621068e-46 -3.47775257e-29]] stress = [ 4.30834093e-11 4.30834093e-11 4.30834093e-11 1.23701491e-29 -1.42566164e-59 -1.01853551e-59] energy per atom = -19.365229829336368 =============================================== 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.