element(s): ['C', 'N'] AFLOW prototype label: AB_oP16_61_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4135', '1.1080689', '1.1273252', '0.91282667', '0.031712263', '0.95422764', '0.7646566', '0.085501238', '0.87642873'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.91282667 0.03171226 0.95422764] [0.7646566 0.08550124 0.87642873]] spacegroup = 61 cell = [[6.4135, 0, 0], [0, 7.1066, 0], [0, 0, 7.2301]] ========================================= Step Time Energy fmax BFGS: 0 15:43:27 471.420260 949.248706 BFGS: 1 15:43:27 111.426272 266.800415 BFGS: 2 15:43:28 30.316081 225.054972 BFGS: 3 15:43:28 6.869610 193.111772 BFGS: 4 15:43:28 -11.088458 167.009325 BFGS: 5 15:43:28 -28.576481 140.605331 BFGS: 6 15:43:28 -45.380346 114.156753 BFGS: 7 15:43:28 -60.753421 88.588190 BFGS: 8 15:43:28 -73.843274 65.105323 BFGS: 9 15:43:28 -84.259004 44.243154 BFGS: 10 15:43:29 -91.986129 25.767697 BFGS: 11 15:43:29 -96.612572 10.590919 BFGS: 12 15:43:29 -97.649372 4.078134 BFGS: 13 15:43:29 -97.779646 3.628936 BFGS: 14 15:43:29 -97.968281 2.436931 BFGS: 15 15:43:29 -98.129273 1.486405 BFGS: 16 15:43:29 -98.281448 1.345895 BFGS: 17 15:43:29 -98.432031 1.253717 BFGS: 18 15:43:29 -98.583849 1.694931 BFGS: 19 15:43:29 -98.738100 2.352205 BFGS: 20 15:43:29 -98.895241 2.984032 BFGS: 21 15:43:29 -99.055221 3.590889 BFGS: 22 15:43:29 -99.217657 4.181188 BFGS: 23 15:43:29 -99.381848 4.765078 BFGS: 24 15:43:29 -99.546579 5.354388 BFGS: 25 15:43:30 -99.714097 5.941393 BFGS: 26 15:43:30 -99.887425 6.504996 BFGS: 27 15:43:30 -100.069361 7.044137 BFGS: 28 15:43:30 -100.262886 7.534100 BFGS: 29 15:43:31 -100.473318 7.942027 BFGS: 30 15:43:31 -100.707186 8.246522 BFGS: 31 15:43:31 -100.971672 8.396940 BFGS: 32 15:43:31 -101.274922 8.340731 BFGS: 33 15:43:31 -101.622072 8.035073 BFGS: 34 15:43:32 -102.010558 7.476844 BFGS: 35 15:43:32 -102.428047 6.725479 BFGS: 36 15:43:32 -102.856734 5.890858 BFGS: 37 15:43:32 -103.281453 5.088322 BFGS: 38 15:43:32 -103.697074 4.393362 BFGS: 39 15:43:32 -104.099877 3.852740 BFGS: 40 15:43:32 -104.497325 3.417046 BFGS: 41 15:43:32 -104.887639 3.120726 BFGS: 42 15:43:33 -105.280070 2.883686 BFGS: 43 15:43:33 -105.676364 2.777692 BFGS: 44 15:43:33 -106.079006 2.832714 BFGS: 45 15:43:33 -106.489518 2.892655 BFGS: 46 15:43:34 -106.909312 2.957003 BFGS: 47 15:43:34 -107.339665 3.029625 BFGS: 48 15:43:34 -107.779909 3.098733 BFGS: 49 15:43:35 -108.232056 3.173503 BFGS: 50 15:43:35 -108.696481 3.252197 BFGS: 51 15:43:35 -109.177949 3.346718 BFGS: 52 15:43:35 -109.669432 3.422105 BFGS: 53 15:43:36 -110.177071 3.513307 BFGS: 54 15:43:36 -110.699237 3.622626 BFGS: 55 15:43:36 -111.238278 3.751416 BFGS: 56 15:43:36 -111.794518 3.882880 BFGS: 57 15:43:36 -112.369942 4.032830 BFGS: 58 15:43:36 -112.963402 4.168037 BFGS: 59 15:43:36 -113.581735 4.328825 BFGS: 60 15:43:37 -114.225151 4.483930 BFGS: 61 15:43:37 -114.891548 4.638692 BFGS: 62 15:43:37 -115.586760 4.816797 BFGS: 63 15:43:37 -116.311512 5.008033 BFGS: 64 15:43:37 -117.070734 5.193727 BFGS: 65 15:43:37 -117.868660 5.376101 BFGS: 66 15:43:38 -118.706766 5.575870 BFGS: 67 15:43:38 -119.586339 5.779535 BFGS: 68 15:43:38 -120.514925 5.997867 BFGS: 69 15:43:38 -121.496892 6.226562 BFGS: 70 15:43:38 -122.539723 6.470723 BFGS: 71 15:43:38 -123.651353 6.734179 BFGS: 72 15:43:38 -124.845286 7.018373 BFGS: 73 15:43:39 -126.123611 7.315378 BFGS: 74 15:43:39 -127.501090 7.640028 BFGS: 75 15:43:39 -128.989177 8.054150 BFGS: 76 15:43:40 -130.602980 8.569540 BFGS: 77 15:43:40 -132.358762 9.146681 BFGS: 78 15:43:40 -134.263062 9.786826 BFGS: 79 15:43:40 -136.287447 10.475943 BFGS: 80 15:43:41 -138.438313 11.214057 BFGS: 81 15:43:41 -140.720393 11.997930 BFGS: 82 15:43:41 -143.136263 12.821121 BFGS: 83 15:43:41 -145.685552 13.673697 BFGS: 84 15:43:41 -148.365268 14.553003 BFGS: 85 15:43:42 -151.166124 15.421118 BFGS: 86 15:43:42 -154.068107 16.260343 BFGS: 87 15:43:42 -157.045814 17.065519 BFGS: 88 15:43:42 -160.054911 17.755228 BFGS: 89 15:43:42 -163.052721 18.315172 BFGS: 90 15:43:43 -165.977834 18.711106 BFGS: 91 15:43:43 -168.711020 18.858142 BFGS: 92 15:43:43 -171.068005 18.696044 BFGS: 93 15:43:43 -173.219543 18.396886 BFGS: 94 15:43:43 -175.153818 17.926589 BFGS: 95 15:43:44 -176.917902 17.347562 BFGS: 96 15:43:44 -178.523632 16.649877 BFGS: 97 15:43:44 -179.996409 15.905728 BFGS: 98 15:43:44 -181.343602 15.053034 BFGS: 99 15:43:44 -182.591234 14.151360 BFGS: 100 15:43:44 -183.740887 13.210188 BFGS: 101 15:43:44 -184.809100 12.250018 BFGS: 102 15:43:44 -185.807954 11.315169 BFGS: 103 15:43:45 -186.746369 10.381779 BFGS: 104 15:43:45 -187.639131 9.488568 BFGS: 105 15:43:45 -188.501831 8.698078 BFGS: 106 15:43:45 -189.342025 8.116213 BFGS: 107 15:43:45 -190.176385 7.644711 BFGS: 108 15:43:45 -191.012553 7.196530 BFGS: 109 15:43:45 -191.833902 6.510899 BFGS: 110 15:43:45 -192.571052 5.372292 BFGS: 111 15:43:45 -193.601177 5.625119 BFGS: 112 15:43:45 -194.567109 6.248596 BFGS: 113 15:43:45 -195.673572 6.411502 BFGS: 114 15:43:45 -196.698473 6.478399 BFGS: 115 15:43:45 -197.985454 7.025012 BFGS: 116 15:43:45 -199.270249 7.044769 BFGS: 117 15:43:46 -200.522228 6.947045 BFGS: 118 15:43:46 -202.104915 8.550418 BFGS: 119 15:43:46 -203.603048 9.415073 BFGS: 120 15:43:46 -205.180390 9.730457 BFGS: 121 15:43:46 -206.856422 10.198876 BFGS: 122 15:43:46 -208.578650 10.578070 BFGS: 123 15:43:46 -210.384932 11.051092 BFGS: 124 15:43:47 -212.243998 11.510369 BFGS: 125 15:43:47 -214.182423 12.036517 BFGS: 126 15:43:47 -216.198520 12.530715 BFGS: 127 15:43:47 -218.293694 13.055743 BFGS: 128 15:43:47 -220.468188 13.582496 BFGS: 129 15:43:47 -222.726249 14.129293 BFGS: 130 15:43:48 -225.070104 14.691524 BFGS: 131 15:43:48 -227.507294 15.313357 BFGS: 132 15:43:48 -230.036192 15.945579 BFGS: 133 15:43:49 -232.658965 16.584534 BFGS: 134 15:43:49 -235.380658 17.248484 BFGS: 135 15:43:49 -238.210700 17.929940 BFGS: 136 15:43:50 -241.151990 18.642881 BFGS: 137 15:43:50 -244.216267 19.374297 BFGS: 138 15:43:50 -247.400420 20.135339 BFGS: 139 15:43:50 -250.707320 20.918830 BFGS: 140 15:43:51 -254.145216 21.733392 BFGS: 141 15:43:51 -257.720438 22.606053 BFGS: 142 15:43:51 -261.439629 23.469476 BFGS: 143 15:43:52 -265.308648 24.387510 BFGS: 144 15:43:52 -269.336912 25.362753 BFGS: 145 15:43:52 -273.505660 26.336889 BFGS: 146 15:43:52 -277.838361 27.331890 BFGS: 147 15:43:52 -282.308682 28.353674 BFGS: 148 15:43:52 -286.904722 29.391910 BFGS: 149 15:43:53 -291.641924 30.461075 BFGS: 150 15:43:53 -296.567660 31.556118 BFGS: 151 15:43:53 -301.634583 32.662960 BFGS: 152 15:43:53 -306.861834 33.803499 BFGS: 153 15:43:53 -312.274274 35.052669 BFGS: 154 15:43:53 -317.790938 36.215788 BFGS: 155 15:43:54 -323.414304 37.383489 BFGS: 156 15:43:54 -329.068709 38.537721 BFGS: 157 15:43:54 -334.711922 39.746052 BFGS: 158 15:43:54 -340.283125 40.919243 BFGS: 159 15:43:55 -345.762671 42.004677 BFGS: 160 15:43:55 -351.120477 43.097606 BFGS: 161 15:43:55 -356.328747 44.108460 BFGS: 162 15:43:56 -361.425468 45.162859 BFGS: 163 15:43:56 -366.414454 46.167240 BFGS: 164 15:43:56 -371.386110 47.240165 BFGS: 165 15:43:56 -376.413634 48.346095 BFGS: 166 15:43:57 -381.512621 49.420542 BFGS: 167 15:43:57 -386.706376 50.515889 BFGS: 168 15:43:57 -392.054554 51.637313 BFGS: 169 15:43:57 -397.721249 52.888788 BFGS: 170 15:43:58 -403.180832 55.140955 BFGS: 171 15:43:58 -408.463035 55.799095 BFGS: 172 15:43:58 -414.007057 56.151667 BFGS: 173 15:43:59 -419.378585 56.793701 BFGS: 174 15:43:59 -424.577046 57.119007 BFGS: 175 15:43:59 -429.464531 57.371659 BFGS: 176 15:43:59 -433.916273 57.793931 BFGS: 177 15:44:00 -437.919716 58.272104 BFGS: 178 15:44:00 -441.626908 58.949962 BFGS: 179 15:44:00 -445.163577 59.634122 BFGS: 180 15:44:00 -448.647872 60.361828 BFGS: 181 15:44:01 -452.140496 61.063197 BFGS: 182 15:44:01 -455.792294 61.694622 BFGS: 183 15:44:01 -459.730496 62.408270 BFGS: 184 15:44:01 -463.909551 63.015165 BFGS: 185 15:44:01 -467.777810 63.809854 BFGS: 186 15:44:02 -471.230905 63.766274 BFGS: 187 15:44:02 -474.378793 64.524589 BFGS: 188 15:44:02 -477.144179 64.687387 BFGS: 189 15:44:02 -479.682486 65.070603 BFGS: 190 15:44:03 -482.015126 65.339603 BFGS: 191 15:44:03 -484.265249 65.603396 BFGS: 192 15:44:03 -486.499209 65.897332 BFGS: 193 15:44:03 -488.971021 66.200270 BFGS: 194 15:44:03 -492.072602 66.549654 BFGS: 195 15:44:04 -496.252731 67.179967 BFGS: 196 15:44:04 -502.241865 68.281276 BFGS: 197 15:44:04 -511.336034 69.957390 BFGS: 198 15:44:04 -520.092453 71.659189 BFGS: 199 15:44:05 -527.735058 73.114164 BFGS: 200 15:44:05 -534.424673 74.243316 BFGS: 201 15:44:05 -541.320655 75.143767 BFGS: 202 15:44:05 -549.817647 75.707365 BFGS: 203 15:44:05 -557.591761 75.597196 BFGS: 204 15:44:06 -565.346869 74.849856 BFGS: 205 15:44:06 -573.342441 73.439275 BFGS: 206 15:44:06 -580.473873 71.629057 BFGS: 207 15:44:06 -587.059540 69.545804 BFGS: 208 15:44:06 -592.712654 69.266909 BFGS: 209 15:44:07 -598.382966 72.621609 BFGS: 210 15:44:07 -603.031737 75.783303 BFGS: 211 15:44:07 -607.580004 78.856044 BFGS: 212 15:44:07 -612.066784 81.745277 BFGS: 213 15:44:08 -616.517651 84.512814 BFGS: 214 15:44:08 -620.962364 87.221738 BFGS: 215 15:44:08 -625.409615 89.910517 BFGS: 216 15:44:08 -629.866621 92.444935 BFGS: 217 15:44:08 -634.363968 94.991341 BFGS: 218 15:44:08 -638.910928 97.466677 BFGS: 219 15:44:09 -643.516060 99.782713 BFGS: 220 15:44:09 -648.198164 102.011914 BFGS: 221 15:44:09 -652.982238 104.179124 BFGS: 222 15:44:09 -657.878520 106.229999 BFGS: 223 15:44:09 -662.899305 108.147191 BFGS: 224 15:44:10 -668.067685 109.912550 BFGS: 225 15:44:10 -673.393631 111.482761 BFGS: 226 15:44:10 -678.885190 112.825642 BFGS: 227 15:44:10 -684.531454 113.847713 BFGS: 228 15:44:11 -690.295444 114.520914 BFGS: 229 15:44:11 -696.098213 114.662136 BFGS: 230 15:44:11 -701.860203 114.277183 BFGS: 231 15:44:11 -707.505356 113.305840 BFGS: 232 15:44:11 -712.978080 111.567454 BFGS: 233 15:44:12 -718.231406 109.083960 BFGS: 234 15:44:12 -723.234469 105.767783 BFGS: 235 15:44:12 -727.955323 101.672901 BFGS: 236 15:44:12 -732.377144 96.678495 BFGS: 237 15:44:13 -736.510870 90.895918 BFGS: 238 15:44:13 -740.396994 84.271332 BFGS: 239 15:44:13 -744.089545 76.918763 BFGS: 240 15:44:13 -747.689387 68.810680 BFGS: 241 15:44:14 -751.302373 60.141137 BFGS: 242 15:44:14 -755.084792 57.383641 BFGS: 243 15:44:14 -759.169489 59.758213 BFGS: 244 15:44:14 -763.800247 62.102613 BFGS: 245 15:44:15 -768.923889 63.785455 BFGS: 246 15:44:15 -774.844477 65.066289 BFGS: 247 15:44:15 -781.337455 65.617809 BFGS: 248 15:44:16 -788.446826 65.361069 BFGS: 249 15:44:16 -796.051334 64.179404 BFGS: 250 15:44:16 -804.039843 61.993339 BFGS: 251 15:44:16 -812.369125 58.649894 BFGS: 252 15:44:17 -820.989083 54.013168 BFGS: 253 15:44:17 -829.954738 47.764909 BFGS: 254 15:44:17 -839.402420 51.412894 BFGS: 255 15:44:18 -849.116277 53.070361 BFGS: 256 15:44:18 -856.364600 45.169789 BFGS: 257 15:44:18 -862.181579 61.949761 BFGS: 258 15:44:19 -866.796385 76.903842 BFGS: 259 15:44:19 -870.722377 86.330154 BFGS: 260 15:44:19 -873.464293 89.852633 BFGS: 261 15:44:19 -877.442760 87.784785 BFGS: 262 15:44:20 -880.804813 82.084046 BFGS: 263 15:44:20 -884.106783 72.289757 BFGS: 264 15:44:20 -887.647457 59.088979 BFGS: 265 15:44:21 -891.593766 44.870697 BFGS: 266 15:44:21 -896.231249 44.109059 BFGS: 267 15:44:21 -902.409944 37.564249 BFGS: 268 15:44:22 -907.901036 28.804639 BFGS: 269 15:44:22 -912.982680 30.794760 BFGS: 270 15:44:22 -916.913438 29.253886 BFGS: 271 15:44:23 -919.946270 28.916530 BFGS: 272 15:44:23 -922.795771 29.929663 BFGS: 273 15:44:23 -924.001813 18.074227 BFGS: 274 15:44:24 -925.126372 10.787363 BFGS: 275 15:44:24 -925.938549 10.041975 BFGS: 276 15:44:24 -926.561297 10.987034 BFGS: 277 15:44:25 -927.059887 12.027941 BFGS: 278 15:44:25 -927.457618 12.817106 BFGS: 279 15:44:25 -927.810106 14.663440 BFGS: 280 15:44:26 -928.198872 15.017109 BFGS: 281 15:44:26 -928.754162 16.827065 BFGS: 282 15:44:26 -930.145751 19.603257 BFGS: 283 15:44:26 -932.572733 22.402082 BFGS: 284 15:44:26 -935.985951 25.259129 BFGS: 285 15:44:27 -940.337619 27.641160 BFGS: 286 15:44:27 -945.310578 29.560200 BFGS: 287 15:44:27 -950.665025 30.714061 BFGS: 288 15:44:27 -956.000427 31.056179 BFGS: 289 15:44:28 -961.014039 30.411428 BFGS: 290 15:44:28 -965.483948 28.640367 BFGS: 291 15:44:28 -969.268518 30.516819 BFGS: 292 15:44:29 -972.328611 37.964023 BFGS: 293 15:44:29 -974.766821 39.237508 BFGS: 294 15:44:29 -976.862872 36.401861 BFGS: 295 15:44:29 -978.798712 32.763548 BFGS: 296 15:44:30 -980.529908 29.707709 BFGS: 297 15:44:30 -982.023970 27.877233 BFGS: 298 15:44:30 -983.081908 25.471175 BFGS: 299 15:44:30 -983.828684 23.699687 BFGS: 300 15:44:31 -984.435177 22.447211 BFGS: 301 15:44:31 -984.932096 21.392782 BFGS: 302 15:44:31 -985.254838 20.615843 BFGS: 303 15:44:31 -985.421614 20.516404 BFGS: 304 15:44:32 -985.610651 20.785538 BFGS: 305 15:44:32 -985.840406 20.603902 BFGS: 306 15:44:32 -986.288574 19.885887 BFGS: 307 15:44:32 -986.985869 18.007808 BFGS: 308 15:44:33 -987.967876 14.995459 BFGS: 309 15:44:33 -988.613927 12.451597 BFGS: 310 15:44:33 -989.105687 10.398302 BFGS: 311 15:44:33 -989.507737 8.242638 BFGS: 312 15:44:34 -989.854219 6.348792 BFGS: 313 15:44:34 -990.215740 4.640851 BFGS: 314 15:44:34 -990.619215 2.400507 BFGS: 315 15:44:34 -991.077023 4.522263 BFGS: 316 15:44:35 -991.596752 6.696586 BFGS: 317 15:44:35 -992.185619 8.848223 BFGS: 318 15:44:35 -992.833725 10.885149 BFGS: 319 15:44:36 -993.537644 12.825651 BFGS: 320 15:44:36 -994.270612 14.640664 BFGS: 321 15:44:36 -994.984287 16.263423 BFGS: 322 15:44:37 -995.623162 17.607091 BFGS: 323 15:44:37 -996.135236 20.446997 BFGS: 324 15:44:37 -996.469705 24.563820 BFGS: 325 15:44:38 -996.699230 26.974534 BFGS: 326 15:44:38 -997.755690 34.731989 BFGS: 327 15:44:38 -999.254865 40.280062 BFGS: 328 15:44:39 -1001.412337 44.317622 BFGS: 329 15:44:39 -1003.581569 44.766490 BFGS: 330 15:44:39 -1006.388875 44.196111 BFGS: 331 15:44:40 -1009.421152 42.757888 BFGS: 332 15:44:40 -1013.993801 38.510119 BFGS: 333 15:44:40 -1019.015995 35.667034 BFGS: 334 15:44:40 -1025.509310 33.922447 BFGS: 335 15:44:41 -1031.625880 34.735515 BFGS: 336 15:44:41 -1036.016667 27.048850 BFGS: 337 15:44:41 -1038.823127 17.439334 BFGS: 338 15:44:42 -1040.189894 8.951494 BFGS: 339 15:44:42 -1041.041364 8.055793 BFGS: 340 15:44:42 -1041.349073 8.007215 BFGS: 341 15:44:43 -1041.383370 7.166769 BFGS: 342 15:44:43 -1041.401627 7.402080 BFGS: 343 15:44:43 -1041.409433 7.276298 BFGS: 344 15:44:44 -1041.412993 7.256605 BFGS: 345 15:44:44 -1041.414083 7.195077 BFGS: 346 15:44:44 -1041.415801 7.094416 BFGS: 347 15:44:44 -1041.416402 7.054074 BFGS: 348 15:44:45 -1041.418604 7.029540 BFGS: 349 15:44:45 -1041.422522 7.032363 BFGS: 350 15:44:45 -1041.433998 7.035745 BFGS: 351 15:44:46 -1041.462231 7.032315 BFGS: 352 15:44:46 -1041.535382 7.676408 BFGS: 353 15:44:46 -1041.712532 11.291522 BFGS: 354 15:44:47 -1042.102987 15.505170 BFGS: 355 15:44:47 -1042.780166 17.882493 BFGS: 356 15:44:47 -1043.540764 14.293649 BFGS: 357 15:44:48 -1043.963274 5.220469 BFGS: 358 15:44:48 -1044.032283 0.512258 BFGS: 359 15:44:48 -1044.037811 0.095163 BFGS: 360 15:44:48 -1044.037979 0.010993 BFGS: 361 15:44:48 -1044.037980 0.003648 BFGS: 362 15:44:48 -1044.037980 0.000334 BFGS: 363 15:44:48 -1044.037980 0.000017 BFGS: 364 15:44:48 -1044.037980 0.000006 BFGS: 365 15:44:48 -1044.037980 0.000000 BFGS: 366 15:44:48 -1044.037980 0.000000 BFGS: 367 15:44:48 -1044.037980 0.000000 Minimization converged after 367 steps. Maximum force component: 2.940966076315295e-09 eV/Angstrom Maximum stress component: 5.97370719711651e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.00000000e+00 8.34952731e-01 7.50000000e-01] [5.00000000e-01 1.65047269e-01 2.50000000e-01] [1.91586821e-13 3.34952731e-01 7.50000000e-01] [5.00000000e-01 6.65047269e-01 2.50000000e-01] [1.91548288e-13 1.65047269e-01 2.50000000e-01] [5.00000000e-01 8.34952731e-01 7.50000000e-01] [1.00000000e+00 6.65047269e-01 2.50000000e-01] [5.00000000e-01 3.34952731e-01 7.50000000e-01] [7.50000000e-01 8.22605366e-02 7.50000000e-01] [7.50000000e-01 9.17739463e-01 2.50000000e-01] [2.50000000e-01 5.82260537e-01 7.50000000e-01] [2.50000000e-01 4.17739463e-01 2.50000000e-01] [2.50000000e-01 9.17739463e-01 2.50000000e-01] [2.50000000e-01 8.22605366e-02 7.50000000e-01] [7.50000000e-01 4.17739463e-01 2.50000000e-01] [7.50000000e-01 5.82260537e-01 7.50000000e-01]] cellpar = Cell([[2.8671243006786598, -9.161451192056216e-35, 0.0], [-1.2773942646659401e-34, 4.953081564622472, 0.0], [0.0, 0.0, 2.3337298808405658]]) forces = [[-3.57224290e-10 -2.94096608e-09 -2.18035067e-09] [ 3.57224290e-10 2.94096608e-09 -2.18035067e-09] [ 3.57224290e-10 -2.94096608e-09 2.18035067e-09] [-3.57224290e-10 2.94096608e-09 2.18035067e-09] [ 3.57224290e-10 2.94096608e-09 2.18035067e-09] [-3.57224290e-10 -2.94096608e-09 2.18035067e-09] [-3.57224290e-10 2.94096608e-09 -2.18035067e-09] [ 3.57224290e-10 -2.94096608e-09 -2.18035067e-09] [-1.58981642e-09 -5.51616195e-10 2.38463919e-09] [ 1.58981642e-09 5.51616195e-10 2.38463919e-09] [ 1.58981642e-09 -5.51616195e-10 -2.38463919e-09] [-1.58981642e-09 5.51616195e-10 -2.38463919e-09] [ 1.58981642e-09 5.51616195e-10 -2.38463919e-09] [-1.58981642e-09 -5.51616195e-10 -2.38463919e-09] [-1.58981642e-09 5.51616195e-10 2.38463919e-09] [ 1.58981642e-09 -5.51616195e-10 2.38463919e-09]] stress = [-5.97370720e-10 1.66796093e-10 3.78937822e-10 0.00000000e+00 0.00000000e+00 -2.82449222e-44] energy per atom = -65.2523737568362 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oP16_61_c_c, while relaxed is AB_oP4_51_e_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.