element(s): ['C', 'O'] AFLOW prototype label: AB2_oP12_60_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9642', '1.5180694', '1.1296281', '0.63983304', '0.80979743', '0.63943752', '0.37488691'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0.63983304 0.25 ] [0.80979743 0.63943752 0.37488691]] spacegroup = 60 cell = [[4.9642, 0, 0], [0, 7.536, 0], [0, 0, 5.6077]] ========================================= Step Time Energy fmax BFGS: 0 13:35:22 151.826780 381.1087 BFGS: 1 13:35:23 38.051537 186.4159 BFGS: 2 13:35:23 10.276646 137.0126 BFGS: 3 13:35:23 -6.410081 106.2148 BFGS: 4 13:35:23 -17.337379 85.2196 BFGS: 5 13:35:23 -25.436346 68.9416 BFGS: 6 13:35:23 -33.148099 52.5319 BFGS: 7 13:35:23 -40.569534 35.2369 BFGS: 8 13:35:23 -45.735580 21.2331 BFGS: 9 13:35:23 -48.847175 10.2984 BFGS: 10 13:35:23 -50.166730 2.1690 BFGS: 11 13:35:23 -50.295293 1.0204 BFGS: 12 13:35:23 -50.346854 1.2662 BFGS: 13 13:35:23 -50.459689 1.6787 BFGS: 14 13:35:23 -50.576507 1.9778 BFGS: 15 13:35:23 -50.692049 2.2491 BFGS: 16 13:35:23 -50.807208 2.5063 BFGS: 17 13:35:23 -50.922477 2.7525 BFGS: 18 13:35:23 -51.037899 3.0205 BFGS: 19 13:35:23 -51.154880 3.3142 BFGS: 20 13:35:23 -51.274197 3.5852 BFGS: 21 13:35:23 -51.396632 3.8333 BFGS: 22 13:35:23 -51.522950 4.0599 BFGS: 23 13:35:23 -51.654143 4.2654 BFGS: 24 13:35:23 -51.791193 4.4503 BFGS: 25 13:35:23 -51.935537 4.6103 BFGS: 26 13:35:23 -52.087859 4.7558 BFGS: 27 13:35:23 -52.248904 4.8895 BFGS: 28 13:35:23 -52.420235 4.9998 BFGS: 29 13:35:23 -52.601757 5.0942 BFGS: 30 13:35:23 -52.794194 5.1737 BFGS: 31 13:35:23 -52.998237 5.2393 BFGS: 32 13:35:23 -53.214557 5.2918 BFGS: 33 13:35:23 -53.443813 5.3872 BFGS: 34 13:35:23 -53.686663 5.4946 BFGS: 35 13:35:23 -53.943769 5.5986 BFGS: 36 13:35:23 -54.215804 5.6995 BFGS: 37 13:35:23 -54.504159 5.7989 BFGS: 38 13:35:23 -54.811016 5.9163 BFGS: 39 13:35:23 -55.136446 6.0108 BFGS: 40 13:35:23 -55.480027 6.1035 BFGS: 41 13:35:23 -55.842573 6.1946 BFGS: 42 13:35:23 -56.224930 6.2845 BFGS: 43 13:35:23 -56.627975 6.3733 BFGS: 44 13:35:23 -57.052619 6.4614 BFGS: 45 13:35:23 -57.499801 6.5489 BFGS: 46 13:35:23 -57.970818 6.6424 BFGS: 47 13:35:23 -58.467043 6.7294 BFGS: 48 13:35:24 -58.988734 6.8166 BFGS: 49 13:35:24 -59.537267 6.9068 BFGS: 50 13:35:24 -60.112718 6.9952 BFGS: 51 13:35:24 -60.717840 7.0873 BFGS: 52 13:35:24 -61.349831 7.1776 BFGS: 53 13:35:24 -62.012430 7.2695 BFGS: 54 13:35:24 -62.707283 7.3743 BFGS: 55 13:35:24 -63.434035 7.4704 BFGS: 56 13:35:24 -64.194537 7.5690 BFGS: 57 13:35:24 -64.989813 7.6706 BFGS: 58 13:35:24 -65.821313 7.7860 BFGS: 59 13:35:24 -66.689708 7.8989 BFGS: 60 13:35:24 -67.598193 8.1918 BFGS: 61 13:35:24 -68.545315 8.4983 BFGS: 62 13:35:24 -69.531937 8.8184 BFGS: 63 13:35:24 -70.559371 9.1525 BFGS: 64 13:35:24 -71.629245 9.4995 BFGS: 65 13:35:24 -72.740778 9.8594 BFGS: 66 13:35:24 -73.894626 10.2318 BFGS: 67 13:35:24 -75.091359 10.6160 BFGS: 68 13:35:25 -76.331573 11.0138 BFGS: 69 13:35:25 -77.620378 11.4206 BFGS: 70 13:35:25 -78.952701 11.8363 BFGS: 71 13:35:25 -80.328699 12.2596 BFGS: 72 13:35:25 -81.752018 12.7424 BFGS: 73 13:35:25 -83.216442 13.1760 BFGS: 74 13:35:25 -84.724412 13.6124 BFGS: 75 13:35:25 -86.278021 14.0543 BFGS: 76 13:35:25 -87.875089 14.4888 BFGS: 77 13:35:25 -89.511554 14.9216 BFGS: 78 13:35:25 -91.189569 15.3403 BFGS: 79 13:35:25 -92.900691 15.7441 BFGS: 80 13:35:25 -94.642200 16.1284 BFGS: 81 13:35:25 -96.412623 16.4881 BFGS: 82 13:35:25 -98.206100 16.8681 BFGS: 83 13:35:25 -100.011389 17.1638 BFGS: 84 13:35:25 -101.830344 17.4101 BFGS: 85 13:35:25 -103.652217 17.6190 BFGS: 86 13:35:25 -105.472365 17.7523 BFGS: 87 13:35:26 -107.271711 17.8163 BFGS: 88 13:35:26 -109.031068 17.8050 BFGS: 89 13:35:26 -110.747195 17.7129 BFGS: 90 13:35:26 -112.418097 17.5348 BFGS: 91 13:35:26 -114.046403 17.3230 BFGS: 92 13:35:26 -115.616751 16.9568 BFGS: 93 13:35:26 -117.128585 16.4894 BFGS: 94 13:35:26 -118.580185 15.9693 BFGS: 95 13:35:26 -119.962590 15.3008 BFGS: 96 13:35:26 -121.284560 14.5340 BFGS: 97 13:35:26 -122.554202 13.6791 BFGS: 98 13:35:26 -123.780466 12.8009 BFGS: 99 13:35:26 -124.974975 11.8105 BFGS: 100 13:35:26 -126.160975 10.7521 BFGS: 101 13:35:26 -127.357420 9.6414 BFGS: 102 13:35:26 -128.577988 8.4627 BFGS: 103 13:35:26 -129.796689 7.1468 BFGS: 104 13:35:26 -131.026956 5.6455 BFGS: 105 13:35:27 -132.278577 5.6300 BFGS: 106 13:35:27 -133.573462 6.8562 BFGS: 107 13:35:27 -134.933307 8.3497 BFGS: 108 13:35:27 -136.393759 10.1362 BFGS: 109 13:35:27 -137.737540 11.8927 BFGS: 110 13:35:27 -138.959689 13.5299 BFGS: 111 13:35:27 -140.107257 15.0618 BFGS: 112 13:35:27 -141.218120 16.5124 BFGS: 113 13:35:27 -142.310882 17.8830 BFGS: 114 13:35:27 -143.370266 19.1224 BFGS: 115 13:35:27 -144.380425 20.1703 BFGS: 116 13:35:27 -145.900211 24.8643 BFGS: 117 13:35:27 -146.931351 28.1423 BFGS: 118 13:35:27 -147.781743 30.8877 BFGS: 119 13:35:27 -148.501836 32.9213 BFGS: 120 13:35:27 -149.165164 34.3051 BFGS: 121 13:35:27 -149.777102 35.1386 BFGS: 122 13:35:27 -150.324572 35.5620 BFGS: 123 13:35:27 -150.836873 35.8120 BFGS: 124 13:35:28 -151.327523 36.0336 BFGS: 125 13:35:28 -151.807235 36.2721 BFGS: 126 13:35:28 -152.287923 36.5020 BFGS: 127 13:35:28 -152.776649 36.6632 BFGS: 128 13:35:28 -153.282132 36.7052 BFGS: 129 13:35:28 -153.813545 36.5334 BFGS: 130 13:35:28 -154.348350 36.3346 BFGS: 131 13:35:28 -154.884881 36.1200 BFGS: 132 13:35:28 -155.435704 35.8370 BFGS: 133 13:35:28 -156.029885 35.3509 BFGS: 134 13:35:28 -156.657888 34.6033 BFGS: 135 13:35:28 -157.302631 33.7316 BFGS: 136 13:35:28 -157.953385 32.9431 BFGS: 137 13:35:28 -158.601928 32.1193 BFGS: 138 13:35:28 -159.256727 33.4264 BFGS: 139 13:35:29 -159.908449 34.8950 BFGS: 140 13:35:29 -160.553700 36.3195 BFGS: 141 13:35:29 -161.190666 37.6076 BFGS: 142 13:35:29 -161.821353 38.7185 BFGS: 143 13:35:29 -162.447372 39.6134 BFGS: 144 13:35:29 -163.081085 40.2135 BFGS: 145 13:35:29 -163.748554 40.6674 BFGS: 146 13:35:29 -164.458675 40.9556 BFGS: 147 13:35:29 -165.219176 41.1592 BFGS: 148 13:35:29 -166.033024 41.2232 BFGS: 149 13:35:29 -166.903358 41.0871 BFGS: 150 13:35:29 -167.835936 40.8199 BFGS: 151 13:35:29 -168.833593 40.6558 BFGS: 152 13:35:29 -169.900446 41.9036 BFGS: 153 13:35:29 -171.040535 43.0643 BFGS: 154 13:35:29 -172.256341 44.1386 BFGS: 155 13:35:29 -173.549226 45.1151 BFGS: 156 13:35:29 -174.920155 45.9958 BFGS: 157 13:35:30 -176.369957 46.7803 BFGS: 158 13:35:30 -177.899794 47.4692 BFGS: 159 13:35:30 -179.510685 48.0613 BFGS: 160 13:35:30 -181.202173 48.5581 BFGS: 161 13:35:30 -182.974939 48.9667 BFGS: 162 13:35:30 -184.829473 49.2704 BFGS: 163 13:35:30 -186.765076 49.4662 BFGS: 164 13:35:30 -188.782470 49.5792 BFGS: 165 13:35:30 -190.876959 49.5558 BFGS: 166 13:35:30 -193.047899 49.4086 BFGS: 167 13:35:30 -195.285488 49.0639 BFGS: 168 13:35:30 -197.559042 48.3548 BFGS: 169 13:35:30 -199.730663 46.6270 BFGS: 170 13:35:30 -201.857487 44.5252 BFGS: 171 13:35:30 -203.915092 42.1163 BFGS: 172 13:35:30 -205.904792 39.5828 BFGS: 173 13:35:30 -207.843161 37.0757 BFGS: 174 13:35:30 -209.734331 34.6391 BFGS: 175 13:35:31 -211.578598 32.2591 BFGS: 176 13:35:31 -213.381488 29.9659 BFGS: 177 13:35:31 -215.140487 27.7541 BFGS: 178 13:35:31 -216.862535 27.2662 BFGS: 179 13:35:31 -218.543834 30.0223 BFGS: 180 13:35:31 -220.189246 32.7171 BFGS: 181 13:35:31 -221.790753 35.2475 BFGS: 182 13:35:31 -223.356816 37.6707 BFGS: 183 13:35:31 -224.892420 40.0128 BFGS: 184 13:35:31 -226.391263 42.2872 BFGS: 185 13:35:31 -227.853885 44.4926 BFGS: 186 13:35:31 -229.282573 46.6650 BFGS: 187 13:35:31 -230.682332 48.8148 BFGS: 188 13:35:31 -232.047891 51.0040 BFGS: 189 13:35:31 -233.427926 53.1660 BFGS: 190 13:35:31 -234.906117 55.3205 BFGS: 191 13:35:31 -236.376515 57.5074 BFGS: 192 13:35:31 -237.847561 59.6853 BFGS: 193 13:35:31 -239.327895 61.8923 BFGS: 194 13:35:31 -240.826120 64.0809 BFGS: 195 13:35:31 -242.350175 66.2968 BFGS: 196 13:35:31 -243.910167 68.6679 BFGS: 197 13:35:32 -245.522694 71.0636 BFGS: 198 13:35:32 -247.190603 73.4121 BFGS: 199 13:35:32 -248.918619 75.8837 BFGS: 200 13:35:32 -250.716658 78.3285 BFGS: 201 13:35:32 -252.587504 80.8169 BFGS: 202 13:35:32 -254.538948 83.4720 BFGS: 203 13:35:32 -256.575890 86.0772 BFGS: 204 13:35:32 -258.698206 88.6911 BFGS: 205 13:35:32 -260.901023 91.2745 BFGS: 206 13:35:32 -263.177902 93.7768 BFGS: 207 13:35:32 -265.521288 96.2366 BFGS: 208 13:35:32 -267.918595 98.4680 BFGS: 209 13:35:32 -270.351663 100.5425 BFGS: 210 13:35:32 -272.794182 102.1433 BFGS: 211 13:35:32 -275.219428 103.2263 BFGS: 212 13:35:32 -277.602940 103.7133 BFGS: 213 13:35:32 -279.908992 103.2779 BFGS: 214 13:35:32 -282.101127 101.5183 BFGS: 215 13:35:32 -284.129659 98.0264 BFGS: 216 13:35:32 -285.948123 92.4201 BFGS: 217 13:35:33 -287.506108 83.9983 BFGS: 218 13:35:33 -288.763122 71.8159 BFGS: 219 13:35:33 -289.755599 54.8767 BFGS: 220 13:35:33 -290.645321 43.4379 BFGS: 221 13:35:33 -292.684282 36.2734 BFGS: 222 13:35:33 -295.913994 43.8521 BFGS: 223 13:35:33 -300.587640 50.0452 BFGS: 224 13:35:33 -304.596054 52.6403 BFGS: 225 13:35:33 -308.310132 53.4015 BFGS: 226 13:35:33 -311.680820 52.6836 BFGS: 227 13:35:33 -314.523305 50.3880 BFGS: 228 13:35:33 -316.555460 46.3934 BFGS: 229 13:35:33 -317.469713 40.6314 BFGS: 230 13:35:33 -317.870366 41.6403 BFGS: 231 13:35:33 -319.878635 44.4662 BFGS: 232 13:35:33 -321.231859 45.4463 BFGS: 233 13:35:33 -322.272642 44.8421 BFGS: 234 13:35:33 -323.661127 43.1350 BFGS: 235 13:35:34 -325.375209 41.1094 BFGS: 236 13:35:34 -327.306741 39.0717 BFGS: 237 13:35:34 -329.363351 37.0205 BFGS: 238 13:35:34 -331.479308 34.9563 BFGS: 239 13:35:34 -333.594549 32.8472 BFGS: 240 13:35:34 -335.661388 30.6734 BFGS: 241 13:35:34 -337.647396 28.4368 BFGS: 242 13:35:34 -339.535427 26.1937 BFGS: 243 13:35:34 -341.312988 26.7278 BFGS: 244 13:35:34 -342.988221 27.3972 BFGS: 245 13:35:34 -344.559514 28.0245 BFGS: 246 13:35:34 -346.049672 28.6254 BFGS: 247 13:35:34 -347.469050 29.1145 BFGS: 248 13:35:34 -348.848710 29.4967 BFGS: 249 13:35:34 -350.204201 29.7122 BFGS: 250 13:35:34 -351.577230 29.7727 BFGS: 251 13:35:34 -352.976905 29.6303 BFGS: 252 13:35:35 -354.410639 29.2908 BFGS: 253 13:35:35 -355.895492 28.7482 BFGS: 254 13:35:35 -357.413798 28.0061 BFGS: 255 13:35:35 -358.917328 27.0854 BFGS: 256 13:35:35 -360.373550 25.9466 BFGS: 257 13:35:35 -361.747101 24.6044 BFGS: 258 13:35:35 -363.001600 23.0822 BFGS: 259 13:35:35 -364.102221 21.3803 BFGS: 260 13:35:35 -365.026861 19.5111 BFGS: 261 13:35:35 -365.773540 17.4749 BFGS: 262 13:35:35 -366.366404 15.3580 BFGS: 263 13:35:35 -366.861990 14.1943 BFGS: 264 13:35:35 -367.328006 13.9066 BFGS: 265 13:35:35 -367.861939 15.7602 BFGS: 266 13:35:35 -368.689134 19.9615 BFGS: 267 13:35:36 -369.664962 23.8919 BFGS: 268 13:35:36 -371.258981 26.6974 BFGS: 269 13:35:36 -373.718778 29.2408 BFGS: 270 13:35:36 -377.099930 31.6484 BFGS: 271 13:35:36 -381.388651 33.0085 BFGS: 272 13:35:36 -386.470166 33.9642 BFGS: 273 13:35:36 -392.120667 34.1602 BFGS: 274 13:35:36 -397.902821 33.7714 BFGS: 275 13:35:36 -403.088895 32.2831 BFGS: 276 13:35:36 -406.558333 29.3469 BFGS: 277 13:35:36 -407.218656 29.3512 BFGS: 278 13:35:36 -407.604935 34.7274 BFGS: 279 13:35:36 -408.110619 38.6190 BFGS: 280 13:35:36 -408.482451 41.8738 BFGS: 281 13:35:36 -408.671161 42.9109 BFGS: 282 13:35:37 -408.750524 43.3877 BFGS: 283 13:35:37 -408.834434 44.2110 BFGS: 284 13:35:37 -408.948725 46.0729 BFGS: 285 13:35:37 -409.222744 50.0534 BFGS: 286 13:35:37 -409.682988 55.7607 BFGS: 287 13:35:37 -410.476350 62.6306 BFGS: 288 13:35:37 -411.780141 69.1576 BFGS: 289 13:35:37 -413.584008 73.7130 BFGS: 290 13:35:37 -416.076188 76.8993 BFGS: 291 13:35:37 -419.710897 79.0638 BFGS: 292 13:35:37 -424.868006 79.8444 BFGS: 293 13:35:37 -430.187530 77.8210 BFGS: 294 13:35:37 -434.043585 73.4467 BFGS: 295 13:35:37 -437.397773 66.0080 BFGS: 296 13:35:38 -440.422748 54.7608 BFGS: 297 13:35:38 -443.057130 38.3719 BFGS: 298 13:35:38 -444.994153 14.8399 BFGS: 299 13:35:38 -445.464027 8.0035 BFGS: 300 13:35:38 -445.555926 7.7671 BFGS: 301 13:35:38 -445.609652 7.3158 BFGS: 302 13:35:38 -445.622291 7.2334 BFGS: 303 13:35:38 -445.659983 7.0786 BFGS: 304 13:35:38 -445.702636 7.0377 BFGS: 305 13:35:38 -445.864864 7.8993 BFGS: 306 13:35:38 -446.206913 10.0467 BFGS: 307 13:35:38 -447.011647 13.2417 BFGS: 308 13:35:38 -447.817633 15.1714 BFGS: 309 13:35:39 -448.660691 16.1419 BFGS: 310 13:35:39 -449.514541 15.7886 BFGS: 311 13:35:39 -450.211241 14.9357 BFGS: 312 13:35:39 -450.490146 16.1206 BFGS: 313 13:35:39 -450.514274 16.4640 BFGS: 314 13:35:39 -450.535241 16.9369 BFGS: 315 13:35:39 -450.547066 17.2821 BFGS: 316 13:35:39 -450.552376 17.4408 BFGS: 317 13:35:39 -450.555025 17.5994 BFGS: 318 13:35:39 -450.555817 17.6575 BFGS: 319 13:35:39 -450.557162 17.7977 BFGS: 320 13:35:39 -450.558164 17.8783 BFGS: 321 13:35:39 -450.561938 18.0973 BFGS: 322 13:35:40 -450.570371 18.4557 BFGS: 323 13:35:40 -450.598568 19.4011 BFGS: 324 13:35:40 -450.641614 20.2738 BFGS: 325 13:35:40 -450.731718 21.0168 BFGS: 326 13:35:40 -450.881124 21.7477 BFGS: 327 13:35:40 -451.098063 22.4128 BFGS: 328 13:35:40 -451.393454 22.9981 BFGS: 329 13:35:40 -451.771538 23.5884 BFGS: 330 13:35:40 -452.235723 24.1638 BFGS: 331 13:35:40 -452.789672 24.7108 BFGS: 332 13:35:40 -453.435534 25.1959 BFGS: 333 13:35:40 -454.169017 25.6710 BFGS: 334 13:35:40 -454.992268 26.1175 BFGS: 335 13:35:41 -455.903873 26.5430 BFGS: 336 13:35:41 -456.902167 26.9984 BFGS: 337 13:35:41 -457.987741 27.3923 BFGS: 338 13:35:41 -459.158565 27.8003 BFGS: 339 13:35:41 -460.409735 28.1780 BFGS: 340 13:35:41 -461.740043 28.5301 BFGS: 341 13:35:41 -463.147015 28.8700 BFGS: 342 13:35:41 -464.626106 29.2042 BFGS: 343 13:35:41 -466.176616 29.5220 BFGS: 344 13:35:41 -467.793026 29.8064 BFGS: 345 13:35:41 -469.471658 30.0808 BFGS: 346 13:35:41 -471.210556 30.3306 BFGS: 347 13:35:41 -473.003027 30.5531 BFGS: 348 13:35:42 -474.848330 30.7979 BFGS: 349 13:35:42 -476.737778 30.9742 BFGS: 350 13:35:42 -478.674878 31.1763 BFGS: 351 13:35:42 -480.639093 31.3012 BFGS: 352 13:35:42 -482.643548 31.4095 BFGS: 353 13:35:42 -484.660922 31.4059 BFGS: 354 13:35:42 -486.704236 31.3724 BFGS: 355 13:35:42 -488.742129 31.2464 BFGS: 356 13:35:42 -490.794394 31.1256 BFGS: 357 13:35:42 -492.825509 30.8843 BFGS: 358 13:35:42 -494.843009 30.5429 BFGS: 359 13:35:42 -496.826240 30.0794 BFGS: 360 13:35:43 -498.767315 29.4873 BFGS: 361 13:35:43 -500.649918 28.7370 BFGS: 362 13:35:43 -502.463087 27.8262 BFGS: 363 13:35:43 -504.189052 26.7269 BFGS: 364 13:35:43 -505.813405 25.4289 BFGS: 365 13:35:43 -507.316414 23.9171 BFGS: 366 13:35:43 -508.683887 22.2029 BFGS: 367 13:35:43 -509.893371 20.1589 BFGS: 368 13:35:43 -510.920989 17.7034 BFGS: 369 13:35:43 -511.742285 14.8887 BFGS: 370 13:35:43 -512.330788 11.6906 BFGS: 371 13:35:43 -512.661009 8.0743 BFGS: 372 13:35:44 -512.725552 5.3561 BFGS: 373 13:35:44 -512.727697 5.5807 BFGS: 374 13:35:44 -512.731791 5.8395 BFGS: 375 13:35:44 -512.736312 5.9394 BFGS: 376 13:35:44 -512.747950 5.9891 BFGS: 377 13:35:44 -512.776798 5.8181 BFGS: 378 13:35:44 -512.853659 5.1413 BFGS: 379 13:35:44 -512.996271 4.1933 BFGS: 380 13:35:44 -513.158306 2.5946 BFGS: 381 13:35:44 -513.257346 1.3060 BFGS: 382 13:35:44 -513.278621 0.3567 BFGS: 383 13:35:44 -513.279667 0.0791 BFGS: 384 13:35:45 -513.279690 0.0282 BFGS: 385 13:35:45 -513.279693 0.0022 BFGS: 386 13:35:45 -513.279694 0.0006 BFGS: 387 13:35:45 -513.279694 0.0001 BFGS: 388 13:35:45 -513.279694 0.0000 BFGS: 389 13:35:45 -513.279694 0.0000 BFGS: 390 13:35:45 -513.279694 0.0000 BFGS: 391 13:35:45 -513.279694 0.0000 BFGS: 392 13:35:45 -513.279694 0.0000 BFGS: 393 13:35:45 -513.279694 0.0000 Minimization converged after 393 steps. Maximum force component: 5.475794406556608e-09 eV/Angstrom Maximum stress component: 1.5329608307744756e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 9.13910591e-01 2.50000000e-01] [5.00000000e-01 5.86089409e-01 7.50000000e-01] [0.00000000e+00 8.60894086e-02 7.50000000e-01] [5.00000000e-01 4.13910591e-01 2.50000000e-01] [1.93223215e-12 6.39894425e-01 4.28990298e-01] [5.00000000e-01 8.60105575e-01 9.28990298e-01] [1.00000000e+00 6.39894425e-01 7.10097020e-02] [5.00000000e-01 8.60105575e-01 5.71009702e-01] [1.00000000e+00 3.60105575e-01 5.71009702e-01] [5.00000000e-01 1.39894425e-01 7.10097020e-02] [1.93312033e-12 3.60105575e-01 9.28990298e-01] [5.00000000e-01 1.39894425e-01 4.28990298e-01]] cellpar = Cell([[1.40827429773243, 2.2656046311855815e-34, 0.0], [1.190689214211007e-34, 4.374079246665501, 0.0], [0.0, 0.0, 3.6194950521405342]]) forces = [[ 4.44373015e-30 5.47579441e-09 0.00000000e+00] [-1.49059241e-43 -5.47579441e-09 1.14211126e-29] [-4.44373015e-30 -5.47579441e-09 0.00000000e+00] [ 1.49059241e-43 5.47579441e-09 0.00000000e+00] [-7.74862958e-10 -2.83318171e-09 2.41070816e-09] [ 7.74862958e-10 2.83318171e-09 2.41070816e-09] [ 7.74862958e-10 -2.83318171e-09 -2.41070816e-09] [-7.74862958e-10 2.83318171e-09 -2.41070816e-09] [ 7.74862958e-10 2.83318171e-09 -2.41070816e-09] [-7.74862958e-10 -2.83318171e-09 -2.41070816e-09] [-7.74862958e-10 2.83318171e-09 2.41070816e-09] [ 7.74862958e-10 -2.83318171e-09 2.41070816e-09]] stress = [ 1.80249961e-10 -1.53296083e-09 -1.23017749e-09 0.00000000e+00 0.00000000e+00 2.56127688e-31] energy per atom = -42.77330780097401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP12_60_c_d, while relaxed is AB2_oC12_63_c_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.