element(s): ['Mn', 'O'] AFLOW prototype label: AB2_mC18_12_ai_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['14.0351', '0.20899032', '0.32098097', '91.2046', '0.65815825', '0.5079558', '0.4442905', '0.211193', '0.89275409', '0.71959607', '0.77666961', '0.28890324'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.34184175 0. 0.4920442 ] [0.5557095 0. 0.788807 ] [0.10724591 0. 0.28040393] [0.22333039 0. 0.71109676]] spacegroup = 12 cell = [[14.0351, 0, 0], [0, 2.9332, 0], [-0.094707206527557, 0, 4.5040043899881]] ========================================= Step Time Energy fmax BFGS: 0 16:24:16 -85.267998 7.079662 BFGS: 1 16:24:17 -87.445121 5.232773 BFGS: 2 16:24:17 -89.161584 4.087031 BFGS: 3 16:24:18 -90.673811 3.309502 BFGS: 4 16:24:18 -92.034034 2.800106 BFGS: 5 16:24:19 -93.076965 2.170108 BFGS: 6 16:24:19 -93.942952 1.942925 BFGS: 7 16:24:19 -94.638604 2.135495 BFGS: 8 16:24:20 -95.240521 2.845073 BFGS: 9 16:24:20 -95.832003 3.521347 BFGS: 10 16:24:21 -96.446832 4.141233 BFGS: 11 16:24:21 -97.073512 4.710917 BFGS: 12 16:24:22 -97.807207 5.205426 BFGS: 13 16:24:22 -98.660955 5.635543 BFGS: 14 16:24:23 -99.632819 6.037754 BFGS: 15 16:24:23 -100.720392 6.406022 BFGS: 16 16:24:24 -101.931058 6.772046 BFGS: 17 16:24:24 -103.279050 7.140882 BFGS: 18 16:24:25 -104.785422 7.516363 BFGS: 19 16:24:25 -106.481353 7.910898 BFGS: 20 16:24:25 -108.408897 8.331012 BFGS: 21 16:24:26 -110.627068 8.794323 BFGS: 22 16:24:26 -113.206891 9.295019 BFGS: 23 16:24:27 -116.246765 9.853835 BFGS: 24 16:24:27 -119.876309 10.489355 BFGS: 25 16:24:28 -124.260206 11.171028 BFGS: 26 16:24:28 -129.585871 11.859875 BFGS: 27 16:24:29 -135.817065 12.240084 BFGS: 28 16:24:29 -141.508166 11.824833 BFGS: 29 16:24:30 -145.494135 10.876725 BFGS: 30 16:24:30 -148.364693 10.032083 BFGS: 31 16:24:31 -150.978790 10.082875 BFGS: 32 16:24:31 -153.391578 10.221967 BFGS: 33 16:24:32 -155.539524 10.308233 BFGS: 34 16:24:32 -157.432657 10.367872 BFGS: 35 16:24:33 -159.197163 10.443563 BFGS: 36 16:24:33 -160.870515 10.523598 BFGS: 37 16:24:34 -162.515458 10.632294 BFGS: 38 16:24:34 -164.149357 10.769209 BFGS: 39 16:24:35 -165.781619 10.942183 BFGS: 40 16:24:35 -167.409958 11.557017 BFGS: 41 16:24:36 -169.030136 12.363118 BFGS: 42 16:24:37 -170.627786 13.166535 BFGS: 43 16:24:37 -172.183825 13.950258 BFGS: 44 16:24:38 -173.685278 14.711527 BFGS: 45 16:24:38 -175.125343 15.435727 BFGS: 46 16:24:39 -176.505660 16.116665 BFGS: 47 16:24:39 -177.829585 16.768631 BFGS: 48 16:24:40 -179.101558 17.374735 BFGS: 49 16:24:40 -180.327660 17.932469 BFGS: 50 16:24:41 -181.513876 18.453116 BFGS: 51 16:24:41 -182.665281 18.930321 BFGS: 52 16:24:42 -183.786905 19.367701 BFGS: 53 16:24:42 -184.883794 19.761434 BFGS: 54 16:24:43 -185.957547 20.111585 BFGS: 55 16:24:43 -187.010690 20.418983 BFGS: 56 16:24:44 -188.044932 20.682921 BFGS: 57 16:24:45 -189.061103 20.914249 BFGS: 58 16:24:45 -190.062702 21.097285 BFGS: 59 16:24:46 -191.047905 21.225749 BFGS: 60 16:24:47 -192.015791 21.317766 BFGS: 61 16:24:47 -192.966577 21.359514 BFGS: 62 16:24:48 -193.900069 21.363987 BFGS: 63 16:24:49 -194.815747 21.316307 BFGS: 64 16:24:50 -195.714310 21.232735 BFGS: 65 16:24:50 -196.595206 21.096939 BFGS: 66 16:24:51 -197.457760 20.923342 BFGS: 67 16:24:52 -198.301637 20.691107 BFGS: 68 16:24:53 -199.127728 20.426212 BFGS: 69 16:24:54 -199.933083 20.092371 BFGS: 70 16:24:54 -200.688681 19.755884 BFGS: 71 16:24:55 -201.394550 19.355866 BFGS: 72 16:24:56 -202.058011 18.987959 BFGS: 73 16:24:57 -202.678936 18.538205 BFGS: 74 16:24:57 -203.269300 18.158800 BFGS: 75 16:24:58 -203.826037 17.682893 BFGS: 76 16:24:58 -204.362431 17.300387 BFGS: 77 16:24:59 -204.875268 16.852259 BFGS: 78 16:24:59 -205.374663 16.451978 BFGS: 79 16:25:00 -205.859852 16.042312 BFGS: 80 16:25:01 -206.336934 15.645116 BFGS: 81 16:25:01 -206.806305 15.267140 BFGS: 82 16:25:02 -207.271629 14.890136 BFGS: 83 16:25:03 -207.733197 14.539127 BFGS: 84 16:25:03 -208.193724 14.181107 BFGS: 85 16:25:04 -208.652588 13.855296 BFGS: 86 16:25:04 -209.111813 13.528402 BFGS: 87 16:25:05 -209.571644 13.223479 BFGS: 88 16:25:05 -210.032283 12.921506 BFGS: 89 16:25:06 -210.494191 12.637499 BFGS: 90 16:25:07 -210.957580 12.356125 BFGS: 91 16:25:07 -211.421956 12.087953 BFGS: 92 16:25:08 -211.887740 11.827601 BFGS: 93 16:25:08 -212.355003 11.713784 BFGS: 94 16:25:09 -212.824355 11.654090 BFGS: 95 16:25:10 -213.296698 11.596618 BFGS: 96 16:25:10 -213.770531 11.539250 BFGS: 97 16:25:11 -214.246419 11.483640 BFGS: 98 16:25:11 -214.723623 11.427133 BFGS: 99 16:25:12 -215.202523 11.372671 BFGS: 100 16:25:13 -215.683003 11.318715 BFGS: 101 16:25:13 -216.165119 11.263082 BFGS: 102 16:25:14 -216.648620 11.207495 BFGS: 103 16:25:14 -217.133251 11.149173 BFGS: 104 16:25:15 -217.618967 11.088175 BFGS: 105 16:25:16 -218.105331 11.023616 BFGS: 106 16:25:16 -218.592150 10.955469 BFGS: 107 16:25:17 -219.079304 10.883258 BFGS: 108 16:25:18 -219.566120 10.803998 BFGS: 109 16:25:19 -220.052588 10.717752 BFGS: 110 16:25:19 -220.538209 10.623644 BFGS: 111 16:25:20 -221.022736 10.523240 BFGS: 112 16:25:21 -221.505981 10.415779 BFGS: 113 16:25:21 -221.987533 10.296731 BFGS: 114 16:25:22 -222.467833 10.168322 BFGS: 115 16:25:23 -222.946822 10.027802 BFGS: 116 16:25:24 -223.424561 9.875134 BFGS: 117 16:25:24 -223.902149 9.709065 BFGS: 118 16:25:25 -224.381241 9.529159 BFGS: 119 16:25:26 -224.860499 9.340915 BFGS: 120 16:25:27 -225.342972 9.148679 BFGS: 121 16:25:28 -225.830821 9.116824 BFGS: 122 16:25:28 -226.323797 9.092057 BFGS: 123 16:25:29 -226.826780 9.063915 BFGS: 124 16:25:30 -227.339826 9.047766 BFGS: 125 16:25:31 -227.866787 9.045275 BFGS: 126 16:25:32 -228.407938 8.965929 BFGS: 127 16:25:33 -228.967411 8.899600 BFGS: 128 16:25:33 -229.542985 8.724722 BFGS: 129 16:25:34 -230.134046 8.575516 BFGS: 130 16:25:35 -230.738100 8.292164 BFGS: 131 16:25:36 -231.344010 8.030573 BFGS: 132 16:25:37 -231.901942 7.670824 BFGS: 133 16:25:37 -232.431225 7.338575 BFGS: 134 16:25:38 -232.909289 6.952996 BFGS: 135 16:25:39 -233.360827 6.586002 BFGS: 136 16:25:40 -233.766944 6.208901 BFGS: 137 16:25:41 -234.147943 5.826760 BFGS: 138 16:25:41 -234.493727 5.477209 BFGS: 139 16:25:42 -234.815896 5.106894 BFGS: 140 16:25:43 -235.111385 4.776690 BFGS: 141 16:25:44 -235.385916 4.438024 BFGS: 142 16:25:45 -235.640039 4.131921 BFGS: 143 16:25:45 -235.876263 3.820576 BFGS: 144 16:25:46 -236.096226 3.537190 BFGS: 145 16:25:47 -236.301361 3.254727 BFGS: 146 16:25:48 -236.493233 2.997760 BFGS: 147 16:25:49 -236.672765 2.742812 BFGS: 148 16:25:49 -236.841452 2.517444 BFGS: 149 16:25:50 -237.000024 2.291860 BFGS: 150 16:25:51 -237.149593 2.080934 BFGS: 151 16:25:52 -237.290451 1.871440 BFGS: 152 16:25:53 -237.423507 1.847022 BFGS: 153 16:25:54 -237.549230 1.829787 BFGS: 154 16:25:54 -237.668203 1.806236 BFGS: 155 16:25:55 -237.780463 1.779534 BFGS: 156 16:25:56 -237.887074 1.746571 BFGS: 157 16:25:57 -237.987638 1.717739 BFGS: 158 16:25:57 -238.083412 1.678123 BFGS: 159 16:25:58 -238.173748 1.633203 BFGS: 160 16:25:59 -238.259687 1.582907 BFGS: 161 16:26:00 -238.340605 1.533466 BFGS: 162 16:26:01 -238.417594 1.470660 BFGS: 163 16:26:01 -238.490157 1.415863 BFGS: 164 16:26:02 -238.559295 1.406320 BFGS: 165 16:26:03 -238.624117 1.402084 BFGS: 166 16:26:04 -238.685630 1.389664 BFGS: 167 16:26:04 -238.743677 1.368393 BFGS: 168 16:26:05 -238.798512 1.340072 BFGS: 169 16:26:06 -238.850170 1.300113 BFGS: 170 16:26:07 -238.898911 1.257123 BFGS: 171 16:26:07 -238.944788 1.206103 BFGS: 172 16:26:08 -238.988052 1.149822 BFGS: 173 16:26:09 -239.028730 1.085225 BFGS: 174 16:26:10 -239.067069 1.016942 BFGS: 175 16:26:11 -239.103140 0.942296 BFGS: 176 16:26:12 -239.137170 0.864979 BFGS: 177 16:26:12 -239.169163 0.806291 BFGS: 178 16:26:13 -239.199383 0.779282 BFGS: 179 16:26:14 -239.228480 0.751822 BFGS: 180 16:26:15 -239.255625 0.725311 BFGS: 181 16:26:16 -239.281917 0.690407 BFGS: 182 16:26:16 -239.306572 0.765926 BFGS: 183 16:26:17 -239.330491 0.802027 BFGS: 184 16:26:18 -239.353385 0.892623 BFGS: 185 16:26:19 -239.375975 0.949468 BFGS: 186 16:26:20 -239.397696 1.018789 BFGS: 187 16:26:20 -239.419431 1.112802 BFGS: 188 16:26:21 -239.440541 1.147466 BFGS: 189 16:26:22 -239.461988 1.262395 BFGS: 190 16:26:22 -239.483387 1.284013 BFGS: 191 16:26:23 -239.504864 1.400462 BFGS: 192 16:26:24 -239.526345 1.432271 BFGS: 193 16:26:25 -239.548001 1.543352 BFGS: 194 16:26:25 -239.569741 1.595749 BFGS: 195 16:26:26 -239.591202 1.705607 BFGS: 196 16:26:27 -239.612544 1.784848 BFGS: 197 16:26:28 -239.633999 1.894135 BFGS: 198 16:26:28 -239.655215 1.996684 BFGS: 199 16:26:29 -239.676528 2.112907 BFGS: 200 16:26:30 -239.698244 2.228881 BFGS: 201 16:26:31 -239.720274 2.353030 BFGS: 202 16:26:32 -239.743878 2.465642 BFGS: 203 16:26:32 -239.769753 2.597118 BFGS: 204 16:26:33 -239.799261 2.710221 BFGS: 205 16:26:34 -239.831528 2.860405 BFGS: 206 16:26:35 -239.867964 2.962727 BFGS: 207 16:26:36 -239.907047 3.165041 BFGS: 208 16:26:36 -239.188043 11.909171 BFGS: 209 16:26:37 -239.805269 6.781070 BFGS: 210 16:26:38 -239.973142 4.810812 BFGS: 211 16:26:39 -240.081198 3.907250 BFGS: 212 16:26:39 -240.172215 3.470581 BFGS: 213 16:26:40 -240.255757 3.435434 BFGS: 214 16:26:41 -240.334972 3.483091 BFGS: 215 16:26:42 -240.411196 3.585868 BFGS: 216 16:26:43 -240.485156 3.738517 BFGS: 217 16:26:43 -240.557022 3.930045 BFGS: 218 16:26:44 -240.626945 4.154673 BFGS: 219 16:26:45 -240.694796 4.408674 BFGS: 220 16:26:46 -240.760801 4.676909 BFGS: 221 16:26:46 -240.824978 4.978735 BFGS: 222 16:26:47 -240.887436 5.290103 BFGS: 223 16:26:48 -240.948437 5.617302 BFGS: 224 16:26:48 -241.008302 5.953127 BFGS: 225 16:26:49 -241.067606 6.285814 BFGS: 226 16:26:50 -241.126244 6.644194 BFGS: 227 16:26:50 -241.184639 6.989841 BFGS: 228 16:26:51 -241.243126 7.341342 BFGS: 229 16:26:51 -241.302172 7.689318 BFGS: 230 16:26:52 -241.362265 8.033023 BFGS: 231 16:26:52 -241.424029 8.369836 BFGS: 232 16:26:53 -241.487191 8.700613 BFGS: 233 16:26:54 -241.552062 9.023249 BFGS: 234 16:26:54 -241.618933 9.349766 BFGS: 235 16:26:55 -241.687517 9.637769 BFGS: 236 16:26:55 -241.758625 9.955113 BFGS: 237 16:26:56 -241.831688 10.249409 BFGS: 238 16:26:56 -241.907184 10.551305 BFGS: 239 16:26:57 -241.985155 10.844482 BFGS: 240 16:26:57 -242.065488 11.140768 BFGS: 241 16:26:58 -242.148055 11.429105 BFGS: 242 16:26:58 -242.232856 11.720494 BFGS: 243 16:26:59 -242.319509 12.013094 BFGS: 244 16:27:00 -242.407882 12.308120 BFGS: 245 16:27:00 -242.497827 12.603304 BFGS: 246 16:27:01 -242.590957 12.909193 BFGS: 247 16:27:02 -242.688803 13.210485 BFGS: 248 16:27:02 -242.792700 13.507255 BFGS: 249 16:27:03 -242.904496 13.802317 BFGS: 250 16:27:04 -243.027642 14.092414 BFGS: 251 16:27:04 -243.163419 14.370510 BFGS: 252 16:27:05 -243.312756 14.645643 BFGS: 253 16:27:06 -243.477939 14.917537 BFGS: 254 16:27:06 -243.661981 15.178048 BFGS: 255 16:27:07 -243.867778 15.445094 BFGS: 256 16:27:08 -244.097983 15.704870 BFGS: 257 16:27:08 -244.356004 15.957677 BFGS: 258 16:27:09 -244.645082 16.212962 BFGS: 259 16:27:10 -244.969488 16.464423 BFGS: 260 16:27:10 -245.333051 16.716425 BFGS: 261 16:27:11 -245.740058 16.958537 BFGS: 262 16:27:12 -246.195193 17.194328 BFGS: 263 16:27:12 -246.700594 17.429853 BFGS: 264 16:27:13 -247.259303 17.656749 BFGS: 265 16:27:14 -247.873094 17.857062 BFGS: 266 16:27:14 -248.540187 18.037491 BFGS: 267 16:27:15 -249.258448 18.189497 BFGS: 268 16:27:16 -250.019234 18.297400 BFGS: 269 16:27:16 -250.809548 18.353191 BFGS: 270 16:27:17 -251.613009 18.344530 BFGS: 271 16:27:18 -252.403857 18.288495 BFGS: 272 16:27:18 -253.170879 18.110259 BFGS: 273 16:27:19 -253.890253 17.904290 BFGS: 274 16:27:20 -254.567104 17.537317 BFGS: 275 16:27:20 -255.184942 17.125372 BFGS: 276 16:27:21 -255.750393 16.601763 BFGS: 277 16:27:22 -256.264972 16.035844 BFGS: 278 16:27:22 -256.740377 15.398875 BFGS: 279 16:27:23 -257.187257 14.740729 BFGS: 280 16:27:24 -257.619615 14.041525 BFGS: 281 16:27:24 -258.045240 13.838423 BFGS: 282 16:27:25 -258.476794 13.765536 BFGS: 283 16:27:26 -258.917118 13.667774 BFGS: 284 16:27:26 -259.372554 13.542104 BFGS: 285 16:27:27 -259.842910 13.386687 BFGS: 286 16:27:28 -260.324469 13.203416 BFGS: 287 16:27:28 -260.792345 12.995081 BFGS: 288 16:27:29 -261.251620 12.764781 BFGS: 289 16:27:30 -261.703936 12.510130 BFGS: 290 16:27:30 -262.152294 12.233491 BFGS: 291 16:27:31 -262.596307 11.928833 BFGS: 292 16:27:32 -263.040473 11.601909 BFGS: 293 16:27:32 -263.482085 11.251686 BFGS: 294 16:27:33 -263.926328 10.878938 BFGS: 295 16:27:34 -264.370783 10.475824 BFGS: 296 16:27:35 -264.818638 10.043888 BFGS: 297 16:27:35 -265.268499 9.587444 BFGS: 298 16:27:36 -265.723232 9.102906 BFGS: 299 16:27:37 -266.179683 8.594452 BFGS: 300 16:27:37 -266.640279 8.063262 BFGS: 301 16:27:38 -267.098330 7.502239 BFGS: 302 16:27:39 -267.558185 6.928851 BFGS: 303 16:27:39 -268.004865 6.325889 BFGS: 304 16:27:40 -268.447722 5.730556 BFGS: 305 16:27:41 -268.856251 5.459835 BFGS: 306 16:27:41 -269.226060 5.217168 BFGS: 307 16:27:42 -269.498018 5.790804 BFGS: 308 16:27:43 -269.724438 5.796033 BFGS: 309 16:27:43 -269.901840 6.275045 BFGS: 310 16:27:44 -270.066235 6.468968 BFGS: 311 16:27:45 -270.222593 6.686293 BFGS: 312 16:27:45 -270.378642 6.807885 BFGS: 313 16:27:46 -270.534652 6.884405 BFGS: 314 16:27:47 -270.691295 6.909456 BFGS: 315 16:27:47 -270.848163 6.896568 BFGS: 316 16:27:48 -271.005063 6.852413 BFGS: 317 16:27:49 -271.161328 6.785619 BFGS: 318 16:27:49 -271.316657 6.697199 BFGS: 319 16:27:50 -271.470703 6.593037 BFGS: 320 16:27:50 -271.623106 6.475490 BFGS: 321 16:27:51 -271.773600 6.346769 BFGS: 322 16:27:52 -271.921909 6.209188 BFGS: 323 16:27:53 -272.067719 6.066465 BFGS: 324 16:27:53 -272.210636 5.915991 BFGS: 325 16:27:54 -272.350403 5.763209 BFGS: 326 16:27:55 -272.486238 5.604635 BFGS: 327 16:27:55 -272.618184 5.452829 BFGS: 328 16:27:56 -272.745585 5.300982 BFGS: 329 16:27:57 -272.867711 5.153123 BFGS: 330 16:27:57 -272.984005 5.018839 BFGS: 331 16:27:58 -273.093777 4.893112 BFGS: 332 16:27:59 -273.195570 4.785968 BFGS: 333 16:28:00 -273.280950 4.700120 BFGS: 334 16:28:00 -273.352434 4.634991 BFGS: 335 16:28:01 -273.412495 4.571686 BFGS: 336 16:28:02 -273.463572 4.668552 BFGS: 337 16:28:02 -273.508107 4.810494 BFGS: 338 16:28:03 -273.548376 4.862284 BFGS: 339 16:28:04 -273.587043 4.788521 BFGS: 340 16:28:04 -273.625772 4.548171 BFGS: 341 16:28:05 -273.667660 4.005368 BFGS: 342 16:28:06 -273.700270 3.372436 BFGS: 343 16:28:07 -273.737020 2.615503 BFGS: 344 16:28:07 -273.767906 1.974217 BFGS: 345 16:28:08 -273.800371 1.567500 BFGS: 346 16:28:09 -273.835852 1.267146 BFGS: 347 16:28:10 -273.862849 1.122629 BFGS: 348 16:28:10 -273.886917 1.161912 BFGS: 349 16:28:11 -273.908270 1.159935 BFGS: 350 16:28:12 -273.926674 1.124470 BFGS: 351 16:28:13 -273.942387 1.023220 BFGS: 352 16:28:13 -273.957034 0.839617 BFGS: 353 16:28:14 -273.969017 0.720928 BFGS: 354 16:28:15 -273.985666 0.738404 BFGS: 355 16:28:16 -273.995159 0.582779 BFGS: 356 16:28:16 -274.001657 0.517792 BFGS: 357 16:28:17 -274.008069 0.386905 BFGS: 358 16:28:18 -274.016859 0.343603 BFGS: 359 16:28:18 -274.024413 0.298502 BFGS: 360 16:28:19 -274.027396 0.184922 BFGS: 361 16:28:20 -274.027923 0.083741 BFGS: 362 16:28:20 -274.028022 0.057110 BFGS: 363 16:28:21 -274.028066 0.054714 BFGS: 364 16:28:22 -274.028093 0.049459 BFGS: 365 16:28:22 -274.028110 0.037615 BFGS: 366 16:28:23 -274.028123 0.021494 BFGS: 367 16:28:24 -274.028129 0.009155 BFGS: 368 16:28:25 -274.028132 0.004740 BFGS: 369 16:28:25 -274.028133 0.002953 BFGS: 370 16:28:26 -274.028133 0.000890 BFGS: 371 16:28:27 -274.028133 0.000270 BFGS: 372 16:28:27 -274.028133 0.000138 BFGS: 373 16:28:28 -274.028133 0.000037 BFGS: 374 16:28:29 -274.028133 0.000005 BFGS: 375 16:28:30 -274.028133 0.000002 BFGS: 376 16:28:30 -274.028133 0.000000 BFGS: 377 16:28:31 -274.028133 0.000000 BFGS: 378 16:28:32 -274.028133 0.000000 BFGS: 379 16:28:32 -274.028133 0.000000 Minimization converged after 379 steps. Maximum force component: 6.042056500795512e-09 eV/Angstrom Maximum stress component: 1.3503843492992613e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.82391223e-16] [3.50249012e-01 2.23126191e-31 5.75997903e-01] [6.49750988e-01 1.24688165e-31 4.24002097e-01] [8.50249012e-01 5.00000000e-01 5.75997903e-01] [1.49750988e-01 5.00000000e-01 4.24002097e-01] [5.57625790e-01 2.04751093e-31 6.63210667e-01] [4.42374210e-01 2.10001121e-32 3.36789333e-01] [5.76257901e-02 5.00000000e-01 6.63210667e-01] [9.42374210e-01 5.00000000e-01 3.36789333e-01] [2.34722145e-01 6.30003362e-32 3.28867711e-01] [7.65277855e-01 2.96626583e-31 6.71132289e-01] [7.34722145e-01 5.00000000e-01 3.28867711e-01] [2.65277855e-01 5.00000000e-01 6.71132289e-01] [2.51291952e-01 1.39125742e-31 8.73612328e-01] [7.48708048e-01 2.90064048e-31 1.26387672e-01] [7.51291952e-01 5.00000000e-01 8.73612328e-01] [2.48708048e-01 5.00000000e-01 1.26387672e-01]] cellpar = Cell([[17.239787905579387, -2.13303240524383e-16, -5.345427629284836], [-4.516893285575371e-17, 2.3477877851045412, -3.7070253796244544e-17], [-0.2740682479716739, -5.918469971738712e-17, 2.519795320108108]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.19660356e-09 -6.37321970e-26 -5.02492985e-11] [-3.19660356e-09 6.37321970e-26 5.02492985e-11] [ 3.19660356e-09 -6.37321970e-26 -5.02492985e-11] [-3.19660356e-09 6.37321970e-26 5.02492985e-11] [-1.91615997e-10 2.02877523e-27 7.27217867e-11] [ 1.91615997e-10 -2.02877523e-27 -7.27217867e-11] [-1.91615997e-10 2.02877523e-27 7.27217867e-11] [ 1.91615997e-10 -2.02877523e-27 -7.27217867e-11] [ 5.72316523e-10 1.43641277e-25 -6.04205650e-09] [-5.72316523e-10 -1.43641277e-25 6.04205650e-09] [ 5.72316523e-10 1.43641277e-25 -6.04205650e-09] [-5.72316523e-10 -1.43641277e-25 6.04205650e-09] [ 1.51270700e-09 -7.99921194e-26 1.91520386e-09] [-1.51270700e-09 7.99921194e-26 -1.91520386e-09] [ 1.51270700e-09 -7.99921194e-26 1.91520386e-09] [-1.51270700e-09 7.99921194e-26 -1.91520386e-09]] stress = [-9.01659352e-11 -2.08930495e-11 -2.86435134e-12 -2.58042738e-27 -1.35038435e-10 -9.18653110e-28] energy per atom = -15.223785160929168 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0