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 14:21:24 -85.267998 7.079662 BFGS: 1 14:21:25 -87.445121 5.232773 BFGS: 2 14:21:25 -89.161584 4.087031 BFGS: 3 14:21:25 -90.673811 3.309502 BFGS: 4 14:21:26 -92.034034 2.800106 BFGS: 5 14:21:26 -93.076965 2.170108 BFGS: 6 14:21:26 -93.942952 1.942925 BFGS: 7 14:21:27 -94.638604 2.135495 BFGS: 8 14:21:28 -95.240521 2.845073 BFGS: 9 14:21:29 -95.832003 3.521347 BFGS: 10 14:21:29 -96.446832 4.141233 BFGS: 11 14:21:30 -97.073512 4.710917 BFGS: 12 14:21:30 -97.807207 5.205426 BFGS: 13 14:21:30 -98.660955 5.635543 BFGS: 14 14:21:31 -99.632819 6.037754 BFGS: 15 14:21:31 -100.720392 6.406022 BFGS: 16 14:21:32 -101.931058 6.772046 BFGS: 17 14:21:33 -103.279050 7.140882 BFGS: 18 14:21:33 -104.785422 7.516363 BFGS: 19 14:21:33 -106.481353 7.910898 BFGS: 20 14:21:34 -108.408897 8.331012 BFGS: 21 14:21:34 -110.627068 8.794323 BFGS: 22 14:21:35 -113.206891 9.295019 BFGS: 23 14:21:35 -116.246765 9.853835 BFGS: 24 14:21:35 -119.876309 10.489355 BFGS: 25 14:21:36 -124.260206 11.171028 BFGS: 26 14:21:36 -129.585871 11.859875 BFGS: 27 14:21:37 -135.817065 12.240084 BFGS: 28 14:21:38 -141.508166 11.824833 BFGS: 29 14:21:38 -145.494135 10.876725 BFGS: 30 14:21:38 -148.364693 10.032083 BFGS: 31 14:21:39 -150.978790 10.082875 BFGS: 32 14:21:40 -153.391578 10.221967 BFGS: 33 14:21:41 -155.539524 10.308233 BFGS: 34 14:21:41 -157.432657 10.367872 BFGS: 35 14:21:41 -159.197163 10.443563 BFGS: 36 14:21:41 -160.870515 10.523598 BFGS: 37 14:21:41 -162.515458 10.632294 BFGS: 38 14:21:41 -164.149357 10.769209 BFGS: 39 14:21:41 -165.781619 10.942183 BFGS: 40 14:21:41 -167.409958 11.557017 BFGS: 41 14:21:41 -169.030136 12.363118 BFGS: 42 14:21:42 -170.627786 13.166535 BFGS: 43 14:21:42 -172.183825 13.950258 BFGS: 44 14:21:42 -173.685278 14.711527 BFGS: 45 14:21:42 -175.125343 15.435727 BFGS: 46 14:21:43 -176.505660 16.116665 BFGS: 47 14:21:43 -177.829585 16.768631 BFGS: 48 14:21:43 -179.101558 17.374735 BFGS: 49 14:21:43 -180.327660 17.932469 BFGS: 50 14:21:43 -181.513876 18.453116 BFGS: 51 14:21:44 -182.665281 18.930321 BFGS: 52 14:21:44 -183.786905 19.367701 BFGS: 53 14:21:44 -184.883794 19.761434 BFGS: 54 14:21:44 -185.957547 20.111585 BFGS: 55 14:21:45 -187.010690 20.418983 BFGS: 56 14:21:45 -188.044932 20.682921 BFGS: 57 14:21:46 -189.061103 20.914249 BFGS: 58 14:21:47 -190.062702 21.097285 BFGS: 59 14:21:47 -191.047905 21.225749 BFGS: 60 14:21:48 -192.015791 21.317766 BFGS: 61 14:21:48 -192.966577 21.359514 BFGS: 62 14:21:48 -193.900069 21.363987 BFGS: 63 14:21:49 -194.815747 21.316307 BFGS: 64 14:21:49 -195.714310 21.232735 BFGS: 65 14:21:50 -196.595206 21.096939 BFGS: 66 14:21:50 -197.457760 20.923342 BFGS: 67 14:21:50 -198.301637 20.691107 BFGS: 68 14:21:51 -199.127728 20.426212 BFGS: 69 14:21:51 -199.933083 20.092371 BFGS: 70 14:21:52 -200.688681 19.755884 BFGS: 71 14:21:52 -201.394550 19.355866 BFGS: 72 14:21:52 -202.058011 18.987959 BFGS: 73 14:21:53 -202.678936 18.538205 BFGS: 74 14:21:53 -203.269300 18.158800 BFGS: 75 14:21:54 -203.826037 17.682893 BFGS: 76 14:21:54 -204.362431 17.300387 BFGS: 77 14:21:55 -204.875268 16.852259 BFGS: 78 14:21:55 -205.374663 16.451978 BFGS: 79 14:21:56 -205.859852 16.042312 BFGS: 80 14:21:56 -206.336934 15.645116 BFGS: 81 14:21:57 -206.806305 15.267140 BFGS: 82 14:21:57 -207.271629 14.890136 BFGS: 83 14:21:58 -207.733197 14.539127 BFGS: 84 14:21:58 -208.193724 14.181107 BFGS: 85 14:21:58 -208.652588 13.855296 BFGS: 86 14:21:59 -209.111813 13.528402 BFGS: 87 14:21:59 -209.571644 13.223479 BFGS: 88 14:22:00 -210.032283 12.921506 BFGS: 89 14:22:00 -210.494191 12.637499 BFGS: 90 14:22:01 -210.957580 12.356125 BFGS: 91 14:22:01 -211.421956 12.087953 BFGS: 92 14:22:01 -211.887740 11.827601 BFGS: 93 14:22:02 -212.355003 11.713784 BFGS: 94 14:22:02 -212.824355 11.654090 BFGS: 95 14:22:03 -213.296698 11.596618 BFGS: 96 14:22:03 -213.770531 11.539250 BFGS: 97 14:22:04 -214.246419 11.483640 BFGS: 98 14:22:04 -214.723623 11.427133 BFGS: 99 14:22:04 -215.202523 11.372671 BFGS: 100 14:22:05 -215.683003 11.318715 BFGS: 101 14:22:05 -216.165119 11.263082 BFGS: 102 14:22:05 -216.648620 11.207495 BFGS: 103 14:22:06 -217.133251 11.149173 BFGS: 104 14:22:06 -217.618967 11.088175 BFGS: 105 14:22:07 -218.105331 11.023616 BFGS: 106 14:22:07 -218.592150 10.955469 BFGS: 107 14:22:08 -219.079304 10.883258 BFGS: 108 14:22:08 -219.566120 10.803998 BFGS: 109 14:22:08 -220.052588 10.717752 BFGS: 110 14:22:09 -220.538209 10.623644 BFGS: 111 14:22:09 -221.022736 10.523240 BFGS: 112 14:22:10 -221.505981 10.415779 BFGS: 113 14:22:10 -221.987533 10.296731 BFGS: 114 14:22:11 -222.467833 10.168322 BFGS: 115 14:22:12 -222.946822 10.027802 BFGS: 116 14:22:12 -223.424561 9.875134 BFGS: 117 14:22:12 -223.902149 9.709065 BFGS: 118 14:22:12 -224.381241 9.529159 BFGS: 119 14:22:12 -224.860499 9.340915 BFGS: 120 14:22:12 -225.342972 9.148679 BFGS: 121 14:22:13 -225.830821 9.116824 BFGS: 122 14:22:13 -226.323797 9.092057 BFGS: 123 14:22:13 -226.826780 9.063915 BFGS: 124 14:22:13 -227.339826 9.047766 BFGS: 125 14:22:13 -227.866787 9.045275 BFGS: 126 14:22:13 -228.407938 8.965929 BFGS: 127 14:22:13 -228.967411 8.899600 BFGS: 128 14:22:13 -229.542985 8.724722 BFGS: 129 14:22:13 -230.134046 8.575516 BFGS: 130 14:22:13 -230.738100 8.292164 BFGS: 131 14:22:13 -231.344010 8.030573 BFGS: 132 14:22:13 -231.901942 7.670824 BFGS: 133 14:22:13 -232.431225 7.338575 BFGS: 134 14:22:13 -232.909289 6.952996 BFGS: 135 14:22:13 -233.360827 6.586002 BFGS: 136 14:22:13 -233.766944 6.208901 BFGS: 137 14:22:13 -234.147943 5.826760 BFGS: 138 14:22:13 -234.493727 5.477209 BFGS: 139 14:22:13 -234.815896 5.106894 BFGS: 140 14:22:14 -235.111385 4.776690 BFGS: 141 14:22:14 -235.385916 4.438024 BFGS: 142 14:22:15 -235.640039 4.131921 BFGS: 143 14:22:16 -235.876263 3.820576 BFGS: 144 14:22:16 -236.096226 3.537190 BFGS: 145 14:22:17 -236.301361 3.254727 BFGS: 146 14:22:17 -236.493233 2.997760 BFGS: 147 14:22:18 -236.672765 2.742812 BFGS: 148 14:22:18 -236.841452 2.517444 BFGS: 149 14:22:18 -237.000024 2.291860 BFGS: 150 14:22:18 -237.149593 2.080934 BFGS: 151 14:22:19 -237.290451 1.871440 BFGS: 152 14:22:20 -237.423507 1.847022 BFGS: 153 14:22:20 -237.549230 1.829787 BFGS: 154 14:22:21 -237.668203 1.806236 BFGS: 155 14:22:21 -237.780463 1.779534 BFGS: 156 14:22:22 -237.887074 1.746571 BFGS: 157 14:22:22 -237.987638 1.717739 BFGS: 158 14:22:22 -238.083412 1.678123 BFGS: 159 14:22:22 -238.173748 1.633203 BFGS: 160 14:22:23 -238.259687 1.582907 BFGS: 161 14:22:23 -238.340605 1.533466 BFGS: 162 14:22:23 -238.417594 1.470660 BFGS: 163 14:22:24 -238.490157 1.415863 BFGS: 164 14:22:24 -238.559295 1.406320 BFGS: 165 14:22:25 -238.624117 1.402084 BFGS: 166 14:22:25 -238.685630 1.389664 BFGS: 167 14:22:26 -238.743677 1.368393 BFGS: 168 14:22:26 -238.798512 1.340072 BFGS: 169 14:22:26 -238.850170 1.300113 BFGS: 170 14:22:26 -238.898911 1.257123 BFGS: 171 14:22:27 -238.944788 1.206103 BFGS: 172 14:22:27 -238.988052 1.149822 BFGS: 173 14:22:27 -239.028730 1.085225 BFGS: 174 14:22:28 -239.067069 1.016942 BFGS: 175 14:22:28 -239.103140 0.942296 BFGS: 176 14:22:29 -239.137170 0.864979 BFGS: 177 14:22:29 -239.169163 0.806291 BFGS: 178 14:22:30 -239.199383 0.779282 BFGS: 179 14:22:30 -239.228480 0.751822 BFGS: 180 14:22:30 -239.255625 0.725311 BFGS: 181 14:22:31 -239.281917 0.690407 BFGS: 182 14:22:31 -239.306572 0.765926 BFGS: 183 14:22:32 -239.330491 0.802027 BFGS: 184 14:22:32 -239.353385 0.892623 BFGS: 185 14:22:32 -239.375975 0.949468 BFGS: 186 14:22:33 -239.397696 1.018789 BFGS: 187 14:22:33 -239.419431 1.112802 BFGS: 188 14:22:33 -239.440541 1.147466 BFGS: 189 14:22:33 -239.461988 1.262395 BFGS: 190 14:22:34 -239.483387 1.284013 BFGS: 191 14:22:34 -239.504864 1.400462 BFGS: 192 14:22:35 -239.526345 1.432271 BFGS: 193 14:22:35 -239.548001 1.543352 BFGS: 194 14:22:35 -239.569741 1.595749 BFGS: 195 14:22:36 -239.591202 1.705607 BFGS: 196 14:22:36 -239.612544 1.784848 BFGS: 197 14:22:37 -239.633999 1.894135 BFGS: 198 14:22:37 -239.655215 1.996684 BFGS: 199 14:22:37 -239.676528 2.112907 BFGS: 200 14:22:38 -239.698244 2.228881 BFGS: 201 14:22:38 -239.720274 2.353030 BFGS: 202 14:22:39 -239.743878 2.465642 BFGS: 203 14:22:39 -239.769753 2.597118 BFGS: 204 14:22:40 -239.799261 2.710221 BFGS: 205 14:22:40 -239.831528 2.860405 BFGS: 206 14:22:40 -239.867964 2.962727 BFGS: 207 14:22:40 -239.907047 3.165041 BFGS: 208 14:22:40 -239.188043 11.909171 BFGS: 209 14:22:40 -239.805269 6.781070 BFGS: 210 14:22:41 -239.973142 4.810812 BFGS: 211 14:22:41 -240.081198 3.907250 BFGS: 212 14:22:41 -240.172215 3.470581 BFGS: 213 14:22:41 -240.255757 3.435434 BFGS: 214 14:22:42 -240.334972 3.483091 BFGS: 215 14:22:42 -240.411196 3.585868 BFGS: 216 14:22:43 -240.485156 3.738517 BFGS: 217 14:22:43 -240.557022 3.930045 BFGS: 218 14:22:44 -240.626945 4.154674 BFGS: 219 14:22:44 -240.694796 4.408674 BFGS: 220 14:22:45 -240.760801 4.676909 BFGS: 221 14:22:45 -240.824978 4.978736 BFGS: 222 14:22:45 -240.887436 5.290103 BFGS: 223 14:22:46 -240.948437 5.617302 BFGS: 224 14:22:46 -241.008302 5.953127 BFGS: 225 14:22:47 -241.067606 6.285814 BFGS: 226 14:22:47 -241.126244 6.644194 BFGS: 227 14:22:47 -241.184639 6.989841 BFGS: 228 14:22:48 -241.243126 7.341342 BFGS: 229 14:22:48 -241.302172 7.689318 BFGS: 230 14:22:48 -241.362265 8.033023 BFGS: 231 14:22:49 -241.424029 8.369836 BFGS: 232 14:22:49 -241.487191 8.700613 BFGS: 233 14:22:49 -241.552062 9.023250 BFGS: 234 14:22:50 -241.618933 9.349766 BFGS: 235 14:22:50 -241.687517 9.637769 BFGS: 236 14:22:51 -241.758625 9.955113 BFGS: 237 14:22:51 -241.831688 10.249409 BFGS: 238 14:22:52 -241.907184 10.551305 BFGS: 239 14:22:52 -241.985155 10.844482 BFGS: 240 14:22:53 -242.065488 11.140768 BFGS: 241 14:22:53 -242.148055 11.429105 BFGS: 242 14:22:54 -242.232856 11.720494 BFGS: 243 14:22:54 -242.319509 12.013094 BFGS: 244 14:22:54 -242.407882 12.308120 BFGS: 245 14:22:55 -242.497827 12.603304 BFGS: 246 14:22:56 -242.590957 12.909193 BFGS: 247 14:22:56 -242.688803 13.210485 BFGS: 248 14:22:56 -242.792700 13.507255 BFGS: 249 14:22:57 -242.904496 13.802317 BFGS: 250 14:22:57 -243.027642 14.092414 BFGS: 251 14:22:57 -243.163419 14.370510 BFGS: 252 14:22:57 -243.312756 14.645643 BFGS: 253 14:22:58 -243.477939 14.917537 BFGS: 254 14:22:58 -243.661981 15.178048 BFGS: 255 14:22:59 -243.867778 15.445094 BFGS: 256 14:22:59 -244.097983 15.704870 BFGS: 257 14:22:59 -244.356004 15.957677 BFGS: 258 14:23:00 -244.645082 16.212962 BFGS: 259 14:23:00 -244.969488 16.464423 BFGS: 260 14:23:00 -245.333051 16.716425 BFGS: 261 14:23:01 -245.740058 16.958538 BFGS: 262 14:23:01 -246.195193 17.194328 BFGS: 263 14:23:01 -246.700594 17.429853 BFGS: 264 14:23:02 -247.259302 17.656749 BFGS: 265 14:23:02 -247.873093 17.857062 BFGS: 266 14:23:02 -248.540187 18.037491 BFGS: 267 14:23:02 -249.258447 18.189497 BFGS: 268 14:23:03 -250.019233 18.297400 BFGS: 269 14:23:03 -250.809547 18.353191 BFGS: 270 14:23:04 -251.613008 18.344531 BFGS: 271 14:23:04 -252.403856 18.288496 BFGS: 272 14:23:04 -253.170878 18.110260 BFGS: 273 14:23:04 -253.890252 17.904290 BFGS: 274 14:23:05 -254.567103 17.537317 BFGS: 275 14:23:05 -255.184942 17.125372 BFGS: 276 14:23:06 -255.750392 16.601764 BFGS: 277 14:23:06 -256.264971 16.035844 BFGS: 278 14:23:06 -256.740376 15.398875 BFGS: 279 14:23:07 -257.187256 14.740730 BFGS: 280 14:23:07 -257.619614 14.041526 BFGS: 281 14:23:07 -258.045239 13.838423 BFGS: 282 14:23:07 -258.476793 13.765537 BFGS: 283 14:23:07 -258.917117 13.667774 BFGS: 284 14:23:07 -259.372553 13.542105 BFGS: 285 14:23:08 -259.842909 13.386687 BFGS: 286 14:23:08 -260.324468 13.203417 BFGS: 287 14:23:08 -260.792344 12.995082 BFGS: 288 14:23:08 -261.251619 12.764781 BFGS: 289 14:23:08 -261.703935 12.510130 BFGS: 290 14:23:08 -262.152293 12.233492 BFGS: 291 14:23:08 -262.596306 11.928833 BFGS: 292 14:23:08 -263.040472 11.601910 BFGS: 293 14:23:09 -263.482084 11.251686 BFGS: 294 14:23:09 -263.926327 10.878939 BFGS: 295 14:23:09 -264.370782 10.475824 BFGS: 296 14:23:09 -264.818637 10.043888 BFGS: 297 14:23:10 -265.268498 9.587445 BFGS: 298 14:23:10 -265.723231 9.102907 BFGS: 299 14:23:10 -266.179682 8.594453 BFGS: 300 14:23:11 -266.640278 8.063263 BFGS: 301 14:23:11 -267.098329 7.502240 BFGS: 302 14:23:11 -267.558184 6.928852 BFGS: 303 14:23:11 -268.004864 6.325890 BFGS: 304 14:23:12 -268.447721 5.730557 BFGS: 305 14:23:12 -268.856250 5.459835 BFGS: 306 14:23:13 -269.226060 5.217168 BFGS: 307 14:23:13 -269.498018 5.790803 BFGS: 308 14:23:13 -269.724437 5.796031 BFGS: 309 14:23:14 -269.901840 6.275044 BFGS: 310 14:23:14 -270.066234 6.468967 BFGS: 311 14:23:14 -270.222593 6.686292 BFGS: 312 14:23:15 -270.378641 6.807885 BFGS: 313 14:23:15 -270.534652 6.884404 BFGS: 314 14:23:16 -270.691295 6.909456 BFGS: 315 14:23:16 -270.848163 6.896568 BFGS: 316 14:23:16 -271.005062 6.852413 BFGS: 317 14:23:17 -271.161327 6.785619 BFGS: 318 14:23:17 -271.316657 6.697199 BFGS: 319 14:23:17 -271.470702 6.593037 BFGS: 320 14:23:18 -271.623106 6.475490 BFGS: 321 14:23:18 -271.773599 6.346769 BFGS: 322 14:23:19 -271.921908 6.209188 BFGS: 323 14:23:19 -272.067719 6.066465 BFGS: 324 14:23:20 -272.210635 5.915991 BFGS: 325 14:23:20 -272.350403 5.763209 BFGS: 326 14:23:20 -272.486238 5.604636 BFGS: 327 14:23:21 -272.618183 5.452830 BFGS: 328 14:23:21 -272.745584 5.300983 BFGS: 329 14:23:21 -272.867710 5.153124 BFGS: 330 14:23:22 -272.984005 5.018840 BFGS: 331 14:23:22 -273.093776 4.893112 BFGS: 332 14:23:23 -273.195570 4.785969 BFGS: 333 14:23:23 -273.280950 4.700121 BFGS: 334 14:23:23 -273.352434 4.634992 BFGS: 335 14:23:24 -273.412495 4.571687 BFGS: 336 14:23:24 -273.463572 4.668552 BFGS: 337 14:23:24 -273.508106 4.810494 BFGS: 338 14:23:25 -273.548376 4.862285 BFGS: 339 14:23:25 -273.587043 4.788522 BFGS: 340 14:23:26 -273.625771 4.548172 BFGS: 341 14:23:26 -273.667660 4.005370 BFGS: 342 14:23:26 -273.700270 3.372437 BFGS: 343 14:23:27 -273.737020 2.615505 BFGS: 344 14:23:27 -273.767905 1.974219 BFGS: 345 14:23:27 -273.800371 1.567500 BFGS: 346 14:23:28 -273.835852 1.267146 BFGS: 347 14:23:28 -273.862849 1.122629 BFGS: 348 14:23:29 -273.886917 1.161912 BFGS: 349 14:23:29 -273.908270 1.159936 BFGS: 350 14:23:29 -273.926674 1.124470 BFGS: 351 14:23:30 -273.942387 1.023220 BFGS: 352 14:23:30 -273.957033 0.839617 BFGS: 353 14:23:31 -273.969017 0.720928 BFGS: 354 14:23:31 -273.985666 0.738404 BFGS: 355 14:23:31 -273.995159 0.582779 BFGS: 356 14:23:32 -274.001657 0.517792 BFGS: 357 14:23:32 -274.008069 0.386906 BFGS: 358 14:23:32 -274.016859 0.343603 BFGS: 359 14:23:33 -274.024413 0.298502 BFGS: 360 14:23:33 -274.027396 0.184922 BFGS: 361 14:23:33 -274.027923 0.083741 BFGS: 362 14:23:34 -274.028022 0.057110 BFGS: 363 14:23:34 -274.028066 0.054714 BFGS: 364 14:23:34 -274.028093 0.049459 BFGS: 365 14:23:35 -274.028110 0.037615 BFGS: 366 14:23:35 -274.028123 0.021494 BFGS: 367 14:23:35 -274.028129 0.009155 BFGS: 368 14:23:35 -274.028132 0.004740 BFGS: 369 14:23:35 -274.028133 0.002953 BFGS: 370 14:23:35 -274.028133 0.000890 BFGS: 371 14:23:35 -274.028133 0.000270 BFGS: 372 14:23:35 -274.028133 0.000138 BFGS: 373 14:23:35 -274.028133 0.000037 BFGS: 374 14:23:35 -274.028133 0.000005 BFGS: 375 14:23:36 -274.028133 0.000002 BFGS: 376 14:23:36 -274.028133 0.000000 BFGS: 377 14:23:36 -274.028133 0.000000 BFGS: 378 14:23:37 -274.028133 0.000000 BFGS: 379 14:23:37 -274.028133 0.000000 Minimization converged after 379 steps. Maximum force component: 6.04192484712134e-09 eV/Angstrom Maximum stress component: 1.350359908644265e-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 1.27673856e-15] [3.50249012e-01 0.00000000e+00 5.75997903e-01] [6.49750988e-01 1.05000560e-32 4.24002097e-01] [8.50249012e-01 5.00000000e-01 5.75997903e-01] [1.49750988e-01 5.00000000e-01 4.24002097e-01] [5.57625790e-01 1.83750981e-32 6.63210667e-01] [4.42374210e-01 0.00000000e+00 3.36789333e-01] [5.76257901e-02 5.00000000e-01 6.63210667e-01] [9.42374210e-01 5.00000000e-01 3.36789333e-01] [2.34722145e-01 0.00000000e+00 3.28867711e-01] [7.65277855e-01 6.30003362e-32 6.71132289e-01] [7.34722145e-01 5.00000000e-01 3.28867711e-01] [2.65277855e-01 5.00000000e-01 6.71132289e-01] [2.51291952e-01 0.00000000e+00 8.73612328e-01] [7.48708048e-01 4.55439930e-31 1.26387672e-01] [7.51291952e-01 5.00000000e-01 8.73612328e-01] [2.48708048e-01 5.00000000e-01 1.26387672e-01]] cellpar = Cell([[17.239787911993815, -1.8855624167566706e-16, -5.345427608597376], [-5.096437365158066e-17, 2.3477877851045412, -3.901656121314873e-17], [-0.2740682509953868, -6.630236482296573e-17, 2.5197953197792295]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.19647238e-09 -6.17389026e-26 -5.02704597e-11] [-3.19647238e-09 6.17389026e-26 5.02704597e-11] [ 3.19647238e-09 -6.17389026e-26 -5.02704597e-11] [-3.19647238e-09 6.17389026e-26 5.02704597e-11] [-1.91581563e-10 1.71553425e-27 7.27481029e-11] [ 1.91581563e-10 -1.71553425e-27 -7.27481029e-11] [-1.91581563e-10 1.71553425e-27 7.27481029e-11] [ 1.91581563e-10 -1.71553425e-27 -7.27481029e-11] [ 5.72344089e-10 1.60654837e-25 -6.04192485e-09] [-5.72344089e-10 -1.60654837e-25 6.04192485e-09] [ 5.72344089e-10 1.60654837e-25 -6.04192485e-09] [-5.72344089e-10 -1.60654837e-25 6.04192485e-09] [ 1.51275204e-09 -8.44032934e-26 1.91510343e-09] [-1.51275204e-09 8.44032934e-26 -1.91510343e-09] [ 1.51275204e-09 -8.44032934e-26 1.91510343e-09] [-1.51275204e-09 8.44032934e-26 -1.91510343e-09]] stress = [-9.01613488e-11 -2.09015604e-11 -2.87499555e-12 -2.91138630e-27 -1.35035991e-10 -1.03643520e-27] 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