element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_tI32_87_h_h_2h Parameter names: ['a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5574', '0.2939739', '0.36276105', '0.84067476', '0.12129961', '0.88295142', '0.15865813', '0.79816208', '0.5476831', '0.8335773'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H', 'O', 'O'] representative atom coordinates = [[0.36276105 0.84067476 0. ] [0.12129961 0.88295142 0. ] [0.15865813 0.79816208 0. ] [0.5476831 0.8335773 0. ]] spacegroup = 87 cell = [[10.5574, 0, 0], [0, 10.5574, 0], [0, 0, 3.1036]] ========================================= Step Time Energy fmax BFGS: 0 11:11:08 -187.801621 7.5977 BFGS: 1 11:11:08 -191.911836 6.0640 BFGS: 2 11:11:08 -195.511086 5.9788 BFGS: 3 11:11:09 -198.942411 4.8318 BFGS: 4 11:11:09 -200.601528 4.5403 BFGS: 5 11:11:09 -201.718752 4.2030 BFGS: 6 11:11:09 -202.677408 3.8558 BFGS: 7 11:11:09 -203.599625 3.5228 BFGS: 8 11:11:09 -204.522617 3.2088 BFGS: 9 11:11:10 -205.457587 3.0137 BFGS: 10 11:11:10 -206.409888 3.1360 BFGS: 11 11:11:10 -207.376041 3.1701 BFGS: 12 11:11:10 -208.353994 3.1274 BFGS: 13 11:11:10 -209.330392 3.0065 BFGS: 14 11:11:10 -210.307205 2.8245 BFGS: 15 11:11:11 -211.287155 2.5845 BFGS: 16 11:11:11 -212.276763 2.3046 BFGS: 17 11:11:11 -213.283377 1.9757 BFGS: 18 11:11:11 -214.308246 2.0949 BFGS: 19 11:11:11 -215.345074 2.4607 BFGS: 20 11:11:11 -216.384083 2.9015 BFGS: 21 11:11:12 -217.418203 3.3965 BFGS: 22 11:11:12 -218.434625 3.9277 BFGS: 23 11:11:12 -219.424735 4.4653 BFGS: 24 11:11:12 -220.382376 4.9934 BFGS: 25 11:11:12 -221.306286 5.4850 BFGS: 26 11:11:12 -222.194771 5.9270 BFGS: 27 11:11:13 -223.058778 6.3301 BFGS: 28 11:11:13 -223.915620 6.6524 BFGS: 29 11:11:13 -224.777445 6.9677 BFGS: 30 11:11:13 -225.660828 7.8719 BFGS: 31 11:11:13 -226.545560 8.5436 BFGS: 32 11:11:14 -227.459488 9.2709 BFGS: 33 11:11:14 -228.390416 10.2144 BFGS: 34 11:11:14 -229.342675 11.7320 BFGS: 35 11:11:14 -230.317556 13.2760 BFGS: 36 11:11:14 -231.318982 14.9374 BFGS: 37 11:11:14 -232.345425 16.5990 BFGS: 38 11:11:15 -233.389096 18.2646 BFGS: 39 11:11:15 -234.269608 19.6986 BFGS: 40 11:11:15 -236.174021 21.7746 BFGS: 41 11:11:15 -238.185414 23.2054 BFGS: 42 11:11:15 -241.435431 24.3873 BFGS: 43 11:11:15 -243.297418 25.3396 BFGS: 44 11:11:15 -248.040801 24.7025 BFGS: 45 11:11:16 -251.000260 23.9201 BFGS: 46 11:11:16 -256.733781 21.6400 BFGS: 47 11:11:16 -262.276251 19.0362 BFGS: 48 11:11:16 -267.358502 16.3346 BFGS: 49 11:11:16 -271.872843 14.0663 BFGS: 50 11:11:16 -275.919568 12.3188 BFGS: 51 11:11:17 -279.326156 12.0682 BFGS: 52 11:11:17 -280.984699 13.8784 BFGS: 53 11:11:17 -282.155624 14.0811 BFGS: 54 11:11:17 -283.360478 13.8748 BFGS: 55 11:11:17 -284.581325 13.5670 BFGS: 56 11:11:18 -285.817946 13.2125 BFGS: 57 11:11:18 -287.000740 12.8518 BFGS: 58 11:11:18 -288.126171 12.5006 BFGS: 59 11:11:19 -289.198660 12.1690 BFGS: 60 11:11:19 -290.222283 11.8627 BFGS: 61 11:11:19 -291.200422 11.5833 BFGS: 62 11:11:19 -292.136210 11.3354 BFGS: 63 11:11:20 -293.030824 11.1028 BFGS: 64 11:11:20 -293.886727 10.8878 BFGS: 65 11:11:20 -294.705647 10.6867 BFGS: 66 11:11:20 -295.489504 10.4968 BFGS: 67 11:11:20 -296.240552 10.3161 BFGS: 68 11:11:21 -296.961292 10.1434 BFGS: 69 11:11:21 -297.654453 9.9780 BFGS: 70 11:11:21 -298.322840 9.8197 BFGS: 71 11:11:21 -298.969295 9.6682 BFGS: 72 11:11:22 -299.596133 9.5243 BFGS: 73 11:11:22 -300.204649 9.3870 BFGS: 74 11:11:22 -300.799635 9.2552 BFGS: 75 11:11:22 -301.382632 9.1304 BFGS: 76 11:11:22 -301.955582 9.0097 BFGS: 77 11:11:23 -302.519520 8.8966 BFGS: 78 11:11:23 -303.077155 8.7869 BFGS: 79 11:11:23 -303.628313 8.6832 BFGS: 80 11:11:23 -304.175892 8.5822 BFGS: 81 11:11:23 -304.719811 8.4851 BFGS: 82 11:11:24 -305.261408 8.3893 BFGS: 83 11:11:24 -305.801059 8.2971 BFGS: 84 11:11:24 -306.339535 8.2049 BFGS: 85 11:11:24 -306.877181 8.1144 BFGS: 86 11:11:24 -307.414662 8.0256 BFGS: 87 11:11:25 -307.904018 8.3499 BFGS: 88 11:11:25 -308.446161 8.2607 BFGS: 89 11:11:25 -308.985491 8.1818 BFGS: 90 11:11:25 -309.523881 8.1076 BFGS: 91 11:11:25 -310.062056 8.0369 BFGS: 92 11:11:25 -310.599866 7.9675 BFGS: 93 11:11:26 -311.137239 7.9006 BFGS: 94 11:11:26 -311.674912 7.8359 BFGS: 95 11:11:26 -312.213516 7.7658 BFGS: 96 11:11:26 -312.751533 7.7025 BFGS: 97 11:11:27 -313.289522 7.6414 BFGS: 98 11:11:27 -313.827647 7.5826 BFGS: 99 11:11:27 -314.365962 7.5982 BFGS: 100 11:11:27 -314.904441 7.7314 BFGS: 101 11:11:28 -315.443025 7.8694 BFGS: 102 11:11:28 -315.981635 8.0120 BFGS: 103 11:11:28 -316.520186 8.1593 BFGS: 104 11:11:28 -317.058584 8.3112 BFGS: 105 11:11:28 -317.596734 8.4676 BFGS: 106 11:11:29 -318.134538 8.6286 BFGS: 107 11:11:29 -318.671896 8.7940 BFGS: 108 11:11:29 -319.208785 8.9639 BFGS: 109 11:11:30 -319.744768 9.1396 BFGS: 110 11:11:30 -320.280186 9.3185 BFGS: 111 11:11:30 -320.815000 9.5015 BFGS: 112 11:11:30 -321.348382 9.6919 BFGS: 113 11:11:31 -321.881121 9.8837 BFGS: 114 11:11:31 -322.412834 10.0793 BFGS: 115 11:11:31 -322.943377 10.2788 BFGS: 116 11:11:31 -323.472640 10.4822 BFGS: 117 11:11:31 -324.000518 10.6895 BFGS: 118 11:11:32 -324.526913 10.9005 BFGS: 119 11:11:32 -325.052003 11.1155 BFGS: 120 11:11:32 -325.575592 11.3359 BFGS: 121 11:11:33 -326.097551 11.5577 BFGS: 122 11:11:33 -326.617611 11.7827 BFGS: 123 11:11:33 -327.135718 12.0108 BFGS: 124 11:11:34 -327.651826 12.2445 BFGS: 125 11:11:34 -328.166004 12.4810 BFGS: 126 11:11:35 -328.678124 12.7177 BFGS: 127 11:11:35 -329.187913 12.9571 BFGS: 128 11:11:35 -329.695304 13.1985 BFGS: 129 11:11:35 -330.200201 13.4422 BFGS: 130 11:11:35 -330.702536 13.6877 BFGS: 131 11:11:36 -331.202222 13.9352 BFGS: 132 11:11:36 -331.699261 14.1842 BFGS: 133 11:11:36 -332.193560 14.4355 BFGS: 134 11:11:36 -332.685058 14.6872 BFGS: 135 11:11:36 -333.173613 14.9402 BFGS: 136 11:11:37 -333.659183 15.1943 BFGS: 137 11:11:37 -334.141716 15.4491 BFGS: 138 11:11:38 -334.621229 15.7045 BFGS: 139 11:11:38 -335.097573 15.9597 BFGS: 140 11:11:38 -335.571161 16.2157 BFGS: 141 11:11:38 -336.041188 16.4738 BFGS: 142 11:11:39 -336.508071 16.7304 BFGS: 143 11:11:39 -336.971791 16.9859 BFGS: 144 11:11:39 -337.432323 17.2409 BFGS: 145 11:11:40 -337.889594 17.4967 BFGS: 146 11:11:40 -338.343856 17.7493 BFGS: 147 11:11:40 -338.794718 18.0020 BFGS: 148 11:11:41 -339.242512 18.2522 BFGS: 149 11:11:41 -339.687223 18.5006 BFGS: 150 11:11:41 -340.129142 18.7477 BFGS: 151 11:11:41 -340.567853 18.9972 BFGS: 152 11:11:42 -341.004250 19.2379 BFGS: 153 11:11:42 -341.437609 19.4811 BFGS: 154 11:11:42 -341.869128 19.7167 BFGS: 155 11:11:42 -342.298212 19.9590 BFGS: 156 11:11:43 -342.725942 20.1953 BFGS: 157 11:11:43 -343.152048 20.4207 BFGS: 158 11:11:43 -343.576367 20.6463 BFGS: 159 11:11:44 -344.000123 20.8587 BFGS: 160 11:11:44 -344.422346 21.0794 BFGS: 161 11:11:44 -344.845289 21.2804 BFGS: 162 11:11:44 -345.267724 21.4895 BFGS: 163 11:11:45 -345.691626 21.6860 BFGS: 164 11:11:45 -346.117958 21.8786 BFGS: 165 11:11:45 -346.544897 22.0836 BFGS: 166 11:11:46 -346.977193 22.2499 BFGS: 167 11:11:46 -347.413436 22.4208 BFGS: 168 11:11:46 -347.855418 22.5815 BFGS: 169 11:11:47 -348.304711 22.7298 BFGS: 170 11:11:47 -348.761873 22.8747 BFGS: 171 11:11:48 -349.229378 23.0025 BFGS: 172 11:11:48 -349.707716 23.1265 BFGS: 173 11:11:48 -350.198909 23.2367 BFGS: 174 11:11:49 -350.704406 23.3327 BFGS: 175 11:11:49 -351.226118 23.4145 BFGS: 176 11:11:50 -351.761522 23.4945 BFGS: 177 11:11:50 -352.314595 23.5371 BFGS: 178 11:11:50 -352.880551 23.5702 BFGS: 179 11:11:50 -353.452036 23.5716 BFGS: 180 11:11:51 -354.034410 23.5338 BFGS: 181 11:11:51 -354.634644 23.4578 BFGS: 182 11:11:52 -355.261822 23.3308 BFGS: 183 11:11:52 -355.924606 23.1565 BFGS: 184 11:11:52 -356.636158 23.3806 BFGS: 185 11:11:53 -357.416008 23.8790 BFGS: 186 11:11:53 -358.287166 24.4277 BFGS: 187 11:11:53 -359.281556 24.9575 BFGS: 188 11:11:54 -360.445281 25.5395 BFGS: 189 11:11:54 -361.839554 26.0802 BFGS: 190 11:11:55 -363.550371 26.6596 BFGS: 191 11:11:55 -365.704795 27.1517 BFGS: 192 11:11:55 -368.462194 27.6456 BFGS: 193 11:11:56 -372.043329 27.9410 BFGS: 194 11:11:56 -376.687444 28.1314 BFGS: 195 11:11:56 -382.651961 27.9172 BFGS: 196 11:11:57 -390.061132 27.3603 BFGS: 197 11:11:57 -398.794975 26.0718 BFGS: 198 11:11:58 -408.364613 24.0899 BFGS: 199 11:11:58 -417.990460 20.9906 BFGS: 200 11:11:59 -426.864872 16.5671 BFGS: 201 11:11:59 -433.723196 12.5963 BFGS: 202 11:11:59 -438.048522 12.3141 BFGS: 203 11:12:00 -440.904599 13.1059 BFGS: 204 11:12:00 -443.119042 12.8507 BFGS: 205 11:12:00 -445.364405 12.8125 BFGS: 206 11:12:01 -447.109896 13.0462 BFGS: 207 11:12:01 -448.343677 12.8694 BFGS: 208 11:12:02 -449.193778 12.7268 BFGS: 209 11:12:02 -449.852487 12.2237 BFGS: 210 11:12:03 -450.441823 11.9860 BFGS: 211 11:12:03 -451.042893 12.3047 BFGS: 212 11:12:03 -451.671388 12.3866 BFGS: 213 11:12:04 -452.348185 12.1859 BFGS: 214 11:12:04 -453.063435 11.8164 BFGS: 215 11:12:05 -453.828921 11.2128 BFGS: 216 11:12:05 -454.632995 10.4426 BFGS: 217 11:12:05 -455.489070 9.4365 BFGS: 218 11:12:05 -456.389597 8.2041 BFGS: 219 11:12:06 -457.361442 6.6334 BFGS: 220 11:12:06 -458.443601 6.7464 BFGS: 221 11:12:06 -459.329013 7.6669 BFGS: 222 11:12:06 -460.043781 8.2512 BFGS: 223 11:12:07 -460.552073 8.5325 BFGS: 224 11:12:07 -461.027033 8.7353 BFGS: 225 11:12:07 -461.495284 8.9033 BFGS: 226 11:12:07 -461.963316 9.0509 BFGS: 227 11:12:08 -462.433546 9.1834 BFGS: 228 11:12:08 -462.908452 9.3048 BFGS: 229 11:12:08 -463.389896 9.4163 BFGS: 230 11:12:08 -463.882249 9.5232 BFGS: 231 11:12:08 -464.389766 9.6292 BFGS: 232 11:12:09 -464.916584 9.7172 BFGS: 233 11:12:09 -465.472945 9.7988 BFGS: 234 11:12:09 -466.068294 9.8733 BFGS: 235 11:12:09 -466.714401 10.7639 BFGS: 236 11:12:09 -467.351465 11.7542 BFGS: 237 11:12:10 -467.983335 12.6413 BFGS: 238 11:12:10 -468.617539 13.4320 BFGS: 239 11:12:10 -469.263482 14.1343 BFGS: 240 11:12:10 -469.923282 14.7408 BFGS: 241 11:12:11 -470.600010 15.2667 BFGS: 242 11:12:11 -471.289684 15.7151 BFGS: 243 11:12:11 -471.997291 16.1009 BFGS: 244 11:12:11 -472.720966 16.4210 BFGS: 245 11:12:12 -473.460386 16.6725 BFGS: 246 11:12:12 -474.209206 16.8816 BFGS: 247 11:12:12 -474.972421 17.0455 BFGS: 248 11:12:12 -475.745720 17.1621 BFGS: 249 11:12:13 -476.528671 17.2377 BFGS: 250 11:12:13 -477.319083 17.2685 BFGS: 251 11:12:13 -478.114999 17.2710 BFGS: 252 11:12:13 -478.916439 17.2363 BFGS: 253 11:12:14 -479.720478 17.1795 BFGS: 254 11:12:14 -480.526283 17.0869 BFGS: 255 11:12:14 -481.331728 16.9698 BFGS: 256 11:12:14 -482.135876 16.8251 BFGS: 257 11:12:14 -482.937721 16.6564 BFGS: 258 11:12:15 -483.734411 16.4638 BFGS: 259 11:12:15 -484.525822 16.2489 BFGS: 260 11:12:15 -485.305109 16.0149 BFGS: 261 11:12:15 -486.078118 15.7651 BFGS: 262 11:12:16 -486.837472 15.4940 BFGS: 263 11:12:16 -487.586138 15.2071 BFGS: 264 11:12:16 -488.317876 14.9011 BFGS: 265 11:12:16 -489.034359 14.5809 BFGS: 266 11:12:17 -489.731134 14.2385 BFGS: 267 11:12:17 -490.407629 13.8892 BFGS: 268 11:12:17 -491.061278 13.5215 BFGS: 269 11:12:18 -491.692246 13.1385 BFGS: 270 11:12:18 -492.295280 12.7385 BFGS: 271 11:12:18 -492.870703 12.3253 BFGS: 272 11:12:19 -493.414563 11.8947 BFGS: 273 11:12:19 -493.926489 11.4503 BFGS: 274 11:12:19 -494.401499 10.9888 BFGS: 275 11:12:19 -494.840760 10.5045 BFGS: 276 11:12:20 -495.236039 10.0051 BFGS: 277 11:12:20 -495.591873 9.4813 BFGS: 278 11:12:20 -495.894772 8.9300 BFGS: 279 11:12:20 -496.154604 8.3658 BFGS: 280 11:12:20 -496.348887 8.4872 BFGS: 281 11:12:20 -496.499416 8.8471 BFGS: 282 11:12:21 -496.580563 9.3584 BFGS: 283 11:12:21 -496.610330 9.4684 BFGS: 284 11:12:21 -496.642637 9.5287 BFGS: 285 11:12:21 -496.724430 9.5324 BFGS: 286 11:12:21 -496.795395 9.4609 BFGS: 287 11:12:21 -496.886380 9.3299 BFGS: 288 11:12:21 -497.025282 9.1179 BFGS: 289 11:12:21 -497.312497 8.6790 BFGS: 290 11:12:21 -497.877662 7.7842 BFGS: 291 11:12:21 -498.675191 6.4450 BFGS: 292 11:12:21 -499.076087 5.9002 BFGS: 293 11:12:21 -499.329902 5.7041 BFGS: 294 11:12:21 -499.510091 5.6778 BFGS: 295 11:12:22 -499.636407 5.7379 BFGS: 296 11:12:22 -499.717406 5.8459 BFGS: 297 11:12:22 -499.759557 5.9761 BFGS: 298 11:12:22 -499.773378 6.0293 BFGS: 299 11:12:22 -499.790266 6.0340 BFGS: 300 11:12:22 -499.834825 5.9576 BFGS: 301 11:12:22 -499.897234 5.7526 BFGS: 302 11:12:22 -499.966979 5.4340 BFGS: 303 11:12:23 -500.019913 5.2050 BFGS: 304 11:12:23 -500.080724 5.1079 BFGS: 305 11:12:23 -500.203484 4.9087 BFGS: 306 11:12:23 -500.475689 4.5235 BFGS: 307 11:12:23 -501.112793 4.9783 BFGS: 308 11:12:23 -501.671426 5.1613 BFGS: 309 11:12:23 -502.191983 5.1987 BFGS: 310 11:12:24 -502.728491 5.1573 BFGS: 311 11:12:24 -503.288770 5.0644 BFGS: 312 11:12:24 -503.904002 4.9359 BFGS: 313 11:12:24 -504.556453 4.7385 BFGS: 314 11:12:24 -505.248930 4.4991 BFGS: 315 11:12:24 -505.942401 4.1803 BFGS: 316 11:12:24 -506.608603 3.7949 BFGS: 317 11:12:24 -507.214737 3.3230 BFGS: 318 11:12:24 -507.747863 2.7703 BFGS: 319 11:12:24 -508.197318 2.1126 BFGS: 320 11:12:25 -508.544093 1.3153 BFGS: 321 11:12:25 -508.738951 0.3452 BFGS: 322 11:12:25 -508.764355 0.3189 BFGS: 323 11:12:25 -508.776804 0.1534 BFGS: 324 11:12:25 -508.779345 0.1477 BFGS: 325 11:12:25 -508.780739 0.0722 BFGS: 326 11:12:25 -508.781030 0.0358 BFGS: 327 11:12:25 -508.781171 0.0183 BFGS: 328 11:12:25 -508.781188 0.0203 BFGS: 329 11:12:26 -508.781206 0.0039 BFGS: 330 11:12:26 -508.781206 0.0019 BFGS: 331 11:12:26 -508.781206 0.0003 BFGS: 332 11:12:26 -508.781206 0.0001 BFGS: 333 11:12:26 -508.781206 0.0000 BFGS: 334 11:12:26 -508.781206 0.0000 BFGS: 335 11:12:27 -508.781206 0.0000 BFGS: 336 11:12:27 -508.781206 0.0000 BFGS: 337 11:12:27 -508.781206 0.0000 BFGS: 338 11:12:27 -508.781206 0.0000 Minimization converged after 338 steps. Maximum force component: 1.082200422608727e-08 eV/Angstrom Maximum stress component: 2.591247876078108e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.38063826e-01 8.20325399e-01 1.25338988e-31] [5.61936174e-01 1.79674601e-01 0.00000000e+00] [1.79674601e-01 4.38063826e-01 3.48769357e-31] [8.20325399e-01 5.61936174e-01 0.00000000e+00] [9.38063826e-01 3.20325399e-01 5.00000000e-01] [6.19361742e-02 6.79674601e-01 5.00000000e-01] [6.79674601e-01 9.38063826e-01 5.00000000e-01] [3.20325399e-01 6.19361742e-02 5.00000000e-01] [2.53209586e-01 8.92687113e-01 0.00000000e+00] [7.46790414e-01 1.07312887e-01 2.35010602e-32] [1.07312887e-01 2.53209586e-01 0.00000000e+00] [8.92687113e-01 7.46790414e-01 0.00000000e+00] [7.53209586e-01 3.92687113e-01 5.00000000e-01] [2.46790414e-01 6.07312887e-01 5.00000000e-01] [6.07312887e-01 7.53209586e-01 5.00000000e-01] [3.92687113e-01 2.46790414e-01 5.00000000e-01] [2.16590910e-01 7.82743231e-01 0.00000000e+00] [7.83409090e-01 2.17256769e-01 9.53666211e-33] [2.17256769e-01 2.16590910e-01 0.00000000e+00] [7.82743231e-01 7.83409090e-01 8.17428181e-33] [7.16590910e-01 2.82743231e-01 5.00000000e-01] [2.83409090e-01 7.17256769e-01 5.00000000e-01] [7.17256769e-01 7.16590910e-01 5.00000000e-01] [2.82743231e-01 2.83409090e-01 5.00000000e-01] [6.39068831e-01 7.26487623e-01 0.00000000e+00] [3.60931169e-01 2.73512377e-01 5.44952121e-33] [2.73512377e-01 6.39068831e-01 0.00000000e+00] [7.26487623e-01 3.60931169e-01 0.00000000e+00] [1.39068831e-01 2.26487623e-01 5.00000000e-01] [8.60931169e-01 7.73512377e-01 5.00000000e-01] [7.73512377e-01 1.39068831e-01 5.00000000e-01] [2.26487623e-01 8.60931169e-01 5.00000000e-01]] cellpar = Cell([[8.328176434359525, 4.9092812614071486e-17, 2.9648197164211306e-31], [-4.9092812614071887e-17, 8.328176434359582, -3.714963490641467e-17], [6.103651104499211e-31, -5.782075825471687e-18, 2.2618412110370265]]) forces = [[ 1.12174423e-09 -1.81463196e-09 8.09455891e-27] [-1.12174423e-09 1.81463196e-09 -8.09366677e-27] [ 1.81463196e-09 1.12174423e-09 -5.00422918e-27] [-1.81463196e-09 -1.12174423e-09 5.00378311e-27] [ 1.12174423e-09 -1.81463196e-09 8.09455891e-27] [-1.12174423e-09 1.81463196e-09 -8.09366677e-27] [ 1.81463196e-09 1.12174423e-09 -5.00378311e-27] [-1.81463196e-09 -1.12174423e-09 5.00378311e-27] [-3.68115026e-10 2.30462050e-09 -1.02802589e-26] [ 3.68115026e-10 -2.30462050e-09 1.02820432e-26] [-2.30462050e-09 -3.68115026e-10 1.64339502e-27] [ 2.30462050e-09 3.68115026e-10 -1.64294895e-27] [-3.68115026e-10 2.30462050e-09 -1.02802589e-26] [ 3.68115026e-10 -2.30462050e-09 1.02807050e-26] [-2.30462050e-09 -3.68115026e-10 1.64116467e-27] [ 2.30462050e-09 3.68115026e-10 -1.64250288e-27] [-2.90472730e-09 -1.08220042e-08 4.82738939e-26] [ 2.90472730e-09 1.08220042e-08 -4.82667568e-26] [ 1.08220042e-08 -2.90472730e-09 1.29571653e-26] [-1.08220042e-08 2.90472730e-09 -1.29571653e-26] [-2.90472730e-09 -1.08220042e-08 4.82738939e-26] [ 2.90472730e-09 1.08220042e-08 -4.82667568e-26] [ 1.08220042e-08 -2.90472730e-09 1.29571653e-26] [-1.08220042e-08 2.90472730e-09 -1.29571653e-26] [-9.48794031e-10 9.45587535e-10 -4.21799802e-27] [ 9.48794031e-10 -9.45587535e-10 4.21978230e-27] [-9.45587535e-10 -9.48794031e-10 4.22516417e-27] [ 9.45587535e-10 9.48794031e-10 -4.23230129e-27] [-9.48794031e-10 9.45587535e-10 -4.22156657e-27] [ 9.48794031e-10 -9.45587535e-10 4.21799802e-27] [-9.45587535e-10 -9.48794031e-10 4.22516417e-27] [ 9.45587535e-10 9.48794031e-10 -4.23051701e-27]] stress = [-2.59124788e-10 -2.59124788e-10 -2.56085842e-10 4.48854689e-26 -2.09391191e-32 -3.30544578e-43] energy per atom = -15.899412698620887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0