element(s): ['H', 'N', 'O'] AFLOW prototype label: A7BC6_oP56_19_7a_a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7819', '2.525741', '3.8444962', '0.75826382', '0.57508074', '0.30804349', '0.069580028', '0.47466775', '0.33740194', '0.66719563', '0.78959138', '0.62209104', '0.93090302', '0.68249418', '0.6715804', '0.69026038', '0.59514133', '0.55939346', '0.64225122', '0.41719309', '0.54291351', '0.72889511', '0.52191472', '0.45210387', '0.80858077', '0.2703908', '0.66892377', '0.93174813', '0.38356392', '0.70027565', '0.81676149', '0.15918417', '0.71776008', '0.67494182', '0.26458248', '0.58913114', '0.92057262', '0.55376554', '0.35993876', '0.59981561', '0.51308152', '0.51422178', '0.82185586', '0.70678413', '0.61194775'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.75826382 0.57508074 0.30804349] [0.06958003 0.47466775 0.33740194] [0.66719563 0.78959138 0.62209104] [0.93090302 0.68249418 0.6715804 ] [0.69026038 0.59514133 0.55939346] [0.64225122 0.41719309 0.54291351] [0.72889511 0.52191472 0.45210387] [0.80858077 0.2703908 0.66892377] [0.93174813 0.38356392 0.70027565] [0.81676149 0.15918417 0.71776008] [0.67494182 0.26458248 0.58913114] [0.92057262 0.55376554 0.35993876] [0.59981561 0.51308152 0.51422178] [0.82185586 0.70678413 0.61194775]] spacegroup = 19 cell = [[3.7819, 0, 0], [0, 9.5521, 0], [0, 0, 14.5395]] ========================================= Step Time Energy fmax BFGS: 0 21:13:08 -209.240645 68.1644 BFGS: 1 21:13:09 -232.382147 28.5218 BFGS: 2 21:13:10 -234.337839 45.7960 BFGS: 3 21:13:10 -236.447706 39.8802 BFGS: 4 21:13:11 -231.426353 64.0683 BFGS: 5 21:13:11 -234.194789 48.3399 BFGS: 6 21:13:12 -242.856911 29.7605 BFGS: 7 21:13:12 -242.879187 40.5312 BFGS: 8 21:13:13 -250.058139 13.4264 BFGS: 9 21:13:14 -254.406495 10.0921 BFGS: 10 21:13:14 -258.282449 12.0416 BFGS: 11 21:13:15 -259.962916 19.8539 BFGS: 12 21:13:16 -259.689117 38.9422 BFGS: 13 21:13:17 -264.892761 21.8482 BFGS: 14 21:13:18 -268.318556 15.1157 BFGS: 15 21:13:19 -271.654166 12.0874 BFGS: 16 21:13:20 -275.015251 11.1402 BFGS: 17 21:13:20 -278.351775 17.1015 BFGS: 18 21:13:21 -280.391379 19.7263 BFGS: 19 21:13:22 -282.389753 16.7665 BFGS: 20 21:13:23 -285.866902 18.3413 BFGS: 21 21:13:24 -288.576605 12.2515 BFGS: 22 21:13:25 -291.281324 14.6397 BFGS: 23 21:13:26 -294.479053 19.6118 BFGS: 24 21:13:27 -297.727658 23.0168 BFGS: 25 21:13:28 -300.922948 27.5288 BFGS: 26 21:13:30 -303.994585 32.4803 BFGS: 27 21:13:31 -307.110806 37.9932 BFGS: 28 21:13:33 -309.855748 42.2770 BFGS: 29 21:13:33 -312.024680 45.3341 BFGS: 30 21:13:34 -315.383768 36.1607 BFGS: 31 21:13:35 -318.779331 28.5782 BFGS: 32 21:13:36 -321.208839 25.1527 BFGS: 33 21:13:37 -323.961320 20.4991 BFGS: 34 21:13:38 -326.114676 18.2268 BFGS: 35 21:13:39 -328.153903 15.9395 BFGS: 36 21:13:39 -329.985092 14.3212 BFGS: 37 21:13:39 -331.799013 13.4768 BFGS: 38 21:13:41 -333.598723 14.3024 BFGS: 39 21:13:42 -335.394008 15.0925 BFGS: 40 21:13:43 -337.156177 15.8392 BFGS: 41 21:13:44 -338.874902 16.5509 BFGS: 42 21:13:45 -340.521878 17.0915 BFGS: 43 21:13:46 -342.092376 17.4152 BFGS: 44 21:13:46 -343.537106 17.2993 BFGS: 45 21:13:48 -344.905441 16.9938 BFGS: 46 21:13:49 -346.119788 16.0881 BFGS: 47 21:13:51 -347.323376 15.4018 BFGS: 48 21:13:53 -348.457370 14.6987 BFGS: 49 21:13:53 -349.608558 14.9913 BFGS: 50 21:13:54 -350.779956 15.2581 BFGS: 51 21:13:55 -351.931405 15.4090 BFGS: 52 21:13:56 -353.171993 15.0716 BFGS: 53 21:13:57 -354.405551 14.1999 BFGS: 54 21:13:59 -357.659784 19.9515 BFGS: 55 21:13:59 -360.534373 28.1536 BFGS: 56 21:14:01 -362.019474 31.2833 BFGS: 57 21:14:03 -363.304525 31.8226 BFGS: 58 21:14:04 -364.563337 31.6977 BFGS: 59 21:14:05 -365.821168 31.6555 BFGS: 60 21:14:06 -367.084592 31.0280 BFGS: 61 21:14:06 -368.350635 30.4111 BFGS: 62 21:14:07 -369.616402 29.4182 BFGS: 63 21:14:08 -370.880282 28.7052 BFGS: 64 21:14:09 -372.146625 27.3068 BFGS: 65 21:14:10 -373.415781 26.4552 BFGS: 66 21:14:11 -374.699822 25.0169 BFGS: 67 21:14:11 -376.004512 23.8300 BFGS: 68 21:14:12 -377.333689 22.4939 BFGS: 69 21:14:13 -378.768926 21.5330 BFGS: 70 21:14:14 -380.174795 20.9454 BFGS: 71 21:14:15 -381.726159 20.0192 BFGS: 72 21:14:16 -383.910388 18.7847 BFGS: 73 21:14:17 -387.425163 17.3837 BFGS: 74 21:14:18 -392.403981 16.7528 BFGS: 75 21:14:19 -398.058564 19.9646 BFGS: 76 21:14:20 -404.002920 19.4377 BFGS: 77 21:14:21 -408.599741 19.5995 BFGS: 78 21:14:21 -412.195521 17.3661 BFGS: 79 21:14:22 -415.622510 17.2713 BFGS: 80 21:14:22 -419.114045 19.3224 BFGS: 81 21:14:23 -422.627267 22.4846 BFGS: 82 21:14:23 -426.176028 26.4803 BFGS: 83 21:14:24 -429.644883 29.4790 BFGS: 84 21:14:24 -432.685069 35.4011 BFGS: 85 21:14:25 -435.429565 36.6628 BFGS: 86 21:14:25 -438.064937 35.3516 BFGS: 87 21:14:25 -440.617052 34.7526 BFGS: 88 21:14:26 -443.041212 33.3766 BFGS: 89 21:14:27 -445.449607 32.1795 BFGS: 90 21:14:27 -447.843443 30.9151 BFGS: 91 21:14:28 -450.235480 29.5140 BFGS: 92 21:14:29 -452.587391 28.2772 BFGS: 93 21:14:29 -454.909253 28.1661 BFGS: 94 21:14:30 -457.130462 30.3359 BFGS: 95 21:14:31 -459.299309 32.6170 BFGS: 96 21:14:32 -461.332951 33.9333 BFGS: 97 21:14:33 -463.290579 35.2679 BFGS: 98 21:14:34 -465.143431 35.5158 BFGS: 99 21:14:35 -466.917655 35.7495 BFGS: 100 21:14:37 -468.647445 35.2030 BFGS: 101 21:14:38 -470.326281 34.9658 BFGS: 102 21:14:38 -471.996412 34.2507 BFGS: 103 21:14:39 -473.640949 33.7690 BFGS: 104 21:14:41 -475.274885 33.1336 BFGS: 105 21:14:42 -476.900354 32.4783 BFGS: 106 21:14:43 -478.510435 31.8432 BFGS: 107 21:14:44 -480.122988 31.1263 BFGS: 108 21:14:45 -481.736045 30.4684 BFGS: 109 21:14:46 -483.373219 29.6911 BFGS: 110 21:14:47 -485.051340 28.9374 BFGS: 111 21:14:48 -486.781238 27.8617 BFGS: 112 21:14:49 -488.593882 27.3751 BFGS: 113 21:14:50 -490.361647 28.7468 BFGS: 114 21:14:51 -492.404619 27.4263 BFGS: 115 21:14:52 -494.441564 25.7256 BFGS: 116 21:14:52 -496.788274 26.1208 BFGS: 117 21:14:53 -499.090691 25.5689 BFGS: 118 21:14:54 -501.543736 23.8807 BFGS: 119 21:14:55 -504.125800 22.5861 BFGS: 120 21:14:56 -506.840894 21.0539 BFGS: 121 21:14:56 -509.658212 19.8467 BFGS: 122 21:14:57 -512.532192 18.3402 BFGS: 123 21:14:58 -515.413132 17.4232 BFGS: 124 21:15:00 -518.201998 17.2633 BFGS: 125 21:15:00 -521.136655 15.1345 BFGS: 126 21:15:01 -523.882555 15.5751 BFGS: 127 21:15:02 -526.524456 16.1539 BFGS: 128 21:15:03 -529.075762 17.1148 BFGS: 129 21:15:04 -531.491602 17.9660 BFGS: 130 21:15:05 -533.706449 18.6772 BFGS: 131 21:15:05 -535.762228 18.7131 BFGS: 132 21:15:06 -537.748786 19.0583 BFGS: 133 21:15:07 -539.737791 19.3486 BFGS: 134 21:15:08 -541.756005 20.2126 BFGS: 135 21:15:08 -543.828007 20.6974 BFGS: 136 21:15:10 -545.968803 21.5408 BFGS: 137 21:15:10 -548.213292 22.2260 BFGS: 138 21:15:11 -550.554451 23.1437 BFGS: 139 21:15:11 -552.970300 24.1149 BFGS: 140 21:15:12 -555.481002 25.1228 BFGS: 141 21:15:12 -558.170528 26.4358 BFGS: 142 21:15:13 -561.276868 27.1773 BFGS: 143 21:15:13 -564.412566 27.7172 BFGS: 144 21:15:14 -567.537920 27.1421 BFGS: 145 21:15:15 -570.712842 25.6006 BFGS: 146 21:15:15 -573.778856 22.5654 BFGS: 147 21:15:16 -576.917328 17.9371 BFGS: 148 21:15:17 -580.362202 15.9368 BFGS: 149 21:15:17 -583.154482 16.6863 BFGS: 150 21:15:17 -586.018683 17.6600 BFGS: 151 21:15:17 -588.797653 18.5570 BFGS: 152 21:15:17 -591.624240 19.5729 BFGS: 153 21:15:18 -594.432164 20.5892 BFGS: 154 21:15:18 -597.227593 21.4835 BFGS: 155 21:15:19 -600.036963 22.3999 BFGS: 156 21:15:20 -602.864343 23.2542 BFGS: 157 21:15:21 -605.846035 23.9961 BFGS: 158 21:15:22 -609.127059 24.5037 BFGS: 159 21:15:24 -613.113376 25.2559 BFGS: 160 21:15:24 -617.819506 25.5325 BFGS: 161 21:15:25 -622.138460 25.4364 BFGS: 162 21:15:26 -625.641943 24.9184 BFGS: 163 21:15:27 -628.908086 24.4640 BFGS: 164 21:15:28 -632.160135 23.9925 BFGS: 165 21:15:28 -635.385306 23.6832 BFGS: 166 21:15:29 -638.579740 23.5827 BFGS: 167 21:15:30 -641.717876 23.6091 BFGS: 168 21:15:31 -644.784372 23.6828 BFGS: 169 21:15:32 -647.793493 23.7950 BFGS: 170 21:15:32 -650.775896 24.2743 BFGS: 171 21:15:33 -653.751726 24.6605 BFGS: 172 21:15:34 -656.702683 24.9047 BFGS: 173 21:15:35 -659.618120 24.9369 BFGS: 174 21:15:35 -662.477880 24.6695 BFGS: 175 21:15:36 -665.259110 24.7983 BFGS: 176 21:15:37 -667.963978 25.1289 BFGS: 177 21:15:37 -670.609719 25.4977 BFGS: 178 21:15:38 -673.230181 25.9749 BFGS: 179 21:15:39 -675.833738 26.4086 BFGS: 180 21:15:40 -678.440451 27.0230 BFGS: 181 21:15:41 -681.018826 27.5671 BFGS: 182 21:15:41 -683.603576 28.3888 BFGS: 183 21:15:43 -686.103073 29.6585 BFGS: 184 21:15:44 -688.964166 29.5284 BFGS: 185 21:15:44 -691.921457 28.2921 BFGS: 186 21:15:45 -695.181390 29.1981 BFGS: 187 21:15:46 -698.134351 31.3354 BFGS: 188 21:15:47 -701.817313 30.8174 BFGS: 189 21:15:47 -705.379173 30.6157 BFGS: 190 21:15:48 -708.275334 30.1186 BFGS: 191 21:15:49 -710.828484 29.5683 BFGS: 192 21:15:49 -713.075416 28.7626 BFGS: 193 21:15:50 -715.229715 27.9723 BFGS: 194 21:15:51 -717.221206 26.9829 BFGS: 195 21:15:51 -719.213783 26.0367 BFGS: 196 21:15:53 -721.109255 25.6311 BFGS: 197 21:15:55 -723.000216 26.2066 BFGS: 198 21:15:56 -724.856966 26.5505 BFGS: 199 21:15:57 -726.673326 27.0086 BFGS: 200 21:15:58 -728.504111 27.1616 BFGS: 201 21:15:59 -730.272624 27.4980 BFGS: 202 21:15:59 -732.062725 27.5749 BFGS: 203 21:16:00 -733.805864 27.7426 BFGS: 204 21:16:01 -735.554275 27.7820 BFGS: 205 21:16:02 -737.275621 27.8232 BFGS: 206 21:16:03 -738.986850 27.8018 BFGS: 207 21:16:03 -740.678340 27.7630 BFGS: 208 21:16:04 -742.354816 27.6818 BFGS: 209 21:16:05 -744.011509 27.5763 BFGS: 210 21:16:06 -745.649039 27.4421 BFGS: 211 21:16:08 -747.269681 27.2903 BFGS: 212 21:16:08 -748.874903 27.1080 BFGS: 213 21:16:09 -750.473119 26.9085 BFGS: 214 21:16:10 -752.067028 26.6894 BFGS: 215 21:16:11 -753.675407 26.4519 BFGS: 216 21:16:11 -755.295700 26.2308 BFGS: 217 21:16:13 -757.130319 25.8749 BFGS: 218 21:16:15 -758.967893 25.5092 BFGS: 219 21:16:15 -760.852203 25.1922 BFGS: 220 21:16:16 -763.199392 24.5567 BFGS: 221 21:16:16 -765.904841 24.1632 BFGS: 222 21:16:17 -768.136090 24.0510 BFGS: 223 21:16:18 -772.319457 23.3229 BFGS: 224 21:16:19 -777.290034 22.0677 BFGS: 225 21:16:20 -782.686543 23.0518 BFGS: 226 21:16:21 -787.486898 25.9997 BFGS: 227 21:16:22 -790.025600 29.7497 BFGS: 228 21:16:23 -792.791512 32.1810 BFGS: 229 21:16:23 -795.309200 33.2505 BFGS: 230 21:16:25 -797.734243 35.1661 BFGS: 231 21:16:25 -800.018889 35.3625 BFGS: 232 21:16:27 -802.209645 36.8095 BFGS: 233 21:16:28 -804.367025 37.0931 BFGS: 234 21:16:30 -806.478111 37.6913 BFGS: 235 21:16:32 -808.515312 37.9326 BFGS: 236 21:16:33 -810.605287 37.9563 BFGS: 237 21:16:34 -812.581173 38.1310 BFGS: 238 21:16:35 -814.581220 37.8429 BFGS: 239 21:16:36 -816.542550 37.7189 BFGS: 240 21:16:37 -818.467022 37.3061 BFGS: 241 21:16:37 -820.366490 37.0215 BFGS: 242 21:16:38 -822.211811 36.4867 BFGS: 243 21:16:39 -824.028138 36.1758 BFGS: 244 21:16:39 -825.787380 35.6152 BFGS: 245 21:16:40 -827.516321 35.3646 BFGS: 246 21:16:41 -829.194205 34.8554 BFGS: 247 21:16:42 -830.843700 34.6761 BFGS: 248 21:16:43 -832.454831 34.3062 BFGS: 249 21:16:44 -834.041223 34.1430 BFGS: 250 21:16:45 -835.613334 33.9670 BFGS: 251 21:16:46 -837.193764 33.8327 BFGS: 252 21:16:47 -838.793648 33.6808 BFGS: 253 21:16:47 -840.441369 33.5619 BFGS: 254 21:16:48 -842.155709 33.4424 BFGS: 255 21:16:49 -843.964275 33.3550 BFGS: 256 21:16:50 -845.876842 33.2881 BFGS: 257 21:16:51 -847.845021 33.2585 BFGS: 258 21:16:52 -849.788330 33.2382 BFGS: 259 21:16:52 -851.707421 33.2502 BFGS: 260 21:16:54 -853.592046 33.2359 BFGS: 261 21:16:54 -855.449105 33.2370 BFGS: 262 21:16:55 -857.265048 33.2950 BFGS: 263 21:16:56 -859.043538 33.4741 BFGS: 264 21:16:57 -860.775821 33.5461 BFGS: 265 21:16:57 -862.994530 33.8063 BFGS: 266 21:16:58 -865.179400 34.0139 BFGS: 267 21:17:00 -867.354814 34.2065 BFGS: 268 21:17:00 -869.573956 34.3087 BFGS: 269 21:17:01 -871.972322 34.3141 BFGS: 270 21:17:03 -874.746697 34.1311 BFGS: 271 21:17:04 -878.095835 33.7329 BFGS: 272 21:17:05 -881.579517 33.1543 BFGS: 273 21:17:06 -884.902541 32.6761 BFGS: 274 21:17:07 -887.882425 32.2450 BFGS: 275 21:17:07 -890.585971 31.9484 BFGS: 276 21:17:08 -893.119147 31.6406 BFGS: 277 21:17:09 -895.564646 31.4159 BFGS: 278 21:17:10 -897.962446 31.1475 BFGS: 279 21:17:10 -900.346589 30.9315 BFGS: 280 21:17:11 -902.722984 30.6613 BFGS: 281 21:17:12 -905.113565 30.4079 BFGS: 282 21:17:12 -907.505834 30.1153 BFGS: 283 21:17:12 -909.910848 29.8110 BFGS: 284 21:17:13 -912.305994 29.4611 BFGS: 285 21:17:14 -914.698004 29.0722 BFGS: 286 21:17:15 -917.027575 28.6253 BFGS: 287 21:17:15 -919.305119 28.1140 BFGS: 288 21:17:16 -921.414959 28.7945 BFGS: 289 21:17:17 -923.444767 29.5894 BFGS: 290 21:17:18 -925.257895 30.3951 BFGS: 291 21:17:18 -927.019434 31.1696 BFGS: 292 21:17:19 -928.640718 31.8990 BFGS: 293 21:17:20 -930.223150 32.5770 BFGS: 294 21:17:20 -931.747889 33.2039 BFGS: 295 21:17:21 -933.244969 33.7729 BFGS: 296 21:17:21 -934.719498 34.3075 BFGS: 297 21:17:22 -936.175732 34.7748 BFGS: 298 21:17:22 -937.623249 35.2278 BFGS: 299 21:17:23 -939.059604 35.6079 BFGS: 300 21:17:24 -940.492357 35.9757 BFGS: 301 21:17:24 -941.920485 36.2827 BFGS: 302 21:17:25 -943.346690 36.5677 BFGS: 303 21:17:26 -944.772161 36.7988 BFGS: 304 21:17:27 -946.197819 37.0022 BFGS: 305 21:17:27 -947.624618 37.1616 BFGS: 306 21:17:28 -949.054152 37.2852 BFGS: 307 21:17:28 -950.488403 37.3688 BFGS: 308 21:17:29 -951.926993 37.4171 BFGS: 309 21:17:30 -953.371495 37.4308 BFGS: 310 21:17:30 -954.823720 37.4053 BFGS: 311 21:17:31 -956.281778 37.3592 BFGS: 312 21:17:32 -957.749930 37.5008 BFGS: 313 21:17:34 -959.221702 37.8540 BFGS: 314 21:17:35 -960.704624 38.2435 BFGS: 315 21:17:36 -962.185269 38.5068 BFGS: 316 21:17:37 -963.673788 38.7385 BFGS: 317 21:17:37 -965.153774 38.9180 BFGS: 318 21:17:38 -966.631832 39.0283 BFGS: 319 21:17:38 -968.091954 39.4316 BFGS: 320 21:17:39 -969.538166 39.8459 BFGS: 321 21:17:40 -970.951086 40.0196 BFGS: 322 21:17:40 -972.335571 40.4392 BFGS: 323 21:17:41 -973.675504 40.3417 BFGS: 324 21:17:42 -974.972251 40.7133 BFGS: 325 21:17:43 -976.219683 40.4467 BFGS: 326 21:17:44 -977.410843 40.6712 BFGS: 327 21:17:44 -978.553447 40.3523 BFGS: 328 21:17:46 -979.633199 40.4373 BFGS: 329 21:17:47 -980.671715 40.0892 BFGS: 330 21:17:47 -981.646828 40.0713 BFGS: 331 21:17:48 -982.588678 39.7486 BFGS: 332 21:17:48 -983.474786 39.6233 BFGS: 333 21:17:49 -984.330907 39.3471 BFGS: 334 21:17:50 -985.144372 39.1539 BFGS: 335 21:17:51 -985.931875 38.9069 BFGS: 336 21:17:51 -986.689324 38.6703 BFGS: 337 21:17:52 -987.426016 38.5825 BFGS: 338 21:17:53 -988.141462 38.5755 BFGS: 339 21:17:54 -988.841740 38.5183 BFGS: 340 21:17:54 -989.527121 38.5087 BFGS: 341 21:17:55 -990.201771 38.4657 BFGS: 342 21:17:56 -990.866699 38.4513 BFGS: 343 21:17:57 -991.524276 38.4123 BFGS: 344 21:17:57 -992.175630 38.3953 BFGS: 345 21:17:57 -992.822100 38.3532 BFGS: 346 21:17:58 -993.464782 38.3330 BFGS: 347 21:17:59 -994.104514 38.2831 BFGS: 348 21:18:00 -994.741663 38.2544 BFGS: 349 21:18:00 -995.376621 38.1986 BFGS: 350 21:18:00 -996.010622 38.1678 BFGS: 351 21:18:02 -996.643022 38.0995 BFGS: 352 21:18:03 -997.274979 38.0458 BFGS: 353 21:18:05 -997.905704 37.9808 BFGS: 354 21:18:05 -998.537056 37.9078 BFGS: 355 21:18:06 -999.168635 37.8291 BFGS: 356 21:18:06 -999.801288 37.7441 BFGS: 357 21:18:07 -1000.434996 37.6532 BFGS: 358 21:18:10 -1001.070351 37.5543 BFGS: 359 21:18:10 -1001.707651 37.4507 BFGS: 360 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21:18:28 -1020.806419 30.9536 BFGS: 386 21:18:29 -1021.710858 30.8982 BFGS: 387 21:18:31 -1022.623004 30.8406 BFGS: 388 21:18:31 -1023.540009 30.7828 BFGS: 389 21:18:33 -1024.460478 30.7222 BFGS: 390 21:18:33 -1025.382434 30.6513 BFGS: 391 21:18:34 -1026.304802 30.5714 BFGS: 392 21:18:35 -1027.225539 30.4763 BFGS: 393 21:18:35 -1028.143889 30.3656 BFGS: 394 21:18:36 -1029.056787 30.2382 BFGS: 395 21:18:36 -1029.963670 30.0956 BFGS: 396 21:18:37 -1030.862877 29.9320 BFGS: 397 21:18:37 -1031.753802 29.7591 BFGS: 398 21:18:38 -1032.635573 29.5589 BFGS: 399 21:18:38 -1033.507283 29.3508 BFGS: 400 21:18:40 -1034.369985 29.1209 BFGS: 401 21:18:40 -1035.223010 28.8812 BFGS: 402 21:18:41 -1036.066496 28.6217 BFGS: 403 21:18:42 -1036.900565 28.3529 BFGS: 404 21:18:44 -1037.725194 28.0654 BFGS: 405 21:18:44 -1038.541244 27.7672 BFGS: 406 21:18:45 -1039.348791 27.4528 BFGS: 407 21:18:45 -1040.147561 27.1382 BFGS: 408 21:18:46 -1040.938116 26.7982 BFGS: 409 21:18:47 -1041.718806 26.4643 BFGS: 410 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21:19:49 -1091.170858 40.3207 BFGS: 486 21:19:49 -1091.759609 40.9801 BFGS: 487 21:19:50 -1092.346330 41.6424 BFGS: 488 21:19:50 -1092.931393 42.3106 BFGS: 489 21:19:51 -1093.514311 42.9778 BFGS: 490 21:19:52 -1094.096050 43.6475 BFGS: 491 21:19:53 -1094.677110 44.3193 BFGS: 492 21:19:54 -1095.257532 44.9901 BFGS: 493 21:19:54 -1095.837952 45.6633 BFGS: 494 21:19:54 -1096.418882 46.3356 BFGS: 495 21:19:55 -1097.000809 47.0098 BFGS: 496 21:19:56 -1097.584309 47.6819 BFGS: 497 21:19:57 -1098.169108 48.3563 BFGS: 498 21:19:57 -1098.756891 49.0266 BFGS: 499 21:19:59 -1099.348155 49.6973 BFGS: 500 21:20:01 -1099.943212 50.3656 BFGS: 501 21:20:02 -1100.543060 51.0335 BFGS: 502 21:20:02 -1101.147465 51.6986 BFGS: 503 21:20:03 -1101.757963 52.3623 BFGS: 504 21:20:04 -1102.373889 53.0236 BFGS: 505 21:20:05 -1102.996752 53.6825 BFGS: 506 21:20:06 -1103.626368 54.3384 BFGS: 507 21:20:07 -1104.263684 54.9910 BFGS: 508 21:20:08 -1104.908685 55.6407 BFGS: 509 21:20:09 -1105.561772 56.2850 BFGS: 510 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-2044.256153 18.3993 BFGS: 1724 21:37:59 -2045.894109 18.0130 BFGS: 1725 21:38:02 -2047.430060 17.7571 BFGS: 1726 21:38:03 -2048.903353 17.4361 BFGS: 1727 21:38:04 -2050.339269 17.1188 BFGS: 1728 21:38:06 -2051.756792 16.7583 BFGS: 1729 21:38:09 -2053.172051 16.3593 BFGS: 1730 21:38:10 -2054.589878 15.8926 BFGS: 1731 21:38:11 -2056.017789 15.3717 BFGS: 1732 21:38:13 -2057.470008 14.7671 BFGS: 1733 21:38:14 -2058.965649 14.0884 BFGS: 1734 21:38:16 -2060.535616 13.3374 BFGS: 1735 21:38:17 -2062.221478 12.8269 BFGS: 1736 21:38:18 -2064.043922 12.6184 BFGS: 1737 21:38:20 -2066.065799 11.9419 BFGS: 1738 21:38:21 -2068.121950 12.8872 BFGS: 1739 21:38:23 -2070.463571 13.9837 BFGS: 1740 21:38:25 -2072.463811 13.3365 BFGS: 1741 21:38:27 -2074.784737 11.9432 BFGS: 1742 21:38:29 -2076.386760 14.8923 BFGS: 1743 21:38:31 -2077.822199 14.5590 BFGS: 1744 21:38:33 -2078.519459 14.2248 BFGS: 1745 21:38:34 -2078.995650 13.3961 BFGS: 1746 21:38:36 -2079.868989 12.1621 BFGS: 1747 21:38:37 -2080.725622 9.6102 BFGS: 1748 21:38:39 -2081.499841 9.3900 BFGS: 1749 21:38:42 -2082.326853 10.1673 BFGS: 1750 21:38:44 -2083.161071 10.5825 BFGS: 1751 21:38:47 -2084.137746 11.1321 BFGS: 1752 21:38:48 -2085.062515 10.7835 BFGS: 1753 21:38:50 -2086.045194 11.3662 BFGS: 1754 21:38:51 -2086.938574 11.7044 BFGS: 1755 21:38:53 -2087.903117 10.1506 BFGS: 1756 21:38:53 -2088.407283 8.2347 BFGS: 1757 21:38:54 -2088.833880 6.9576 BFGS: 1758 21:38:56 -2089.173287 6.9627 BFGS: 1759 21:38:57 -2089.639528 7.5012 BFGS: 1760 21:38:59 -2089.859528 7.9641 BFGS: 1761 21:39:00 -2090.274539 8.5670 BFGS: 1762 21:39:02 -2090.632203 9.0065 BFGS: 1763 21:39:02 -2091.004625 8.9265 BFGS: 1764 21:39:03 -2091.433587 8.8738 BFGS: 1765 21:39:03 -2091.890349 8.3288 BFGS: 1766 21:39:05 -2092.235854 8.2524 BFGS: 1767 21:39:06 -2092.602945 8.1470 BFGS: 1768 21:39:06 -2092.915513 8.2856 BFGS: 1769 21:39:07 -2093.180969 8.3627 BFGS: 1770 21:39:08 -2093.497024 8.5362 BFGS: 1771 21:39:09 -2093.843167 8.4105 BFGS: 1772 21:39:10 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-2096.586336 5.1746 BFGS: 1848 21:41:24 -2096.586336 5.1740 BFGS: 1849 21:41:25 -2096.586337 5.1731 BFGS: 1850 21:41:27 -2096.586337 5.1718 BFGS: 1851 21:41:29 -2096.586339 5.1698 BFGS: 1852 21:41:30 -2096.586344 5.1665 BFGS: 1853 21:41:31 -2096.586356 5.1613 BFGS: 1854 21:41:32 -2096.586389 5.1531 BFGS: 1855 21:41:33 -2096.586475 5.1396 BFGS: 1856 21:41:35 -2096.586698 5.1181 BFGS: 1857 21:41:36 -2096.587227 5.0884 BFGS: 1858 21:41:38 -2096.588836 5.0378 BFGS: 1859 21:41:39 -2096.592815 4.9721 BFGS: 1860 21:41:40 -2096.603440 4.8960 BFGS: 1861 21:41:41 -2096.630927 4.8872 BFGS: 1862 21:41:42 -2096.702820 5.1633 BFGS: 1863 21:41:44 -2096.892166 5.8538 BFGS: 1864 21:41:46 -2097.303523 7.3914 BFGS: 1865 21:41:49 -2097.774580 8.5145 BFGS: 1866 21:41:50 -2098.290014 9.3095 BFGS: 1867 21:41:50 -2098.837494 9.8959 BFGS: 1868 21:41:51 -2099.400573 10.3269 BFGS: 1869 21:41:53 -2099.970317 10.6685 BFGS: 1870 21:41:53 -2100.543537 10.9267 BFGS: 1871 21:41:55 -2101.116869 11.1381 BFGS: 1872 21:41:56 -2101.685986 11.3028 BFGS: 1873 21:41:57 -2102.256385 11.4567 BFGS: 1874 21:41:58 -2102.827177 11.5860 BFGS: 1875 21:42:00 -2103.401193 11.7251 BFGS: 1876 21:42:03 -2103.976255 11.8406 BFGS: 1877 21:42:04 -2104.556737 11.9964 BFGS: 1878 21:42:05 -2105.142819 12.0697 BFGS: 1879 21:42:07 -2105.735063 12.2850 BFGS: 1880 21:42:08 -2106.341329 12.2797 BFGS: 1881 21:42:10 -2106.947092 12.5522 BFGS: 1882 21:42:12 -2107.575476 12.5744 BFGS: 1883 21:42:13 -2108.211802 12.7794 BFGS: 1884 21:42:15 -2108.870349 12.8663 BFGS: 1885 21:42:18 -2109.540227 13.0263 BFGS: 1886 21:42:21 -2110.236508 13.1371 BFGS: 1887 21:42:23 -2110.946938 13.2806 BFGS: 1888 21:42:24 -2111.682045 13.3884 BFGS: 1889 21:42:25 -2112.422306 13.4895 BFGS: 1890 21:42:27 -2113.207257 13.6060 BFGS: 1891 21:42:28 -2113.955700 13.6357 BFGS: 1892 21:42:31 -2114.768768 13.7436 BFGS: 1893 21:42:33 -2115.529514 13.7160 BFGS: 1894 21:42:35 -2116.326328 13.7285 BFGS: 1895 21:42:36 -2117.097923 13.6365 BFGS: 1896 21:42:36 -2117.877655 13.5465 BFGS: 1897 21:42:38 -2118.635260 13.3499 BFGS: 1898 21:42:39 -2119.374663 13.1445 BFGS: 1899 21:42:39 -2120.089902 12.8131 BFGS: 1900 21:42:41 -2120.775762 12.5293 BFGS: 1901 21:42:42 -2121.424158 12.0704 BFGS: 1902 21:42:43 -2122.035973 11.7060 BFGS: 1903 21:42:44 -2122.609799 11.1969 BFGS: 1904 21:42:46 -2123.137234 10.7530 BFGS: 1905 21:42:47 -2123.632233 10.2586 BFGS: 1906 21:42:49 -2124.079650 9.8764 BFGS: 1907 21:42:50 -2124.506398 9.7459 BFGS: 1908 21:42:51 -2124.895472 9.6368 BFGS: 1909 21:42:53 -2125.278018 9.5565 BFGS: 1910 21:42:53 -2125.644950 9.7501 BFGS: 1911 21:42:54 -2126.018550 9.9443 BFGS: 1912 21:42:55 -2126.394809 10.1544 BFGS: 1913 21:42:56 -2126.783329 10.2774 BFGS: 1914 21:42:57 -2127.177234 10.4621 BFGS: 1915 21:42:58 -2127.581155 10.4547 BFGS: 1916 21:42:59 -2127.989726 10.5792 BFGS: 1917 21:43:00 -2128.382234 10.3454 BFGS: 1918 21:43:02 -2128.758311 10.3900 BFGS: 1919 21:43:03 -2129.127925 10.7976 BFGS: 1920 21:43:04 -2129.495648 11.5602 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-2183.773023 2.2099 BFGS: 9871 23:33:43 -2183.773023 2.2099 BFGS: 9872 23:33:43 -2183.773023 2.2099 BFGS: 9873 23:33:43 -2183.773023 2.2099 BFGS: 9874 23:33:44 -2183.773023 2.2099 BFGS: 9875 23:33:44 -2183.773023 2.2099 BFGS: 9876 23:33:45 -2183.773023 2.2099 BFGS: 9877 23:33:45 -2183.773023 2.2099 BFGS: 9878 23:33:45 -2183.773023 2.2099 BFGS: 9879 23:33:46 -2183.773023 2.2099 BFGS: 9880 23:33:46 -2183.773023 2.2099 BFGS: 9881 23:33:46 -2183.773023 2.2099 BFGS: 9882 23:33:47 -2183.773023 2.2099 BFGS: 9883 23:33:47 -2183.773023 2.2099 BFGS: 9884 23:33:47 -2183.773023 2.2099 BFGS: 9885 23:33:48 -2183.773023 2.2099 BFGS: 9886 23:33:48 -2183.773023 2.2099 BFGS: 9887 23:33:48 -2183.773023 2.2099 BFGS: 9888 23:33:49 -2183.773023 2.2099 BFGS: 9889 23:33:49 -2183.773023 2.2099 BFGS: 9890 23:33:49 -2183.773023 2.2099 BFGS: 9891 23:33:50 -2183.773023 2.2099 BFGS: 9892 23:33:50 -2183.773023 2.2099 BFGS: 9893 23:33:50 -2183.773023 2.2099 BFGS: 9894 23:33:51 -2183.773023 2.2099 BFGS: 9895 23:33:51 -2183.773023 2.2099 BFGS: 9896 23:33:51 -2183.773023 2.2099 BFGS: 9897 23:33:52 -2183.773023 2.2099 BFGS: 9898 23:33:52 -2183.773023 2.2099 BFGS: 9899 23:33:52 -2183.773023 2.2099 BFGS: 9900 23:33:53 -2183.773023 2.2099 BFGS: 9901 23:33:53 -2183.773023 2.2099 BFGS: 9902 23:33:53 -2183.773023 2.2099 BFGS: 9903 23:33:54 -2183.773023 2.2099 BFGS: 9904 23:33:54 -2183.773023 2.2099 BFGS: 9905 23:33:54 -2183.773023 2.2099 BFGS: 9906 23:33:55 -2183.773023 2.2099 BFGS: 9907 23:33:55 -2183.773023 2.2099 BFGS: 9908 23:33:55 -2183.773023 2.2099 BFGS: 9909 23:33:56 -2183.773023 2.2099 BFGS: 9910 23:33:56 -2183.773023 2.2099 BFGS: 9911 23:33:56 -2183.773023 2.2099 BFGS: 9912 23:33:57 -2183.773023 2.2099 BFGS: 9913 23:33:57 -2183.773023 2.2099 BFGS: 9914 23:33:58 -2183.773023 2.2099 BFGS: 9915 23:33:58 -2183.773023 2.2099 BFGS: 9916 23:33:58 -2183.773023 2.2099 BFGS: 9917 23:33:59 -2183.773023 2.2099 BFGS: 9918 23:33:59 -2183.773023 2.2099 BFGS: 9919 23:33:59 -2183.773023 2.2099 BFGS: 9920 23:34:00 -2183.773023 2.2099 BFGS: 9921 23:34:00 -2183.773023 2.2099 BFGS: 9922 23:34:00 -2183.773023 2.2099 BFGS: 9923 23:34:01 -2183.773023 2.2099 BFGS: 9924 23:34:01 -2183.773023 2.2099 BFGS: 9925 23:34:01 -2183.773023 2.2099 BFGS: 9926 23:34:02 -2183.773023 2.2099 BFGS: 9927 23:34:02 -2183.773023 2.2099 BFGS: 9928 23:34:02 -2183.773023 2.2099 BFGS: 9929 23:34:03 -2183.773023 2.2099 BFGS: 9930 23:34:03 -2183.773023 2.2099 BFGS: 9931 23:34:04 -2183.773023 2.2099 BFGS: 9932 23:34:04 -2183.773023 2.2099 BFGS: 9933 23:34:04 -2183.773023 2.2099 BFGS: 9934 23:34:05 -2183.773023 2.2099 BFGS: 9935 23:34:05 -2183.773023 2.2099 BFGS: 9936 23:34:05 -2183.773023 2.2099 BFGS: 9937 23:34:06 -2183.773023 2.2099 BFGS: 9938 23:34:06 -2183.773023 2.2099 BFGS: 9939 23:34:06 -2183.773023 2.2099 BFGS: 9940 23:34:07 -2183.773023 2.2099 BFGS: 9941 23:34:07 -2183.773023 2.2099 BFGS: 9942 23:34:07 -2183.773023 2.2099 BFGS: 9943 23:34:07 -2183.773023 2.2099 BFGS: 9944 23:34:08 -2183.773023 2.2099 BFGS: 9945 23:34:08 -2183.773023 2.2099 BFGS: 9946 23:34:08 -2183.773023 2.2099 BFGS: 9947 23:34:09 -2183.773023 2.2099 BFGS: 9948 23:34:09 -2183.773023 2.2099 BFGS: 9949 23:34:09 -2183.773023 2.2099 BFGS: 9950 23:34:09 -2183.773023 2.2099 BFGS: 9951 23:34:10 -2183.773023 2.2099 BFGS: 9952 23:34:10 -2183.773023 2.2099 BFGS: 9953 23:34:10 -2183.773023 2.2099 BFGS: 9954 23:34:11 -2183.773023 2.2099 BFGS: 9955 23:34:11 -2183.773023 2.2099 BFGS: 9956 23:34:11 -2183.773023 2.2099 BFGS: 9957 23:34:12 -2183.773023 2.2099 BFGS: 9958 23:34:12 -2183.773023 2.2099 BFGS: 9959 23:34:13 -2183.773023 2.2099 BFGS: 9960 23:34:13 -2183.773023 2.2099 BFGS: 9961 23:34:13 -2183.773023 2.2099 BFGS: 9962 23:34:14 -2183.773023 2.2099 BFGS: 9963 23:34:14 -2183.773023 2.2099 BFGS: 9964 23:34:14 -2183.773023 2.2099 BFGS: 9965 23:34:15 -2183.773023 2.2099 BFGS: 9966 23:34:15 -2183.773023 2.2099 BFGS: 9967 23:34:15 -2183.773023 2.2099 BFGS: 9968 23:34:16 -2183.773023 2.2099 BFGS: 9969 23:34:16 -2183.773023 2.2099 BFGS: 9970 23:34:16 -2183.773023 2.2099 BFGS: 9971 23:34:17 -2183.773023 2.2099 BFGS: 9972 23:34:17 -2183.773023 2.2099 BFGS: 9973 23:34:17 -2183.773023 2.2099 BFGS: 9974 23:34:18 -2183.773023 2.2099 BFGS: 9975 23:34:18 -2183.773023 2.2099 BFGS: 9976 23:34:19 -2183.773023 2.2099 BFGS: 9977 23:34:19 -2183.773023 2.2099 BFGS: 9978 23:34:19 -2183.773023 2.2099 BFGS: 9979 23:34:20 -2183.773023 2.2099 BFGS: 9980 23:34:20 -2183.773023 2.2099 BFGS: 9981 23:34:20 -2183.773023 2.2099 BFGS: 9982 23:34:21 -2183.773023 2.2099 BFGS: 9983 23:34:21 -2183.773023 2.2099 BFGS: 9984 23:34:21 -2183.773023 2.2099 BFGS: 9985 23:34:22 -2183.773023 2.2099 BFGS: 9986 23:34:22 -2183.773023 2.2099 BFGS: 9987 23:34:23 -2183.773023 2.2099 BFGS: 9988 23:34:23 -2183.773023 2.2099 BFGS: 9989 23:34:23 -2183.773023 2.2099 BFGS: 9990 23:34:24 -2183.773023 2.2099 BFGS: 9991 23:34:24 -2183.773023 2.2099 BFGS: 9992 23:34:24 -2183.773023 2.2099 BFGS: 9993 23:34:25 -2183.773023 2.2099 BFGS: 9994 23:34:25 -2183.773023 2.2099 BFGS: 9995 23:34:25 -2183.773023 2.2099 BFGS: 9996 23:34:26 -2183.773023 2.2099 BFGS: 9997 23:34:26 -2183.773023 2.2099 BFGS: 9998 23:34:26 -2183.773023 2.2099 BFGS: 9999 23:34:27 -2183.773023 2.2099 BFGS: 10000 23:34:27 -2183.773023 2.2099 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.150291112056285 eV/Angstrom Maximum stress component: 0.5625498347171005 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.84382132 0.45658706 0.02132818] [0.65617868 0.54341294 0.52132818] [0.15617868 0.95658706 0.47867182] [0.34382132 0.04341294 0.97867182] [0.22177856 0.37278748 0.32036665] [0.27822144 0.62721252 0.82036665] [0.77822144 0.87278748 0.17963335] [0.72177856 0.12721252 0.67963335] [0.91332884 0.47881269 0.54122774] [0.58667116 0.52118731 0.04122774] [0.08667116 0.97881269 0.95877226] [0.41332884 0.02118731 0.45877226] [0.63946094 0.40626075 0.53934455] [0.86053906 0.59373925 0.03934455] [0.36053906 0.90626075 0.96065545] [0.13946094 0.09373925 0.46065545] [0.02290384 0.30177465 0.24955899] [0.47709616 0.69822535 0.74955899] [0.97709616 0.80177465 0.25044101] [0.52290384 0.19822535 0.75044101] [0.89139512 0.21694455 0.3301885 ] [0.60860488 0.78305545 0.8301885 ] [0.10860488 0.71694455 0.1698115 ] [0.39139512 0.28305545 0.6698115 ] [0.90767227 0.17558537 0.220326 ] [0.59232773 0.82441463 0.720326 ] [0.09232773 0.67558537 0.279674 ] [0.40767227 0.32441463 0.779674 ] [0.85967293 0.34506082 0.69957159] [0.64032707 0.65493918 0.19957159] [0.14032707 0.84506082 0.80042841] [0.35967293 0.15493918 0.30042841] [0.31324863 0.56767605 0.40769212] [0.18675137 0.43232395 0.90769212] [0.68675137 0.06767605 0.09230788] [0.81324863 0.93232395 0.59230788] [0.73804388 0.18310757 0.49828146] [0.76195612 0.81689243 0.99828146] [0.26195612 0.68310757 0.00171854] [0.23804388 0.31689243 0.50171854] [0.79942695 0.42649873 0.37121752] [0.70057305 0.57350127 0.87121752] [0.20057305 0.92649873 0.12878248] [0.29942695 0.07350127 0.62878248] [0.64779988 0.34888299 0.15507515] [0.85220012 0.65111701 0.65507515] [0.35220012 0.84888299 0.34492485] [0.14779988 0.15111701 0.84492485] [0.16170188 0.22244276 0.07282945] [0.33829812 0.77755724 0.57282945] [0.83829812 0.72244276 0.42717055] [0.66170188 0.27755724 0.92717055] [0.35795775 0.50895649 0.66960953] [0.14204225 0.49104351 0.16960953] [0.64204225 0.00895649 0.83039047] [0.85795775 0.99104351 0.33039047]] cellpar = Cell([2.1214020451779154, 4.346425885873272, 5.201927235306946]) forces = [[-1.41502248 -3.91554032 -0.63867335] [ 1.41502248 3.91554032 -0.63867335] [ 1.41502248 -3.91554032 0.63867335] [-1.41502248 3.91554032 0.63867335] [-0.12493687 2.59776591 -3.55215001] [ 0.12493687 -2.59776591 -3.55215001] [ 0.12493687 2.59776591 3.55215001] [-0.12493687 -2.59776591 3.55215001] [ 1.06514387 -1.61029948 1.28636715] [-1.06514387 1.61029948 1.28636715] [-1.06514387 -1.61029948 -1.28636715] [ 1.06514387 1.61029948 -1.28636715] [ 2.92006961 0.03041653 3.99619247] [-2.92006961 -0.03041653 3.99619247] [-2.92006961 0.03041653 -3.99619247] [ 2.92006961 -0.03041653 -3.99619247] [ 2.93322764 -1.76821665 1.60037211] [-2.93322764 1.76821665 1.60037211] [-2.93322764 -1.76821665 -1.60037211] [ 2.93322764 1.76821665 -1.60037211] [ 1.97413022 3.28601107 -0.64110549] [-1.97413022 -3.28601107 -0.64110549] [-1.97413022 3.28601107 0.64110549] [ 1.97413022 -3.28601107 0.64110549] [ 1.02491134 -0.29074838 3.9928417 ] [-1.02491134 0.29074838 3.9928417 ] [-1.02491134 -0.29074838 -3.9928417 ] [ 1.02491134 0.29074838 -3.9928417 ] [ 0.47985121 -0.47250795 -0.70461782] [-0.47985121 0.47250795 -0.70461782] [-0.47985121 -0.47250795 0.70461782] [ 0.47985121 0.47250795 0.70461782] [-0.19018282 0.87296471 -3.70717917] [ 0.19018282 -0.87296471 -3.70717917] [ 0.19018282 0.87296471 3.70717917] [-0.19018282 -0.87296471 3.70717917] [ 0.04848348 -1.72424532 0.45369976] [-0.04848348 1.72424532 0.45369976] [-0.04848348 -1.72424532 -0.45369976] [ 0.04848348 1.72424532 -0.45369976] [ 1.97778324 0.37991442 -4.10155971] [-1.97778324 -0.37991442 -4.10155971] [-1.97778324 0.37991442 4.10155971] [ 1.97778324 -0.37991442 4.10155971] [ 0.42106312 -0.29519532 2.75010421] [-0.42106312 0.29519532 2.75010421] [-0.42106312 -0.29519532 -2.75010421] [ 0.42106312 0.29519532 -2.75010421] [ 3.46249637 1.00783119 -2.65331558] [-3.46249637 -1.00783119 -2.65331558] [-3.46249637 1.00783119 2.65331558] [ 3.46249637 -1.00783119 2.65331558] [-0.03199123 -0.81259088 -4.15029111] [ 0.03199123 0.81259088 -4.15029111] [ 0.03199123 -0.81259088 4.15029111] [-0.03199123 0.81259088 4.15029111]] stress = [0.0087899 0.56254983 0.43029418 0. 0. 0. ] energy per atom = -38.995946844315654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0