element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B6C4D_mP52_14_2e_6e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4338', '0.9789134', '0.97352586', '158.2231', '0.88044314', '0.34126712', '0.13540408', '0.17085913', '0.25246841', '0.26223931', '0.5016957', '0.47967664', '0.28635531', '0.48365771', '0.3905818', '0.39369325', '0.79963265', '0.38089751', '0.59694637', '0.74548457', '0.50615123', '0.6339237', '0.2504631', '0.070079933', '0.34454997', '0.40565729', '0.14386295', '0.36674114', '0.28355103', '0.14781445', '0.32895712', '0.74714865', '0.42254025', '0.054385444', '0.63515923', '0.43806028', '0.48028612', '0.011468092', '0.24588856', '0.2182006', '0.20984485', '0.34974695', '0.24191812'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.11955686 0.34126712 0.74503906] [0.82914087 0.25246841 0.90861982] [0.4983043 0.47967664 0.21534039] [0.51634229 0.3905818 0.08996446] [0.20036735 0.38089751 0.20268628] [0.25451543 0.50615123 0.11156087] [0.7495369 0.07007993 0.90591313] [0.59434271 0.14386295 0.03891615] [0.71644897 0.14781445 0.95459391] [0.25285135 0.42254025 0.69276321] [0.36484077 0.43806028 0.15487311] [0.98853191 0.24588856 0.79326749] [0.79015515 0.34974695 0.96792673]] spacegroup = 14 cell = [[4.2728, 0, 0], [0, 11.1927, 0], [1.3371201595553, 0, 11.05049758558]] ========================================= Step Time Energy fmax BFGS: 0 14:43:21 -46.772409 741.9833 BFGS: 1 14:43:21 -183.054811 247.9373 BFGS: 2 14:43:21 -245.398954 201.8591 BFGS: 3 14:43:21 -267.855964 194.0419 BFGS: 4 14:43:21 -279.915480 188.5655 BFGS: 5 14:43:21 -296.713179 159.4275 BFGS: 6 14:43:21 -309.779824 131.0865 BFGS: 7 14:43:21 -321.317158 102.8985 BFGS: 8 14:43:21 -330.732682 72.6847 BFGS: 9 14:43:21 -335.978999 46.5385 BFGS: 10 14:43:21 -345.460151 30.5312 BFGS: 11 14:43:21 -339.757392 53.8212 BFGS: 12 14:43:21 -347.158715 44.9473 BFGS: 13 14:43:21 -348.694665 50.3746 BFGS: 14 14:43:21 -351.789074 15.9266 BFGS: 15 14:43:21 -354.849545 32.3395 BFGS: 16 14:43:21 -359.577476 30.9643 BFGS: 17 14:43:21 -364.315298 28.6490 BFGS: 18 14:43:22 -368.690486 28.1241 BFGS: 19 14:43:22 -372.961766 26.1959 BFGS: 20 14:43:22 -376.926260 22.5271 BFGS: 21 14:43:22 -380.810477 22.7766 BFGS: 22 14:43:22 -384.771978 24.1745 BFGS: 23 14:43:22 -388.755801 24.1946 BFGS: 24 14:43:22 -392.647410 23.4134 BFGS: 25 14:43:22 -396.296832 22.0954 BFGS: 26 14:43:22 -400.060761 27.0266 BFGS: 27 14:43:23 -403.809889 31.6632 BFGS: 28 14:43:24 -407.589154 36.5305 BFGS: 29 14:43:24 -411.164618 39.8888 BFGS: 30 14:43:25 -414.636341 44.0807 BFGS: 31 14:43:26 -417.483114 43.8860 BFGS: 32 14:43:26 -420.154429 44.7956 BFGS: 33 14:43:27 -422.617104 43.3226 BFGS: 34 14:43:28 -425.160072 41.9223 BFGS: 35 14:43:28 -427.706616 40.6117 BFGS: 36 14:43:29 -430.260796 39.3654 BFGS: 37 14:43:30 -432.783117 38.2931 BFGS: 38 14:43:31 -435.276082 37.1857 BFGS: 39 14:43:31 -437.751136 35.8076 BFGS: 40 14:43:33 -440.265875 33.2463 BFGS: 41 14:43:33 -442.703371 34.4640 BFGS: 42 14:43:34 -445.093889 35.4109 BFGS: 43 14:43:35 -447.862099 36.6263 BFGS: 44 14:43:36 -450.847479 36.9789 BFGS: 45 14:43:37 -454.012968 37.3475 BFGS: 46 14:43:37 -457.320922 37.4851 BFGS: 47 14:43:37 -460.763931 37.9139 BFGS: 48 14:43:38 -464.365163 38.9116 BFGS: 49 14:43:38 -468.223172 40.9685 BFGS: 50 14:43:38 -472.453162 44.0225 BFGS: 51 14:43:39 -477.001830 48.3175 BFGS: 52 14:43:40 -481.464671 53.6788 BFGS: 53 14:43:41 -485.913477 60.2502 BFGS: 54 14:43:42 -489.871797 66.8382 BFGS: 55 14:43:43 -493.439645 72.1465 BFGS: 56 14:43:44 -496.969472 77.0708 BFGS: 57 14:43:45 -500.053393 81.7248 BFGS: 58 14:43:46 -503.676270 81.9782 BFGS: 59 14:43:46 -507.482273 81.4162 BFGS: 60 14:43:48 -511.358387 81.1226 BFGS: 61 14:43:49 -515.008067 78.3629 BFGS: 62 14:43:50 -518.656195 74.7312 BFGS: 63 14:43:51 -522.193902 70.2988 BFGS: 64 14:43:52 -525.830303 64.5839 BFGS: 65 14:43:53 -529.495570 57.7680 BFGS: 66 14:43:53 -533.178380 49.6442 BFGS: 67 14:43:54 -536.782807 40.6436 BFGS: 68 14:43:54 -540.119747 35.0236 BFGS: 69 14:43:54 -543.477248 34.7724 BFGS: 70 14:43:55 -546.764843 32.4064 BFGS: 71 14:43:55 -550.198848 31.5709 BFGS: 72 14:43:56 -553.564769 29.2847 BFGS: 73 14:43:57 -556.973154 26.8544 BFGS: 74 14:43:57 -560.353881 24.4348 BFGS: 75 14:43:58 -563.740633 23.5516 BFGS: 76 14:43:59 -566.894917 26.5274 BFGS: 77 14:44:00 -569.968844 27.4938 BFGS: 78 14:44:01 -572.639340 30.7646 BFGS: 79 14:44:02 -575.546630 32.0897 BFGS: 80 14:44:03 -578.471256 33.3807 BFGS: 81 14:44:04 -581.383390 34.6369 BFGS: 82 14:44:05 -584.161541 35.9759 BFGS: 83 14:44:07 -586.812370 36.5727 BFGS: 84 14:44:08 -589.072453 37.5939 BFGS: 85 14:44:09 -591.070873 37.8985 BFGS: 86 14:44:10 -592.775688 38.2303 BFGS: 87 14:44:11 -594.253651 38.9342 BFGS: 88 14:44:12 -595.680724 39.0777 BFGS: 89 14:44:13 -596.979285 39.7002 BFGS: 90 14:44:13 -598.291807 39.8571 BFGS: 91 14:44:14 -599.582916 40.0908 BFGS: 92 14:44:15 -600.873164 40.2556 BFGS: 93 14:44:17 -602.158414 40.3851 BFGS: 94 14:44:17 -603.423712 40.4752 BFGS: 95 14:44:17 -604.664761 40.5400 BFGS: 96 14:44:18 -605.880169 40.5836 BFGS: 97 14:44:19 -607.074856 40.6320 BFGS: 98 14:44:20 -608.250836 40.6837 BFGS: 99 14:44:21 -609.414180 40.7906 BFGS: 100 14:44:21 -610.567490 40.9122 BFGS: 101 14:44:22 -611.714150 41.1092 BFGS: 102 14:44:23 -612.857185 41.3268 BFGS: 103 14:44:24 -613.995480 41.6079 BFGS: 104 14:44:25 -615.131546 41.9026 BFGS: 105 14:44:26 -616.265758 42.2426 BFGS: 106 14:44:27 -617.412120 42.4280 BFGS: 107 14:44:27 -618.557118 42.5563 BFGS: 108 14:44:28 -619.703993 42.4066 BFGS: 109 14:44:29 -620.804498 42.3186 BFGS: 110 14:44:30 -621.868890 42.0681 BFGS: 111 14:44:31 -622.872603 41.9871 BFGS: 112 14:44:32 -623.861850 41.7475 BFGS: 113 14:44:32 -624.825023 41.6414 BFGS: 114 14:44:33 -625.792695 41.4553 BFGS: 115 14:44:34 -626.749037 41.4048 BFGS: 116 14:44:35 -627.700239 41.3909 BFGS: 117 14:44:35 -628.632529 41.5545 BFGS: 118 14:44:36 -629.542203 41.8379 BFGS: 119 14:44:36 -630.459241 42.1146 BFGS: 120 14:44:37 -631.373169 42.3260 BFGS: 121 14:44:37 -632.290946 42.5193 BFGS: 122 14:44:38 -633.214782 42.6005 BFGS: 123 14:44:38 -634.140181 42.6426 BFGS: 124 14:44:39 -635.066874 42.5958 BFGS: 125 14:44:40 -635.992019 42.4795 BFGS: 126 14:44:42 -636.911870 42.3027 BFGS: 127 14:44:42 -637.830162 42.0356 BFGS: 128 14:44:44 -638.739477 41.7295 BFGS: 129 14:44:45 -639.652211 41.2951 BFGS: 130 14:44:47 -640.555196 40.8433 BFGS: 131 14:44:48 -641.467916 40.2385 BFGS: 132 14:44:48 -642.361768 39.7290 BFGS: 133 14:44:49 -643.252095 39.1424 BFGS: 134 14:44:49 -644.106227 38.7257 BFGS: 135 14:44:50 -644.945765 38.2631 BFGS: 136 14:44:51 -645.749809 37.9374 BFGS: 137 14:44:52 -646.539494 37.5601 BFGS: 138 14:44:53 -647.305781 37.2783 BFGS: 139 14:44:53 -648.060615 36.9566 BFGS: 140 14:44:54 -648.807731 36.7048 BFGS: 141 14:44:55 -649.545023 36.4092 BFGS: 142 14:44:56 -650.289797 36.1609 BFGS: 143 14:44:57 -651.024155 35.8565 BFGS: 144 14:44:57 -651.784018 35.5914 BFGS: 145 14:44:58 -652.535614 35.2979 BFGS: 146 14:44:58 -653.323039 34.8491 BFGS: 147 14:44:59 -654.089173 34.5951 BFGS: 148 14:45:00 -654.861717 34.2552 BFGS: 149 14:45:00 -655.638926 33.8570 BFGS: 150 14:45:00 -656.413327 33.3754 BFGS: 151 14:45:01 -657.203531 32.8058 BFGS: 152 14:45:02 -657.967289 31.7417 BFGS: 153 14:45:02 -658.884024 31.0409 BFGS: 154 14:45:03 -659.921316 30.6901 BFGS: 155 14:45:04 -660.785266 32.5660 BFGS: 156 14:45:04 -662.293870 31.3199 BFGS: 157 14:45:05 -664.153340 31.1793 BFGS: 158 14:45:05 -666.655506 28.5022 BFGS: 159 14:45:06 -669.223860 26.1418 BFGS: 160 14:45:06 -671.683432 24.3817 BFGS: 161 14:45:07 -673.883683 24.1101 BFGS: 162 14:45:07 -675.979264 24.2529 BFGS: 163 14:45:07 -677.932382 24.2845 BFGS: 164 14:45:08 -679.791502 24.6901 BFGS: 165 14:45:09 -681.598292 25.2890 BFGS: 166 14:45:09 -683.357412 25.5465 BFGS: 167 14:45:09 -685.082176 25.5848 BFGS: 168 14:45:09 -686.762834 25.3179 BFGS: 169 14:45:09 -688.402696 24.9953 BFGS: 170 14:45:09 -689.998830 24.5405 BFGS: 171 14:45:09 -691.556327 24.2108 BFGS: 172 14:45:10 -693.082865 23.7884 BFGS: 173 14:45:10 -694.579978 23.5482 BFGS: 174 14:45:10 -696.067107 23.4064 BFGS: 175 14:45:10 -697.535806 23.4887 BFGS: 176 14:45:10 -699.006762 23.6130 BFGS: 177 14:45:10 -700.487527 23.7286 BFGS: 178 14:45:11 -702.001996 23.8150 BFGS: 179 14:45:11 -703.581103 23.7735 BFGS: 180 14:45:11 -705.237833 23.5933 BFGS: 181 14:45:11 -706.945827 23.2926 BFGS: 182 14:45:12 -708.640445 23.0197 BFGS: 183 14:45:13 -710.286841 22.7888 BFGS: 184 14:45:13 -711.865225 22.6414 BFGS: 185 14:45:14 -713.385177 22.5119 BFGS: 186 14:45:14 -714.842992 22.4454 BFGS: 187 14:45:15 -716.263151 22.3617 BFGS: 188 14:45:15 -717.634521 22.3339 BFGS: 189 14:45:15 -718.989988 22.2723 BFGS: 190 14:45:16 -720.311648 22.2453 BFGS: 191 14:45:17 -721.627277 22.2044 BFGS: 192 14:45:17 -722.924168 22.1795 BFGS: 193 14:45:18 -724.221364 22.1478 BFGS: 194 14:45:19 -725.511971 22.1187 BFGS: 195 14:45:19 -726.806723 22.0837 BFGS: 196 14:45:20 -728.100471 22.0486 BFGS: 197 14:45:20 -729.402128 22.0080 BFGS: 198 14:45:21 -730.705254 21.9668 BFGS: 199 14:45:21 -732.015494 21.9223 BFGS: 200 14:45:22 -733.324425 21.8748 BFGS: 201 14:45:23 -734.634966 21.8369 BFGS: 202 14:45:23 -735.930277 21.8072 BFGS: 203 14:45:24 -737.214714 21.7796 BFGS: 204 14:45:24 -738.473843 21.7459 BFGS: 205 14:45:25 -739.738120 21.6929 BFGS: 206 14:45:25 -740.977147 21.6321 BFGS: 207 14:45:26 -742.223345 21.5519 BFGS: 208 14:45:27 -743.433291 21.4807 BFGS: 209 14:45:27 -744.647643 21.3953 BFGS: 210 14:45:28 -745.828924 21.3255 BFGS: 211 14:45:29 -747.011548 21.2401 BFGS: 212 14:45:30 -748.170740 21.1635 BFGS: 213 14:45:30 -749.330619 21.0799 BFGS: 214 14:45:31 -750.480861 21.1033 BFGS: 215 14:45:32 -751.633803 21.0702 BFGS: 216 14:45:33 -752.787854 21.0847 BFGS: 217 14:45:34 -753.951738 21.1019 BFGS: 218 14:45:34 -755.130158 21.1314 BFGS: 219 14:45:36 -756.322969 21.1869 BFGS: 220 14:45:36 -757.536530 21.2409 BFGS: 221 14:45:37 -758.766630 21.3273 BFGS: 222 14:45:38 -760.015560 21.4049 BFGS: 223 14:45:39 -761.284988 21.4808 BFGS: 224 14:45:39 -762.541460 21.6159 BFGS: 225 14:45:40 -763.963121 21.3763 BFGS: 226 14:45:40 -765.291203 21.4550 BFGS: 227 14:45:41 -766.639005 21.5594 BFGS: 228 14:45:42 -768.014226 21.7239 BFGS: 229 14:45:42 -769.446802 21.9532 BFGS: 230 14:45:43 -771.017599 22.3535 BFGS: 231 14:45:43 -772.394542 22.1025 BFGS: 232 14:45:44 -773.848197 22.1439 BFGS: 233 14:45:44 -775.281408 22.1827 BFGS: 234 14:45:45 -776.701603 22.2100 BFGS: 235 14:45:45 -778.111851 22.2089 BFGS: 236 14:45:46 -779.506797 22.2312 BFGS: 237 14:45:47 -780.888279 22.5052 BFGS: 238 14:45:47 -782.252984 22.7489 BFGS: 239 14:45:48 -783.602511 22.9604 BFGS: 240 14:45:49 -784.929835 23.1398 BFGS: 241 14:45:49 -786.241514 23.2874 BFGS: 242 14:45:50 -787.534078 23.4016 BFGS: 243 14:45:50 -788.806354 23.5005 BFGS: 244 14:45:52 -790.059591 23.5650 BFGS: 245 14:45:53 -791.295536 23.6212 BFGS: 246 14:45:54 -792.510267 23.9614 BFGS: 247 14:45:54 -793.712926 24.2921 BFGS: 248 14:45:55 -794.895925 24.6594 BFGS: 249 14:45:56 -796.071116 24.9932 BFGS: 250 14:45:56 -797.228944 25.3705 BFGS: 251 14:45:57 -798.382276 25.7031 BFGS: 252 14:45:57 -799.521663 26.0855 BFGS: 253 14:45:58 -800.658983 26.4203 BFGS: 254 14:45:58 -801.786368 26.8015 BFGS: 255 14:45:59 -802.912132 27.1443 BFGS: 256 14:46:00 -804.033994 27.5179 BFGS: 257 14:46:00 -805.154470 27.8666 BFGS: 258 14:46:01 -806.276811 28.2374 BFGS: 259 14:46:01 -807.395308 28.5905 BFGS: 260 14:46:02 -808.525324 28.9446 BFGS: 261 14:46:03 -809.644715 29.3123 BFGS: 262 14:46:03 -810.777366 29.6752 BFGS: 263 14:46:04 -811.909199 30.0383 BFGS: 264 14:46:04 -813.047796 30.4045 BFGS: 265 14:46:05 -814.189604 30.7680 BFGS: 266 14:46:05 -815.419489 31.2074 BFGS: 267 14:46:06 -816.677299 31.8154 BFGS: 268 14:46:06 -817.944481 32.1833 BFGS: 269 14:46:08 -819.321116 32.4994 BFGS: 270 14:46:09 -820.823622 32.7868 BFGS: 271 14:46:09 -822.476690 33.0279 BFGS: 272 14:46:10 -824.291282 33.2272 BFGS: 273 14:46:10 -826.269944 33.3794 BFGS: 274 14:46:11 -828.404096 33.5036 BFGS: 275 14:46:11 -830.687696 33.6038 BFGS: 276 14:46:12 -833.112495 33.6821 BFGS: 277 14:46:13 -835.692782 33.7602 BFGS: 278 14:46:14 -838.429587 33.8259 BFGS: 279 14:46:15 -841.351535 33.8824 BFGS: 280 14:46:15 -844.435534 33.9340 BFGS: 281 14:46:16 -847.738763 33.9712 BFGS: 282 14:46:16 -851.268966 33.9884 BFGS: 283 14:46:17 -855.028805 33.9783 BFGS: 284 14:46:17 -859.032150 33.9254 BFGS: 285 14:46:18 -863.417340 33.8278 BFGS: 286 14:46:19 -868.145428 33.6531 BFGS: 287 14:46:19 -873.291240 33.4057 BFGS: 288 14:46:19 -879.032924 33.0213 BFGS: 289 14:46:20 -885.479834 32.4824 BFGS: 290 14:46:21 -892.841349 31.6650 BFGS: 291 14:46:22 -901.380922 30.4590 BFGS: 292 14:46:22 -910.537835 28.6994 BFGS: 293 14:46:23 -915.400530 28.3474 BFGS: 294 14:46:24 -919.668386 28.1559 BFGS: 295 14:46:24 -922.821735 28.1095 BFGS: 296 14:46:25 -926.511950 28.1203 BFGS: 297 14:46:26 -929.165295 28.2025 BFGS: 298 14:46:26 -932.258649 28.2314 BFGS: 299 14:46:27 -934.572500 28.5478 BFGS: 300 14:46:27 -937.107084 28.3759 BFGS: 301 14:46:28 -939.111585 29.0586 BFGS: 302 14:46:29 -941.251583 28.6675 BFGS: 303 14:46:30 -943.100675 29.2110 BFGS: 304 14:46:30 -944.908968 29.1950 BFGS: 305 14:46:31 -946.611188 29.4494 BFGS: 306 14:46:32 -948.251041 29.5401 BFGS: 307 14:46:32 -949.820359 29.6785 BFGS: 308 14:46:33 -951.340248 29.7704 BFGS: 309 14:46:34 -952.807702 29.8397 BFGS: 310 14:46:34 -954.243199 29.9124 BFGS: 311 14:46:35 -955.629620 29.9068 BFGS: 312 14:46:36 -956.995142 29.9770 BFGS: 313 14:46:36 -958.315239 29.8894 BFGS: 314 14:46:36 -959.632783 29.9492 BFGS: 315 14:46:37 -960.897066 29.7839 BFGS: 316 14:46:39 -962.172944 29.8042 BFGS: 317 14:46:40 -963.399474 29.6313 BFGS: 318 14:46:40 -964.638769 29.5525 BFGS: 319 14:46:42 -965.839875 29.3860 BFGS: 320 14:46:43 -967.044439 29.2522 BFGS: 321 14:46:44 -968.225985 29.0844 BFGS: 322 14:46:44 -969.405822 28.9058 BFGS: 323 14:46:45 -970.568762 28.7390 BFGS: 324 14:46:46 -971.734094 28.5457 BFGS: 325 14:46:47 -972.882171 28.3839 BFGS: 326 14:46:47 -974.041366 28.1941 BFGS: 327 14:46:48 -975.182634 28.0541 BFGS: 328 14:46:48 -976.344380 27.8759 BFGS: 329 14:46:49 -977.487284 27.7570 BFGS: 330 14:46:50 -978.653035 27.6052 BFGS: 331 14:46:51 -979.815464 27.4926 BFGS: 332 14:46:51 -980.992030 27.3649 BFGS: 333 14:46:52 -982.153365 27.2614 BFGS: 334 14:46:53 -983.272720 27.1551 BFGS: 335 14:46:53 -984.361191 27.0614 BFGS: 336 14:46:54 -985.413972 26.9691 BFGS: 337 14:46:54 -986.437339 26.8808 BFGS: 338 14:46:55 -987.419170 26.7959 BFGS: 339 14:46:56 -988.359482 26.7231 BFGS: 340 14:46:57 -989.220295 26.6440 BFGS: 341 14:46:58 -990.020459 26.6275 BFGS: 342 14:46:58 -991.374891 26.6868 BFGS: 343 14:46:58 -992.492796 26.6034 BFGS: 344 14:46:59 -993.766319 26.4102 BFGS: 345 14:46:59 -995.127102 26.2217 BFGS: 346 14:47:00 -996.488063 26.0360 BFGS: 347 14:47:01 -997.891437 25.7900 BFGS: 348 14:47:01 -999.370633 26.0289 BFGS: 349 14:47:02 -1000.998442 27.1776 BFGS: 350 14:47:03 -1002.816705 28.6159 BFGS: 351 14:47:04 -1005.029280 30.3530 BFGS: 352 14:47:04 -1007.605538 32.1473 BFGS: 353 14:47:05 -1010.522783 34.3890 BFGS: 354 14:47:06 -1013.293426 35.4092 BFGS: 355 14:47:07 -1015.395985 37.7346 BFGS: 356 14:47:07 -1017.506710 39.9916 BFGS: 357 14:47:08 -1019.618410 42.0367 BFGS: 358 14:47:08 -1021.576567 43.6752 BFGS: 359 14:47:09 -1023.340025 44.7617 BFGS: 360 14:47:10 -1024.950494 45.5931 BFGS: 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24.6763 BFGS: 1052 14:58:02 -2449.555099 24.2227 BFGS: 1053 14:58:03 -2450.773274 23.6580 BFGS: 1054 14:58:04 -2451.962983 23.0440 BFGS: 1055 14:58:05 -2453.139323 22.3650 BFGS: 1056 14:58:06 -2454.307882 21.6664 BFGS: 1057 14:58:07 -2455.472511 20.9337 BFGS: 1058 14:58:08 -2456.634157 20.2232 BFGS: 1059 14:58:10 -2457.793223 19.4877 BFGS: 1060 14:58:11 -2458.949711 19.3071 BFGS: 1061 14:58:12 -2460.105789 19.6177 BFGS: 1062 14:58:12 -2461.259945 19.9369 BFGS: 1063 14:58:13 -2462.400128 20.2658 BFGS: 1064 14:58:14 -2463.522337 20.5946 BFGS: 1065 14:58:14 -2464.627440 20.9350 BFGS: 1066 14:58:15 -2465.718580 21.2694 BFGS: 1067 14:58:17 -2466.790082 21.6246 BFGS: 1068 14:58:17 -2467.847909 21.9647 BFGS: 1069 14:58:18 -2468.886605 22.3429 BFGS: 1070 14:58:20 -2469.914305 22.6968 BFGS: 1071 14:58:20 -2470.921458 23.1303 BFGS: 1072 14:58:22 -2471.922562 23.5225 BFGS: 1073 14:58:23 -2472.905482 24.0646 BFGS: 1074 14:58:24 -2473.901297 24.5498 BFGS: 1075 14:58:25 -2474.895472 25.3335 BFGS: 1076 14:58:26 -2475.980243 26.0579 BFGS: 1077 14:58:28 -2477.042948 27.2875 BFGS: 1078 14:58:29 -2478.134523 27.7474 BFGS: 1079 14:58:30 -2479.229323 28.2127 BFGS: 1080 14:58:32 -2480.531494 27.8714 BFGS: 1081 14:58:32 -2481.871423 27.3908 BFGS: 1082 14:58:34 -2483.233539 27.7656 BFGS: 1083 14:58:35 -2484.609553 28.9945 BFGS: 1084 14:58:36 -2485.989225 29.5758 BFGS: 1085 14:58:37 -2487.452588 29.6006 BFGS: 1086 14:58:38 -2488.947417 28.7903 BFGS: 1087 14:58:39 -2490.412434 27.1883 BFGS: 1088 14:58:40 -2492.022514 27.5254 BFGS: 1089 14:58:41 -2493.654751 30.1383 BFGS: 1090 14:58:43 -2495.021558 31.1963 BFGS: 1091 14:58:44 -2496.316024 31.7800 BFGS: 1092 14:58:45 -2497.584341 31.8312 BFGS: 1093 14:58:46 -2498.841533 31.7536 BFGS: 1094 14:58:47 -2500.086677 31.3792 BFGS: 1095 14:58:48 -2501.307088 30.9573 BFGS: 1096 14:58:50 -2502.494933 30.3048 BFGS: 1097 14:58:51 -2503.633722 29.6104 BFGS: 1098 14:58:52 -2504.714686 28.7002 BFGS: 1099 14:58:53 -2505.719114 27.7711 BFGS: 1100 14:58:55 -2506.654913 26.5913 BFGS: 1101 14:58:55 -2507.506422 25.4099 BFGS: 1102 14:58:57 -2508.300245 23.9036 BFGS: 1103 14:58:58 -2509.042576 22.4802 BFGS: 1104 14:58:59 -2509.837469 20.4544 BFGS: 1105 14:59:00 -2510.716552 19.3332 BFGS: 1106 14:59:02 -2511.694186 18.5294 BFGS: 1107 14:59:03 -2512.802041 20.5398 BFGS: 1108 14:59:03 -2513.472522 22.7290 BFGS: 1109 14:59:05 -2513.911539 24.0663 BFGS: 1110 14:59:05 -2514.496243 25.3945 BFGS: 1111 14:59:07 -2515.339388 25.2883 BFGS: 1112 14:59:08 -2516.023640 24.8180 BFGS: 1113 14:59:08 -2516.771384 22.9700 BFGS: 1114 14:59:09 -2517.557534 20.2099 BFGS: 1115 14:59:10 -2518.044855 17.9094 BFGS: 1116 14:59:11 -2518.562525 15.6882 BFGS: 1117 14:59:13 -2518.945400 15.1092 BFGS: 1118 14:59:13 -2519.317879 15.4055 BFGS: 1119 14:59:15 -2519.803499 15.9384 BFGS: 1120 14:59:16 -2520.442504 19.1033 BFGS: 1121 14:59:17 -2521.187326 21.0228 BFGS: 1122 14:59:18 -2521.695241 21.1532 BFGS: 1123 14:59:19 -2522.145526 20.2635 BFGS: 1124 14:59:20 -2522.540048 18.9775 BFGS: 1125 14:59:21 -2522.948325 17.4737 BFGS: 1126 14:59:22 -2523.354386 16.7727 BFGS: 1127 14:59:23 -2524.109104 16.5946 BFGS: 1128 14:59:24 -2524.923552 17.3574 BFGS: 1129 14:59:25 -2525.650841 18.0397 BFGS: 1130 14:59:26 -2526.373825 18.5920 BFGS: 1131 14:59:27 -2527.073240 19.5503 BFGS: 1132 14:59:28 -2527.759199 21.6975 BFGS: 1133 14:59:29 -2528.415627 23.1874 BFGS: 1134 14:59:30 -2529.075285 24.2342 BFGS: 1135 14:59:30 -2529.760596 24.7477 BFGS: 1136 14:59:32 -2530.515118 24.9502 BFGS: 1137 14:59:32 -2531.385879 24.7190 BFGS: 1138 14:59:33 -2532.465625 24.1096 BFGS: 1139 14:59:34 -2533.631062 24.1716 BFGS: 1140 14:59:35 -2534.866878 25.6459 BFGS: 1141 14:59:37 -2535.985298 26.2379 BFGS: 1142 14:59:37 -2537.110190 26.1419 BFGS: 1143 14:59:38 -2538.102852 25.6174 BFGS: 1144 14:59:40 -2539.083708 24.9166 BFGS: 1145 14:59:41 -2540.038962 24.9455 BFGS: 1146 14:59:42 -2541.089123 24.5889 BFGS: 1147 14:59:43 -2542.238253 24.3785 BFGS: 1148 14:59:44 -2543.512919 25.1801 BFGS: 1149 14:59:45 -2545.010720 25.8703 BFGS: 1150 14:59:46 -2546.854868 26.0623 BFGS: 1151 14:59:46 -2549.169933 25.8041 BFGS: 1152 14:59:48 -2551.576617 24.3983 BFGS: 1153 14:59:49 -2552.918879 25.6176 BFGS: 1154 14:59:50 -2553.627726 25.7471 BFGS: 1155 14:59:51 -2554.286416 25.7408 BFGS: 1156 14:59:52 -2554.708770 24.5159 BFGS: 1157 14:59:53 -2554.990192 23.5508 BFGS: 1158 14:59:54 -2555.189579 22.8799 BFGS: 1159 14:59:55 -2555.553548 22.7121 BFGS: 1160 14:59:57 -2555.926533 23.7096 BFGS: 1161 14:59:58 -2556.329490 24.5605 BFGS: 1162 14:59:59 -2556.934537 25.3937 BFGS: 1163 15:00:00 -2557.845224 25.4543 BFGS: 1164 15:00:01 -2559.263481 24.9634 BFGS: 1165 15:00:02 -2560.612590 24.2845 BFGS: 1166 15:00:03 -2561.942813 23.7352 BFGS: 1167 15:00:03 -2563.302583 23.4106 BFGS: 1168 15:00:05 -2564.674538 24.1590 BFGS: 1169 15:00:06 -2566.307082 24.9175 BFGS: 1170 15:00:07 -2568.192625 25.5672 BFGS: 1171 15:00:08 -2570.251774 26.2823 BFGS: 1172 15:00:09 -2572.223924 27.9455 BFGS: 1173 15:00:10 -2574.037434 29.6424 BFGS: 1174 15:00:11 -2575.595842 30.9322 BFGS: 1175 15:00:13 -2577.022090 31.5966 BFGS: 1176 15:00:15 -2578.400298 31.5448 BFGS: 1177 15:00:16 -2579.676065 30.6917 BFGS: 1178 15:00:17 -2580.820888 28.8562 BFGS: 1179 15:00:18 -2581.845817 25.4583 BFGS: 1180 15:00:19 -2582.706695 24.2360 BFGS: 1181 15:00:21 -2584.078972 25.7185 BFGS: 1182 15:00:22 -2585.377463 25.5940 BFGS: 1183 15:00:24 -2586.745814 24.5373 BFGS: 1184 15:00:25 -2588.033150 23.1944 BFGS: 1185 15:00:26 -2589.296373 21.5357 BFGS: 1186 15:00:27 -2590.414007 19.8312 BFGS: 1187 15:00:28 -2591.469181 20.4052 BFGS: 1188 15:00:30 -2592.310756 21.1102 BFGS: 1189 15:00:31 -2593.040796 21.5422 BFGS: 1190 15:00:32 -2593.477827 21.2259 BFGS: 1191 15:00:34 -2593.894183 20.0449 BFGS: 1192 15:00:35 -2594.493717 19.7725 BFGS: 1193 15:00:36 -2595.145076 19.7375 BFGS: 1194 15:00:37 -2595.648958 19.3381 BFGS: 1195 15:00:38 -2596.459159 18.8176 BFGS: 1196 15:00:39 -2597.183344 18.1642 BFGS: 1197 15:00:41 -2597.756125 17.8634 BFGS: 1198 15:00:41 -2598.295623 17.7581 BFGS: 1199 15:00:42 -2598.809562 17.9952 BFGS: 1200 15:00:44 -2599.264157 18.0509 BFGS: 1201 15:00:44 -2599.654078 18.0279 BFGS: 1202 15:00:46 -2600.047385 17.5682 BFGS: 1203 15:00:47 -2600.403019 16.9380 BFGS: 1204 15:00:48 -2600.875092 15.7120 BFGS: 1205 15:00:49 -2601.487053 14.3148 BFGS: 1206 15:00:50 -2602.514526 11.8290 BFGS: 1207 15:00:52 -2603.523558 10.8035 BFGS: 1208 15:00:53 -2604.425016 9.5385 BFGS: 1209 15:00:53 -2605.347872 9.3643 BFGS: 1210 15:00:55 -2606.123138 10.7215 BFGS: 1211 15:00:55 -2606.684247 12.3309 BFGS: 1212 15:00:57 -2607.049243 13.5932 BFGS: 1213 15:00:58 -2607.414020 14.1988 BFGS: 1214 15:00:59 -2607.637031 14.8495 BFGS: 1215 15:01:00 -2607.864350 15.5460 BFGS: 1216 15:01:01 -2608.178896 15.1406 BFGS: 1217 15:01:03 -2608.742869 14.7946 BFGS: 1218 15:01:03 -2609.737192 12.4383 BFGS: 1219 15:01:05 -2610.955750 10.9844 BFGS: 1220 15:01:06 -2612.957193 9.2399 BFGS: 1221 15:01:07 -2613.943219 9.2059 BFGS: 1222 15:01:08 -2614.375298 10.9567 BFGS: 1223 15:01:08 -2614.698888 9.1062 BFGS: 1224 15:01:10 -2614.783370 8.2687 BFGS: 1225 15:01:11 -2614.834512 8.1993 BFGS: 1226 15:01:11 -2614.873376 8.2158 BFGS: 1227 15:01:12 -2614.903346 8.0298 BFGS: 1228 15:01:13 -2614.929658 8.0423 BFGS: 1229 15:01:14 -2614.953554 7.9083 BFGS: 1230 15:01:15 -2614.975644 8.0892 BFGS: 1231 15:01:16 -2614.997701 8.3659 BFGS: 1232 15:01:17 -2615.025146 8.4708 BFGS: 1233 15:01:18 -2615.066463 8.3763 BFGS: 1234 15:01:19 -2615.134730 8.0731 BFGS: 1235 15:01:20 -2615.246297 7.6420 BFGS: 1236 15:01:21 -2615.430130 7.3651 BFGS: 1237 15:01:22 -2615.713636 7.6248 BFGS: 1238 15:01:22 -2616.092829 8.2348 BFGS: 1239 15:01:23 -2616.407178 8.2882 BFGS: 1240 15:01:24 -2616.530363 8.0097 BFGS: 1241 15:01:26 -2616.554602 7.8524 BFGS: 1242 15:01:27 -2616.562086 7.7626 BFGS: 1243 15:01:28 -2616.569324 7.6889 BFGS: 1244 15:01:29 -2616.579456 7.6304 BFGS: 1245 15:01:30 -2616.601541 7.5869 BFGS: 1246 15:01:32 -2616.643944 7.6381 BFGS: 1247 15:01:33 -2616.740392 8.0320 BFGS: 1248 15:01:35 -2616.913709 8.9682 BFGS: 1249 15:01:36 -2617.217061 10.4358 BFGS: 1250 15:01:36 -2617.541668 10.5606 BFGS: 1251 15:01:37 -2617.753963 8.4102 BFGS: 1252 15:01:38 -2617.811008 8.3823 BFGS: 1253 15:01:39 -2617.825777 8.2831 BFGS: 1254 15:01:41 -2617.837684 8.2212 BFGS: 1255 15:01:43 -2617.857335 8.1598 BFGS: 1256 15:01:44 -2617.896598 8.1543 BFGS: 1257 15:01:45 -2617.996119 8.2609 BFGS: 1258 15:01:46 -2618.232560 8.6352 BFGS: 1259 15:01:47 -2618.627661 9.2336 BFGS: 1260 15:01:48 -2619.065929 9.7635 BFGS: 1261 15:01:49 -2619.513265 10.1145 BFGS: 1262 15:01:49 -2619.943366 10.3942 BFGS: 1263 15:01:51 -2620.352247 11.1110 BFGS: 1264 15:01:52 -2620.793143 11.3492 BFGS: 1265 15:01:53 -2621.598944 12.9218 BFGS: 1266 15:01:55 -2623.305138 17.9467 BFGS: 1267 15:01:55 -2625.074026 20.9028 BFGS: 1268 15:01:56 -2626.321596 20.4837 BFGS: 1269 15:01:58 -2627.000070 18.8783 BFGS: 1270 15:01:59 -2627.343886 18.2845 BFGS: 1271 15:02:01 -2627.541244 19.5157 BFGS: 1272 15:02:02 -2627.635520 19.0673 BFGS: 1273 15:02:03 -2627.759136 18.4813 BFGS: 1274 15:02:04 -2627.869481 18.5639 BFGS: 1275 15:02:05 -2628.080347 19.0573 BFGS: 1276 15:02:06 -2628.353653 20.1117 BFGS: 1277 15:02:07 -2628.749221 20.9638 BFGS: 1278 15:02:09 -2629.247134 22.2767 BFGS: 1279 15:02:10 -2629.912468 20.7919 BFGS: 1280 15:02:11 -2630.929184 19.3707 BFGS: 1281 15:02:12 -2632.911302 15.6238 BFGS: 1282 15:02:13 -2635.192740 10.9875 BFGS: 1283 15:02:14 -2636.627524 10.5188 BFGS: 1284 15:02:14 -2637.552130 10.2514 BFGS: 1285 15:02:15 -2637.845815 11.9358 BFGS: 1286 15:02:16 -2637.952704 10.8420 BFGS: 1287 15:02:18 -2638.004041 11.0274 BFGS: 1288 15:02:19 -2638.036513 11.0848 BFGS: 1289 15:02:20 -2638.054804 11.6675 BFGS: 1290 15:02:22 -2638.082659 11.9296 BFGS: 1291 15:02:23 -2638.117797 12.0809 BFGS: 1292 15:02:24 -2638.180906 11.9472 BFGS: 1293 15:02:25 -2638.293120 11.3763 BFGS: 1294 15:02:26 -2638.504560 10.3005 BFGS: 1295 15:02:28 -2638.836319 8.2877 BFGS: 1296 15:02:28 -2639.221302 6.2667 BFGS: 1297 15:02:31 -2639.464613 4.2903 BFGS: 1298 15:02:32 -2639.520539 4.4610 BFGS: 1299 15:02:33 -2639.529284 4.6459 BFGS: 1300 15:02:35 -2639.531207 4.8474 BFGS: 1301 15:02:36 -2639.532342 4.8319 BFGS: 1302 15:02:38 -2639.533536 4.7713 BFGS: 1303 15:02:39 -2639.534915 4.6614 BFGS: 1304 15:02:40 -2639.538183 4.5543 BFGS: 1305 15:02:40 -2639.546230 4.2668 BFGS: 1306 15:02:41 -2639.565656 4.0051 BFGS: 1307 15:02:42 -2639.611293 3.3339 BFGS: 1308 15:02:43 -2639.705959 3.1143 BFGS: 1309 15:02:44 -2639.853235 3.0581 BFGS: 1310 15:02:45 -2639.981391 3.2366 BFGS: 1311 15:02:46 -2640.031605 3.4847 BFGS: 1312 15:02:47 -2640.038132 3.5676 BFGS: 1313 15:02:47 -2640.038633 3.5656 BFGS: 1314 15:02:48 -2640.038791 3.5637 BFGS: 1315 15:02:49 -2640.038915 3.5645 BFGS: 1316 15:02:51 -2640.038947 3.5657 BFGS: 1317 15:02:52 -2640.039120 3.5713 BFGS: 1318 15:02:53 -2640.039376 3.5731 BFGS: 1319 15:02:54 -2640.046457 3.5062 BFGS: 1320 15:02:55 -2640.070372 3.3317 BFGS: 1321 15:02:56 -2640.146471 2.7772 BFGS: 1322 15:02:57 -2640.254389 2.8923 BFGS: 1323 15:02:58 -2640.376040 2.9521 BFGS: 1324 15:02:58 -2640.432457 1.3776 BFGS: 1325 15:02:59 -2640.442423 0.2166 BFGS: 1326 15:03:00 -2640.442935 0.1974 BFGS: 1327 15:03:00 -2640.442948 0.1953 BFGS: 1328 15:03:01 -2640.442950 0.1923 BFGS: 1329 15:03:02 -2640.442951 0.1909 BFGS: 1330 15:03:03 -2640.442952 0.1898 BFGS: 1331 15:03:04 -2640.442952 0.1895 BFGS: 1332 15:03:05 -2640.442952 0.1894 BFGS: 1333 15:03:06 -2640.442952 0.1895 BFGS: 1334 15:03:08 -2640.442952 0.1896 BFGS: 1335 15:03:09 -2640.442952 0.1900 BFGS: 1336 15:03:10 -2640.442953 0.1907 BFGS: 1337 15:03:12 -2640.442954 0.1918 BFGS: 1338 15:03:12 -2640.442958 0.1935 BFGS: 1339 15:03:14 -2640.442968 0.1961 BFGS: 1340 15:03:15 -2640.442993 0.1996 BFGS: 1341 15:03:16 -2640.443057 0.2037 BFGS: 1342 15:03:17 -2640.443218 0.2056 BFGS: 1343 15:03:18 -2640.443590 0.1975 BFGS: 1344 15:03:19 -2640.444302 0.1778 BFGS: 1345 15:03:20 -2640.445231 0.1286 BFGS: 1346 15:03:21 -2640.445835 0.0527 BFGS: 1347 15:03:22 -2640.445975 0.0108 BFGS: 1348 15:03:23 -2640.445987 0.0015 BFGS: 1349 15:03:24 -2640.445987 0.0004 BFGS: 1350 15:03:25 -2640.445987 0.0001 BFGS: 1351 15:03:25 -2640.445987 0.0000 BFGS: 1352 15:03:26 -2640.445987 0.0000 BFGS: 1353 15:03:26 -2640.445987 0.0000 BFGS: 1354 15:03:27 -2640.445987 0.0000 BFGS: 1355 15:03:28 -2640.445987 0.0000 BFGS: 1356 15:03:30 -2640.445987 0.0000 BFGS: 1357 15:03:31 -2640.445987 0.0000 BFGS: 1358 15:03:32 -2640.445987 0.0000 BFGS: 1359 15:03:33 -2640.445987 0.0000 BFGS: 1360 15:03:35 -2640.445987 0.0000 Minimization converged after 1360 steps. Maximum force component: 9.54402756066404e-09 eV/Angstrom Maximum stress component: 7.231455166603302e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.96824879 0.29360434 0.61551927] [0.03175121 0.79360434 0.88448073] [0.03175121 0.70639566 0.38448073] [0.96824879 0.20639566 0.11551927] [0.77511279 0.46281141 0.98385187] [0.22488721 0.96281141 0.51614813] [0.22488721 0.53718859 0.01614813] [0.77511279 0.03718859 0.48385187] [0.67826125 0.64924531 0.89787174] [0.32173875 0.14924531 0.60212826] [0.32173875 0.35075469 0.10212826] [0.67826125 0.85075469 0.39787174] [0.34559748 0.34334515 0.1845533 ] [0.65440252 0.84334515 0.3154467 ] [0.65440252 0.65665485 0.8154467 ] [0.34559748 0.15665485 0.6845533 ] [0.47021824 0.25342084 0.21775549] [0.52978176 0.75342084 0.28224451] [0.52978176 0.74657916 0.78224451] [0.47021824 0.24657916 0.71775549] [0.38603165 0.48733477 0.13153723] [0.61396835 0.98733477 0.36846277] [0.61396835 0.51266523 0.86846277] [0.38603165 0.01266523 0.63153723] [0.22321437 0.29607294 0.73643613] [0.77678563 0.79607294 0.76356387] [0.77678563 0.70392706 0.26356387] [0.22321437 0.20392706 0.23643613] [0.77869282 0.02872751 0.90952293] [0.22130718 0.52872751 0.59047707] [0.22130718 0.97127249 0.09047707] [0.77869282 0.47127249 0.40952293] [0.60807279 0.24068045 0.87171041] [0.39192721 0.74068045 0.62828959] [0.39192721 0.75931955 0.12828959] [0.60807279 0.25931955 0.37171041] [0.53563575 0.38080555 0.57519451] [0.46436425 0.88080555 0.92480549] [0.46436425 0.61919445 0.42480549] [0.53563575 0.11919445 0.07519451] [0.58674489 0.51047386 0.21344917] [0.41325511 0.01047386 0.28655083] [0.41325511 0.48952614 0.78655083] [0.58674489 0.98952614 0.71344917] [0.11581378 0.1669361 0.88187852] [0.88418622 0.6669361 0.61812148] [0.88418622 0.8330639 0.11812148] [0.11581378 0.3330639 0.38187852] [0.9965603 0.50983497 0.75771841] [0.0034397 0.00983497 0.74228159] [0.0034397 0.49016503 0.24228159] [0.9965603 0.99016503 0.25771841]] cellpar = Cell([[2.572306001585376, 1.960317379655236e-17, 0.9964121119126146], [-5.881363981312375e-18, 3.7161814311681756, 1.045979856751358e-16], [1.5641870471468935, 1.0436686172124011e-16, 6.725459393807363]]) forces = [[ 6.62347091e-09 -1.78545031e-09 1.48620850e-09] [-6.62347091e-09 -1.78545031e-09 -1.48620850e-09] [-6.62347091e-09 1.78545031e-09 -1.48620850e-09] [ 6.62347091e-09 1.78545031e-09 1.48620850e-09] [-9.54402756e-09 -7.00862854e-09 3.97485968e-09] [ 9.54402756e-09 -7.00862854e-09 -3.97485968e-09] [ 9.54402756e-09 7.00862854e-09 -3.97485968e-09] [-9.54402756e-09 7.00862854e-09 3.97485968e-09] [ 6.80845513e-10 3.11038492e-09 -1.96910144e-09] [-6.80845513e-10 3.11038492e-09 1.96910144e-09] [-6.80845513e-10 -3.11038492e-09 1.96910144e-09] [ 6.80845513e-10 -3.11038492e-09 -1.96910144e-09] [ 3.63262108e-09 7.07578262e-09 6.52463575e-10] [-3.63262108e-09 7.07578262e-09 -6.52463575e-10] [-3.63262108e-09 -7.07578262e-09 -6.52463575e-10] [ 3.63262108e-09 -7.07578262e-09 6.52463575e-10] [ 3.21006419e-09 5.67461176e-09 -2.76590905e-09] [-3.21006419e-09 5.67461176e-09 2.76590905e-09] [-3.21006419e-09 -5.67461176e-09 2.76590905e-09] [ 3.21006419e-09 -5.67461176e-09 -2.76590905e-09] [ 1.78396899e-09 -1.88385337e-09 -1.25326597e-09] [-1.78396899e-09 -1.88385337e-09 1.25326597e-09] [-1.78396899e-09 1.88385337e-09 1.25326597e-09] [ 1.78396899e-09 1.88385337e-09 -1.25326597e-09] [-4.01290474e-09 1.98612330e-09 1.98624447e-09] [ 4.01290474e-09 1.98612330e-09 -1.98624447e-09] [ 4.01290474e-09 -1.98612330e-09 -1.98624447e-09] [-4.01290474e-09 -1.98612330e-09 1.98624447e-09] [ 2.50824442e-09 -4.99579713e-10 -2.31806268e-09] [-2.50824442e-09 -4.99579713e-10 2.31806268e-09] [-2.50824442e-09 4.99579713e-10 2.31806268e-09] [ 2.50824442e-09 4.99579713e-10 -2.31806268e-09] [ 3.63563800e-09 7.47458233e-09 3.32768997e-09] [-3.63563800e-09 7.47458233e-09 -3.32768997e-09] [-3.63563800e-09 -7.47458233e-09 -3.32768997e-09] [ 3.63563800e-09 -7.47458233e-09 3.32768997e-09] [ 1.76060390e-10 -3.98558570e-10 3.00247208e-09] [-1.76060390e-10 -3.98558570e-10 -3.00247208e-09] [-1.76060390e-10 3.98558570e-10 -3.00247208e-09] [ 1.76060390e-10 3.98558570e-10 3.00247208e-09] [-2.30596659e-09 -9.51130342e-11 -7.26283131e-09] [ 2.30596659e-09 -9.51130342e-11 7.26283131e-09] [ 2.30596659e-09 9.51130342e-11 7.26283131e-09] [-2.30596659e-09 9.51130342e-11 -7.26283131e-09] [-2.59908877e-09 5.64077960e-09 2.30504020e-09] [ 2.59908877e-09 5.64077960e-09 -2.30504020e-09] [ 2.59908877e-09 -5.64077960e-09 -2.30504020e-09] [-2.59908877e-09 -5.64077960e-09 2.30504020e-09] [ 4.88034662e-09 7.27596818e-10 -4.83451539e-09] [-4.88034662e-09 7.27596818e-10 4.83451539e-09] [-4.88034662e-09 -7.27596818e-10 4.83451539e-09] [ 4.88034662e-09 -7.27596818e-10 -4.83451539e-09]] stress = [-6.18964574e-10 -7.23145517e-10 8.56590969e-12 -2.38618179e-29 1.54475989e-10 1.40425655e-27] energy per atom = -50.77780744088615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0