element(s): ['B'] AFLOW prototype label: A_hR105_166_ac9h4i Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.91326', '2.1759805', '0.11520651', '0.49724858', '0.33645544', '0.40033609', '0.65871094', '0.50455492', '0.83541561', '0.39590867', '0.0096481682', '0.30113946', '0.81327725', '0.30083598', '0.99410799', '0.11558692', '0.9317672', '0.010731062', '0.27881581', '0.1184765', '0.28643653', '0.49610914', '0.150688', '0.32577354', '0.6048749', '0.94904375', '0.33403159', '0.29981658', '0.81592125', '0.12440485', '0.40404333', '0.9196975', '0.13644822'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.11520651] [0.05359771 0.94640229 0.44365087] [0.91387505 0.08612495 0.48646104] [0.8897131 0.1102869 0.61484182] [0.1287535 0.8712465 0.26715517] [0.8292874 0.1707126 0.47185206] [0.76890933 0.23109067 0.53192665] [0.72793991 0.27206009 0.38764701] [0.91063842 0.08936158 0.10009264] [0.94401332 0.05598668 0.17446318] [0.00158331 0.17350223 0.32419023] [0.70471484 0.680273 0.62931675] [0.71102396 0.59745964 0.41338089] [0.64971854 0.56703218 0.48672968]] spacegroup = 166 cell = [[10.9133, 0, 0], [-5.45665, 9.4511950391207, 0], [0, 0, 23.747]] ========================================= Step Time Energy fmax BFGS: 0 02:27:30 -298.136038 31.4714 BFGS: 1 02:27:32 -371.470141 17.0036 BFGS: 2 02:27:35 -411.466959 16.2688 BFGS: 3 02:27:38 -432.879130 15.9456 BFGS: 4 02:27:40 -450.228153 15.3411 BFGS: 5 02:27:44 -466.475220 14.7585 BFGS: 6 02:27:47 -481.576384 14.8826 BFGS: 7 02:27:50 -493.914475 14.9970 BFGS: 8 02:27:53 -508.838436 15.6633 BFGS: 9 02:27:55 -519.044099 17.0090 BFGS: 10 02:27:59 -528.202952 19.1398 BFGS: 11 02:28:02 -536.652287 21.2228 BFGS: 12 02:28:06 -544.833848 22.8945 BFGS: 13 02:28:08 -552.247722 24.0581 BFGS: 14 02:28:11 -559.481176 25.0837 BFGS: 15 02:28:14 -567.006779 26.1397 BFGS: 16 02:28:18 -575.933737 27.5413 BFGS: 17 02:28:21 -585.345662 28.7504 BFGS: 18 02:28:25 -594.325308 29.4075 BFGS: 19 02:28:29 -602.772805 29.4578 BFGS: 20 02:28:32 -609.733287 29.1586 BFGS: 21 02:28:36 -617.388092 28.1767 BFGS: 22 02:28:38 -623.467214 27.4452 BFGS: 23 02:28:40 -629.289955 26.4999 BFGS: 24 02:28:44 -634.116613 25.9872 BFGS: 25 02:28:46 -638.718356 25.3380 BFGS: 26 02:28:48 -642.885463 25.0001 BFGS: 27 02:28:51 -646.719980 24.6931 BFGS: 28 02:28:54 -650.413549 24.4686 BFGS: 29 02:28:56 -653.980651 24.2161 BFGS: 30 02:28:58 -657.356489 24.1282 BFGS: 31 02:29:01 -660.815719 23.9488 BFGS: 32 02:29:03 -664.155632 23.9187 BFGS: 33 02:29:06 -667.540440 23.8494 BFGS: 34 02:29:08 -670.994700 23.6576 BFGS: 35 02:29:12 -674.202738 23.4923 BFGS: 36 02:29:14 -677.476044 23.1354 BFGS: 37 02:29:18 -680.487610 22.8809 BFGS: 38 02:29:21 -683.472027 22.5543 BFGS: 39 02:29:23 -686.323978 22.2554 BFGS: 40 02:29:26 -689.090884 21.9759 BFGS: 41 02:29:29 -691.792960 21.6786 BFGS: 42 02:29:31 -694.409805 21.4134 BFGS: 43 02:29:33 -696.975198 21.1439 BFGS: 44 02:29:35 -699.490391 20.8891 BFGS: 45 02:29:37 -701.973247 20.6432 BFGS: 46 02:29:38 -704.447735 20.3931 BFGS: 47 02:29:42 -706.918803 20.1576 BFGS: 48 02:29:44 -709.413158 19.9289 BFGS: 49 02:29:47 -711.941929 19.7083 BFGS: 50 02:29:50 -714.560912 19.4929 BFGS: 51 02:29:52 -717.334896 19.2670 BFGS: 52 02:29:54 -720.388441 18.9335 BFGS: 53 02:29:56 -723.087444 18.6885 BFGS: 54 02:29:59 -725.840197 18.4941 BFGS: 55 02:30:02 -728.802907 18.3926 BFGS: 56 02:30:04 -731.115518 18.0098 BFGS: 57 02:30:06 -733.546855 17.6847 BFGS: 58 02:30:08 -736.024413 17.3855 BFGS: 59 02:30:10 -738.477506 17.1004 BFGS: 60 02:30:12 -740.992191 16.8460 BFGS: 61 02:30:15 -743.551932 16.5928 BFGS: 62 02:30:17 -746.090821 16.3312 BFGS: 63 02:30:19 -748.600661 16.0231 BFGS: 64 02:30:21 -751.130556 15.6283 BFGS: 65 02:30:23 -753.625983 15.2941 BFGS: 66 02:30:26 -756.060684 14.9928 BFGS: 67 02:30:28 -758.450337 14.7101 BFGS: 68 02:30:31 -760.818370 14.5210 BFGS: 69 02:30:33 -763.179724 14.3731 BFGS: 70 02:30:35 -765.661788 14.1905 BFGS: 71 02:30:38 -768.442618 14.0414 BFGS: 72 02:30:40 -771.527276 13.8952 BFGS: 73 02:30:41 -774.779487 13.7733 BFGS: 74 02:30:43 -777.674452 13.6828 BFGS: 75 02:30:47 -780.302430 13.6459 BFGS: 76 02:30:49 -782.793017 13.5980 BFGS: 77 02:30:51 -785.159363 13.5563 BFGS: 78 02:30:53 -787.448866 13.5182 BFGS: 79 02:30:55 -789.685716 13.4812 BFGS: 80 02:30:57 -791.874881 13.4444 BFGS: 81 02:30:59 -794.020833 13.4089 BFGS: 82 02:31:01 -796.123198 13.3739 BFGS: 83 02:31:03 -798.181139 13.3400 BFGS: 84 02:31:05 -800.192421 13.3072 BFGS: 85 02:31:07 -802.154630 13.2761 BFGS: 86 02:31:09 -804.066200 13.2459 BFGS: 87 02:31:12 -805.907841 13.2216 BFGS: 88 02:31:14 -807.761909 13.1966 BFGS: 89 02:31:16 -809.770475 13.1772 BFGS: 90 02:31:17 -812.208826 13.1581 BFGS: 91 02:31:19 -815.078579 13.1234 BFGS: 92 02:31:21 -818.249971 13.0933 BFGS: 93 02:31:25 -821.375382 13.0696 BFGS: 94 02:31:27 -824.405212 13.0733 BFGS: 95 02:31:30 -827.668716 13.0772 BFGS: 96 02:31:33 -830.698184 13.0606 BFGS: 97 02:31:34 -834.117221 13.0121 BFGS: 98 02:31:35 -837.892653 13.0685 BFGS: 99 02:31:37 -841.970179 13.1581 BFGS: 100 02:31:39 -845.620101 13.2551 BFGS: 101 02:31:41 -849.415204 13.2601 BFGS: 102 02:31:43 -852.994943 13.2696 BFGS: 103 02:31:45 -856.565607 13.2915 BFGS: 104 02:31:47 -860.256587 13.3680 BFGS: 105 02:31:48 -863.302182 13.3907 BFGS: 106 02:31:51 -866.259376 13.4108 BFGS: 107 02:31:53 -869.027974 13.4170 BFGS: 108 02:31:54 -871.452278 13.4002 BFGS: 109 02:31:56 -873.531772 13.3704 BFGS: 110 02:31:57 -875.425324 13.3338 BFGS: 111 02:31:59 -877.211021 13.2953 BFGS: 112 02:32:00 -878.927478 13.2570 BFGS: 113 02:32:02 -880.614822 13.2215 BFGS: 114 02:32:04 -882.416138 13.1935 BFGS: 115 02:32:06 -884.677292 13.1693 BFGS: 116 02:32:08 -887.012937 13.1346 BFGS: 117 02:32:10 -889.786297 13.1072 BFGS: 118 02:32:13 -892.348056 13.0650 BFGS: 119 02:32:16 -894.875986 13.0213 BFGS: 120 02:32:18 -897.397603 12.9769 BFGS: 121 02:32:20 -899.899391 12.9327 BFGS: 122 02:32:22 -902.387421 12.8893 BFGS: 123 02:32:24 -904.879974 12.8469 BFGS: 124 02:32:26 -907.404587 12.8051 BFGS: 125 02:32:28 -910.003201 12.7633 BFGS: 126 02:32:29 -912.742933 12.7195 BFGS: 127 02:32:32 -915.775073 12.6996 BFGS: 128 02:32:34 -919.197958 12.6100 BFGS: 129 02:32:36 -922.548328 12.5391 BFGS: 130 02:32:38 -925.604586 12.4870 BFGS: 131 02:32:40 -928.714679 12.4139 BFGS: 132 02:32:41 -931.459366 12.3688 BFGS: 133 02:32:43 -934.248159 12.3073 BFGS: 134 02:32:45 -936.777636 12.2603 BFGS: 135 02:32:46 -939.284844 12.2127 BFGS: 136 02:32:48 -941.670445 12.1741 BFGS: 137 02:32:51 -943.989943 12.1358 BFGS: 138 02:32:53 -946.203626 12.0981 BFGS: 139 02:32:55 -948.421937 12.0629 BFGS: 140 02:32:58 -950.600231 12.0389 BFGS: 141 02:32:59 -952.756426 12.0149 BFGS: 142 02:33:01 -954.894735 11.9962 BFGS: 143 02:33:03 -957.025946 11.9828 BFGS: 144 02:33:04 -959.160654 11.9772 BFGS: 145 02:33:07 -961.315014 11.9825 BFGS: 146 02:33:09 -963.368074 11.9723 BFGS: 147 02:33:11 -965.418300 11.9540 BFGS: 148 02:33:13 -967.437514 11.9522 BFGS: 149 02:33:15 -969.461297 11.9604 BFGS: 150 02:33:17 -971.482444 11.9769 BFGS: 151 02:33:19 -973.525654 12.0130 BFGS: 152 02:33:21 -975.599802 12.0771 BFGS: 153 02:33:22 -977.804147 12.1730 BFGS: 154 02:33:24 -980.220982 12.1880 BFGS: 155 02:33:27 -982.585115 12.1795 BFGS: 156 02:33:30 -984.997254 12.1713 BFGS: 157 02:33:32 -987.384726 12.1568 BFGS: 158 02:33:34 -989.767346 12.1419 BFGS: 159 02:33:35 -992.147981 12.1312 BFGS: 160 02:33:37 -994.528021 12.1200 BFGS: 161 02:33:38 -996.889382 12.1084 BFGS: 162 02:33:40 -999.258267 12.0918 BFGS: 163 02:33:42 -1001.611868 12.0719 BFGS: 164 02:33:44 -1003.951771 12.0479 BFGS: 165 02:33:45 -1006.262910 12.0187 BFGS: 166 02:33:47 -1008.553424 11.9857 BFGS: 167 02:33:48 -1010.829797 11.9480 BFGS: 168 02:33:49 -1013.092079 11.9025 BFGS: 169 02:33:51 -1015.338073 11.8563 BFGS: 170 02:33:53 -1017.569058 11.8079 BFGS: 171 02:33:55 -1019.782152 11.7572 BFGS: 172 02:33:57 -1021.974738 11.7038 BFGS: 173 02:33:58 -1024.164559 11.6497 BFGS: 174 02:34:00 -1026.307849 11.5918 BFGS: 175 02:34:02 -1028.427049 11.5384 BFGS: 176 02:34:03 -1030.557995 11.5118 BFGS: 177 02:34:05 -1032.662462 11.4829 BFGS: 178 02:34:06 -1034.735541 11.4589 BFGS: 179 02:34:08 -1036.751898 11.4340 BFGS: 180 02:34:10 -1038.702931 11.4118 BFGS: 181 02:34:12 -1040.638157 11.3946 BFGS: 182 02:34:14 -1042.541310 11.3809 BFGS: 183 02:34:15 -1044.415862 11.3720 BFGS: 184 02:34:16 -1046.276382 11.3674 BFGS: 185 02:34:18 -1048.131600 11.3674 BFGS: 186 02:34:19 -1049.947192 11.3654 BFGS: 187 02:34:21 -1051.783321 11.3750 BFGS: 188 02:34:22 -1053.756848 11.3971 BFGS: 189 02:34:24 -1056.046481 11.4411 BFGS: 190 02:34:26 -1059.021945 11.5300 BFGS: 191 02:34:27 -1062.836822 11.6729 BFGS: 192 02:34:29 -1066.962651 11.8248 BFGS: 193 02:34:32 -1070.896300 11.9438 BFGS: 194 02:34:33 -1074.163932 11.9926 BFGS: 195 02:34:35 -1077.078276 12.0100 BFGS: 196 02:34:37 -1079.794146 12.0137 BFGS: 197 02:34:39 -1082.397412 12.0095 BFGS: 198 02:34:41 -1084.925188 12.0023 BFGS: 199 02:34:44 -1087.398228 11.9926 BFGS: 200 02:34:46 -1089.831904 11.9814 BFGS: 201 02:34:48 -1092.234462 11.9691 BFGS: 202 02:34:50 -1094.611888 11.9557 BFGS: 203 02:34:53 -1096.968189 11.9414 BFGS: 204 02:34:54 -1099.331032 11.9280 BFGS: 205 02:34:56 -1101.641418 11.9122 BFGS: 206 02:34:58 -1103.941676 11.8947 BFGS: 207 02:35:00 -1106.222580 11.8764 BFGS: 208 02:35:03 -1108.486159 11.8577 BFGS: 209 02:35:06 -1110.728163 11.8368 BFGS: 210 02:35:08 -1112.928968 11.8139 BFGS: 211 02:35:12 -1115.077073 11.7895 BFGS: 212 02:35:14 -1117.166822 11.7628 BFGS: 213 02:35:16 -1119.189922 11.7339 BFGS: 214 02:35:18 -1121.144100 11.7025 BFGS: 215 02:35:20 -1123.028953 11.6690 BFGS: 216 02:35:22 -1124.852699 11.6336 BFGS: 217 02:35:24 -1126.627046 11.5972 BFGS: 218 02:35:26 -1128.333903 11.5534 BFGS: 219 02:35:28 -1130.071061 11.5164 BFGS: 220 02:35:30 -1131.797410 11.4800 BFGS: 221 02:35:31 -1133.531243 11.4444 BFGS: 222 02:35:34 -1135.281663 11.4100 BFGS: 223 02:35:35 -1137.057029 11.3770 BFGS: 224 02:35:37 -1138.864135 11.3459 BFGS: 225 02:35:38 -1140.708780 11.3168 BFGS: 226 02:35:39 -1142.595866 11.2899 BFGS: 227 02:35:42 -1144.528538 11.2654 BFGS: 228 02:35:43 -1146.507606 11.2434 BFGS: 229 02:35:44 -1148.530501 11.2238 BFGS: 230 02:35:45 -1150.575488 11.2065 BFGS: 231 02:35:47 -1152.634052 11.1913 BFGS: 232 02:35:49 -1154.701494 11.1777 BFGS: 233 02:35:51 -1156.773349 11.1653 BFGS: 234 02:35:52 -1158.845844 11.1537 BFGS: 235 02:35:54 -1160.915920 11.1427 BFGS: 236 02:35:56 -1162.981227 11.1319 BFGS: 237 02:35:58 -1165.039946 11.1213 BFGS: 238 02:36:00 -1167.090647 11.1107 BFGS: 239 02:36:03 -1169.132106 11.1000 BFGS: 240 02:36:04 -1171.163162 11.0891 BFGS: 241 02:36:06 -1173.174959 11.0781 BFGS: 242 02:36:08 -1175.159995 11.0668 BFGS: 243 02:36:10 -1177.114797 11.0552 BFGS: 244 02:36:12 -1179.034391 11.0432 BFGS: 245 02:36:15 -1180.911242 11.0307 BFGS: 246 02:36:17 -1182.733430 11.0174 BFGS: 247 02:36:20 -1184.481833 11.0028 BFGS: 248 02:36:22 -1186.128541 10.9866 BFGS: 249 02:36:24 -1187.654175 10.9687 BFGS: 250 02:36:26 -1189.113175 10.9517 BFGS: 251 02:36:28 -1190.531969 10.9353 BFGS: 252 02:36:31 -1191.915731 10.9193 BFGS: 253 02:36:33 -1193.285276 10.9033 BFGS: 254 02:36:35 -1194.665330 10.8879 BFGS: 255 02:36:37 -1196.066175 10.8727 BFGS: 256 02:36:38 -1197.491269 10.8577 BFGS: 257 02:36:40 -1198.953738 10.8431 BFGS: 258 02:36:42 -1200.460962 10.8287 BFGS: 259 02:36:43 -1202.009692 10.8144 BFGS: 260 02:36:45 -1203.591359 10.7999 BFGS: 261 02:36:47 -1205.196944 10.7849 BFGS: 262 02:36:49 -1206.819706 10.7693 BFGS: 263 02:36:51 -1208.455337 10.7530 BFGS: 264 02:36:54 -1210.101187 10.7361 BFGS: 265 02:36:56 -1211.755441 10.7187 BFGS: 266 02:36:58 -1213.416545 10.7009 BFGS: 267 02:37:00 -1215.083073 10.6827 BFGS: 268 02:37:01 -1216.753658 10.6643 BFGS: 269 02:37:03 -1218.427139 10.6458 BFGS: 270 02:37:06 -1220.102516 10.6272 BFGS: 271 02:37:07 -1221.780571 10.6087 BFGS: 272 02:37:09 -1223.489261 10.5921 BFGS: 273 02:37:11 -1225.151982 10.5743 BFGS: 274 02:37:13 -1226.834257 10.5571 BFGS: 275 02:37:14 -1228.529797 10.5405 BFGS: 276 02:37:17 -1230.248068 10.5254 BFGS: 277 02:37:19 -1231.995584 10.5115 BFGS: 278 02:37:21 -1234.084807 10.5152 BFGS: 279 02:37:23 -1236.368027 10.5138 BFGS: 280 02:37:26 -1238.860696 10.5450 BFGS: 281 02:37:27 -1241.278185 10.5779 BFGS: 282 02:37:31 -1243.670351 10.5866 BFGS: 283 02:37:33 -1246.020842 10.5896 BFGS: 284 02:37:35 -1248.346709 10.5912 BFGS: 285 02:37:38 -1250.649405 10.6015 BFGS: 286 02:37:40 -1252.896720 10.5833 BFGS: 287 02:37:42 -1255.148002 10.5773 BFGS: 288 02:37:43 -1257.367968 10.5692 BFGS: 289 02:37:44 -1259.566693 10.5600 BFGS: 290 02:37:46 -1261.749173 10.5495 BFGS: 291 02:37:47 -1263.921367 10.5382 BFGS: 292 02:37:49 -1266.085632 10.5261 BFGS: 293 02:37:51 -1268.233457 10.5135 BFGS: 294 02:37:53 -1270.364624 10.4995 BFGS: 295 02:37:55 -1272.479432 10.4859 BFGS: 296 02:37:57 -1274.579329 10.4727 BFGS: 297 02:38:01 -1276.691782 10.4609 BFGS: 298 02:38:03 -1278.757321 10.4481 BFGS: 299 02:38:05 -1280.806546 10.4343 BFGS: 300 02:38:07 -1282.840636 10.4212 BFGS: 301 02:38:10 -1284.858260 10.4077 BFGS: 302 02:38:12 -1286.859818 10.3947 BFGS: 303 02:38:15 -1288.844630 10.3815 BFGS: 304 02:38:17 -1290.812831 10.3688 BFGS: 305 02:38:19 -1292.763834 10.3562 BFGS: 306 02:38:21 -1294.697502 10.3440 BFGS: 307 02:38:24 -1296.613206 10.3319 BFGS: 308 02:38:26 -1298.510557 10.3203 BFGS: 309 02:38:28 -1300.388829 10.3090 BFGS: 310 02:38:30 -1302.247428 10.2980 BFGS: 311 02:38:32 -1304.085545 10.2875 BFGS: 312 02:38:35 -1305.902471 10.2773 BFGS: 313 02:38:38 -1307.697407 10.2676 BFGS: 314 02:38:40 -1309.469690 10.2582 BFGS: 315 02:38:42 -1311.218699 10.2493 BFGS: 316 02:38:43 -1312.970278 10.2420 BFGS: 317 02:38:46 -1314.670229 10.2339 BFGS: 318 02:38:48 -1316.347029 10.2256 BFGS: 319 02:38:50 -1318.000789 10.2178 BFGS: 320 02:38:52 -1319.627078 10.2110 BFGS: 321 02:38:54 -1321.232291 10.2035 BFGS: 322 02:38:56 -1322.814327 10.1966 BFGS: 323 02:38:58 -1324.403859 10.1910 BFGS: 324 02:39:00 -1325.943328 10.1844 BFGS: 325 02:39:03 -1327.476399 10.1781 BFGS: 326 02:39:05 -1328.975821 10.1714 BFGS: 327 02:39:06 -1330.456797 10.1644 BFGS: 328 02:39:09 -1331.919085 10.1579 BFGS: 329 02:39:11 -1333.362871 10.1512 BFGS: 330 02:39:12 -1334.789155 10.1447 BFGS: 331 02:39:14 -1336.198402 10.1381 BFGS: 332 02:39:16 -1337.591417 10.1316 BFGS: 333 02:39:17 -1338.968735 10.1250 BFGS: 334 02:39:19 -1340.331094 10.1185 BFGS: 335 02:39:21 -1341.678872 10.1120 BFGS: 336 02:39:23 -1343.022123 10.1059 BFGS: 337 02:39:25 -1344.343280 10.0993 BFGS: 338 02:39:27 -1345.651825 10.0926 BFGS: 339 02:39:29 -1346.948183 10.0859 BFGS: 340 02:39:31 -1348.232512 10.0790 BFGS: 341 02:39:33 -1349.505561 10.0721 BFGS: 342 02:39:35 -1350.767745 10.0651 BFGS: 343 02:39:38 -1352.019701 10.0580 BFGS: 344 02:39:40 -1353.261629 10.0521 BFGS: 345 02:39:42 -1354.490336 10.0445 BFGS: 346 02:39:43 -1355.711049 10.0369 BFGS: 347 02:39:45 -1356.923824 10.0291 BFGS: 348 02:39:46 -1358.129509 10.0209 BFGS: 349 02:39:48 -1359.328423 10.0120 BFGS: 350 02:39:50 -1360.521656 10.0031 BFGS: 351 02:39:52 -1361.709890 9.9940 BFGS: 352 02:39:54 -1362.874446 9.9456 BFGS: 353 02:39:56 -1364.026521 9.9344 BFGS: 354 02:39:58 -1365.199412 9.9241 BFGS: 355 02:40:00 -1366.382480 9.9133 BFGS: 356 02:40:02 -1367.571120 9.9017 BFGS: 357 02:40:04 -1368.763838 9.8894 BFGS: 358 02:40:06 -1369.960197 9.8764 BFGS: 359 02:40:08 -1371.160051 9.8627 BFGS: 360 02:40:09 -1372.363618 9.8482 BFGS: 361 02:40:11 -1373.571150 9.8330 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2.0568 BFGS: 1372 03:07:39 -1964.807802 2.0244 BFGS: 1373 03:07:41 -1964.850588 1.9950 BFGS: 1374 03:07:43 -1964.895272 1.9676 BFGS: 1375 03:07:45 -1964.944590 1.9409 BFGS: 1376 03:07:47 -1965.003556 1.9128 BFGS: 1377 03:07:49 -1965.082449 1.8792 BFGS: 1378 03:07:51 -1965.198386 2.0157 BFGS: 1379 03:07:53 -1965.393826 2.1806 BFGS: 1380 03:07:54 -1965.545229 2.1202 BFGS: 1381 03:07:56 -1965.671778 2.1218 BFGS: 1382 03:07:57 -1965.779477 2.1246 BFGS: 1383 03:07:59 -1965.886813 2.1159 BFGS: 1384 03:08:01 -1965.988261 2.0886 BFGS: 1385 03:08:03 -1966.080159 2.0484 BFGS: 1386 03:08:05 -1966.168819 1.9959 BFGS: 1387 03:08:06 -1966.255325 1.9280 BFGS: 1388 03:08:08 -1966.340344 1.8385 BFGS: 1389 03:08:09 -1966.410353 1.9363 BFGS: 1390 03:08:09 -1966.469880 1.6983 BFGS: 1391 03:08:10 -1966.538574 1.2433 BFGS: 1392 03:08:12 -1966.603551 1.1423 BFGS: 1393 03:08:14 -1966.650669 1.2416 BFGS: 1394 03:08:16 -1966.701024 1.1688 BFGS: 1395 03:08:17 -1966.750810 1.1062 BFGS: 1396 03:08:20 -1966.796798 1.0425 BFGS: 1397 03:08:21 -1966.845310 0.9658 BFGS: 1398 03:08:23 -1966.887559 0.9038 BFGS: 1399 03:08:25 -1966.931897 0.8658 BFGS: 1400 03:08:27 -1966.944455 0.8556 BFGS: 1401 03:08:29 -1966.967143 0.8688 BFGS: 1402 03:08:31 -1966.970763 0.8820 BFGS: 1403 03:08:32 -1966.977703 0.9348 BFGS: 1404 03:08:33 -1966.980081 0.9410 BFGS: 1405 03:08:35 -1966.983986 0.9351 BFGS: 1406 03:08:36 -1966.986108 0.9114 BFGS: 1407 03:08:38 -1966.988623 0.8745 BFGS: 1408 03:08:40 -1966.989721 0.8576 BFGS: 1409 03:08:41 -1966.993364 0.8356 BFGS: 1410 03:08:43 -1966.996247 0.8669 BFGS: 1411 03:08:45 -1966.996800 0.8803 BFGS: 1412 03:08:47 -1966.992764 0.9088 BFGS: 1413 03:08:49 -1966.993425 0.9290 BFGS: 1414 03:08:50 -1966.999270 0.9443 BFGS: 1415 03:08:52 -1967.000522 0.9339 BFGS: 1416 03:08:53 -1967.001924 0.8914 BFGS: 1417 03:08:55 -1967.004398 0.8311 BFGS: 1418 03:08:56 -1967.007893 0.7571 BFGS: 1419 03:08:58 -1967.015277 0.7826 BFGS: 1420 03:08:59 -1967.021344 0.7972 BFGS: 1421 03:09:01 -1967.034880 0.8139 BFGS: 1422 03:09:02 -1967.042191 0.8390 BFGS: 1423 03:09:03 -1967.048084 0.8728 BFGS: 1424 03:09:05 -1967.051332 0.8947 BFGS: 1425 03:09:06 -1967.052514 0.9011 BFGS: 1426 03:09:07 -1967.052861 0.9012 BFGS: 1427 03:09:09 -1967.053027 0.9005 BFGS: 1428 03:09:11 -1967.053150 0.8994 BFGS: 1429 03:09:12 -1967.053256 0.8980 BFGS: 1430 03:09:14 -1967.053365 0.8961 BFGS: 1431 03:09:15 -1967.053453 0.8944 BFGS: 1432 03:09:16 -1967.053514 0.8934 BFGS: 1433 03:09:18 -1967.053555 0.8934 BFGS: 1434 03:09:19 -1967.053588 0.8941 BFGS: 1435 03:09:21 -1967.053620 0.8955 BFGS: 1436 03:09:22 -1967.053648 0.8973 BFGS: 1437 03:09:23 -1967.053667 0.8988 BFGS: 1438 03:09:24 -1967.053677 0.8997 BFGS: 1439 03:09:25 -1967.053684 0.9003 BFGS: 1440 03:09:27 -1967.053691 0.9009 BFGS: 1441 03:09:28 -1967.053701 0.9020 BFGS: 1442 03:09:29 -1967.053716 0.9037 BFGS: 1443 03:09:31 -1967.053733 0.9057 BFGS: 1444 03:09:33 -1967.053744 0.9067 BFGS: 1445 03:09:35 -1967.053747 0.9067 BFGS: 1446 03:09:37 -1967.053749 0.9065 BFGS: 1447 03:09:38 -1967.053749 0.9063 BFGS: 1448 03:09:39 -1967.053750 0.9062 BFGS: 1449 03:09:41 -1967.053750 0.9061 BFGS: 1450 03:09:42 -1967.053750 0.9061 BFGS: 1451 03:09:44 -1967.053750 0.9062 BFGS: 1452 03:09:45 -1967.053750 0.9062 BFGS: 1453 03:09:46 -1967.053750 0.9063 BFGS: 1454 03:09:47 -1967.053750 0.9063 BFGS: 1455 03:09:48 -1967.053750 0.9064 BFGS: 1456 03:09:49 -1967.053751 0.9065 BFGS: 1457 03:09:50 -1967.053752 0.9067 BFGS: 1458 03:09:51 -1967.053753 0.9070 BFGS: 1459 03:09:53 -1967.053759 0.9074 BFGS: 1460 03:09:54 -1967.053772 0.9082 BFGS: 1461 03:09:55 -1967.053808 0.9094 BFGS: 1462 03:09:57 -1967.053901 0.9113 BFGS: 1463 03:09:59 -1967.054144 0.9142 BFGS: 1464 03:10:00 -1967.054779 0.9187 BFGS: 1465 03:10:02 -1967.056437 0.9251 BFGS: 1466 03:10:04 -1967.060741 0.9333 BFGS: 1467 03:10:06 -1967.070970 1.0187 BFGS: 1468 03:10:08 -1967.053918 1.1377 BFGS: 1469 03:10:10 -1967.102053 0.9769 BFGS: 1470 03:10:12 -1967.165111 0.9221 BFGS: 1471 03:10:14 -1967.257628 0.7959 BFGS: 1472 03:10:15 -1967.364065 0.6191 BFGS: 1473 03:10:17 -1967.466422 0.3851 BFGS: 1474 03:10:19 -1967.505809 0.3288 BFGS: 1475 03:10:20 -1967.507793 0.3341 BFGS: 1476 03:10:22 -1967.508818 0.3421 BFGS: 1477 03:10:25 -1967.509129 0.3441 BFGS: 1478 03:10:27 -1967.509879 0.3504 BFGS: 1479 03:10:29 -1967.510106 0.3510 BFGS: 1480 03:10:31 -1967.510244 0.3500 BFGS: 1481 03:10:32 -1967.510295 0.3490 BFGS: 1482 03:10:34 -1967.510330 0.3481 BFGS: 1483 03:10:35 -1967.510342 0.3481 BFGS: 1484 03:10:36 -1967.510350 0.3486 BFGS: 1485 03:10:37 -1967.510350 0.3488 BFGS: 1486 03:10:39 -1967.510351 0.3491 BFGS: 1487 03:10:41 -1967.510351 0.3492 BFGS: 1488 03:10:43 -1967.510351 0.3494 BFGS: 1489 03:10:45 -1967.510351 0.3495 BFGS: 1490 03:10:47 -1967.510352 0.3497 BFGS: 1491 03:10:48 -1967.510353 0.3499 BFGS: 1492 03:10:49 -1967.510355 0.3503 BFGS: 1493 03:10:50 -1967.510362 0.3509 BFGS: 1494 03:10:52 -1967.510381 0.3519 BFGS: 1495 03:10:53 -1967.510428 0.3535 BFGS: 1496 03:10:56 -1967.510554 0.3559 BFGS: 1497 03:10:58 -1967.510880 0.3596 BFGS: 1498 03:11:00 -1967.511722 0.3650 BFGS: 1499 03:11:03 -1967.513834 0.3720 BFGS: 1500 03:11:05 -1967.518765 0.3975 BFGS: 1501 03:11:07 -1967.528438 0.4029 BFGS: 1502 03:11:09 -1967.546942 0.3518 BFGS: 1503 03:11:10 -1967.555576 0.3151 BFGS: 1504 03:11:12 -1967.557897 0.2952 BFGS: 1505 03:11:13 -1967.558167 0.2942 BFGS: 1506 03:11:14 -1967.558221 0.2943 BFGS: 1507 03:11:16 -1967.558203 0.2942 BFGS: 1508 03:11:17 -1967.558285 0.2942 BFGS: 1509 03:11:19 -1967.558333 0.2938 BFGS: 1510 03:11:21 -1967.558414 0.2933 BFGS: 1511 03:11:23 -1967.559922 0.2856 BFGS: 1512 03:11:25 -1967.561197 0.3202 BFGS: 1513 03:11:26 -1967.577398 0.2779 BFGS: 1514 03:11:28 -1967.568953 0.2591 BFGS: 1515 03:11:30 -1967.577171 0.2790 BFGS: 1516 03:11:32 -1967.594022 0.2999 BFGS: 1517 03:11:34 -1967.607818 0.3218 BFGS: 1518 03:11:36 -1967.622599 0.3251 BFGS: 1519 03:11:38 -1967.628588 0.3243 BFGS: 1520 03:11:39 -1967.643478 0.3239 BFGS: 1521 03:11:41 -1967.658474 0.3089 BFGS: 1522 03:11:43 -1967.672726 0.3194 BFGS: 1523 03:11:44 -1967.687514 0.3161 BFGS: 1524 03:11:45 -1967.702400 0.3123 BFGS: 1525 03:11:47 -1967.717346 0.3081 BFGS: 1526 03:11:50 -1967.732314 0.3036 BFGS: 1527 03:11:52 -1967.747267 0.2988 BFGS: 1528 03:11:54 -1967.762174 0.2938 BFGS: 1529 03:11:56 -1967.777002 0.2887 BFGS: 1530 03:11:58 -1967.791723 0.2833 BFGS: 1531 03:11:59 -1967.806310 0.2779 BFGS: 1532 03:12:01 -1967.820737 0.2723 BFGS: 1533 03:12:02 -1967.834984 0.2666 BFGS: 1534 03:12:04 -1967.849027 0.2609 BFGS: 1535 03:12:06 -1967.862849 0.2550 BFGS: 1536 03:12:08 -1967.871653 0.2484 BFGS: 1537 03:12:10 -1967.885033 0.2429 BFGS: 1538 03:12:12 -1967.898111 0.2370 BFGS: 1539 03:12:14 -1967.910903 0.2310 BFGS: 1540 03:12:16 -1967.923402 0.2250 BFGS: 1541 03:12:18 -1967.935600 0.2189 BFGS: 1542 03:12:19 -1967.947489 0.2128 BFGS: 1543 03:12:22 -1967.962318 0.2071 BFGS: 1544 03:12:24 -1967.973575 0.2005 BFGS: 1545 03:12:26 -1967.984500 0.1943 BFGS: 1546 03:12:28 -1967.995091 0.1881 BFGS: 1547 03:12:29 -1968.005350 0.1819 BFGS: 1548 03:12:31 -1968.015275 0.1757 BFGS: 1549 03:12:32 -1968.024864 0.1696 BFGS: 1550 03:12:35 -1968.034116 0.1634 BFGS: 1551 03:12:36 -1968.043030 0.1573 BFGS: 1552 03:12:38 -1968.051606 0.1511 BFGS: 1553 03:12:40 -1968.059842 0.1450 BFGS: 1554 03:12:42 -1968.067740 0.1389 BFGS: 1555 03:12:43 -1968.075299 0.1328 BFGS: 1556 03:12:45 -1968.082519 0.1267 BFGS: 1557 03:12:47 -1968.083827 0.1199 BFGS: 1558 03:12:49 -1968.090404 0.1142 BFGS: 1559 03:12:51 -1968.096625 0.1084 BFGS: 1560 03:12:52 -1968.102505 0.1024 BFGS: 1561 03:12:54 -1968.108049 0.0965 BFGS: 1562 03:12:56 -1968.113259 0.0905 BFGS: 1563 03:12:58 -1968.118137 0.0845 BFGS: 1564 03:13:00 -1968.122686 0.0786 BFGS: 1565 03:13:02 -1968.126909 0.0727 BFGS: 1566 03:13:05 -1968.130807 0.0668 BFGS: 1567 03:13:08 -1968.134384 0.0609 BFGS: 1568 03:13:09 -1968.137641 0.0551 BFGS: 1569 03:13:12 -1968.140582 0.0493 BFGS: 1570 03:13:15 -1968.143210 0.0435 BFGS: 1571 03:13:17 -1968.145527 0.0378 BFGS: 1572 03:13:21 -1968.147537 0.0321 BFGS: 1573 03:13:23 -1968.149245 0.0299 BFGS: 1574 03:13:26 -1968.150653 0.0306 BFGS: 1575 03:13:28 -1968.151767 0.0314 BFGS: 1576 03:13:29 -1968.152593 0.0324 BFGS: 1577 03:13:32 -1968.153136 0.0335 BFGS: 1578 03:13:33 -1968.153408 0.0375 BFGS: 1579 03:13:36 -1968.153455 0.0400 BFGS: 1580 03:13:38 -1968.153471 0.0405 BFGS: 1581 03:13:40 -1968.153574 0.0414 BFGS: 1582 03:13:42 -1968.153686 0.0397 BFGS: 1583 03:13:44 -1968.153820 0.0335 BFGS: 1584 03:13:46 -1968.153911 0.0255 BFGS: 1585 03:13:49 -1968.153988 0.0203 BFGS: 1586 03:13:51 -1968.154061 0.0144 BFGS: 1587 03:13:53 -1968.154112 0.0084 BFGS: 1588 03:13:55 -1968.154136 0.0041 BFGS: 1589 03:13:57 -1968.154144 0.0021 BFGS: 1590 03:13:59 -1968.154147 0.0009 BFGS: 1591 03:14:02 -1968.154149 0.0005 BFGS: 1592 03:14:05 -1968.154149 0.0002 BFGS: 1593 03:14:07 -1968.154149 0.0000 BFGS: 1594 03:14:09 -1968.154149 0.0000 BFGS: 1595 03:14:10 -1968.154149 0.0000 BFGS: 1596 03:14:12 -1968.154149 0.0000 BFGS: 1597 03:14:14 -1968.154149 0.0000 BFGS: 1598 03:14:15 -1968.154149 0.0000 BFGS: 1599 03:14:17 -1968.154149 0.0000 BFGS: 1600 03:14:19 -1968.154149 0.0000 BFGS: 1601 03:14:21 -1968.154149 0.0000 BFGS: 1602 03:14:23 -1968.154149 0.0000 BFGS: 1603 03:14:26 -1968.154149 0.0000 Minimization converged after 1603 steps. Maximum force component: 4.986514870645445e-09 eV/Angstrom Maximum stress component: 8.914399883272046e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[4.74827280e-32 0.00000000e+00 6.08163907e-31] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.30904368e-17 0.00000000e+00 1.93939861e-01] [0.00000000e+00 1.08265606e-17 8.06060139e-01] [6.66666667e-01 3.33333333e-01 5.27273195e-01] [6.66666667e-01 3.33333333e-01 1.39393472e-01] [3.33333333e-01 6.66666667e-01 8.60606528e-01] [3.33333333e-01 6.66666667e-01 4.72726805e-01] [8.84427023e-02 9.11557298e-01 4.53717534e-01] [8.84427023e-02 1.76885405e-01 4.53717534e-01] [8.23114595e-01 9.11557298e-01 4.53717534e-01] [9.11557298e-01 8.84427023e-02 5.46282466e-01] [1.76885405e-01 8.84427023e-02 5.46282466e-01] [9.11557298e-01 8.23114595e-01 5.46282466e-01] [7.55109369e-01 2.44890631e-01 7.87050867e-01] [7.55109369e-01 5.10218738e-01 7.87050867e-01] [4.89781262e-01 2.44890631e-01 7.87050867e-01] [5.78223964e-01 4.21776036e-01 8.79615800e-01] [8.43552071e-01 4.21776036e-01 8.79615800e-01] [5.78223964e-01 1.56447929e-01 8.79615800e-01] [4.21776036e-01 5.78223964e-01 1.20384200e-01] [4.21776036e-01 8.43552071e-01 1.20384200e-01] [1.56447929e-01 5.78223964e-01 1.20384200e-01] [2.44890631e-01 7.55109369e-01 2.12949133e-01] [5.10218738e-01 7.55109369e-01 2.12949133e-01] 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4.98651487e-09 3.08902651e-09] [-4.31844855e-09 2.49325744e-09 -3.08902651e-09] [ 3.43722594e-22 -4.98651487e-09 -3.08902651e-09] [ 4.31844855e-09 2.49325744e-09 -3.08902651e-09] [ 4.31844855e-09 -2.49325744e-09 3.08902651e-09] [-4.31844855e-09 -2.49325744e-09 3.08902651e-09] [-2.76552315e-22 4.98651487e-09 3.08902651e-09] [-4.31844855e-09 2.49325744e-09 -3.08902651e-09] [ 3.64606709e-22 -4.98651487e-09 -3.08902651e-09] [ 4.31844855e-09 2.49325744e-09 -3.08902651e-09] [ 4.31844855e-09 -2.49325744e-09 3.08902651e-09] [-4.31844855e-09 -2.49325744e-09 3.08902651e-09] [-4.27685819e-22 4.98651487e-09 3.08902651e-09] [-9.00045299e-10 5.19641395e-10 3.24282613e-09] [ 3.48339477e-26 -1.03928279e-09 3.24282613e-09] [ 9.00045299e-10 5.19641395e-10 3.24282613e-09] [ 9.00045299e-10 -5.19641395e-10 -3.24282613e-09] [-9.00045299e-10 -5.19641395e-10 -3.24282613e-09] [ 1.71961205e-25 1.03928279e-09 -3.24282613e-09] [-9.00045299e-10 5.19641395e-10 3.24282613e-09] [ 1.16529014e-25 -1.03928279e-09 3.24282613e-09] [ 9.00045299e-10 5.19641395e-10 3.24282613e-09] [ 9.00045299e-10 -5.19641395e-10 -3.24282613e-09] [-9.00045299e-10 -5.19641395e-10 -3.24282613e-09] [ 1.28556185e-25 1.03928279e-09 -3.24282613e-09] [-9.00045299e-10 5.19641395e-10 3.24282613e-09] [ 3.48339477e-26 -1.03928279e-09 3.24282613e-09] [ 9.00045299e-10 5.19641395e-10 3.24282613e-09] [ 9.00045299e-10 -5.19641395e-10 -3.24282613e-09] [-9.00045299e-10 -5.19641395e-10 -3.24282613e-09] [-1.38231524e-25 1.03928279e-09 -3.24282613e-09] [-2.30549471e-10 1.33107799e-10 7.24031656e-11] [ 1.05105841e-26 -2.66215598e-10 7.24031656e-11] [ 2.30549471e-10 1.33107799e-10 7.24031656e-11] [ 2.30549471e-10 -1.33107799e-10 -7.24031656e-11] [-2.30549471e-10 -1.33107799e-10 -7.24031656e-11] [ 3.57625766e-26 2.66215598e-10 -7.24031656e-11] [-2.30549471e-10 1.33107799e-10 7.24031656e-11] [-3.57625766e-26 -2.66215598e-10 7.24031656e-11] [ 2.30549471e-10 1.33107799e-10 7.24031656e-11] [ 2.30549471e-10 -1.33107799e-10 -7.24031656e-11] 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1.00072778e-09] [ 2.59117064e-10 2.68448659e-10 -1.00072778e-09] [ 1.02924826e-10 -3.58626289e-10 -1.00072778e-09] [-3.62041890e-10 9.01776307e-11 -1.00072778e-09] [-8.70021123e-10 -5.33349279e-10 -5.77802893e-10] [ 8.96904587e-10 -4.86785755e-10 -5.77802893e-10] [-2.68834636e-11 1.02013503e-09 -5.77802893e-10] [-2.68834636e-11 -1.02013503e-09 5.77802893e-10] [-8.70021123e-10 5.33349279e-10 5.77802893e-10] [ 8.96904587e-10 4.86785755e-10 5.77802893e-10] [-8.70021123e-10 -5.33349279e-10 -5.77802893e-10] [ 8.96904587e-10 -4.86785755e-10 -5.77802893e-10] [-2.68834636e-11 1.02013503e-09 -5.77802893e-10] [-2.68834636e-11 -1.02013503e-09 5.77802893e-10] [-8.70021123e-10 5.33349279e-10 5.77802893e-10] [ 8.96904587e-10 4.86785755e-10 5.77802893e-10] [-8.70021123e-10 -5.33349279e-10 -5.77802893e-10] [ 8.96904587e-10 -4.86785755e-10 -5.77802893e-10] [-2.68834636e-11 1.02013503e-09 -5.77802893e-10] [-2.68834636e-11 -1.02013503e-09 5.77802893e-10] [-8.70021123e-10 5.33349279e-10 5.77802893e-10] [ 8.96904587e-10 4.86785755e-10 5.77802893e-10] [ 8.70021123e-10 5.33349279e-10 5.77802893e-10] [-8.96904587e-10 4.86785755e-10 5.77802893e-10] [ 2.68834636e-11 -1.02013503e-09 5.77802893e-10] [ 2.68834636e-11 1.02013503e-09 -5.77802893e-10] [ 8.70021123e-10 -5.33349279e-10 -5.77802893e-10] [-8.96904587e-10 -4.86785755e-10 -5.77802893e-10] [ 8.70021123e-10 5.33349279e-10 5.77802893e-10] [-8.96904587e-10 4.86785755e-10 5.77802893e-10] [ 2.68834636e-11 -1.02013503e-09 5.77802893e-10] [ 2.68834636e-11 1.02013503e-09 -5.77802893e-10] [ 8.70021123e-10 -5.33349279e-10 -5.77802893e-10] [-8.96904587e-10 -4.86785755e-10 -5.77802893e-10] [ 8.70021123e-10 5.33349279e-10 5.77802893e-10] [-8.96904587e-10 4.86785755e-10 5.77802893e-10] [ 2.68834636e-11 -1.02013503e-09 5.77802893e-10] [ 2.68834636e-11 1.02013503e-09 -5.77802893e-10] [ 8.70021123e-10 -5.33349279e-10 -5.77802893e-10] [-8.96904587e-10 -4.86785755e-10 -5.77802893e-10] [-1.55900946e-10 4.79520201e-10 1.77959773e-09] [-3.37326202e-10 -3.74774281e-10 1.77959773e-09] [ 4.93227149e-10 -1.04745920e-10 1.77959773e-09] [ 4.93227149e-10 1.04745920e-10 -1.77959773e-09] [-1.55900946e-10 -4.79520201e-10 -1.77959773e-09] [-3.37326202e-10 3.74774281e-10 -1.77959773e-09] [-1.55900946e-10 4.79520201e-10 1.77959773e-09] [-3.37326202e-10 -3.74774281e-10 1.77959773e-09] [ 4.93227149e-10 -1.04745920e-10 1.77959773e-09] [ 4.93227149e-10 1.04745920e-10 -1.77959773e-09] [-1.55900946e-10 -4.79520201e-10 -1.77959773e-09] [-3.37326202e-10 3.74774281e-10 -1.77959773e-09] [-1.55900946e-10 4.79520201e-10 1.77959773e-09] [-3.37326202e-10 -3.74774281e-10 1.77959773e-09] [ 4.93227149e-10 -1.04745920e-10 1.77959773e-09] [ 4.93227149e-10 1.04745920e-10 -1.77959773e-09] [-1.55900946e-10 -4.79520201e-10 -1.77959773e-09] [-3.37326202e-10 3.74774281e-10 -1.77959773e-09] [ 1.55900946e-10 -4.79520201e-10 -1.77959773e-09] [ 3.37326202e-10 3.74774281e-10 -1.77959773e-09] [-4.93227149e-10 1.04745920e-10 -1.77959773e-09] [-4.93227149e-10 -1.04745920e-10 1.77959773e-09] [ 1.55900946e-10 4.79520201e-10 1.77959773e-09] [ 3.37326202e-10 -3.74774281e-10 1.77959773e-09] [ 1.55900946e-10 -4.79520201e-10 -1.77959773e-09] [ 3.37326202e-10 3.74774281e-10 -1.77959773e-09] [-4.93227149e-10 1.04745920e-10 -1.77959773e-09] [-4.93227149e-10 -1.04745920e-10 1.77959773e-09] [ 1.55900946e-10 4.79520201e-10 1.77959773e-09] [ 3.37326202e-10 -3.74774281e-10 1.77959773e-09] [ 1.55900946e-10 -4.79520201e-10 -1.77959773e-09] [ 3.37326202e-10 3.74774281e-10 -1.77959773e-09] [-4.93227149e-10 1.04745920e-10 -1.77959773e-09] [-4.93227149e-10 -1.04745920e-10 1.77959773e-09] [ 1.55900946e-10 4.79520201e-10 1.77959773e-09] [ 3.37326202e-10 -3.74774281e-10 1.77959773e-09] [-4.41348148e-10 5.81017789e-10 -9.42873760e-11] [-2.82502091e-10 -6.72727602e-10 -9.42873760e-11] [ 7.23850239e-10 9.17098134e-11 -9.42873760e-11] [ 7.23850239e-10 -9.17098134e-11 9.42873760e-11] [-4.41348148e-10 -5.81017789e-10 9.42873760e-11] [-2.82502091e-10 6.72727602e-10 9.42873760e-11] [-4.41348148e-10 5.81017789e-10 -9.42873760e-11] [-2.82502091e-10 -6.72727602e-10 -9.42873760e-11] [ 7.23850239e-10 9.17098134e-11 -9.42873760e-11] [ 7.23850239e-10 -9.17098134e-11 9.42873760e-11] [-4.41348148e-10 -5.81017789e-10 9.42873760e-11] [-2.82502091e-10 6.72727602e-10 9.42873760e-11] [-4.41348148e-10 5.81017789e-10 -9.42873760e-11] [-2.82502091e-10 -6.72727602e-10 -9.42873760e-11] [ 7.23850239e-10 9.17098134e-11 -9.42873760e-11] [ 7.23850239e-10 -9.17098134e-11 9.42873760e-11] [-4.41348148e-10 -5.81017789e-10 9.42873760e-11] [-2.82502091e-10 6.72727602e-10 9.42873760e-11] [ 4.41348148e-10 -5.81017789e-10 9.42873760e-11] [ 2.82502091e-10 6.72727602e-10 9.42873760e-11] [-7.23850239e-10 -9.17098134e-11 9.42873760e-11] [-7.23850239e-10 9.17098134e-11 -9.42873760e-11] [ 4.41348148e-10 5.81017789e-10 -9.42873760e-11] [ 2.82502091e-10 -6.72727602e-10 -9.42873760e-11] [ 4.41348148e-10 -5.81017789e-10 9.42873760e-11] [ 2.82502091e-10 6.72727602e-10 9.42873760e-11] [-7.23850239e-10 -9.17098134e-11 9.42873760e-11] [-7.23850239e-10 9.17098134e-11 -9.42873760e-11] [ 4.41348148e-10 5.81017789e-10 -9.42873760e-11] [ 2.82502091e-10 -6.72727602e-10 -9.42873760e-11] [ 4.41348148e-10 -5.81017789e-10 9.42873760e-11] [ 2.82502091e-10 6.72727602e-10 9.42873760e-11] [-7.23850239e-10 -9.17098134e-11 9.42873760e-11] [-7.23850239e-10 9.17098134e-11 -9.42873760e-11] [ 4.41348148e-10 5.81017789e-10 -9.42873760e-11] [ 2.82502091e-10 -6.72727602e-10 -9.42873760e-11]] stress = [ 8.91439988e-11 8.91439988e-11 7.26399437e-11 -3.25039738e-27 -2.90823729e-28 -6.25411824e-26] energy per atom = -6.224847624427985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0