element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B8C2D_aP56_2_6i_16i_4i_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7222', '0.65809179', '1.0541236', '99.7171', '85.9952', '89.8214', '0.1069195', '0.73192503', '0.41393733', '0.76188456', '0.56238621', '0.07029905', '0.25333506', '0.42507462', '0.44232644', '0.57056751', '0.60444602', '0.24269765', '0.082095833', '0.38767795', '0.27451023', '0.59373871', '0.27284151', '0.085255839', '0.72407457', '0.65786034', '0.99946693', '0.043861128', '0.24844844', '0.31494085', '0.5278805', '0.74111001', '0.2056524', '0.99492119', '0.47557967', '0.24677234', '0.48631765', '0.51445755', '0.28131734', '0.1515476', '0.33176017', '0.18605828', '0.63786479', '0.66443941', '0.32207044', '0.20234239', '0.34988399', '0.52189817', '0.32987303', '0.5383045', '0.48429462', '0.83698309', '0.44291278', '0.018650163', '0.30959018', '0.30123407', '0.37093954', '0.81612615', '0.66860742', '0.14503833', '0.10728773', '0.98498405', '0.5625417', '0.60647983', '0.026243448', '0.92956209', '0.21549068', '0.77973762', '0.58247118', '0.72381856', '0.2278977', '0.91237645', '0.65773499', '0.15889137', '0.97252885', '0.16568538', '0.85272541', '0.51867675', '0.64918766', '0.46412619', '0.13701182', '0.15394048', '0.52766668', '0.37345697', '0.48975911', '0.20150599', '0.14267356', '0.015292122', '0.80988581', '0.35432217'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.1069195 0.73192503 0.41393733] [0.76188456 0.56238621 0.07029905] [0.25333506 0.42507462 0.44232644] [0.57056751 0.60444602 0.24269765] [0.08209583 0.38767795 0.27451023] [0.59373871 0.27284151 0.08525584] [0.72407457 0.65786034 0.99946693] [0.04386113 0.24844844 0.31494085] [0.5278805 0.74111001 0.2056524 ] [0.99492119 0.47557967 0.24677234] [0.48631765 0.51445755 0.28131734] [0.1515476 0.33176017 0.18605828] [0.63786479 0.66443941 0.32207044] [0.20234239 0.34988399 0.52189817] [0.32987303 0.5383045 0.48429462] [0.83698309 0.44291278 0.01865016] [0.30959018 0.30123407 0.37093954] [0.81612615 0.66860742 0.14503833] [0.10728773 0.98498405 0.5625417 ] [0.60647983 0.02624345 0.92956209] [0.21549068 0.77973762 0.58247118] [0.72381856 0.2278977 0.91237645] [0.65773499 0.15889137 0.97252885] [0.16568538 0.85272541 0.51867675] [0.64918766 0.46412619 0.13701182] [0.15394048 0.52766668 0.37345697] [0.48975911 0.20150599 0.14267356] [0.01529212 0.80988581 0.35432217]] spacegroup = 2 cell = [[9.7222, 0, 0], [0.019943856583683, 6.3980689158983, 0], [0.71574871953192, -1.7320009137529, 10.075593241355]] ========================================= Step Time Energy fmax BFGS: 0 18:43:34 -317.142578 114.9825 BFGS: 1 18:43:35 -340.620421 40.2737 BFGS: 2 18:43:36 -350.559581 39.4479 BFGS: 3 18:43:37 -352.152535 30.2174 BFGS: 4 18:43:37 -352.825394 25.8109 BFGS: 5 18:43:38 -356.122027 8.8557 BFGS: 6 18:43:39 -355.702882 29.0869 BFGS: 7 18:43:39 -351.027931 61.0869 BFGS: 8 18:43:39 -351.131107 28.8002 BFGS: 9 18:43:40 -353.228016 29.8537 BFGS: 10 18:43:42 -356.985885 13.1815 BFGS: 11 18:43:42 -354.829847 21.5773 BFGS: 12 18:43:44 -359.163597 28.5209 BFGS: 13 18:43:46 -355.242612 56.7580 BFGS: 14 18:43:47 -355.304041 37.4915 BFGS: 15 18:43:49 -359.500301 19.5922 BFGS: 16 18:43:51 -361.258707 16.9851 BFGS: 17 18:43:52 -362.442260 15.0980 BFGS: 18 18:43:54 -364.470802 19.9505 BFGS: 19 18:43:56 -367.436078 11.8851 BFGS: 20 18:43:58 -370.354066 12.5069 BFGS: 21 18:44:00 -373.283826 16.8112 BFGS: 22 18:44:01 -376.152187 19.8917 BFGS: 23 18:44:04 -378.957252 19.7937 BFGS: 24 18:44:04 -380.801696 18.0224 BFGS: 25 18:44:06 -381.734382 23.5053 BFGS: 26 18:44:08 -383.390165 41.0057 BFGS: 27 18:44:10 -386.377970 29.2541 BFGS: 28 18:44:12 -390.461113 28.0692 BFGS: 29 18:44:14 -394.853900 26.1996 BFGS: 30 18:44:16 -399.204103 33.2925 BFGS: 31 18:44:17 -403.482491 39.8863 BFGS: 32 18:44:19 -407.664260 46.3724 BFGS: 33 18:44:21 -411.848730 52.1216 BFGS: 34 18:44:23 -416.032748 57.2967 BFGS: 35 18:44:24 -420.443341 55.5407 BFGS: 36 18:44:25 -427.130234 52.3557 BFGS: 37 18:44:27 -432.363908 52.3507 BFGS: 38 18:44:29 -437.342277 49.3480 BFGS: 39 18:44:30 -442.433211 46.1947 BFGS: 40 18:44:31 -447.380367 41.7552 BFGS: 41 18:44:32 -452.121876 38.0720 BFGS: 42 18:44:34 -456.590832 34.5382 BFGS: 43 18:44:34 -461.521069 32.1619 BFGS: 44 18:44:35 -466.384783 33.2256 BFGS: 45 18:44:36 -470.615715 36.2829 BFGS: 46 18:44:37 -475.103628 38.4755 BFGS: 47 18:44:38 -480.981027 39.2523 BFGS: 48 18:44:39 -486.740041 41.2700 BFGS: 49 18:44:40 -492.187394 41.6152 BFGS: 50 18:44:42 -497.590998 42.1495 BFGS: 51 18:44:43 -502.865926 45.5309 BFGS: 52 18:44:44 -508.073955 60.0087 BFGS: 53 18:44:46 -513.342170 75.3424 BFGS: 54 18:44:47 -518.722964 91.7646 BFGS: 55 18:44:48 -524.348765 95.6908 BFGS: 56 18:44:50 -529.178921 107.6920 BFGS: 57 18:44:53 -536.279328 96.3945 BFGS: 58 18:44:56 -542.161337 90.1399 BFGS: 59 18:44:57 -547.730710 84.9562 BFGS: 60 18:44:59 -552.586986 78.2383 BFGS: 61 18:45:00 -557.279027 85.9570 BFGS: 62 18:45:02 -563.662780 93.4943 BFGS: 63 18:45:03 -569.683830 120.0971 BFGS: 64 18:45:06 -576.470258 155.4751 BFGS: 65 18:45:07 -583.905708 158.4601 BFGS: 66 18:45:08 -591.376089 181.0615 BFGS: 67 18:45:10 -599.204130 161.1491 BFGS: 68 18:45:11 -607.023012 158.4872 BFGS: 69 18:45:12 -615.499391 141.9942 BFGS: 70 18:45:13 -627.175224 124.9214 BFGS: 71 18:45:13 -639.515940 89.8516 BFGS: 72 18:45:15 -650.078351 85.1781 BFGS: 73 18:45:16 -661.155151 88.3210 BFGS: 74 18:45:18 -671.700808 85.6413 BFGS: 75 18:45:18 -681.125596 86.4275 BFGS: 76 18:45:20 -689.519713 83.2373 BFGS: 77 18:45:20 -697.420159 79.5036 BFGS: 78 18:45:22 -704.714563 76.1774 BFGS: 79 18:45:23 -712.064649 70.3825 BFGS: 80 18:45:24 -719.989855 67.2488 BFGS: 81 18:45:24 -729.110268 57.2688 BFGS: 82 18:45:24 -737.473611 51.6583 BFGS: 83 18:45:25 -743.942449 48.3003 BFGS: 84 18:45:26 -750.253353 39.0544 BFGS: 85 18:45:27 -755.555800 39.5244 BFGS: 86 18:45:27 -760.266285 40.5704 BFGS: 87 18:45:28 -765.474536 41.4422 BFGS: 88 18:45:28 -770.836218 38.3538 BFGS: 89 18:45:29 -776.750119 37.0031 BFGS: 90 18:45:30 -782.373144 36.2947 BFGS: 91 18:45:31 -787.849354 37.1311 BFGS: 92 18:45:33 -793.114549 38.1129 BFGS: 93 18:45:38 -798.122022 39.5930 BFGS: 94 18:45:39 -802.943507 42.1402 BFGS: 95 18:45:40 -807.384477 40.0480 BFGS: 96 18:45:40 -812.715349 38.9682 BFGS: 97 18:45:41 -817.723272 43.4074 BFGS: 98 18:45:42 -822.734275 36.3008 BFGS: 99 18:45:44 -827.633490 35.7844 BFGS: 100 18:45:45 -832.426732 33.1653 BFGS: 101 18:45:46 -836.919667 30.1236 BFGS: 102 18:45:47 -841.161987 27.3172 BFGS: 103 18:45:48 -845.043916 28.5316 BFGS: 104 18:45:49 -848.902907 30.7978 BFGS: 105 18:45:51 -852.784469 36.9554 BFGS: 106 18:45:52 -856.806931 40.5363 BFGS: 107 18:45:52 -860.382181 56.6121 BFGS: 108 18:45:53 -864.461462 47.9562 BFGS: 109 18:45:53 -868.244147 53.5635 BFGS: 110 18:45:54 -871.882482 51.1702 BFGS: 111 18:45:55 -875.495494 47.6789 BFGS: 112 18:45:56 -879.036844 44.8539 BFGS: 113 18:45:57 -882.689988 39.9409 BFGS: 114 18:45:58 -886.192053 36.9823 BFGS: 115 18:46:00 -889.770686 33.8673 BFGS: 116 18:46:00 -893.366958 35.2615 BFGS: 117 18:46:01 -896.714324 36.9832 BFGS: 118 18:46:02 -902.505399 37.7494 BFGS: 119 18:46:03 -908.402935 38.0437 BFGS: 120 18:46:04 -914.156959 38.6733 BFGS: 121 18:46:05 -919.055504 38.9550 BFGS: 122 18:46:09 -924.073959 35.8238 BFGS: 123 18:46:12 -929.039464 33.4643 BFGS: 124 18:46:13 -934.114610 31.3376 BFGS: 125 18:46:14 -939.010537 31.3708 BFGS: 126 18:46:15 -943.769514 33.8613 BFGS: 127 18:46:16 -948.201319 35.5132 BFGS: 128 18:46:17 -952.213162 36.6771 BFGS: 129 18:46:17 -956.024852 37.9695 BFGS: 130 18:46:17 -959.753640 39.2431 BFGS: 131 18:46:17 -963.440001 40.0953 BFGS: 132 18:46:18 -967.129254 41.2505 BFGS: 133 18:46:18 -970.849415 42.3093 BFGS: 134 18:46:18 -974.561324 43.2322 BFGS: 135 18:46:18 -978.241508 44.1922 BFGS: 136 18:46:18 -981.929375 44.7830 BFGS: 137 18:46:18 -985.441335 45.5096 BFGS: 138 18:46:18 -988.728391 46.0432 BFGS: 139 18:46:19 -991.853286 46.3254 BFGS: 140 18:46:20 -994.933243 46.6265 BFGS: 141 18:46:21 -998.111023 46.5543 BFGS: 142 18:46:22 -1001.321126 46.6258 BFGS: 143 18:46:22 -1004.622429 46.3231 BFGS: 144 18:46:23 -1008.033494 46.0777 BFGS: 145 18:46:24 -1011.558963 45.5498 BFGS: 146 18:46:25 -1015.102004 44.6011 BFGS: 147 18:46:25 -1018.693030 43.0934 BFGS: 148 18:46:26 -1022.634057 42.8824 BFGS: 149 18:46:26 -1026.415524 41.6474 BFGS: 150 18:46:28 -1030.194800 42.3252 BFGS: 151 18:46:28 -1033.958919 44.0119 BFGS: 152 18:46:29 -1037.693634 45.4770 BFGS: 153 18:46:29 -1041.349076 46.3050 BFGS: 154 18:46:30 -1044.902961 47.4017 BFGS: 155 18:46:31 -1048.318163 47.7134 BFGS: 156 18:46:32 -1051.568682 47.0514 BFGS: 157 18:46:33 -1054.703862 47.9393 BFGS: 158 18:46:34 -1057.713341 47.9621 BFGS: 159 18:46:34 -1060.618605 48.9027 BFGS: 160 18:46:35 -1063.466576 49.0461 BFGS: 161 18:46:37 -1066.247507 49.2898 BFGS: 162 18:46:38 -1068.918385 49.7368 BFGS: 163 18:46:41 -1071.539187 49.9776 BFGS: 164 18:46:45 -1074.008475 50.2200 BFGS: 165 18:46:45 -1076.361172 50.6932 BFGS: 166 18:46:46 -1078.572985 50.9537 BFGS: 167 18:46:46 -1080.638831 51.3473 BFGS: 168 18:46:47 -1082.552129 51.7124 BFGS: 169 18:46:48 -1084.331706 51.9036 BFGS: 170 18:46:49 -1085.980509 52.3500 BFGS: 171 18:46:49 -1087.559101 52.5455 BFGS: 172 18:46:51 -1089.103092 52.7012 BFGS: 173 18:46:52 -1090.606162 52.7864 BFGS: 174 18:46:53 -1092.067231 52.9250 BFGS: 175 18:46:54 -1093.455901 53.0007 BFGS: 176 18:46:55 -1094.982268 53.0747 BFGS: 177 18:46:56 -1096.539098 53.1580 BFGS: 178 18:46:57 -1098.204593 53.0328 BFGS: 179 18:46:57 -1101.443592 52.2980 BFGS: 180 18:46:58 -1104.493638 51.7410 BFGS: 181 18:46:59 -1107.569751 51.1703 BFGS: 182 18:47:00 -1110.229191 50.6305 BFGS: 183 18:47:01 -1112.503166 49.8766 BFGS: 184 18:47:02 -1114.742706 48.9219 BFGS: 185 18:47:02 -1116.794290 47.9774 BFGS: 186 18:47:02 -1118.830891 46.8151 BFGS: 187 18:47:03 -1120.736964 46.1185 BFGS: 188 18:47:05 -1122.578888 47.9988 BFGS: 189 18:47:06 -1124.269871 49.1377 BFGS: 190 18:47:06 -1125.925745 49.3707 BFGS: 191 18:47:07 -1127.431232 51.1499 BFGS: 192 18:47:08 -1128.922657 50.6901 BFGS: 193 18:47:08 -1130.363975 50.9471 BFGS: 194 18:47:08 -1131.783878 51.3463 BFGS: 195 18:47:08 -1133.202156 50.5709 BFGS: 196 18:47:09 -1134.604313 50.7757 BFGS: 197 18:47:09 -1136.003442 50.3069 BFGS: 198 18:47:10 -1137.394412 50.1807 BFGS: 199 18:47:11 -1138.780907 49.6388 BFGS: 200 18:47:11 -1140.160722 49.4103 BFGS: 201 18:47:11 -1141.530887 48.7909 BFGS: 202 18:47:11 -1142.901063 48.3680 BFGS: 203 18:47:13 -1144.254532 47.7914 BFGS: 204 18:47:14 -1145.608970 47.1578 BFGS: 205 18:47:18 -1146.943410 46.4594 BFGS: 206 18:47:19 -1148.278475 45.8104 BFGS: 207 18:47:20 -1149.593183 44.7984 BFGS: 208 18:47:20 -1150.901253 44.1623 BFGS: 209 18:47:21 -1152.195213 42.9816 BFGS: 210 18:47:21 -1153.477007 42.1556 BFGS: 211 18:47:21 -1154.751031 41.0924 BFGS: 212 18:47:22 -1156.013039 39.9364 BFGS: 213 18:47:24 -1157.274051 39.0381 BFGS: 214 18:47:25 -1158.525649 37.7924 BFGS: 215 18:47:26 -1159.782529 36.8556 BFGS: 216 18:47:27 -1161.032307 35.7295 BFGS: 217 18:47:28 -1162.290602 34.6566 BFGS: 218 18:47:29 -1163.545324 33.6600 BFGS: 219 18:47:29 -1164.804997 32.5284 BFGS: 220 18:47:30 -1166.066318 31.5275 BFGS: 221 18:47:31 -1167.328693 30.4307 BFGS: 222 18:47:31 -1168.593642 29.4019 BFGS: 223 18:47:31 -1169.856383 28.6326 BFGS: 224 18:47:32 -1171.121415 28.2291 BFGS: 225 18:47:33 -1172.384651 27.7872 BFGS: 226 18:47:34 -1173.649246 27.3345 BFGS: 227 18:47:34 -1174.910631 26.8520 BFGS: 228 18:47:35 -1176.172136 26.3435 BFGS: 229 18:47:36 -1177.430159 25.8282 BFGS: 230 18:47:36 -1178.686804 25.2549 BFGS: 231 18:47:39 -1179.940202 24.7129 BFGS: 232 18:47:39 -1181.191404 24.0790 BFGS: 233 18:47:41 -1182.439738 23.4892 BFGS: 234 18:47:42 -1183.685418 22.8189 BFGS: 235 18:47:42 -1184.927598 22.8519 BFGS: 236 18:47:44 -1186.167264 23.4920 BFGS: 237 18:47:45 -1187.401480 24.1201 BFGS: 238 18:47:45 -1188.633918 24.8791 BFGS: 239 18:47:46 -1189.857598 25.7769 BFGS: 240 18:47:50 -1191.079278 26.6925 BFGS: 241 18:47:50 -1192.287384 27.5048 BFGS: 242 18:47:52 -1193.491741 28.4271 BFGS: 243 18:47:53 -1194.677572 29.1204 BFGS: 244 18:47:54 -1195.853116 30.0140 BFGS: 245 18:47:54 -1197.006307 30.5958 BFGS: 246 18:47:55 -1198.140721 31.3959 BFGS: 247 18:47:56 -1199.249203 31.8662 BFGS: 248 18:47:57 -1200.337764 32.5948 BFGS: 249 18:47:59 -1201.396543 32.9364 BFGS: 250 18:48:01 -1202.440742 33.5375 BFGS: 251 18:48:02 -1203.456650 33.8816 BFGS: 252 18:48:02 -1204.458453 34.2921 BFGS: 253 18:48:03 -1205.438636 34.5993 BFGS: 254 18:48:03 -1206.408596 34.9254 BFGS: 255 18:48:04 -1207.361645 35.1439 BFGS: 256 18:48:05 -1208.308925 35.4313 BFGS: 257 18:48:06 -1209.242798 35.5647 BFGS: 258 18:48:08 -1210.172991 35.8008 BFGS: 259 18:48:08 -1211.094582 35.9003 BFGS: 260 18:48:10 -1212.011706 36.0670 BFGS: 261 18:48:10 -1212.923789 36.1516 BFGS: 262 18:48:11 -1213.831241 36.2601 BFGS: 263 18:48:12 -1214.734815 36.3121 BFGS: 264 18:48:13 -1215.634285 36.3748 BFGS: 265 18:48:13 -1216.529387 36.4101 BFGS: 266 18:48:14 -1217.420847 36.4331 BFGS: 267 18:48:14 -1218.306443 36.4567 BFGS: 268 18:48:14 -1219.188885 36.4407 BFGS: 269 18:48:16 -1220.063569 36.4581 BFGS: 270 18:48:17 -1220.935489 36.4052 BFGS: 271 18:48:18 -1221.798052 36.4172 BFGS: 272 18:48:20 -1222.657232 36.3332 BFGS: 273 18:48:23 -1223.506435 36.3379 BFGS: 274 18:48:25 -1224.350855 36.2260 BFGS: 275 18:48:28 -1225.185996 36.2241 BFGS: 276 18:48:29 -1226.013728 36.0892 BFGS: 277 18:48:29 -1226.833420 36.5061 BFGS: 278 18:48:30 -1227.642997 36.7793 BFGS: 279 18:48:31 -1228.445039 37.2280 BFGS: 280 18:48:32 -1229.234758 37.4990 BFGS: 281 18:48:33 -1230.016158 37.9205 BFGS: 282 18:48:33 -1230.782881 38.1468 BFGS: 283 18:48:35 -1231.539931 38.5606 BFGS: 284 18:48:36 -1232.279938 38.7345 BFGS: 285 18:48:36 -1233.007834 39.0564 BFGS: 286 18:48:37 -1233.717858 39.2468 BFGS: 287 18:48:38 -1234.412687 39.3985 BFGS: 288 18:48:39 -1235.091213 39.6028 BFGS: 289 18:48:39 -1235.754190 39.5869 BFGS: 290 18:48:41 -1236.402955 39.7868 BFGS: 291 18:48:42 -1237.037894 39.6283 BFGS: 292 18:48:43 -1237.660896 39.7847 BFGS: 293 18:48:43 -1238.272737 39.5540 BFGS: 294 18:48:45 -1238.875162 39.6091 BFGS: 295 18:48:45 -1239.469169 39.3686 BFGS: 296 18:48:46 -1240.056265 39.3056 BFGS: 297 18:48:47 -1240.636760 39.0717 BFGS: 298 18:48:48 -1241.211908 38.9040 BFGS: 299 18:48:48 -1241.781824 38.6724 BFGS: 300 18:48:50 -1242.347739 38.4310 BFGS: 301 18:48:50 -1242.909648 38.1915 BFGS: 302 18:48:52 -1243.468559 37.8959 BFGS: 303 18:48:53 -1244.024756 37.6387 BFGS: 304 18:48:58 -1244.578613 37.3082 BFGS: 305 18:48:58 -1245.130953 37.0303 BFGS: 306 18:49:00 -1245.681934 36.6846 BFGS: 307 18:49:01 -1246.232472 36.3719 BFGS: 308 18:49:02 -1246.782449 36.0264 BFGS: 309 18:49:03 -1247.332525 35.6852 BFGS: 310 18:49:03 -1247.882655 35.3312 BFGS: 311 18:49:04 -1248.432844 34.9746 BFGS: 312 18:49:05 -1248.983103 34.6091 BFGS: 313 18:49:06 -1249.533378 34.2408 BFGS: 314 18:49:07 -1250.083332 33.8618 BFGS: 315 18:49:08 -1250.633049 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33.2594 BFGS: 666 18:55:11 -1530.601869 32.6481 BFGS: 667 18:55:11 -1531.273805 31.9487 BFGS: 668 18:55:12 -1532.002714 31.2696 BFGS: 669 18:55:13 -1532.699688 30.4944 BFGS: 670 18:55:14 -1533.451130 29.7776 BFGS: 671 18:55:15 -1534.197687 28.9534 BFGS: 672 18:55:16 -1534.972872 28.1645 BFGS: 673 18:55:16 -1535.767063 27.3161 BFGS: 674 18:55:16 -1536.571916 26.4553 BFGS: 675 18:55:17 -1537.406828 25.6173 BFGS: 676 18:55:19 -1538.239399 24.7372 BFGS: 677 18:55:22 -1539.112958 23.9710 BFGS: 678 18:55:23 -1539.971503 23.2015 BFGS: 679 18:55:24 -1540.877365 22.6568 BFGS: 680 18:55:25 -1541.768241 23.2597 BFGS: 681 18:55:26 -1542.701796 23.8734 BFGS: 682 18:55:29 -1543.630885 24.4127 BFGS: 683 18:55:32 -1544.595134 24.7183 BFGS: 684 18:55:34 -1545.565631 24.6634 BFGS: 685 18:55:35 -1546.568212 24.7435 BFGS: 686 18:55:36 -1547.529549 26.0204 BFGS: 687 18:55:38 -1548.456168 27.3891 BFGS: 688 18:55:39 -1549.351016 28.6382 BFGS: 689 18:55:41 -1550.261672 29.6688 BFGS: 690 18:55:41 -1551.198853 30.4945 BFGS: 691 18:55:42 -1552.245540 30.9109 BFGS: 692 18:55:42 -1553.373946 31.1904 BFGS: 693 18:55:42 -1554.568225 30.9427 BFGS: 694 18:55:44 -1555.726080 30.9783 BFGS: 695 18:55:44 -1556.795073 30.5597 BFGS: 696 18:55:46 -1557.901992 30.5679 BFGS: 697 18:55:47 -1558.948305 29.8347 BFGS: 698 18:55:48 -1560.062026 29.8117 BFGS: 699 18:55:49 -1561.070609 28.5092 BFGS: 700 18:55:49 -1562.156760 28.1820 BFGS: 701 18:55:50 -1563.125095 26.1606 BFGS: 702 18:55:51 -1564.210304 24.8285 BFGS: 703 18:55:53 -1565.264979 21.9196 BFGS: 704 18:55:54 -1566.455101 21.6314 BFGS: 705 18:55:55 -1567.509035 20.6683 BFGS: 706 18:55:55 -1568.453046 19.2890 BFGS: 707 18:55:55 -1569.159493 18.1312 BFGS: 708 18:55:56 -1569.724044 17.4029 BFGS: 709 18:55:57 -1570.191636 17.4610 BFGS: 710 18:55:58 -1570.606066 17.6096 BFGS: 711 18:55:59 -1570.983856 18.4693 BFGS: 712 18:56:00 -1571.325817 18.3609 BFGS: 713 18:56:01 -1571.640219 18.4784 BFGS: 714 18:56:02 -1571.928630 18.1062 BFGS: 715 18:56:03 -1572.199100 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15.1464 BFGS: 741 18:56:35 -1577.952006 15.2976 BFGS: 742 18:56:36 -1578.183471 15.4284 BFGS: 743 18:56:37 -1578.416947 15.5837 BFGS: 744 18:56:38 -1578.652176 15.7279 BFGS: 745 18:56:40 -1578.889339 15.8874 BFGS: 746 18:56:42 -1579.128223 16.0453 BFGS: 747 18:56:43 -1579.369292 16.2175 BFGS: 748 18:56:44 -1579.612076 16.3868 BFGS: 749 18:56:44 -1579.857411 16.5696 BFGS: 750 18:56:45 -1580.104222 16.7472 BFGS: 751 18:56:46 -1580.353787 16.9360 BFGS: 752 18:56:47 -1580.604443 17.1223 BFGS: 753 18:56:47 -1580.857553 17.3174 BFGS: 754 18:56:48 -1581.112005 17.5002 BFGS: 755 18:56:49 -1581.369360 17.6923 BFGS: 756 18:56:49 -1581.626866 17.8716 BFGS: 757 18:56:51 -1581.887743 18.0525 BFGS: 758 18:56:52 -1582.148311 18.2248 BFGS: 759 18:56:52 -1582.412572 18.3849 BFGS: 760 18:56:53 -1582.676006 18.5433 BFGS: 761 18:56:54 -1582.943611 18.6819 BFGS: 762 18:56:55 -1583.209510 18.8229 BFGS: 763 18:56:56 -1583.480570 18.9314 BFGS: 764 18:56:56 -1583.749027 19.0533 BFGS: 765 18:56:58 -1584.023976 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-2450.479141 13.7191 BFGS: 2014 19:30:16 -2450.651550 13.4901 BFGS: 2015 19:30:17 -2450.820839 13.2636 BFGS: 2016 19:30:21 -2450.987745 13.0348 BFGS: 2017 19:30:25 -2451.151788 12.8111 BFGS: 2018 19:30:27 -2451.313305 12.5835 BFGS: 2019 19:30:32 -2451.472679 12.3665 BFGS: 2020 19:30:34 -2451.630568 12.1417 BFGS: 2021 19:30:37 -2451.786209 11.9273 BFGS: 2022 19:30:39 -2451.940887 11.7085 BFGS: 2023 19:30:44 -2452.093644 11.4991 BFGS: 2024 19:30:45 -2452.245997 11.4194 BFGS: 2025 19:30:47 -2452.396635 11.5029 BFGS: 2026 19:30:49 -2452.547600 11.5898 BFGS: 2027 19:30:52 -2452.697038 11.6736 BFGS: 2028 19:30:55 -2452.846822 11.7595 BFGS: 2029 19:30:58 -2452.996247 11.8475 BFGS: 2030 19:31:01 -2453.145641 11.9308 BFGS: 2031 19:31:03 -2453.295618 12.0236 BFGS: 2032 19:31:04 -2453.445368 12.1044 BFGS: 2033 19:31:08 -2453.596627 12.2014 BFGS: 2034 19:31:09 -2453.747507 12.2802 BFGS: 2035 19:31:11 -2453.901239 12.3833 BFGS: 2036 19:31:13 -2454.054285 12.4576 BFGS: 2037 19:31:16 -2454.212475 12.5681 BFGS: 2038 19:31:20 -2454.369511 12.6354 BFGS: 2039 19:31:20 -2454.535557 12.7549 BFGS: 2040 19:31:23 -2454.700429 12.8178 BFGS: 2041 19:31:28 -2454.880716 12.9412 BFGS: 2042 19:31:30 -2455.060973 13.0482 BFGS: 2043 19:31:32 -2455.270342 13.1758 BFGS: 2044 19:31:35 -2455.481254 13.2699 BFGS: 2045 19:31:38 -2455.752094 13.4866 BFGS: 2046 19:31:41 -2456.033328 13.9948 BFGS: 2047 19:31:43 -2456.425377 14.6197 BFGS: 2048 19:31:47 -2456.811249 14.9700 BFGS: 2049 19:31:50 -2457.069601 14.9309 BFGS: 2050 19:31:52 -2457.299521 14.6940 BFGS: 2051 19:31:54 -2457.514106 14.5063 BFGS: 2052 19:31:55 -2457.713012 14.3293 BFGS: 2053 19:31:59 -2457.922054 14.2072 BFGS: 2054 19:32:01 -2458.110312 14.1149 BFGS: 2055 19:32:02 -2458.315915 14.0588 BFGS: 2056 19:32:06 -2458.499772 14.0241 BFGS: 2057 19:32:09 -2458.705843 14.0138 BFGS: 2058 19:32:10 -2458.902170 14.0121 BFGS: 2059 19:32:13 -2459.140570 14.0173 BFGS: 2060 19:32:16 -2459.409653 13.9895 BFGS: 2061 19:32:18 -2459.677888 13.9258 BFGS: 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-2462.842743 14.8272 BFGS: 2087 19:33:23 -2462.931062 14.7154 BFGS: 2088 19:33:25 -2463.020814 14.6552 BFGS: 2089 19:33:27 -2463.111473 14.6482 BFGS: 2090 19:33:29 -2463.202471 14.6720 BFGS: 2091 19:33:31 -2463.292876 14.7252 BFGS: 2092 19:33:32 -2463.381936 14.7920 BFGS: 2093 19:33:36 -2463.469225 14.8770 BFGS: 2094 19:33:37 -2463.554059 14.9624 BFGS: 2095 19:33:39 -2463.636770 15.0555 BFGS: 2096 19:33:41 -2463.717160 15.1366 BFGS: 2097 19:33:41 -2463.795409 15.2095 BFGS: 2098 19:33:42 -2463.871825 15.2688 BFGS: 2099 19:33:43 -2463.946540 15.3131 BFGS: 2100 19:33:44 -2464.020148 15.3389 BFGS: 2101 19:33:45 -2464.092891 15.3473 BFGS: 2102 19:33:46 -2464.164911 15.3352 BFGS: 2103 19:33:48 -2464.236501 15.3020 BFGS: 2104 19:33:49 -2464.307741 15.2478 BFGS: 2105 19:33:50 -2464.378739 15.1714 BFGS: 2106 19:33:53 -2464.449516 15.0737 BFGS: 2107 19:33:54 -2464.520163 14.9563 BFGS: 2108 19:33:56 -2464.590655 14.8183 BFGS: 2109 19:33:59 -2464.660693 14.6632 BFGS: 2110 19:34:01 -2464.730522 14.4889 BFGS: 2111 19:34:05 -2464.799816 14.2997 BFGS: 2112 19:34:09 -2464.868723 14.0929 BFGS: 2113 19:34:10 -2464.937025 13.8721 BFGS: 2114 19:34:12 -2465.004573 13.6366 BFGS: 2115 19:34:13 -2465.071146 13.3918 BFGS: 2116 19:34:16 -2465.136628 13.1287 BFGS: 2117 19:34:18 -2465.200945 12.8627 BFGS: 2118 19:34:20 -2465.263667 12.5864 BFGS: 2119 19:34:22 -2465.324778 12.3054 BFGS: 2120 19:34:23 -2465.383904 12.0194 BFGS: 2121 19:34:25 -2465.441180 11.7387 BFGS: 2122 19:34:27 -2465.496748 11.4623 BFGS: 2123 19:34:28 -2465.550858 11.1979 BFGS: 2124 19:34:30 -2465.603972 10.9532 BFGS: 2125 19:34:33 -2465.656899 10.7372 BFGS: 2126 19:34:35 -2465.711281 10.5747 BFGS: 2127 19:34:36 -2465.769774 10.4935 BFGS: 2128 19:34:40 -2465.836287 10.5609 BFGS: 2129 19:34:43 -2465.915736 10.8836 BFGS: 2130 19:34:45 -2466.003034 11.5853 BFGS: 2131 19:34:47 -2466.093536 12.6346 BFGS: 2132 19:34:48 -2466.175908 13.7320 BFGS: 2133 19:34:51 -2466.250280 14.5787 BFGS: 2134 19:34:54 -2466.295810 14.8542 BFGS: 2135 19:34:55 -2466.336603 14.9953 BFGS: 2136 19:34:59 -2466.375788 15.0884 BFGS: 2137 19:35:00 -2466.414762 15.1596 BFGS: 2138 19:35:02 -2466.453615 15.2185 BFGS: 2139 19:35:03 -2466.492977 15.2670 BFGS: 2140 19:35:05 -2466.532695 15.3114 BFGS: 2141 19:35:07 -2466.573070 15.3440 BFGS: 2142 19:35:09 -2466.613977 15.3688 BFGS: 2143 19:35:12 -2466.655292 15.3816 BFGS: 2144 19:35:16 -2466.697079 15.3834 BFGS: 2145 19:35:19 -2466.739243 15.3694 BFGS: 2146 19:35:20 -2466.781783 15.3433 BFGS: 2147 19:35:21 -2466.824742 15.3023 BFGS: 2148 19:35:23 -2466.868165 15.2470 BFGS: 2149 19:35:25 -2466.912119 15.1751 BFGS: 2150 19:35:26 -2466.956776 15.0882 BFGS: 2151 19:35:29 -2467.001938 14.9853 BFGS: 2152 19:35:33 -2467.048032 14.8669 BFGS: 2153 19:35:37 -2467.094690 14.7325 BFGS: 2154 19:35:38 -2467.142378 14.5842 BFGS: 2155 19:35:41 -2467.190767 14.4209 BFGS: 2156 19:35:45 -2467.240118 14.2443 BFGS: 2157 19:35:48 -2467.290347 14.0584 BFGS: 2158 19:35:49 -2467.341596 13.8567 BFGS: 2159 19:35:49 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0.9742 BFGS: 2634 19:51:11 -2485.164049 1.0537 BFGS: 2635 19:51:15 -2485.164238 1.0641 BFGS: 2636 19:51:16 -2485.164434 1.0737 BFGS: 2637 19:51:18 -2485.164459 1.0702 BFGS: 2638 19:51:20 -2485.164488 1.0698 BFGS: 2639 19:51:21 -2485.164500 1.0694 BFGS: 2640 19:51:23 -2485.164514 1.0710 BFGS: 2641 19:51:25 -2485.164519 1.0727 BFGS: 2642 19:51:28 -2485.164524 1.0742 BFGS: 2643 19:51:30 -2485.164528 1.0763 BFGS: 2644 19:51:32 -2485.164532 1.0780 BFGS: 2645 19:51:36 -2485.164537 1.0804 BFGS: 2646 19:51:38 -2485.164543 1.0832 BFGS: 2647 19:51:40 -2485.164556 1.0881 BFGS: 2648 19:51:41 -2485.164583 1.0961 BFGS: 2649 19:51:42 -2485.164640 1.1090 BFGS: 2650 19:51:43 -2485.164758 1.1272 BFGS: 2651 19:51:44 -2485.165000 1.1495 BFGS: 2652 19:51:47 -2485.165489 1.1698 BFGS: 2653 19:51:47 -2485.166435 1.1738 BFGS: 2654 19:51:51 -2485.168112 1.1368 BFGS: 2655 19:51:52 -2485.169812 1.0773 BFGS: 2656 19:51:54 -2485.171211 1.0250 BFGS: 2657 19:51:56 -2485.172462 0.9838 BFGS: 2658 19:51:59 -2485.173577 0.9477 BFGS: 2659 19:52:02 -2485.174557 0.9202 BFGS: 2660 19:52:03 -2485.175395 0.9008 BFGS: 2661 19:52:05 -2485.176081 0.8839 BFGS: 2662 19:52:11 -2485.176610 0.8739 BFGS: 2663 19:52:15 -2485.176971 0.8701 BFGS: 2664 19:52:17 -2485.177145 0.8756 BFGS: 2665 19:52:20 -2485.177173 0.8833 BFGS: 2666 19:52:22 -2485.177208 0.8986 BFGS: 2667 19:52:25 -2485.177215 0.9012 BFGS: 2668 19:52:29 -2485.177219 0.9004 BFGS: 2669 19:52:29 -2485.177222 0.8979 BFGS: 2670 19:52:31 -2485.177224 0.8931 BFGS: 2671 19:52:33 -2485.177224 0.8905 BFGS: 2672 19:52:35 -2485.177225 0.8876 BFGS: 2673 19:52:37 -2485.177225 0.8869 BFGS: 2674 19:52:38 -2485.177226 0.8860 BFGS: 2675 19:52:40 -2485.177226 0.8860 BFGS: 2676 19:52:41 -2485.177226 0.8860 BFGS: 2677 19:52:45 -2485.177226 0.8861 BFGS: 2678 19:52:46 -2485.177226 0.8861 BFGS: 2679 19:52:47 -2485.177226 0.8861 BFGS: 2680 19:52:48 -2485.177226 0.8861 BFGS: 2681 19:52:49 -2485.177226 0.8861 BFGS: 2682 19:52:50 -2485.177226 0.8862 BFGS: 2683 19:52:51 -2485.177226 0.8862 BFGS: 2684 19:52:54 -2485.177226 0.8863 BFGS: 2685 19:53:00 -2485.177226 0.8863 BFGS: 2686 19:53:03 -2485.177226 0.8863 BFGS: 2687 19:53:07 -2485.177226 0.8863 BFGS: 2688 19:53:10 -2485.177226 0.8863 BFGS: 2689 19:53:12 -2485.177226 0.8862 BFGS: 2690 19:53:16 -2485.177226 0.8862 BFGS: 2691 19:53:18 -2485.177226 0.8861 BFGS: 2692 19:53:19 -2485.177226 0.8859 BFGS: 2693 19:53:20 -2485.177226 0.8856 BFGS: 2694 19:53:23 -2485.177226 0.8851 BFGS: 2695 19:53:24 -2485.177226 0.8843 BFGS: 2696 19:53:26 -2485.177227 0.8831 BFGS: 2697 19:53:29 -2485.177229 0.8814 BFGS: 2698 19:53:32 -2485.177233 0.8789 BFGS: 2699 19:53:33 -2485.177244 0.8758 BFGS: 2700 19:53:34 -2485.177270 0.8721 BFGS: 2701 19:53:35 -2485.177334 0.8686 BFGS: 2702 19:53:36 -2485.177489 0.8668 BFGS: 2703 19:53:38 -2485.177866 0.8694 BFGS: 2704 19:53:40 -2485.178770 0.8807 BFGS: 2705 19:53:42 -2485.180903 0.9043 BFGS: 2706 19:53:43 -2485.185714 0.9351 BFGS: 2707 19:53:47 -2485.194351 1.0800 BFGS: 2708 19:53:48 -2485.201800 1.1321 BFGS: 2709 19:53:49 -2485.208849 1.1112 BFGS: 2710 19:53:52 -2485.215668 1.0386 BFGS: 2711 19:53:55 -2485.222016 0.9336 BFGS: 2712 19:53:56 -2485.227740 0.8006 BFGS: 2713 19:53:57 -2485.232625 0.6464 BFGS: 2714 19:53:59 -2485.236473 0.4773 BFGS: 2715 19:54:01 -2485.239116 0.2949 BFGS: 2716 19:54:02 -2485.240460 0.1016 BFGS: 2717 19:54:03 -2485.240564 0.0329 BFGS: 2718 19:54:06 -2485.240573 0.0171 BFGS: 2719 19:54:07 -2485.240579 0.0035 BFGS: 2720 19:54:09 -2485.240579 0.0016 BFGS: 2721 19:54:13 -2485.240579 0.0010 BFGS: 2722 19:54:15 -2485.240579 0.0003 BFGS: 2723 19:54:16 -2485.240579 0.0001 BFGS: 2724 19:54:19 -2485.240579 0.0000 BFGS: 2725 19:54:20 -2485.240579 0.0000 BFGS: 2726 19:54:23 -2485.240579 0.0000 BFGS: 2727 19:54:28 -2485.240579 0.0000 BFGS: 2728 19:54:30 -2485.240579 0.0000 BFGS: 2729 19:54:31 -2485.240579 0.0000 BFGS: 2730 19:54:32 -2485.240579 0.0000 BFGS: 2731 19:54:34 -2485.240579 0.0000 BFGS: 2732 19:54:35 -2485.240579 0.0000 BFGS: 2733 19:54:37 -2485.240579 0.0000 BFGS: 2734 19:54:39 -2485.240579 0.0000 BFGS: 2735 19:54:41 -2485.240579 0.0000 BFGS: 2736 19:54:43 -2485.240579 0.0000 BFGS: 2737 19:54:45 -2485.240579 0.0000 Minimization converged after 2737 steps. Maximum force component: 1.1442742798325852e-08 eV/Angstrom Maximum stress component: 2.729054026852985e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.87810441 0.98838227 0.70469068] [0.12189559 0.01161773 0.29530932] [0.62210788 0.62281032 0.23653826] [0.37789212 0.37718968 0.76346174] [0.09958451 0.22784548 0.76441634] [0.90041549 0.77215452 0.23558366] [0.35753316 0.70886095 0.51880748] [0.64246684 0.29113905 0.48119252] [0.16454749 0.30231674 0.98602381] [0.83545251 0.69768326 0.01397619] [0.67631263 0.1696819 0.7746397 ] [0.32368737 0.8303181 0.2253603 ] [0.52277985 0.6499666 0.96641472] [0.47722015 0.3500334 0.03358528] [0.13924228 0.2515534 0.46573131] [0.86075772 0.7484466 0.53426869] [0.51771397 0.47254718 0.87876753] [0.48228603 0.52745282 0.12123247] [0.9941906 0.49730349 0.59289811] [0.0058094 0.50269651 0.40710189] [0.47460415 0.15318648 0.10590625] [0.52539585 0.84681352 0.89409375] [0.04235779 0.50600035 0.65552576] [0.95764221 0.49399965 0.34447424] [0.49165416 0.31417459 0.16609177] [0.50834584 0.68582541 0.83390823] [0.03734668 0.93368999 0.61452829] [0.96265332 0.06631001 0.38547171] [0.99823877 0.68323096 0.84922182] [0.00176123 0.31676904 0.15077818] [0.55048166 0.53310946 0.13061381] [0.44951834 0.46689054 0.86938619] [0.0245722 0.30549041 0.64498156] [0.9754278 0.69450959 0.35501844] [0.46771565 0.76492141 0.18366901] [0.53228435 0.23507859 0.81633099] [0.95285225 0.2209543 0.71616475] [0.04714775 0.7790457 0.28383525] [0.44663309 0.95805703 0.12345552] [0.55336691 0.04194297 0.87654448] [0.00420518 0.763555 0.70228111] [0.99579482 0.236445 0.29771889] [0.38026552 0.43649163 0.26930288] [0.61973448 0.56350837 0.73069712] [0.60553109 0.14080116 0.19309939] [0.39446891 0.85919884 0.80690061] [0.89571365 0.14325311 0.00874943] [0.10428635 0.85674689 0.99125057] [0.37436208 0.17744767 0.44477708] [0.62563792 0.82255233 0.55522292] [0.1723295 0.6273114 0.57273136] [0.8276705 0.3726886 0.42726864] [0.37536325 0.24541473 0.06983608] [0.62463675 0.75458527 0.93016392] [0.14109049 0.50560229 0.32258141] [0.85890951 0.49439771 0.67741859]] cellpar = Cell([[8.403272831068866, 0.9289634258273018, 1.456985542030013], [0.8921301436594913, 2.365412660652563, -0.8855908411718574], [2.420753859260488, 0.03977406111842931, 3.354633654050962]]) forces = [[ 1.85128038e-10 1.62214847e-10 4.68755639e-09] [-1.85128038e-10 -1.62214847e-10 -4.68755639e-09] [ 1.36300666e-09 5.74140607e-09 -3.27373550e-09] [-1.36300666e-09 -5.74140607e-09 3.27373550e-09] [ 3.04730008e-09 -2.44256893e-09 9.74766565e-09] [-3.04730008e-09 2.44256893e-09 -9.74766565e-09] [ 9.91344843e-10 2.32691677e-09 -2.79555623e-09] [-9.91344843e-10 -2.32691677e-09 2.79555623e-09] [-3.74723372e-09 -6.87545740e-09 -6.71164380e-09] [ 3.74723372e-09 6.87545740e-09 6.71164380e-09] [-3.42513508e-09 5.68062361e-09 -6.42894848e-10] [ 3.42513508e-09 -5.68062361e-09 6.42894848e-10] [ 1.15956076e-09 2.80597202e-10 -4.40794203e-09] [-1.15956076e-09 -2.80597202e-10 4.40794203e-09] [-7.28344986e-10 -1.14979842e-10 -2.90613722e-09] [ 7.28344986e-10 1.14979842e-10 2.90613722e-09] [ 3.75443865e-09 -6.54786467e-10 -9.97931733e-11] [-3.75443865e-09 6.54786467e-10 9.97931733e-11] [ 3.86114883e-09 -4.84973245e-09 -1.89931447e-10] [-3.86114883e-09 4.84973245e-09 1.89931447e-10] [ 1.81328724e-09 3.38303664e-09 8.54259260e-09] [-1.81328724e-09 -3.38303664e-09 -8.54259260e-09] [ 2.76691842e-09 -4.77269251e-10 -2.10622673e-09] [-2.76691842e-09 4.77269251e-10 2.10622673e-09] [-2.73181675e-09 -1.63238095e-09 8.20419109e-10] [ 2.73181675e-09 1.63238095e-09 -8.20419109e-10] [-6.28143125e-10 3.59863918e-09 -4.99362504e-11] [ 6.28143125e-10 -3.59863918e-09 4.99362504e-11] [ 1.15067046e-09 1.56992560e-09 -8.54556964e-11] [-1.15067046e-09 -1.56992560e-09 8.54556964e-11] [ 4.05034981e-09 -1.48921969e-09 2.96055941e-10] [-4.05034981e-09 1.48921969e-09 -2.96055941e-10] [-1.30161623e-09 8.11373561e-09 -5.60362821e-09] [ 1.30161623e-09 -8.11373561e-09 5.60362821e-09] [-7.18255725e-10 3.37374764e-09 7.52762347e-09] [ 7.18255725e-10 -3.37374764e-09 -7.52762347e-09] [-1.95411511e-09 -3.01514503e-09 3.86450909e-09] [ 1.95411511e-09 3.01514503e-09 -3.86450909e-09] [ 5.30279729e-09 -8.52546361e-10 6.06961266e-09] [-5.30279729e-09 8.52546361e-10 -6.06961266e-09] [ 1.53054128e-09 -2.70311989e-09 -6.03887117e-10] [-1.53054128e-09 2.70311989e-09 6.03887117e-10] [ 3.31720088e-09 -1.77541383e-09 -3.29471523e-10] [-3.31720088e-09 1.77541383e-09 3.29471523e-10] [ 3.20117094e-09 -6.12371276e-09 4.17569187e-09] [-3.20117094e-09 6.12371276e-09 -4.17569187e-09] [ 1.62834886e-09 -5.00758468e-09 -3.45906702e-11] [-1.62834886e-09 5.00758468e-09 3.45906702e-11] [-1.02783296e-09 -1.25201123e-09 -2.82095513e-09] [ 1.02783296e-09 1.25201123e-09 2.82095513e-09] [-5.32229495e-09 5.09308770e-09 2.91378646e-09] [ 5.32229495e-09 -5.09308770e-09 -2.91378646e-09] [-1.39365400e-09 9.17969805e-09 -8.35390987e-09] [ 1.39365400e-09 -9.17969805e-09 8.35390987e-09] [ 4.50777055e-09 -4.70640358e-09 1.14427428e-08] [-4.50777055e-09 4.70640358e-09 -1.14427428e-08]] stress = [ 2.41178050e-10 -9.58009028e-11 2.72905403e-10 -1.08976395e-10 8.21437932e-11 2.05488853e-10] energy per atom = -44.37929604946209 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0