element(s): ['C', 'H', 'O', 'V'] AFLOW prototype label: A2B10C10D_mP92_14_2e_10e_10e_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', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.0863', '0.59490399', '0.92921392', '151.7662', '0.49283921', '0.80991102', '0.66346583', '0.34512318', '0.75920984', '0.45005685', '0.24265022', '0.52653907', '0.59777798', '0.27114884', '0.68895441', '0.58274004', '0.096895108', '0.8956352', '0.33678916', '0.98072709', '0.043259974', '0.2269604', '0.69264374', '0.45461254', '0.7341738', '0.80597997', '0.52486786', '0.92801431', '0.055925791', '0.8116558', '0.98966382', '0.046368205', '0.75539546', '0.092218962', '0.8359781', '0.5925701', '0.67995626', '0.61946333', '0.63847658', '0.44792701', '0.68100799', '0.91874219', '0.60886945', '0.41269629', '0.72132377', '0.43237655', '0.17538957', '0.75926384', '0.31141083', '0.65329814', '0.84500034', '0.77934367', '0.45236438', '0.81506044', '0.71183054', '0.70837594', '0.61685095', '0.58610624', '0.97622902', '0.75945891', '0.96340506', '0.71791261', '0.54824993', '0.79202846', '0.036036332', '0.96749657', '0.322675', '0.1747495', '0.61799084', '0.51457088', '0.69326643', '0.76532575', '0.68165194'] 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', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V'] representative atom coordinates = [[0.50716079 0.80991102 0.82937338] [0.65487682 0.75920984 0.89506633] [0.75734978 0.52653907 0.64487224] [0.72885116 0.68895441 0.6884088 ] [0.90310489 0.8956352 0.76010595] [0.01927291 0.04325997 0.75376669] [0.30735626 0.45461254 0.95846994] [0.19402003 0.52486786 0.87796566] [0.94407421 0.8116558 0.06626197] [0.95363179 0.75539546 0.95414924] [0.1640219 0.5925701 0.15602184] [0.38053667 0.63847658 0.17153632] [0.31899201 0.91874219 0.07213854] [0.58730371 0.72132377 0.98031974] [0.82461043 0.75926384 0.86397874] [0.34670186 0.84500034 0.87395447] [0.54763562 0.81506044 0.74053384] [0.29162406 0.61685095 0.1222697 ] [0.02377098 0.75945891 0.01282396] [0.28208739 0.54824993 0.92588415] [0.96396367 0.96749657 0.71336133] [0.8252505 0.61799084 0.66017862] [0.30673357 0.76532575 0.01161449]] spacegroup = 14 cell = [[7.1738, 0, 0], [0, 8.9749, 0], [1.4206395396359, 0, 13.946229664623]] ========================================= Step Time Energy fmax BFGS: 0 14:01:20 -4.467016 834.3276 BFGS: 1 14:01:20 -242.464914 351.5502 BFGS: 2 14:01:20 -290.678555 370.9664 BFGS: 3 14:01:21 -317.353056 338.6427 BFGS: 4 14:01:21 -345.807011 302.7281 BFGS: 5 14:01:21 -373.734549 255.8692 BFGS: 6 14:01:22 -410.167209 187.4621 BFGS: 7 14:01:22 -427.499329 153.4569 BFGS: 8 14:01:23 -441.258733 127.2501 BFGS: 9 14:01:23 -451.750821 106.3015 BFGS: 10 14:01:23 -460.511118 88.3084 BFGS: 11 14:01:24 -467.993058 73.4202 BFGS: 12 14:01:25 -475.006293 60.4580 BFGS: 13 14:01:26 -481.293788 48.6090 BFGS: 14 14:01:27 -487.436603 38.2191 BFGS: 15 14:01:27 -493.113275 30.1268 BFGS: 16 14:01:27 -499.020026 23.3974 BFGS: 17 14:01:28 -504.765028 18.0709 BFGS: 18 14:01:29 -510.507817 13.6469 BFGS: 19 14:01:29 -516.066001 13.6749 BFGS: 20 14:01:30 -521.235521 11.1811 BFGS: 21 14:01:31 -525.882317 12.3485 BFGS: 22 14:01:31 -530.324491 15.5814 BFGS: 23 14:01:32 -535.238413 19.5801 BFGS: 24 14:01:32 -540.177945 23.4085 BFGS: 25 14:01:33 -544.347045 22.8576 BFGS: 26 14:01:33 -549.011366 23.4105 BFGS: 27 14:01:34 -553.972100 22.3517 BFGS: 28 14:01:34 -558.905981 20.5324 BFGS: 29 14:01:35 -563.834723 18.1144 BFGS: 30 14:01:35 -568.685922 15.1905 BFGS: 31 14:01:36 -573.292814 16.0295 BFGS: 32 14:01:36 -577.959522 16.5472 BFGS: 33 14:01:37 -582.599428 18.0425 BFGS: 34 14:01:37 -587.267043 19.8100 BFGS: 35 14:01:38 -591.880495 21.9172 BFGS: 36 14:01:39 -596.492778 24.2544 BFGS: 37 14:01:40 -601.169836 27.2018 BFGS: 38 14:01:40 -605.778561 29.2534 BFGS: 39 14:01:41 -610.293003 32.6283 BFGS: 40 14:01:41 -614.626254 33.2294 BFGS: 41 14:01:42 -619.035431 34.2857 BFGS: 42 14:01:42 -623.522124 35.4231 BFGS: 43 14:01:43 -627.868426 36.6584 BFGS: 44 14:01:43 -632.244567 40.4777 BFGS: 45 14:01:44 -636.669330 41.6145 BFGS: 46 14:01:45 -641.123026 42.9702 BFGS: 47 14:01:46 -645.569957 43.9470 BFGS: 48 14:01:46 -649.989443 44.7762 BFGS: 49 14:01:47 -654.382247 45.4131 BFGS: 50 14:01:48 -658.746317 45.7929 BFGS: 51 14:01:48 -663.120846 46.0057 BFGS: 52 14:01:49 -667.533580 46.1005 BFGS: 53 14:01:50 -671.944109 45.9327 BFGS: 54 14:01:50 -676.343166 45.6070 BFGS: 55 14:01:51 -680.729139 45.0021 BFGS: 56 14:01:51 -685.089843 44.1745 BFGS: 57 14:01:52 -689.448775 43.3146 BFGS: 58 14:01:53 -693.717845 44.8928 BFGS: 59 14:01:53 -697.982073 42.0226 BFGS: 60 14:01:54 -702.258131 41.3129 BFGS: 61 14:01:55 -706.549497 40.1602 BFGS: 62 14:01:56 -710.909065 38.0141 BFGS: 63 14:01:56 -715.272779 35.7518 BFGS: 64 14:01:57 -719.643951 33.1208 BFGS: 65 14:01:57 -724.008538 30.2584 BFGS: 66 14:01:58 -728.368136 27.2913 BFGS: 67 14:01:58 -732.714296 24.3501 BFGS: 68 14:01:59 -737.026136 25.1803 BFGS: 69 14:02:00 -741.237506 25.5253 BFGS: 70 14:02:01 -745.303717 24.5287 BFGS: 71 14:02:02 -749.238216 24.5066 BFGS: 72 14:02:02 -753.123092 24.2025 BFGS: 73 14:02:03 -756.906968 24.6170 BFGS: 74 14:02:04 -760.692053 24.8082 BFGS: 75 14:02:04 -764.389025 23.8891 BFGS: 76 14:02:05 -768.060032 24.3563 BFGS: 77 14:02:05 -771.679251 23.7899 BFGS: 78 14:02:06 -775.306159 22.9968 BFGS: 79 14:02:06 -778.910688 22.9145 BFGS: 80 14:02:07 -782.540487 22.2568 BFGS: 81 14:02:07 -786.189869 21.6415 BFGS: 82 14:02:07 -789.860813 21.0855 BFGS: 83 14:02:08 -793.557152 20.6372 BFGS: 84 14:02:08 -797.283052 20.4748 BFGS: 85 14:02:09 -801.020635 20.2906 BFGS: 86 14:02:09 -804.782676 20.0765 BFGS: 87 14:02:10 -808.554754 20.1047 BFGS: 88 14:02:10 -812.329050 21.2423 BFGS: 89 14:02:11 -816.133886 22.3306 BFGS: 90 14:02:11 -819.930263 23.5610 BFGS: 91 14:02:11 -823.744172 24.8592 BFGS: 92 14:02:12 -827.552001 26.2549 BFGS: 93 14:02:12 -831.363300 27.7171 BFGS: 94 14:02:13 -835.147274 29.1741 BFGS: 95 14:02:13 -838.910456 30.5437 BFGS: 96 14:02:14 -842.603238 31.5634 BFGS: 97 14:02:14 -846.219512 32.0533 BFGS: 98 14:02:14 -849.746808 32.0107 BFGS: 99 14:02:15 -853.221989 31.6407 BFGS: 100 14:02:15 -856.665855 31.2158 BFGS: 101 14:02:16 -860.118632 30.8046 BFGS: 102 14:02:16 -863.579582 30.4210 BFGS: 103 14:02:16 -867.050734 30.0353 BFGS: 104 14:02:17 -870.512087 29.6349 BFGS: 105 14:02:17 -873.933618 29.1668 BFGS: 106 14:02:18 -877.314618 28.7421 BFGS: 107 14:02:18 -880.591933 28.1823 BFGS: 108 14:02:19 -883.791896 27.7448 BFGS: 109 14:02:19 -886.931844 27.2113 BFGS: 110 14:02:20 -890.027593 26.6861 BFGS: 111 14:02:20 -893.153621 26.1698 BFGS: 112 14:02:20 -896.276544 25.6084 BFGS: 113 14:02:21 -899.413911 25.0615 BFGS: 114 14:02:21 -902.546099 24.5171 BFGS: 115 14:02:22 -905.654026 24.0296 BFGS: 116 14:02:22 -908.728096 23.4913 BFGS: 117 14:02:23 -911.773021 23.1703 BFGS: 118 14:02:24 -914.755694 22.6878 BFGS: 119 14:02:24 -917.704763 22.4046 BFGS: 120 14:02:24 -920.595032 22.1519 BFGS: 121 14:02:25 -923.463265 21.9659 BFGS: 122 14:02:25 -926.328983 21.8409 BFGS: 123 14:02:26 -929.272888 21.7548 BFGS: 124 14:02:26 -932.367563 22.0783 BFGS: 125 14:02:26 -935.327474 22.1469 BFGS: 126 14:02:27 -938.986278 22.0699 BFGS: 127 14:02:27 -942.661798 22.1921 BFGS: 128 14:02:27 -946.414477 23.5806 BFGS: 129 14:02:28 -950.284185 24.9638 BFGS: 130 14:02:29 -954.225697 25.9696 BFGS: 131 14:02:29 -958.254135 27.3083 BFGS: 132 14:02:30 -962.248598 28.1165 BFGS: 133 14:02:31 -966.316298 29.3227 BFGS: 134 14:02:31 -970.387732 30.3712 BFGS: 135 14:02:32 -974.525916 31.4965 BFGS: 136 14:02:32 -978.674128 32.6276 BFGS: 137 14:02:33 -982.798612 33.7305 BFGS: 138 14:02:33 -986.674815 34.6456 BFGS: 139 14:02:33 -990.197253 35.1340 BFGS: 140 14:02:34 -993.314968 35.0795 BFGS: 141 14:02:34 -996.294625 34.9243 BFGS: 142 14:02:34 -999.107364 34.5957 BFGS: 143 14:02:35 -1001.848886 34.3691 BFGS: 144 14:02:35 -1004.539896 34.0710 BFGS: 145 14:02:36 -1007.207030 33.8656 BFGS: 146 14:02:36 -1009.872719 33.5999 BFGS: 147 14:02:36 -1012.549858 33.3031 BFGS: 148 14:02:37 -1015.244995 32.9704 BFGS: 149 14:02:37 -1017.964338 32.6321 BFGS: 150 14:02:38 -1020.738774 32.2819 BFGS: 151 14:02:38 -1023.538890 31.9699 BFGS: 152 14:02:39 -1026.440788 31.7496 BFGS: 153 14:02:39 -1029.387189 31.4975 BFGS: 154 14:02:39 -1032.511487 31.2807 BFGS: 155 14:02:40 -1035.625826 31.4049 BFGS: 156 14:02:40 -1038.589041 32.6044 BFGS: 157 14:02:41 -1041.292746 33.9242 BFGS: 158 14:02:41 -1043.895821 36.4919 BFGS: 159 14:02:42 -1046.500727 37.5829 BFGS: 160 14:02:42 -1049.125928 39.2874 BFGS: 161 14:02:43 -1051.776707 41.0865 BFGS: 162 14:02:43 -1054.446852 43.2769 BFGS: 163 14:02:44 -1057.148228 45.6497 BFGS: 164 14:02:44 -1059.908403 48.5893 BFGS: 165 14:02:44 -1062.714070 51.2106 BFGS: 166 14:02:44 -1065.583844 54.3257 BFGS: 167 14:02:45 -1068.411103 56.1537 BFGS: 168 14:02:45 -1071.297747 58.4210 BFGS: 169 14:02:46 -1074.092124 59.6051 BFGS: 170 14:02:46 -1076.954296 60.8998 BFGS: 171 14:02:47 -1079.718911 61.6438 BFGS: 172 14:02:47 -1082.514667 62.5000 BFGS: 173 14:02:48 -1085.262182 62.7117 BFGS: 174 14:02:48 -1088.020574 63.4272 BFGS: 175 14:02:49 -1090.771900 63.0915 BFGS: 176 14:02:50 -1093.565981 63.3780 BFGS: 177 14:02:50 -1096.368761 62.9429 BFGS: 178 14:02:51 -1099.206796 62.6329 BFGS: 179 14:02:51 -1102.035437 62.1280 BFGS: 180 14:02:52 -1104.856404 61.5384 BFGS: 181 14:02:52 -1107.616611 60.9430 BFGS: 182 14:02:52 -1110.262183 60.5233 BFGS: 183 14:02:53 -1112.759037 60.0373 BFGS: 184 14:02:53 -1115.071457 60.0374 BFGS: 185 14:02:53 -1117.368029 59.4524 BFGS: 186 14:02:54 -1119.674967 59.1683 BFGS: 187 14:02:54 -1122.074048 58.6608 BFGS: 188 14:02:54 -1124.514709 58.0951 BFGS: 189 14:02:54 -1126.987248 57.5671 BFGS: 190 14:02:55 -1129.466289 56.8830 BFGS: 191 14:02:55 -1131.953848 56.1698 BFGS: 192 14:02:55 -1134.426894 55.4161 BFGS: 193 14:02:56 -1136.877743 54.5619 BFGS: 194 14:02:56 -1139.286446 53.7166 BFGS: 195 14:02:57 -1141.624612 52.8294 BFGS: 196 14:02:57 -1143.712963 52.0509 BFGS: 197 14:02:58 -1146.496150 50.9396 BFGS: 198 14:02:58 -1149.017494 49.8069 BFGS: 199 14:02:59 -1151.611482 48.8179 BFGS: 200 14:03:00 -1154.352173 47.6574 BFGS: 201 14:03:00 -1157.253554 46.4001 BFGS: 202 14:03:00 -1160.353939 44.4590 BFGS: 203 14:03:01 -1163.538003 42.4782 BFGS: 204 14:03:02 -1166.554322 40.2462 BFGS: 205 14:03:02 -1169.254177 38.4891 BFGS: 206 14:03:03 -1171.470041 38.5338 BFGS: 207 14:03:04 -1173.622909 37.7519 BFGS: 208 14:03:04 -1175.694836 37.9239 BFGS: 209 14:03:04 -1177.843847 36.9530 BFGS: 210 14:03:05 -1179.929050 36.9816 BFGS: 211 14:03:06 -1182.018120 36.1311 BFGS: 212 14:03:06 -1184.074412 35.9064 BFGS: 213 14:03:07 -1186.005418 35.2311 BFGS: 214 14:03:07 -1187.972541 35.1006 BFGS: 215 14:03:08 -1189.650545 34.6722 BFGS: 216 14:03:08 -1191.453514 34.5070 BFGS: 217 14:03:09 -1193.133293 34.3274 BFGS: 218 14:03:09 -1194.835407 34.1691 BFGS: 219 14:03:10 -1196.487621 33.9996 BFGS: 220 14:03:10 -1198.144719 33.8769 BFGS: 221 14:03:11 -1199.780985 33.6809 BFGS: 222 14:03:11 -1201.428331 33.5335 BFGS: 223 14:03:12 -1203.079725 33.2667 BFGS: 224 14:03:12 -1204.767673 32.9750 BFGS: 225 14:03:13 -1206.528708 32.3730 BFGS: 226 14:03:13 -1208.219993 32.2106 BFGS: 227 14:03:14 -1209.942082 32.4959 BFGS: 228 14:03:14 -1211.680171 32.8148 BFGS: 229 14:03:14 -1213.419996 33.1154 BFGS: 230 14:03:15 -1215.167721 33.4252 BFGS: 231 14:03:15 -1216.917253 33.7050 BFGS: 232 14:03:15 -1218.671793 34.0015 BFGS: 233 14:03:16 -1220.422059 34.2380 BFGS: 234 14:03:16 -1222.172592 34.5180 BFGS: 235 14:03:17 -1223.901217 34.6907 BFGS: 236 14:03:17 -1225.617818 34.9454 BFGS: 237 14:03:17 -1227.281262 35.0322 BFGS: 238 14:03:18 -1228.936282 35.2426 BFGS: 239 14:03:18 -1230.508887 35.2806 BFGS: 240 14:03:19 -1232.078939 35.3706 BFGS: 241 14:03:19 -1233.568967 35.4512 BFGS: 242 14:03:19 -1235.046005 35.3919 BFGS: 243 14:03:20 -1236.472084 35.5193 BFGS: 244 14:03:20 -1237.873896 35.3628 BFGS: 245 14:03:20 -1239.250772 35.4765 BFGS: 246 14:03:21 -1240.599528 35.3360 BFGS: 247 14:03:21 -1241.935263 35.3254 BFGS: 248 14:03:22 -1243.250961 35.2373 BFGS: 249 14:03:22 -1244.555464 35.1375 BFGS: 250 14:03:23 -1245.849948 35.0285 BFGS: 251 14:03:23 -1247.134076 34.8890 BFGS: 252 14:03:24 -1248.418467 34.7205 BFGS: 253 14:03:25 -1249.698516 34.5441 BFGS: 254 14:03:26 -1250.973799 34.3861 BFGS: 255 14:03:26 -1252.249134 34.1109 BFGS: 256 14:03:27 -1253.497692 33.9520 BFGS: 257 14:03:27 -1254.725632 33.5920 BFGS: 258 14:03:28 -1255.923219 33.4073 BFGS: 259 14:03:28 -1257.102760 33.0193 BFGS: 260 14:03:29 -1258.261144 32.8108 BFGS: 261 14:03:29 -1259.408333 32.4192 BFGS: 262 14:03:30 -1260.538487 32.1934 BFGS: 263 14:03:30 -1261.663269 31.8112 BFGS: 264 14:03:31 -1262.771076 31.5760 BFGS: 265 14:03:31 -1263.880765 31.2052 BFGS: 266 14:03:32 -1264.971203 30.9690 BFGS: 267 14:03:32 -1266.069614 30.6120 BFGS: 268 14:03:33 -1267.147304 30.3735 BFGS: 269 14:03:33 -1268.235827 30.0352 BFGS: 270 14:03:34 -1269.307002 29.7969 BFGS: 271 14:03:34 -1270.386946 29.4739 BFGS: 272 14:03:34 -1271.453131 29.2435 BFGS: 273 14:03:35 -1272.526590 28.9229 BFGS: 274 14:03:35 -1273.589428 28.7030 BFGS: 275 14:03:36 -1274.657147 28.3887 BFGS: 276 14:03:36 -1275.716755 28.1740 BFGS: 277 14:03:36 -1276.778268 27.8671 BFGS: 278 14:03:37 -1277.834012 27.6494 BFGS: 279 14:03:37 -1278.889431 27.3551 BFGS: 280 14:03:38 -1279.941050 27.1259 BFGS: 281 14:03:38 -1280.990157 26.8572 BFGS: 282 14:03:39 -1282.037470 26.6152 BFGS: 283 14:03:39 -1283.080721 26.3662 BFGS: 284 14:03:40 -1284.123964 26.1170 BFGS: 285 14:03:40 -1285.162565 25.8829 BFGS: 286 14:03:41 -1286.202864 25.6316 BFGS: 287 14:03:41 -1287.239064 25.4135 BFGS: 288 14:03:42 -1288.277722 25.1641 BFGS: 289 14:03:42 -1289.313822 24.9526 BFGS: 290 14:03:43 -1290.352049 24.7104 BFGS: 291 14:03:43 -1291.389264 24.5097 BFGS: 292 14:03:43 -1292.428601 24.2733 BFGS: 293 14:03:44 -1293.467247 24.0719 BFGS: 294 14:03:44 -1294.508731 23.8411 BFGS: 295 14:03:45 -1295.550299 23.6407 BFGS: 296 14:03:45 -1296.594321 23.4163 BFGS: 297 14:03:45 -1297.638500 23.2231 BFGS: 298 14:03:46 -1298.684693 23.0042 BFGS: 299 14:03:46 -1299.731312 22.8136 BFGS: 300 14:03:46 -1300.778359 22.6005 BFGS: 301 14:03:47 -1301.826323 22.4165 BFGS: 302 14:03:47 -1302.870914 22.2019 BFGS: 303 14:03:48 -1303.914870 22.0306 BFGS: 304 14:03:48 -1304.954185 21.8182 BFGS: 305 14:03:49 -1305.991842 21.6579 BFGS: 306 14:03:49 -1307.022577 21.4440 BFGS: 307 14:03:50 -1308.051059 21.2870 BFGS: 308 14:03:50 -1309.072495 21.0865 BFGS: 309 14:03:50 -1310.091677 20.9327 BFGS: 310 14:03:51 -1311.104341 20.7451 BFGS: 311 14:03:51 -1312.111378 20.5929 BFGS: 312 14:03:52 -1313.112852 20.4161 BFGS: 313 14:03:52 -1314.109871 20.2639 BFGS: 314 14:03:53 -1315.102408 20.1007 BFGS: 315 14:03:53 -1316.090546 19.9526 BFGS: 316 14:03:54 -1317.075236 19.7958 BFGS: 317 14:03:54 -1318.056460 19.6557 BFGS: 318 14:03:55 -1319.036767 19.5036 BFGS: 319 14:03:55 -1320.013397 19.3719 BFGS: 320 14:03:56 -1320.991730 19.2271 BFGS: 321 14:03:56 -1321.966106 19.2179 BFGS: 322 14:03:56 -1322.943255 19.3895 BFGS: 323 14:03:57 -1323.917885 19.5350 BFGS: 324 14:03:57 -1324.896173 19.6833 BFGS: 325 14:03:58 -1325.873285 19.8128 BFGS: 326 14:03:58 -1326.852470 19.9376 BFGS: 327 14:03:59 -1327.831956 20.0476 BFGS: 328 14:04:00 -1328.815326 20.1662 BFGS: 329 14:04:00 -1329.801010 20.2488 BFGS: 330 14:04:01 -1330.804117 20.3837 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BFGS: 731 14:07:19 -1971.695392 43.0407 BFGS: 732 14:07:20 -1973.903655 51.1819 BFGS: 733 14:07:20 -1976.578502 55.4463 BFGS: 734 14:07:21 -1979.596887 57.2762 BFGS: 735 14:07:21 -1982.348325 57.6735 BFGS: 736 14:07:21 -1984.950968 58.0040 BFGS: 737 14:07:22 -1987.448623 57.9486 BFGS: 738 14:07:23 -1989.895527 57.9997 BFGS: 739 14:07:23 -1992.289324 58.0625 BFGS: 740 14:07:24 -1994.657482 58.0216 BFGS: 741 14:07:24 -1997.007871 57.9441 BFGS: 742 14:07:25 -1999.366213 57.7365 BFGS: 743 14:07:25 -2001.739995 57.4163 BFGS: 744 14:07:26 -2004.163178 56.8412 BFGS: 745 14:07:26 -2006.661710 55.9953 BFGS: 746 14:07:26 -2009.275094 54.8171 BFGS: 747 14:07:27 -2012.036238 53.2343 BFGS: 748 14:07:27 -2014.974569 51.3238 BFGS: 749 14:07:28 -2018.096749 48.9984 BFGS: 750 14:07:28 -2021.397138 46.4358 BFGS: 751 14:07:29 -2024.844613 43.5689 BFGS: 752 14:07:29 -2028.400079 42.2966 BFGS: 753 14:07:30 -2031.774797 42.1335 BFGS: 754 14:07:30 -2034.924639 41.9254 BFGS: 755 14:07:31 -2037.893981 41.6853 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14:15:56 -2986.673972 12.2397 BFGS: 2080 14:15:56 -2987.292470 12.5236 BFGS: 2081 14:15:57 -2987.910269 12.6953 BFGS: 2082 14:15:57 -2988.521921 12.9630 BFGS: 2083 14:15:57 -2989.098902 12.8373 BFGS: 2084 14:15:58 -2989.676847 12.8873 BFGS: 2085 14:15:58 -2990.160803 12.1414 BFGS: 2086 14:15:58 -2990.597004 11.4577 BFGS: 2087 14:15:59 -2991.018683 10.9079 BFGS: 2088 14:15:59 -2991.428869 10.3258 BFGS: 2089 14:15:59 -2991.835094 9.7863 BFGS: 2090 14:16:00 -2992.235447 9.6796 BFGS: 2091 14:16:00 -2992.618934 9.2919 BFGS: 2092 14:16:01 -2992.989696 9.2901 BFGS: 2093 14:16:01 -2993.340378 8.6813 BFGS: 2094 14:16:01 -2993.673571 8.5188 BFGS: 2095 14:16:02 -2993.987761 8.0840 BFGS: 2096 14:16:02 -2994.283280 7.8423 BFGS: 2097 14:16:02 -2994.561614 7.5147 BFGS: 2098 14:16:03 -2994.823322 7.1557 BFGS: 2099 14:16:03 -2995.069946 6.7094 BFGS: 2100 14:16:03 -2995.302302 6.5499 BFGS: 2101 14:16:04 -2995.520106 6.2673 BFGS: 2102 14:16:04 -2995.725032 5.9068 BFGS: 2103 14:16:04 -2995.916081 5.9631 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28.1269 BFGS: 2996 14:21:46 -3154.035648 27.9711 BFGS: 2997 14:21:46 -3154.472685 27.7844 BFGS: 2998 14:21:46 -3154.917752 27.6011 BFGS: 2999 14:21:46 -3155.367388 27.3797 BFGS: 3000 14:21:47 -3155.824754 27.1682 BFGS: 3001 14:21:47 -3156.286898 26.9152 BFGS: 3002 14:21:47 -3156.756260 26.6750 BFGS: 3003 14:21:47 -3157.230196 26.3981 BFGS: 3004 14:21:48 -3157.711531 26.4953 BFGS: 3005 14:21:48 -3158.196368 26.6961 BFGS: 3006 14:21:48 -3158.686816 26.9808 BFGS: 3007 14:21:48 -3159.179729 27.2148 BFGS: 3008 14:21:48 -3159.676144 27.5229 BFGS: 3009 14:21:49 -3160.172563 27.7764 BFGS: 3010 14:21:49 -3160.670827 28.0972 BFGS: 3011 14:21:49 -3161.167772 28.3502 BFGS: 3012 14:21:49 -3161.663074 28.6653 BFGS: 3013 14:21:50 -3162.155318 28.9071 BFGS: 3014 14:21:50 -3162.647344 29.2181 BFGS: 3015 14:21:50 -3163.133229 29.4212 BFGS: 3016 14:21:50 -3163.617974 29.7090 BFGS: 3017 14:21:51 -3164.098019 29.8541 BFGS: 3018 14:21:51 -3164.579386 30.1132 BFGS: 3019 14:21:51 -3165.058730 30.1927 BFGS: 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-3179.069106 26.1931 BFGS: 3045 14:21:59 -3179.865433 26.9602 BFGS: 3046 14:21:59 -3180.697996 28.1088 BFGS: 3047 14:21:59 -3181.645468 29.6358 BFGS: 3048 14:21:59 -3182.650941 31.3899 BFGS: 3049 14:22:00 -3183.879909 33.8189 BFGS: 3050 14:22:00 -3185.141966 36.4951 BFGS: 3051 14:22:00 -3186.540806 39.5290 BFGS: 3052 14:22:00 -3187.693158 41.7634 BFGS: 3053 14:22:01 -3188.706301 43.0140 BFGS: 3054 14:22:01 -3189.591649 43.7734 BFGS: 3055 14:22:01 -3190.446909 43.9751 BFGS: 3056 14:22:01 -3191.266423 44.0613 BFGS: 3057 14:22:02 -3192.072362 43.7101 BFGS: 3058 14:22:02 -3192.843967 43.3709 BFGS: 3059 14:22:02 -3193.597216 42.5992 BFGS: 3060 14:22:03 -3194.307340 41.9716 BFGS: 3061 14:22:03 -3195.004776 40.8883 BFGS: 3062 14:22:03 -3195.653054 40.1036 BFGS: 3063 14:22:03 -3196.297291 38.9008 BFGS: 3064 14:22:04 -3196.891648 38.0616 BFGS: 3065 14:22:04 -3197.483886 36.9390 BFGS: 3066 14:22:04 -3198.032932 36.1403 BFGS: 3067 14:22:05 -3198.581178 35.1999 BFGS: 3068 14:22:05 -3199.092606 34.5147 BFGS: 3069 14:22:05 -3199.606828 33.7794 BFGS: 3070 14:22:05 -3200.091999 33.2151 BFGS: 3071 14:22:06 -3200.584257 32.6641 BFGS: 3072 14:22:06 -3201.058651 32.2038 BFGS: 3073 14:22:06 -3201.534920 31.8189 BFGS: 3074 14:22:06 -3202.012739 31.4391 BFGS: 3075 14:22:07 -3202.481754 31.1763 BFGS: 3076 14:22:07 -3202.972260 30.8684 BFGS: 3077 14:22:07 -3203.446717 30.6715 BFGS: 3078 14:22:07 -3203.947558 30.4408 BFGS: 3079 14:22:07 -3204.441895 30.2752 BFGS: 3080 14:22:08 -3204.956137 30.0976 BFGS: 3081 14:22:08 -3205.474480 29.9491 BFGS: 3082 14:22:08 -3206.008942 29.7963 BFGS: 3083 14:22:08 -3206.552730 29.6541 BFGS: 3084 14:22:08 -3207.108889 29.5033 BFGS: 3085 14:22:09 -3207.676516 29.4356 BFGS: 3086 14:22:09 -3208.256658 29.3694 BFGS: 3087 14:22:09 -3208.845629 29.3149 BFGS: 3088 14:22:10 -3209.446268 29.2402 BFGS: 3089 14:22:10 -3210.055946 29.1750 BFGS: 3090 14:22:10 -3210.676367 29.1822 BFGS: 3091 14:22:10 -3211.303451 29.2517 BFGS: 3092 14:22:11 -3211.937659 29.2959 BFGS: 3093 14:22:11 -3212.576035 29.3326 BFGS: 3094 14:22:11 -3213.217269 29.3444 BFGS: 3095 14:22:11 -3213.861426 29.3413 BFGS: 3096 14:22:12 -3214.505413 29.3075 BFGS: 3097 14:22:12 -3215.150024 29.2509 BFGS: 3098 14:22:12 -3215.792186 29.1494 BFGS: 3099 14:22:12 -3216.434451 29.0224 BFGS: 3100 14:22:13 -3217.074722 28.8331 BFGS: 3101 14:22:13 -3217.715832 28.6306 BFGS: 3102 14:22:14 -3218.351886 28.3570 BFGS: 3103 14:22:14 -3218.995295 28.0858 BFGS: 3104 14:22:14 -3219.631569 27.7190 BFGS: 3105 14:22:14 -3220.284361 27.3927 BFGS: 3106 14:22:15 -3220.925584 26.9373 BFGS: 3107 14:22:15 -3221.595599 26.5456 BFGS: 3108 14:22:15 -3222.247028 26.3984 BFGS: 3109 14:22:16 -3222.939679 26.2419 BFGS: 3110 14:22:16 -3223.611828 26.1168 BFGS: 3111 14:22:16 -3224.333264 25.8093 BFGS: 3112 14:22:17 -3225.029995 25.5853 BFGS: 3113 14:22:17 -3225.790171 25.0636 BFGS: 3114 14:22:17 -3226.510089 24.7540 BFGS: 3115 14:22:17 -3227.316779 23.9172 BFGS: 3116 14:22:18 -3228.052242 23.5359 BFGS: 3117 14:22:18 -3228.900848 22.3485 BFGS: 3118 14:22:18 -3229.668232 21.7569 BFGS: 3119 14:22:18 -3230.543360 20.3396 BFGS: 3120 14:22:19 -3231.372059 19.3602 BFGS: 3121 14:22:19 -3232.287352 19.0617 BFGS: 3122 14:22:19 -3233.185975 18.8661 BFGS: 3123 14:22:20 -3234.137190 18.8161 BFGS: 3124 14:22:20 -3235.016343 18.6222 BFGS: 3125 14:22:20 -3235.904634 18.7974 BFGS: 3126 14:22:20 -3236.734119 18.2071 BFGS: 3127 14:22:21 -3237.486407 18.3780 BFGS: 3128 14:22:21 -3238.219746 17.5634 BFGS: 3129 14:22:21 -3238.886973 17.2285 BFGS: 3130 14:22:22 -3239.565791 16.2345 BFGS: 3131 14:22:22 -3240.156767 15.3195 BFGS: 3132 14:22:23 -3240.771702 13.9550 BFGS: 3133 14:22:23 -3241.261857 11.8463 BFGS: 3134 14:22:23 -3241.698472 10.0405 BFGS: 3135 14:22:23 -3242.230668 8.5624 BFGS: 3136 14:22:24 -3242.816486 8.1594 BFGS: 3137 14:22:24 -3243.124357 8.6771 BFGS: 3138 14:22:24 -3243.540656 8.0521 BFGS: 3139 14:22:25 -3243.764485 9.3522 BFGS: 3140 14:22:25 -3243.957680 9.2850 BFGS: 3141 14:22:25 -3244.136767 9.4182 BFGS: 3142 14:22:26 -3244.307545 9.3011 BFGS: 3143 14:22:26 -3244.470404 9.1956 BFGS: 3144 14:22:26 -3244.624048 8.9670 BFGS: 3145 14:22:27 -3244.770619 8.7290 BFGS: 3146 14:22:27 -3244.907556 8.3535 BFGS: 3147 14:22:27 -3245.039649 7.9487 BFGS: 3148 14:22:28 -3245.165336 7.3671 BFGS: 3149 14:22:28 -3245.292334 6.6594 BFGS: 3150 14:22:28 -3245.422072 5.6122 BFGS: 3151 14:22:29 -3245.549836 4.3317 BFGS: 3152 14:22:29 -3245.644029 3.2664 BFGS: 3153 14:22:30 -3245.736467 2.7132 BFGS: 3154 14:22:30 -3245.797830 2.6092 BFGS: 3155 14:22:30 -3245.857257 3.1241 BFGS: 3156 14:22:31 -3245.929122 3.2268 BFGS: 3157 14:22:31 -3245.986469 3.7559 BFGS: 3158 14:22:31 -3246.028656 3.3947 BFGS: 3159 14:22:32 -3246.059956 3.4095 BFGS: 3160 14:22:32 -3246.079656 3.0600 BFGS: 3161 14:22:32 -3246.101606 3.2265 BFGS: 3162 14:22:33 -3246.115932 3.4186 BFGS: 3163 14:22:33 -3246.129776 3.4565 BFGS: 3164 14:22:33 -3246.143539 3.5297 BFGS: 3165 14:22:33 -3246.158631 3.4270 BFGS: 3166 14:22:34 -3246.174318 3.2349 BFGS: 3167 14:22:34 -3246.192923 2.8516 BFGS: 3168 14:22:34 -3246.217525 2.7053 BFGS: 3169 14:22:35 -3246.244218 2.7407 BFGS: 3170 14:22:35 -3246.264208 3.0597 BFGS: 3171 14:22:35 -3246.276820 3.3975 BFGS: 3172 14:22:35 -3246.287857 3.8080 BFGS: 3173 14:22:35 -3246.299485 4.0079 BFGS: 3174 14:22:36 -3246.311689 4.0865 BFGS: 3175 14:22:36 -3246.322256 3.9768 BFGS: 3176 14:22:36 -3246.333609 3.9269 BFGS: 3177 14:22:36 -3246.347046 3.9487 BFGS: 3178 14:22:36 -3246.363856 4.1223 BFGS: 3179 14:22:37 -3246.381980 4.3955 BFGS: 3180 14:22:37 -3246.402335 4.6747 BFGS: 3181 14:22:37 -3246.428341 4.8597 BFGS: 3182 14:22:37 -3246.465574 4.7713 BFGS: 3183 14:22:37 -3246.518008 4.2946 BFGS: 3184 14:22:38 -3246.583746 3.3927 BFGS: 3185 14:22:38 -3246.658141 2.7337 BFGS: 3186 14:22:38 -3246.738305 2.7051 BFGS: 3187 14:22:38 -3246.833169 2.8618 BFGS: 3188 14:22:38 -3246.939496 3.2412 BFGS: 3189 14:22:39 -3247.053005 3.7483 BFGS: 3190 14:22:39 -3247.169873 3.9038 BFGS: 3191 14:22:39 -3247.305166 3.6935 BFGS: 3192 14:22:40 -3247.434824 3.5125 BFGS: 3193 14:22:40 -3247.572760 3.3658 BFGS: 3194 14:22:40 -3247.710729 3.4583 BFGS: 3195 14:22:40 -3247.856719 3.2560 BFGS: 3196 14:22:41 -3247.969825 2.7137 BFGS: 3197 14:22:41 -3248.047651 2.9057 BFGS: 3198 14:22:41 -3248.114668 2.7756 BFGS: 3199 14:22:41 -3248.171521 1.5577 BFGS: 3200 14:22:41 -3248.213237 1.1803 BFGS: 3201 14:22:42 -3248.229537 0.9560 BFGS: 3202 14:22:42 -3248.240385 0.7958 BFGS: 3203 14:22:42 -3248.243480 0.7805 BFGS: 3204 14:22:42 -3248.245329 0.8364 BFGS: 3205 14:22:43 -3248.246559 0.8659 BFGS: 3206 14:22:43 -3248.247759 0.9086 BFGS: 3207 14:22:43 -3248.248566 0.8716 BFGS: 3208 14:22:43 -3248.249296 0.8689 BFGS: 3209 14:22:43 -3248.249761 0.8577 BFGS: 3210 14:22:44 -3248.250332 0.8980 BFGS: 3211 14:22:44 -3248.250734 0.8900 BFGS: 3212 14:22:44 -3248.251575 0.9559 BFGS: 3213 14:22:44 -3248.251944 0.9506 BFGS: 3214 14:22:44 -3248.252407 0.9991 BFGS: 3215 14:22:45 -3248.252670 1.0179 BFGS: 3216 14:22:45 -3248.253032 1.0902 BFGS: 3217 14:22:45 -3248.253217 1.1108 BFGS: 3218 14:22:45 -3248.253412 1.1472 BFGS: 3219 14:22:46 -3248.253503 1.1437 BFGS: 3220 14:22:46 -3248.253616 1.1294 BFGS: 3221 14:22:46 -3248.253673 1.1056 BFGS: 3222 14:22:46 -3248.253729 1.0744 BFGS: 3223 14:22:47 -3248.253761 1.0582 BFGS: 3224 14:22:47 -3248.253796 1.0466 BFGS: 3225 14:22:47 -3248.253825 1.0446 BFGS: 3226 14:22:48 -3248.253852 1.0478 BFGS: 3227 14:22:48 -3248.253869 1.0542 BFGS: 3228 14:22:48 -3248.253880 1.0582 BFGS: 3229 14:22:48 -3248.253888 1.0609 BFGS: 3230 14:22:49 -3248.253894 1.0615 BFGS: 3231 14:22:49 -3248.253900 1.0617 BFGS: 3232 14:22:49 -3248.253905 1.0611 BFGS: 3233 14:22:49 -3248.253912 1.0610 BFGS: 3234 14:22:50 -3248.253924 1.0604 BFGS: 3235 14:22:50 -3248.253950 1.0600 BFGS: 3236 14:22:50 -3248.254008 1.0593 BFGS: 3237 14:22:50 -3248.254138 1.0587 BFGS: 3238 14:22:51 -3248.254432 1.0578 BFGS: 3239 14:22:51 -3248.255093 1.0568 BFGS: 3240 14:22:51 -3248.256565 1.0544 BFGS: 3241 14:22:51 -3248.259811 1.0479 BFGS: 3242 14:22:52 -3248.266838 1.0319 BFGS: 3243 14:22:52 -3248.281210 0.9921 BFGS: 3244 14:22:52 -3248.308423 0.9081 BFGS: 3245 14:22:53 -3248.347510 0.9849 BFGS: 3246 14:22:53 -3248.383104 0.8303 BFGS: 3247 14:22:53 -3248.399682 0.5169 BFGS: 3248 14:22:54 -3248.404671 0.4260 BFGS: 3249 14:22:54 -3248.405903 0.4147 BFGS: 3250 14:22:54 -3248.406570 0.4194 BFGS: 3251 14:22:55 -3248.406970 0.4115 BFGS: 3252 14:22:55 -3248.407258 0.3937 BFGS: 3253 14:22:55 -3248.407458 0.3736 BFGS: 3254 14:22:56 -3248.407612 0.3526 BFGS: 3255 14:22:56 -3248.407720 0.3429 BFGS: 3256 14:22:57 -3248.407807 0.3823 BFGS: 3257 14:22:57 -3248.407859 0.4015 BFGS: 3258 14:22:57 -3248.407905 0.4371 BFGS: 3259 14:22:58 -3248.407924 0.4447 BFGS: 3260 14:22:58 -3248.407945 0.4610 BFGS: 3261 14:22:58 -3248.407955 0.4627 BFGS: 3262 14:22:58 -3248.407982 0.4781 BFGS: 3263 14:22:59 -3248.408018 0.4954 BFGS: 3264 14:22:59 -3248.408098 0.5197 BFGS: 3265 14:22:59 -3248.408252 0.5397 BFGS: 3266 14:23:00 -3248.408588 0.5488 BFGS: 3267 14:23:00 -3248.409276 0.5229 BFGS: 3268 14:23:00 -3248.410627 0.4258 BFGS: 3269 14:23:00 -3248.412892 0.3685 BFGS: 3270 14:23:01 -3248.415758 0.4465 BFGS: 3271 14:23:01 -3248.418072 0.3933 BFGS: 3272 14:23:02 -3248.419217 0.2749 BFGS: 3273 14:23:02 -3248.419675 0.2517 BFGS: 3274 14:23:02 -3248.419913 0.2385 BFGS: 3275 14:23:03 -3248.420066 0.2357 BFGS: 3276 14:23:03 -3248.420159 0.2502 BFGS: 3277 14:23:03 -3248.420216 0.2839 BFGS: 3278 14:23:04 -3248.420249 0.3041 BFGS: 3279 14:23:04 -3248.420268 0.3156 BFGS: 3280 14:23:05 -3248.420280 0.3183 BFGS: 3281 14:23:05 -3248.420289 0.3168 BFGS: 3282 14:23:05 -3248.420298 0.3124 BFGS: 3283 14:23:06 -3248.420314 0.3060 BFGS: 3284 14:23:06 -3248.420340 0.2995 BFGS: 3285 14:23:07 -3248.420396 0.2931 BFGS: 3286 14:23:07 -3248.420523 0.2880 BFGS: 3287 14:23:07 -3248.420834 0.3099 BFGS: 3288 14:23:08 -3248.421598 0.3467 BFGS: 3289 14:23:08 -3248.423449 0.4001 BFGS: 3290 14:23:08 -3248.427644 0.5369 BFGS: 3291 14:23:09 -3248.435621 0.6726 BFGS: 3292 14:23:09 -3248.443988 0.6227 BFGS: 3293 14:23:09 -3248.451694 0.3850 BFGS: 3294 14:23:10 -3248.454678 0.0842 BFGS: 3295 14:23:10 -3248.454927 0.0278 BFGS: 3296 14:23:10 -3248.454960 0.0120 BFGS: 3297 14:23:10 -3248.454962 0.0060 BFGS: 3298 14:23:11 -3248.454963 0.0009 BFGS: 3299 14:23:11 -3248.454963 0.0008 BFGS: 3300 14:23:11 -3248.454963 0.0003 BFGS: 3301 14:23:12 -3248.454963 0.0001 BFGS: 3302 14:23:12 -3248.454963 0.0000 BFGS: 3303 14:23:12 -3248.454963 0.0000 BFGS: 3304 14:23:12 -3248.454963 0.0000 BFGS: 3305 14:23:13 -3248.454963 0.0000 BFGS: 3306 14:23:13 -3248.454963 0.0000 BFGS: 3307 14:23:13 -3248.454963 0.0000 BFGS: 3308 14:23:13 -3248.454963 0.0000 BFGS: 3309 14:23:13 -3248.454963 0.0000 BFGS: 3310 14:23:14 -3248.454963 0.0000 BFGS: 3311 14:23:14 -3248.454963 0.0000 BFGS: 3312 14:23:14 -3248.454963 0.0000 Minimization converged after 3312 steps. Maximum force component: 1.875398456923629e-08 eV/Angstrom Maximum stress component: 2.420780908659236e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[7.19139398e-01 3.23598583e-02 9.02902044e-01] [2.80860602e-01 5.32359858e-01 5.97097956e-01] [2.80860602e-01 9.67640142e-01 9.70979558e-02] [7.19139398e-01 4.67640142e-01 4.02902044e-01] [7.31931530e-01 9.20452061e-01 9.35714838e-06] [2.68068470e-01 4.20452061e-01 4.99990643e-01] [2.68068470e-01 7.95479386e-02 9.99990643e-01] [7.31931530e-01 5.79547939e-01 5.00009357e-01] [5.77257123e-01 3.63335960e-01 4.88016300e-01] [4.22742877e-01 8.63335960e-01 1.19836999e-02] [4.22742877e-01 6.36664040e-01 5.11983700e-01] [5.77257123e-01 1.36664040e-01 9.88016300e-01] [9.37512697e-01 7.57647280e-01 5.07807420e-01] [6.24873027e-02 2.57647280e-01 9.92192580e-01] [6.24873027e-02 2.42352720e-01 4.92192580e-01] [9.37512697e-01 7.42352720e-01 7.80741996e-03] [8.88938512e-01 6.55038886e-01 5.47136871e-01] [1.11061488e-01 1.55038886e-01 9.52863129e-01] [1.11061488e-01 3.44961114e-01 4.52863129e-01] [8.88938512e-01 8.44961114e-01 4.71368710e-02] [8.55998145e-01 8.19453957e-01 5.55568390e-01] [1.44001855e-01 3.19453957e-01 9.44431610e-01] [1.44001855e-01 1.80546043e-01 4.44431610e-01] [8.55998145e-01 6.80546043e-01 5.55683897e-02] [5.61582747e-01 2.78961380e-01 9.68116382e-01] [4.38417253e-01 7.78961380e-01 5.31883618e-01] [4.38417253e-01 7.21038620e-01 3.18836176e-02] [5.61582747e-01 2.21038620e-01 4.68116382e-01] [5.81019346e-01 4.47703121e-01 9.81054715e-01] [4.18980654e-01 9.47703121e-01 5.18945285e-01] [4.18980654e-01 5.52296879e-01 1.89452846e-02] [5.81019346e-01 5.22968789e-02 4.81054715e-01] [3.86565410e-02 8.27914914e-01 9.59588622e-01] [9.61343459e-01 3.27914914e-01 5.40411378e-01] [9.61343459e-01 1.72085086e-01 4.04113777e-02] [3.86565410e-02 6.72085086e-01 4.59588622e-01] [8.31582905e-01 6.74308517e-01 9.55775619e-01] [1.68417095e-01 1.74308517e-01 5.44224381e-01] [1.68417095e-01 3.25691483e-01 4.42243806e-02] [8.31582905e-01 8.25691483e-01 4.55775619e-01] [5.06918191e-02 8.75278592e-01 9.99875689e-01] [9.49308181e-01 3.75278592e-01 5.00124311e-01] [9.49308181e-01 1.24721408e-01 1.24310646e-04] [5.06918191e-02 6.24721408e-01 4.99875689e-01] [9.38990143e-01 2.13080845e-03 2.91066231e-02] [6.10098565e-02 5.02130808e-01 4.70893377e-01] [6.10098565e-02 9.97869192e-01 9.70893377e-01] [9.38990143e-01 4.97869192e-01 5.29106623e-01] [4.10703823e-01 1.95368064e-01 8.91826702e-01] [5.89296177e-01 6.95368064e-01 6.08173298e-01] [5.89296177e-01 8.04631936e-01 1.08173298e-01] [4.10703823e-01 3.04631936e-01 3.91826702e-01] [5.82967304e-01 6.92798042e-01 9.51492951e-01] [4.17032696e-01 1.92798042e-01 5.48507049e-01] [4.17032696e-01 3.07201958e-01 4.85070485e-02] [5.82967304e-01 8.07201958e-01 4.51492951e-01] [6.62160899e-01 5.74465381e-01 3.00264143e-02] [3.37839101e-01 7.44653813e-02 4.69973586e-01] [3.37839101e-01 4.25534619e-01 9.69973586e-01] [6.62160899e-01 9.25534619e-01 5.30026414e-01] [1.71760321e-01 7.16767139e-01 2.66354455e-02] [8.28239679e-01 2.16767139e-01 4.73364555e-01] [8.28239679e-01 2.83232861e-01 9.73364555e-01] [1.71760321e-01 7.83232861e-01 5.26635445e-01] [8.63410465e-01 8.50950815e-01 6.24821116e-01] [1.36589535e-01 3.50950815e-01 8.75178884e-01] [1.36589535e-01 1.49049185e-01 3.75178884e-01] [8.63410465e-01 6.49049185e-01 1.24821116e-01] [8.99108085e-01 9.91523862e-01 1.01612228e-01] [1.00891915e-01 4.91523862e-01 3.98387772e-01] [1.00891915e-01 8.47613785e-03 8.98387772e-01] [8.99108085e-01 5.08476138e-01 6.01612228e-01] [6.64332775e-01 1.61895101e-01 7.53025573e-02] [3.35667225e-01 6.61895101e-01 4.24697443e-01] [3.35667225e-01 8.38104899e-01 9.24697443e-01] [6.64332775e-01 3.38104899e-01 5.75302557e-01] [7.52270208e-01 4.01361160e-01 8.99426437e-01] [2.47729792e-01 9.01361160e-01 6.00573563e-01] [2.47729792e-01 5.98638840e-01 1.00573563e-01] [7.52270208e-01 9.86388398e-02 3.99426437e-01] [7.53076731e-02 9.28240427e-01 4.50891319e-01] [9.24692327e-01 4.28240427e-01 4.91086806e-02] [9.24692327e-01 7.17595729e-02 5.49108681e-01] [7.53076731e-02 5.71759573e-01 9.50891319e-01] [9.98368642e-01 8.01495036e-01 3.75871125e-01] [1.63135823e-03 3.01495036e-01 1.24128875e-01] [1.63135823e-03 1.98504964e-01 6.24128875e-01] [9.98368642e-01 6.98504964e-01 8.75871125e-01] [7.02605565e-01 6.25000404e-01 7.74653871e-01] [2.97394435e-01 1.25000404e-01 7.25346129e-01] [2.97394435e-01 3.74999596e-01 2.25346129e-01] [7.02605565e-01 8.74999596e-01 2.74653871e-01]] cellpar = Cell([[3.1691785693212404, 2.099969896376284e-16, 1.7213356560882984], [7.525072640535646e-17, 3.662890571264757, 2.779053181868619e-16], [0.9110198587229376, 7.649509051945782e-16, 13.805759544948437]]) forces = [[ 3.30428724e-09 -4.93490470e-09 -6.91064794e-10] [-3.30428724e-09 -4.93490470e-09 6.91064794e-10] [-3.30428724e-09 4.93490470e-09 6.91064794e-10] [ 3.30428724e-09 4.93490470e-09 -6.91064794e-10] [-2.65132105e-09 2.81010784e-09 -3.86504070e-09] [ 2.65132105e-09 2.81010784e-09 3.86504070e-09] [ 2.65132105e-09 -2.81010784e-09 3.86504070e-09] [-2.65132105e-09 -2.81010784e-09 -3.86504070e-09] [-3.43357723e-09 -1.16683735e-09 9.58761896e-10] [ 3.43357723e-09 -1.16683735e-09 -9.58761896e-10] [ 3.43357723e-09 1.16683735e-09 -9.58761896e-10] [-3.43357723e-09 1.16683735e-09 9.58761896e-10] [-4.01548911e-09 5.37851256e-09 1.41681474e-09] [ 4.01548911e-09 5.37851256e-09 -1.41681474e-09] [ 4.01548911e-09 -5.37851256e-09 -1.41681474e-09] [-4.01548911e-09 -5.37851256e-09 1.41681474e-09] [ 4.43664298e-10 -3.28046328e-09 -4.01525993e-09] [-4.43664298e-10 -3.28046328e-09 4.01525993e-09] [-4.43664298e-10 3.28046328e-09 4.01525993e-09] [ 4.43664298e-10 3.28046328e-09 -4.01525993e-09] [ 3.95626768e-09 -2.70982186e-09 1.07399529e-09] [-3.95626768e-09 -2.70982186e-09 -1.07399529e-09] [-3.95626768e-09 2.70982186e-09 -1.07399529e-09] [ 3.95626768e-09 2.70982186e-09 1.07399529e-09] [-2.59398463e-09 9.48040878e-10 -2.56710395e-09] [ 2.59398463e-09 9.48040878e-10 2.56710395e-09] [ 2.59398463e-09 -9.48040878e-10 2.56710395e-09] [-2.59398463e-09 -9.48040878e-10 -2.56710395e-09] [ 1.74809353e-09 1.32018250e-09 -1.65176641e-09] [-1.74809353e-09 1.32018250e-09 1.65176641e-09] [-1.74809353e-09 -1.32018250e-09 1.65176641e-09] [ 1.74809353e-09 -1.32018250e-09 -1.65176641e-09] [ 5.85955685e-10 -5.58034669e-11 -6.99411923e-10] [-5.85955685e-10 -5.58034669e-11 6.99411923e-10] [-5.85955685e-10 5.58034669e-11 6.99411923e-10] [ 5.85955685e-10 5.58034669e-11 -6.99411923e-10] [ 1.06474095e-09 8.78689306e-10 -3.38035083e-09] [-1.06474095e-09 8.78689306e-10 3.38035083e-09] [-1.06474095e-09 -8.78689306e-10 3.38035083e-09] [ 1.06474095e-09 -8.78689306e-10 -3.38035083e-09] [ 1.87253872e-09 -5.33194407e-09 8.83036145e-09] [-1.87253872e-09 -5.33194407e-09 -8.83036145e-09] [-1.87253872e-09 5.33194407e-09 -8.83036145e-09] [ 1.87253872e-09 5.33194407e-09 8.83036145e-09] [-3.35273906e-09 -9.01230881e-09 1.39527196e-09] [ 3.35273906e-09 -9.01230881e-09 -1.39527196e-09] [ 3.35273906e-09 9.01230881e-09 -1.39527196e-09] [-3.35273906e-09 9.01230881e-09 1.39527196e-09] [-9.66379469e-10 -1.02142005e-09 -5.06214554e-10] [ 9.66379469e-10 -1.02142005e-09 5.06214554e-10] [ 9.66379469e-10 1.02142005e-09 5.06214554e-10] [-9.66379469e-10 1.02142005e-09 -5.06214554e-10] [ 2.48771214e-09 -5.73552381e-09 -4.85711650e-09] [-2.48771214e-09 -5.73552381e-09 4.85711650e-09] [-2.48771214e-09 5.73552381e-09 4.85711650e-09] [ 2.48771214e-09 5.73552381e-09 -4.85711650e-09] [-1.87539846e-08 3.93444490e-09 8.08975230e-09] [ 1.87539846e-08 3.93444490e-09 -8.08975230e-09] [ 1.87539846e-08 -3.93444490e-09 -8.08975230e-09] [-1.87539846e-08 -3.93444490e-09 8.08975230e-09] [-5.41316629e-09 1.06090324e-08 2.09740944e-09] [ 5.41316629e-09 1.06090324e-08 -2.09740944e-09] [ 5.41316629e-09 -1.06090324e-08 -2.09740944e-09] [-5.41316629e-09 -1.06090324e-08 2.09740944e-09] [ 2.50071849e-10 -2.73589688e-10 -7.74790464e-10] [-2.50071849e-10 -2.73589688e-10 7.74790464e-10] [-2.50071849e-10 2.73589688e-10 7.74790464e-10] [ 2.50071849e-10 2.73589688e-10 -7.74790464e-10] [-1.05933902e-09 -1.65103581e-09 1.16251581e-09] [ 1.05933902e-09 -1.65103581e-09 -1.16251581e-09] [ 1.05933902e-09 1.65103581e-09 -1.16251581e-09] [-1.05933902e-09 1.65103581e-09 1.16251581e-09] [-3.25505116e-09 2.86740250e-09 3.75385818e-09] [ 3.25505116e-09 2.86740250e-09 -3.75385818e-09] [ 3.25505116e-09 -2.86740250e-09 -3.75385818e-09] [-3.25505116e-09 -2.86740250e-09 3.75385818e-09] [-5.38661172e-09 5.08680465e-09 5.57293098e-09] [ 5.38661172e-09 5.08680465e-09 -5.57293098e-09] [ 5.38661172e-09 -5.08680465e-09 -5.57293098e-09] [-5.38661172e-09 -5.08680465e-09 5.57293098e-09] [-3.24649130e-09 1.27430038e-09 -2.63172597e-09] [ 3.24649130e-09 1.27430038e-09 2.63172597e-09] [ 3.24649130e-09 -1.27430038e-09 2.63172597e-09] [-3.24649130e-09 -1.27430038e-09 -2.63172597e-09] [ 3.97775427e-09 -6.98972130e-10 -6.16566136e-09] [-3.97775427e-09 -6.98972130e-10 6.16566136e-09] [-3.97775427e-09 6.98972130e-10 6.16566136e-09] [ 3.97775427e-09 6.98972130e-10 -6.16566136e-09] [-4.29975841e-09 -1.44082566e-09 4.57530494e-09] [ 4.29975841e-09 -1.44082566e-09 -4.57530494e-09] [ 4.29975841e-09 1.44082566e-09 -4.57530494e-09] [-4.29975841e-09 1.44082566e-09 4.57530494e-09]] stress = [ 4.14572840e-11 1.46921549e-10 -2.38157188e-10 -8.70226568e-26 2.42078091e-10 5.14687733e-26] energy per atom = -35.3092930776535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0