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 22:04:01 -4.467016 834.3276 BFGS: 1 22:04:01 -242.464914 351.5502 BFGS: 2 22:04:02 -290.678555 370.9664 BFGS: 3 22:04:03 -317.353056 338.6427 BFGS: 4 22:04:04 -345.807011 302.7281 BFGS: 5 22:04:05 -373.734549 255.8692 BFGS: 6 22:04:05 -410.167209 187.4621 BFGS: 7 22:04:07 -427.499329 153.4569 BFGS: 8 22:04:08 -441.258733 127.2501 BFGS: 9 22:04:11 -451.750821 106.3015 BFGS: 10 22:04:12 -460.511118 88.3084 BFGS: 11 22:04:14 -467.993058 73.4202 BFGS: 12 22:04:16 -475.006293 60.4580 BFGS: 13 22:04:17 -481.293788 48.6090 BFGS: 14 22:04:18 -487.436603 38.2191 BFGS: 15 22:04:20 -493.113275 30.1268 BFGS: 16 22:04:21 -499.020026 23.3974 BFGS: 17 22:04:23 -504.765028 18.0709 BFGS: 18 22:04:25 -510.507817 13.6469 BFGS: 19 22:04:26 -516.066001 13.6749 BFGS: 20 22:04:26 -521.235521 11.1811 BFGS: 21 22:04:29 -525.882317 12.3485 BFGS: 22 22:04:31 -530.324491 15.5814 BFGS: 23 22:04:33 -535.238413 19.5801 BFGS: 24 22:04:34 -540.177945 23.4085 BFGS: 25 22:04:35 -544.347045 22.8576 BFGS: 26 22:04:36 -549.011366 23.4105 BFGS: 27 22:04:37 -553.972100 22.3517 BFGS: 28 22:04:39 -558.905981 20.5324 BFGS: 29 22:04:41 -563.834723 18.1144 BFGS: 30 22:04:42 -568.685922 15.1905 BFGS: 31 22:04:44 -573.292814 16.0295 BFGS: 32 22:04:46 -577.959522 16.5472 BFGS: 33 22:04:48 -582.599428 18.0425 BFGS: 34 22:04:48 -587.267043 19.8100 BFGS: 35 22:04:50 -591.880495 21.9172 BFGS: 36 22:04:51 -596.492778 24.2544 BFGS: 37 22:04:52 -601.169836 27.2018 BFGS: 38 22:04:53 -605.778561 29.2534 BFGS: 39 22:04:55 -610.293003 32.6283 BFGS: 40 22:04:57 -614.626254 33.2294 BFGS: 41 22:04:59 -619.035431 34.2857 BFGS: 42 22:05:00 -623.522124 35.4231 BFGS: 43 22:05:01 -627.868426 36.6584 BFGS: 44 22:05:03 -632.244567 40.4777 BFGS: 45 22:05:05 -636.669330 41.6145 BFGS: 46 22:05:07 -641.123026 42.9702 BFGS: 47 22:05:08 -645.569957 43.9470 BFGS: 48 22:05:08 -649.989443 44.7762 BFGS: 49 22:05:09 -654.382247 45.4131 BFGS: 50 22:05:10 -658.746317 45.7929 BFGS: 51 22:05:11 -663.120846 46.0057 BFGS: 52 22:05:12 -667.533580 46.1005 BFGS: 53 22:05:13 -671.944109 45.9327 BFGS: 54 22:05:14 -676.343166 45.6070 BFGS: 55 22:05:16 -680.729139 45.0021 BFGS: 56 22:05:17 -685.089843 44.1745 BFGS: 57 22:05:19 -689.448775 43.3146 BFGS: 58 22:05:21 -693.717845 44.8928 BFGS: 59 22:05:22 -697.982073 42.0226 BFGS: 60 22:05:24 -702.258131 41.3129 BFGS: 61 22:05:26 -706.549497 40.1602 BFGS: 62 22:05:30 -710.909065 38.0141 BFGS: 63 22:05:31 -715.272779 35.7518 BFGS: 64 22:05:32 -719.643951 33.1208 BFGS: 65 22:05:35 -724.008538 30.2584 BFGS: 66 22:05:37 -728.368136 27.2913 BFGS: 67 22:05:39 -732.714296 24.3501 BFGS: 68 22:05:40 -737.026136 25.1803 BFGS: 69 22:05:41 -741.237506 25.5253 BFGS: 70 22:05:42 -745.303717 24.5287 BFGS: 71 22:05:44 -749.238216 24.5066 BFGS: 72 22:05:45 -753.123092 24.2025 BFGS: 73 22:05:47 -756.906968 24.6170 BFGS: 74 22:05:48 -760.692053 24.8082 BFGS: 75 22:05:50 -764.389025 23.8891 BFGS: 76 22:05:52 -768.060032 24.3563 BFGS: 77 22:05:55 -771.679251 23.7899 BFGS: 78 22:05:56 -775.306159 22.9968 BFGS: 79 22:05:58 -778.910688 22.9145 BFGS: 80 22:06:00 -782.540487 22.2568 BFGS: 81 22:06:02 -786.189869 21.6415 BFGS: 82 22:06:04 -789.860813 21.0855 BFGS: 83 22:06:05 -793.557152 20.6372 BFGS: 84 22:06:06 -797.283052 20.4748 BFGS: 85 22:06:07 -801.020635 20.2906 BFGS: 86 22:06:09 -804.782676 20.0765 BFGS: 87 22:06:10 -808.554754 20.1047 BFGS: 88 22:06:11 -812.329050 21.2423 BFGS: 89 22:06:13 -816.133886 22.3306 BFGS: 90 22:06:15 -819.930263 23.5610 BFGS: 91 22:06:16 -823.744172 24.8592 BFGS: 92 22:06:17 -827.552001 26.2549 BFGS: 93 22:06:18 -831.363300 27.7171 BFGS: 94 22:06:19 -835.147274 29.1741 BFGS: 95 22:06:20 -838.910456 30.5437 BFGS: 96 22:06:21 -842.603238 31.5634 BFGS: 97 22:06:22 -846.219512 32.0533 BFGS: 98 22:06:24 -849.746808 32.0107 BFGS: 99 22:06:25 -853.221989 31.6407 BFGS: 100 22:06:26 -856.665855 31.2158 BFGS: 101 22:06:26 -860.118632 30.8046 BFGS: 102 22:06:28 -863.579582 30.4210 BFGS: 103 22:06:30 -867.050734 30.0353 BFGS: 104 22:06:31 -870.512088 29.6349 BFGS: 105 22:06:33 -873.933618 29.1668 BFGS: 106 22:06:34 -877.314618 28.7421 BFGS: 107 22:06:36 -880.591933 28.1823 BFGS: 108 22:06:37 -883.791896 27.7448 BFGS: 109 22:06:38 -886.931845 27.2113 BFGS: 110 22:06:39 -890.027593 26.6861 BFGS: 111 22:06:40 -893.153621 26.1698 BFGS: 112 22:06:42 -896.276544 25.6084 BFGS: 113 22:06:43 -899.413912 25.0615 BFGS: 114 22:06:44 -902.546099 24.5171 BFGS: 115 22:06:47 -905.654026 24.0296 BFGS: 116 22:06:49 -908.728097 23.4913 BFGS: 117 22:06:50 -911.773021 23.1703 BFGS: 118 22:06:52 -914.755694 22.6878 BFGS: 119 22:06:55 -917.704763 22.4046 BFGS: 120 22:06:57 -920.595032 22.1519 BFGS: 121 22:06:59 -923.463266 21.9659 BFGS: 122 22:07:00 -926.328983 21.8409 BFGS: 123 22:07:03 -929.272888 21.7548 BFGS: 124 22:07:05 -932.367563 22.0783 BFGS: 125 22:07:07 -935.327467 22.1469 BFGS: 126 22:07:09 -938.986272 22.0699 BFGS: 127 22:07:11 -942.661792 22.1920 BFGS: 128 22:07:11 -946.414474 23.5805 BFGS: 129 22:07:14 -950.284185 24.9637 BFGS: 130 22:07:15 -954.225697 25.9695 BFGS: 131 22:07:18 -958.254136 27.3082 BFGS: 132 22:07:21 -962.248597 28.1164 BFGS: 133 22:07:22 -966.316294 29.3226 BFGS: 134 22:07:24 -970.387722 30.3710 BFGS: 135 22:07:26 -974.525900 31.4964 BFGS: 136 22:07:28 -978.674107 32.6274 BFGS: 137 22:07:29 -982.798589 33.7304 BFGS: 138 22:07:31 -986.674807 34.6454 BFGS: 139 22:07:32 -990.197262 35.1339 BFGS: 140 22:07:33 -993.314991 35.0794 BFGS: 141 22:07:35 -996.294658 34.9243 BFGS: 142 22:07:37 -999.107403 34.5956 BFGS: 143 22:07:38 -1001.848932 34.3690 BFGS: 144 22:07:39 -1004.539949 34.0709 BFGS: 145 22:07:39 -1007.207092 33.8656 BFGS: 146 22:07:40 -1009.872789 33.5998 BFGS: 147 22:07:42 -1012.549940 33.3030 BFGS: 148 22:07:42 -1015.245092 32.9703 BFGS: 149 22:07:44 -1017.964453 32.6321 BFGS: 150 22:07:45 -1020.738909 32.2818 BFGS: 151 22:07:46 -1023.539053 31.9699 BFGS: 152 22:07:48 -1026.440982 31.7496 BFGS: 153 22:07:51 -1029.387416 31.4975 BFGS: 154 22:07:53 -1032.511771 31.2806 BFGS: 155 22:07:55 -1035.626124 31.4048 BFGS: 156 22:07:57 -1038.589301 32.6046 BFGS: 157 22:07:59 -1041.292984 33.9241 BFGS: 158 22:08:01 -1043.896063 36.4917 BFGS: 159 22:08:02 -1046.500992 37.5827 BFGS: 160 22:08:04 -1049.126223 39.2872 BFGS: 161 22:08:05 -1051.777027 41.0864 BFGS: 162 22:08:05 -1054.447199 43.2768 BFGS: 163 22:08:07 -1057.148611 45.6497 BFGS: 164 22:08:08 -1059.908813 48.5893 BFGS: 165 22:08:08 -1062.714514 51.2107 BFGS: 166 22:08:09 -1065.584284 54.3256 BFGS: 167 22:08:10 -1068.411575 56.1536 BFGS: 168 22:08:11 -1071.298198 58.4207 BFGS: 169 22:08:14 -1074.092615 59.6046 BFGS: 170 22:08:15 -1076.954809 60.8993 BFGS: 171 22:08:16 -1079.719399 61.6431 BFGS: 172 22:08:17 -1082.515209 62.4995 BFGS: 173 22:08:18 -1085.262719 62.7112 BFGS: 174 22:08:19 -1088.021104 63.4267 BFGS: 175 22:08:20 -1090.772427 63.0910 BFGS: 176 22:08:21 -1093.566514 63.3776 BFGS: 177 22:08:22 -1096.369311 62.9423 BFGS: 178 22:08:23 -1099.207377 62.6324 BFGS: 179 22:08:24 -1102.036046 62.1275 BFGS: 180 22:08:25 -1104.857027 61.5378 BFGS: 181 22:08:26 -1107.617193 60.9428 BFGS: 182 22:08:28 -1110.262665 60.5232 BFGS: 183 22:08:29 -1112.759338 60.0376 BFGS: 184 22:08:31 -1115.071643 60.0377 BFGS: 185 22:08:34 -1117.368222 59.4526 BFGS: 186 22:08:35 -1119.675193 59.1686 BFGS: 187 22:08:37 -1122.074309 58.6611 BFGS: 188 22:08:39 -1124.514974 58.0954 BFGS: 189 22:08:40 -1126.987516 57.5674 BFGS: 190 22:08:41 -1129.466553 56.8834 BFGS: 191 22:08:42 -1131.954101 56.1700 BFGS: 192 22:08:43 -1134.427127 55.4165 BFGS: 193 22:08:44 -1136.877950 54.5622 BFGS: 194 22:08:45 -1139.286618 53.7170 BFGS: 195 22:08:46 -1141.624723 52.8297 BFGS: 196 22:08:47 -1143.712921 52.0514 BFGS: 197 22:08:48 -1146.495981 50.9403 BFGS: 198 22:08:49 -1149.017287 49.8076 BFGS: 199 22:08:50 -1151.611256 48.8186 BFGS: 200 22:08:51 -1154.351815 47.6583 BFGS: 201 22:08:52 -1157.253105 46.4009 BFGS: 202 22:08:54 -1160.353201 44.4603 BFGS: 203 22:08:55 -1163.537006 42.4796 BFGS: 204 22:08:57 -1166.553089 40.2481 BFGS: 205 22:08:58 -1169.252907 38.4896 BFGS: 206 22:08:59 -1171.468904 38.5339 BFGS: 207 22:09:01 -1173.621813 37.7529 BFGS: 208 22:09:02 -1175.693774 37.9244 BFGS: 209 22:09:03 -1177.842909 36.9540 BFGS: 210 22:09:05 -1179.928162 36.9827 BFGS: 211 22:09:07 -1182.017415 36.1320 BFGS: 212 22:09:08 -1184.073780 35.9075 BFGS: 213 22:09:11 -1186.004948 35.2321 BFGS: 214 22:09:12 -1187.971992 35.1021 BFGS: 215 22:09:13 -1189.649919 34.6732 BFGS: 216 22:09:14 -1191.452699 34.5083 BFGS: 217 22:09:14 -1193.132813 34.3280 BFGS: 218 22:09:15 -1194.835317 34.1695 BFGS: 219 22:09:16 -1196.487586 33.9998 BFGS: 220 22:09:18 -1198.145001 33.8767 BFGS: 221 22:09:19 -1199.781243 33.6807 BFGS: 222 22:09:21 -1201.428715 33.5333 BFGS: 223 22:09:22 -1203.079827 33.2674 BFGS: 224 22:09:24 -1204.767366 32.9773 BFGS: 225 22:09:25 -1206.526538 32.3805 BFGS: 226 22:09:26 -1208.220777 32.2103 BFGS: 227 22:09:27 -1209.942410 32.4977 BFGS: 228 22:09:29 -1211.679930 32.8165 BFGS: 229 22:09:29 -1213.419142 33.1175 BFGS: 230 22:09:30 -1215.166055 33.4273 BFGS: 231 22:09:31 -1216.914809 33.7074 BFGS: 232 22:09:32 -1218.668330 34.0040 BFGS: 233 22:09:33 -1220.417745 34.2410 BFGS: 234 22:09:34 -1222.166895 34.5212 BFGS: 235 22:09:36 -1223.894847 34.6944 BFGS: 236 22:09:37 -1225.609530 34.9498 BFGS: 237 22:09:39 -1227.273091 35.0354 BFGS: 238 22:09:40 -1228.925504 35.2520 BFGS: 239 22:09:42 -1230.498174 35.2788 BFGS: 240 22:09:42 -1232.067459 35.3862 BFGS: 241 22:09:44 -1233.556261 35.4528 BFGS: 242 22:09:45 -1235.034107 35.4048 BFGS: 243 22:09:46 -1236.459207 35.5256 BFGS: 244 22:09:46 -1237.862081 35.3722 BFGS: 245 22:09:48 -1239.238283 35.4876 BFGS: 246 22:09:49 -1240.587863 35.3427 BFGS: 247 22:09:50 -1241.923620 35.3360 BFGS: 248 22:09:51 -1243.239783 35.2452 BFGS: 249 22:09:51 -1244.544683 35.1465 BFGS: 250 22:09:52 -1245.839453 35.0370 BFGS: 251 22:09:53 -1247.124194 34.8966 BFGS: 252 22:09:53 -1248.408850 34.7288 BFGS: 253 22:09:54 -1249.689421 34.5515 BFGS: 254 22:09:55 -1250.965427 34.3910 BFGS: 255 22:09:56 -1252.240954 34.1160 BFGS: 256 22:09:57 -1253.490038 33.9539 BFGS: 257 22:09:57 -1254.717643 33.5949 BFGS: 258 22:09:58 -1255.915542 33.4085 BFGS: 259 22:09:59 -1257.094777 33.0212 BFGS: 260 22:10:00 -1258.253487 32.8123 BFGS: 261 22:10:02 -1259.400520 32.4206 BFGS: 262 22:10:03 -1260.530994 32.1952 BFGS: 263 22:10:05 -1261.655785 31.8120 BFGS: 264 22:10:06 -1262.763888 31.5781 BFGS: 265 22:10:08 -1263.873711 31.2056 BFGS: 266 22:10:08 -1264.964436 30.9709 BFGS: 267 22:10:09 -1266.063012 30.6123 BFGS: 268 22:10:11 -1267.141091 30.3745 BFGS: 269 22:10:11 -1268.229728 30.0355 BFGS: 270 22:10:12 -1269.301358 29.7973 BFGS: 271 22:10:13 -1270.381460 29.4738 BFGS: 272 22:10:14 -1271.448099 29.2436 BFGS: 273 22:10:14 -1272.521758 28.9224 BFGS: 274 22:10:16 -1273.585049 28.7024 BFGS: 275 22:10:17 -1274.652954 28.3882 BFGS: 276 22:10:19 -1275.713061 28.1724 BFGS: 277 22:10:20 -1276.774718 27.8669 BFGS: 278 22:10:21 -1277.830993 27.6469 BFGS: 279 22:10:22 -1278.886588 27.3547 BFGS: 280 22:10:22 -1279.938686 27.1235 BFGS: 281 22:10:23 -1280.988198 26.8539 BFGS: 282 22:10:24 -1282.035749 26.6134 BFGS: 283 22:10:24 -1283.079322 26.3639 BFGS: 284 22:10:25 -1284.122974 26.1136 BFGS: 285 22:10:26 -1285.161824 25.8804 BFGS: 286 22:10:26 -1286.202507 25.6270 BFGS: 287 22:10:27 -1287.238982 25.4104 BFGS: 288 22:10:28 -1288.277999 25.1587 BFGS: 289 22:10:29 -1289.314385 24.9490 BFGS: 290 22:10:30 -1290.353007 24.7042 BFGS: 291 22:10:31 -1291.390488 24.5056 BFGS: 292 22:10:32 -1292.430256 24.2665 BFGS: 293 22:10:33 -1293.469194 24.0664 BFGS: 294 22:10:34 -1294.511067 23.8344 BFGS: 295 22:10:37 -1295.552985 23.6337 BFGS: 296 22:10:38 -1296.597354 23.4098 BFGS: 297 22:10:41 -1297.641962 23.2147 BFGS: 298 22:10:42 -1298.688487 22.9976 BFGS: 299 22:10:43 -1299.735596 22.8042 BFGS: 300 22:10:44 -1300.782806 22.5936 BFGS: 301 22:10:46 -1301.830903 22.4065 BFGS: 302 22:10:47 -1302.875617 22.1948 BFGS: 303 22:10:49 -1303.919743 22.0205 BFGS: 304 22:10:50 -1304.959151 21.8100 BFGS: 305 22:10:52 -1305.996948 21.6484 BFGS: 306 22:10:53 -1307.027658 21.4348 BFGS: 307 22:10:54 -1308.056361 21.2784 BFGS: 308 22:10:54 -1309.077705 21.0767 BFGS: 309 22:10:56 -1310.097042 20.9243 BFGS: 310 22:10:57 -1311.109628 20.7353 BFGS: 311 22:10:59 -1312.116719 20.5844 BFGS: 312 22:11:00 -1313.118150 20.4063 BFGS: 313 22:11:01 -1314.115124 20.2555 BFGS: 314 22:11:03 -1315.107657 20.0911 BFGS: 315 22:11:05 -1316.095678 19.9443 BFGS: 316 22:11:06 -1317.080406 19.7864 BFGS: 317 22:11:07 -1318.061444 19.6475 BFGS: 318 22:11:08 -1319.041820 19.4946 BFGS: 319 22:11:08 -1320.018242 19.3635 BFGS: 320 22:11:09 -1320.996603 19.2188 BFGS: 321 22:11:10 -1321.970856 19.1931 BFGS: 322 22:11:11 -1322.947920 19.3647 BFGS: 323 22:11:12 -1323.922533 19.5099 BFGS: 324 22:11:13 -1324.900705 19.6584 BFGS: 325 22:11:14 -1325.877812 19.7876 BFGS: 326 22:11:15 -1326.856914 19.9125 BFGS: 327 22:11:16 -1327.836375 20.0224 BFGS: 328 22:11:17 -1328.819635 20.1411 BFGS: 329 22:11:18 -1329.805402 20.2233 BFGS: 330 22:11:19 -1330.807620 20.3570 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BFGS: 681 22:17:35 -1975.708081 37.9507 BFGS: 682 22:17:36 -1977.975556 37.6681 BFGS: 683 22:17:36 -1980.355879 37.2971 BFGS: 684 22:17:37 -1982.701653 37.2793 BFGS: 685 22:17:38 -1984.956348 37.3726 BFGS: 686 22:17:40 -1987.168713 37.4853 BFGS: 687 22:17:41 -1989.386233 37.5969 BFGS: 688 22:17:42 -1991.555389 37.6837 BFGS: 689 22:17:43 -1993.741276 37.7691 BFGS: 690 22:17:44 -1995.883773 37.8240 BFGS: 691 22:17:45 -1998.040789 37.8718 BFGS: 692 22:17:45 -2000.159475 37.8924 BFGS: 693 22:17:47 -2002.291200 37.9031 BFGS: 694 22:17:47 -2004.395295 37.8900 BFGS: 695 22:17:49 -2006.506129 37.8632 BFGS: 696 22:17:49 -2008.610640 37.8225 BFGS: 697 22:17:50 -2010.715454 37.7667 BFGS: 698 22:17:51 -2012.846627 37.7121 BFGS: 699 22:17:51 -2015.014785 37.6608 BFGS: 700 22:17:52 -2017.225736 37.6165 BFGS: 701 22:17:54 -2019.455678 37.5677 BFGS: 702 22:17:54 -2021.670317 37.4984 BFGS: 703 22:17:55 -2023.844703 37.4213 BFGS: 704 22:17:56 -2025.973567 37.3353 BFGS: 705 22:17:57 -2028.035185 37.2329 BFGS: 706 22:17:58 -2030.050694 37.1306 BFGS: 707 22:17:59 -2031.991524 37.0099 BFGS: 708 22:18:00 -2033.900129 36.9037 BFGS: 709 22:18:00 -2035.739227 36.7759 BFGS: 710 22:18:01 -2037.558223 36.6697 BFGS: 711 22:18:02 -2039.323110 36.5506 BFGS: 712 22:18:03 -2041.070050 36.4481 BFGS: 713 22:18:04 -2042.781169 36.3442 BFGS: 714 22:18:05 -2044.473294 36.2491 BFGS: 715 22:18:07 -2046.141974 36.1562 BFGS: 716 22:18:09 -2047.794418 36.0706 BFGS: 717 22:18:09 -2049.428844 35.9922 BFGS: 718 22:18:11 -2051.051322 35.9164 BFGS: 719 22:18:12 -2052.658613 35.8463 BFGS: 720 22:18:13 -2054.258050 35.7794 BFGS: 721 22:18:14 -2055.843299 35.7164 BFGS: 722 22:18:16 -2057.425390 35.6575 BFGS: 723 22:18:16 -2058.991947 35.5983 BFGS: 724 22:18:17 -2060.560013 35.5473 BFGS: 725 22:18:18 -2062.110678 35.4940 BFGS: 726 22:18:18 -2063.667458 35.4460 BFGS: 727 22:18:20 -2065.204951 35.3929 BFGS: 728 22:18:20 -2066.748964 35.3474 BFGS: 729 22:18:21 -2068.276003 35.2954 BFGS: 730 22:18:21 -2069.805208 35.2481 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00:43:58 -3136.646064 0.0022 BFGS: 9737 00:43:59 -3136.646064 0.0022 BFGS: 9738 00:43:59 -3136.646064 0.0022 BFGS: 9739 00:44:00 -3136.646064 0.0022 BFGS: 9740 00:44:00 -3136.646064 0.0022 BFGS: 9741 00:44:00 -3136.646064 0.0022 BFGS: 9742 00:44:01 -3136.646064 0.0022 BFGS: 9743 00:44:01 -3136.646064 0.0022 BFGS: 9744 00:44:02 -3136.646064 0.0022 BFGS: 9745 00:44:02 -3136.646064 0.0022 BFGS: 9746 00:44:02 -3136.646064 0.0022 BFGS: 9747 00:44:03 -3136.646064 0.0022 BFGS: 9748 00:44:03 -3136.646064 0.0022 BFGS: 9749 00:44:04 -3136.646064 0.0022 BFGS: 9750 00:44:04 -3136.646064 0.0022 BFGS: 9751 00:44:04 -3136.646064 0.0022 BFGS: 9752 00:44:05 -3136.646064 0.0022 BFGS: 9753 00:44:05 -3136.646064 0.0022 BFGS: 9754 00:44:06 -3136.646064 0.0022 BFGS: 9755 00:44:06 -3136.646064 0.0022 BFGS: 9756 00:44:07 -3136.646064 0.0022 BFGS: 9757 00:44:07 -3136.646064 0.0022 BFGS: 9758 00:44:07 -3136.646064 0.0022 BFGS: 9759 00:44:08 -3136.646064 0.0022 BFGS: 9760 00:44:08 -3136.646064 0.0022 BFGS: 9761 00:44:09 -3136.646064 0.0022 BFGS: 9762 00:44:09 -3136.646064 0.0022 BFGS: 9763 00:44:09 -3136.646064 0.0022 BFGS: 9764 00:44:10 -3136.646064 0.0022 BFGS: 9765 00:44:10 -3136.646064 0.0022 BFGS: 9766 00:44:11 -3136.646064 0.0022 BFGS: 9767 00:44:11 -3136.646064 0.0022 BFGS: 9768 00:44:12 -3136.646064 0.0022 BFGS: 9769 00:44:12 -3136.646064 0.0022 BFGS: 9770 00:44:13 -3136.646064 0.0022 BFGS: 9771 00:44:13 -3136.646064 0.0022 BFGS: 9772 00:44:13 -3136.646064 0.0022 BFGS: 9773 00:44:14 -3136.646064 0.0022 BFGS: 9774 00:44:14 -3136.646064 0.0022 BFGS: 9775 00:44:15 -3136.646064 0.0022 BFGS: 9776 00:44:15 -3136.646064 0.0022 BFGS: 9777 00:44:16 -3136.646064 0.0022 BFGS: 9778 00:44:16 -3136.646064 0.0022 BFGS: 9779 00:44:16 -3136.646064 0.0022 BFGS: 9780 00:44:17 -3136.646064 0.0022 BFGS: 9781 00:44:17 -3136.646064 0.0022 BFGS: 9782 00:44:18 -3136.646064 0.0022 BFGS: 9783 00:44:18 -3136.646064 0.0022 BFGS: 9784 00:44:18 -3136.646064 0.0022 BFGS: 9785 00:44:19 -3136.646064 0.0022 BFGS: 9786 00:44:19 -3136.646064 0.0022 BFGS: 9787 00:44:20 -3136.646064 0.0022 BFGS: 9788 00:44:20 -3136.646064 0.0022 BFGS: 9789 00:44:21 -3136.646064 0.0022 BFGS: 9790 00:44:21 -3136.646064 0.0022 BFGS: 9791 00:44:21 -3136.646064 0.0022 BFGS: 9792 00:44:22 -3136.646064 0.0022 BFGS: 9793 00:44:22 -3136.646064 0.0022 BFGS: 9794 00:44:23 -3136.646064 0.0022 BFGS: 9795 00:44:23 -3136.646064 0.0022 BFGS: 9796 00:44:23 -3136.646064 0.0022 BFGS: 9797 00:44:24 -3136.646064 0.0022 BFGS: 9798 00:44:24 -3136.646064 0.0022 BFGS: 9799 00:44:25 -3136.646064 0.0022 BFGS: 9800 00:44:25 -3136.646064 0.0022 BFGS: 9801 00:44:25 -3136.646064 0.0022 BFGS: 9802 00:44:26 -3136.646064 0.0022 BFGS: 9803 00:44:26 -3136.646064 0.0022 BFGS: 9804 00:44:27 -3136.646064 0.0022 BFGS: 9805 00:44:27 -3136.646064 0.0022 BFGS: 9806 00:44:27 -3136.646064 0.0022 BFGS: 9807 00:44:28 -3136.646064 0.0022 BFGS: 9808 00:44:28 -3136.646064 0.0022 BFGS: 9809 00:44:28 -3136.646064 0.0022 BFGS: 9810 00:44:29 -3136.646064 0.0022 BFGS: 9811 00:44:29 -3136.646064 0.0022 BFGS: 9812 00:44:30 -3136.646064 0.0022 BFGS: 9813 00:44:30 -3136.646064 0.0022 BFGS: 9814 00:44:30 -3136.646064 0.0022 BFGS: 9815 00:44:31 -3136.646064 0.0022 BFGS: 9816 00:44:31 -3136.646064 0.0022 BFGS: 9817 00:44:31 -3136.646064 0.0022 BFGS: 9818 00:44:32 -3136.646064 0.0022 BFGS: 9819 00:44:32 -3136.646064 0.0022 BFGS: 9820 00:44:32 -3136.646064 0.0022 BFGS: 9821 00:44:33 -3136.646064 0.0022 BFGS: 9822 00:44:33 -3136.646064 0.0022 BFGS: 9823 00:44:33 -3136.646064 0.0022 BFGS: 9824 00:44:34 -3136.646064 0.0022 BFGS: 9825 00:44:34 -3136.646064 0.0022 BFGS: 9826 00:44:34 -3136.646064 0.0022 BFGS: 9827 00:44:35 -3136.646064 0.0022 BFGS: 9828 00:44:35 -3136.646064 0.0022 BFGS: 9829 00:44:35 -3136.646064 0.0022 BFGS: 9830 00:44:36 -3136.646064 0.0022 BFGS: 9831 00:44:36 -3136.646064 0.0022 BFGS: 9832 00:44:36 -3136.646064 0.0022 BFGS: 9833 00:44:37 -3136.646064 0.0022 BFGS: 9834 00:44:37 -3136.646064 0.0022 BFGS: 9835 00:44:38 -3136.646064 0.0022 BFGS: 9836 00:44:38 -3136.646064 0.0022 BFGS: 9837 00:44:39 -3136.646064 0.0022 BFGS: 9838 00:44:39 -3136.646064 0.0022 BFGS: 9839 00:44:40 -3136.646064 0.0022 BFGS: 9840 00:44:40 -3136.646064 0.0022 BFGS: 9841 00:44:40 -3136.646064 0.0022 BFGS: 9842 00:44:41 -3136.646064 0.0022 BFGS: 9843 00:44:41 -3136.646064 0.0022 BFGS: 9844 00:44:42 -3136.646064 0.0022 BFGS: 9845 00:44:42 -3136.646064 0.0022 BFGS: 9846 00:44:43 -3136.646064 0.0022 BFGS: 9847 00:44:43 -3136.646064 0.0022 BFGS: 9848 00:44:43 -3136.646064 0.0022 BFGS: 9849 00:44:44 -3136.646064 0.0022 BFGS: 9850 00:44:44 -3136.646064 0.0022 BFGS: 9851 00:44:45 -3136.646064 0.0022 BFGS: 9852 00:44:45 -3136.646064 0.0022 BFGS: 9853 00:44:46 -3136.646064 0.0022 BFGS: 9854 00:44:46 -3136.646064 0.0022 BFGS: 9855 00:44:46 -3136.646064 0.0022 BFGS: 9856 00:44:47 -3136.646064 0.0022 BFGS: 9857 00:44:47 -3136.646064 0.0022 BFGS: 9858 00:44:48 -3136.646064 0.0022 BFGS: 9859 00:44:48 -3136.646064 0.0022 BFGS: 9860 00:44:49 -3136.646064 0.0022 BFGS: 9861 00:44:49 -3136.646064 0.0022 BFGS: 9862 00:44:50 -3136.646064 0.0022 BFGS: 9863 00:44:50 -3136.646064 0.0022 BFGS: 9864 00:44:50 -3136.646064 0.0022 BFGS: 9865 00:44:51 -3136.646064 0.0022 BFGS: 9866 00:44:51 -3136.646064 0.0022 BFGS: 9867 00:44:52 -3136.646064 0.0022 BFGS: 9868 00:44:52 -3136.646064 0.0022 BFGS: 9869 00:44:53 -3136.646064 0.0022 BFGS: 9870 00:44:53 -3136.646064 0.0022 BFGS: 9871 00:44:53 -3136.646064 0.0022 BFGS: 9872 00:44:54 -3136.646064 0.0022 BFGS: 9873 00:44:54 -3136.646064 0.0022 BFGS: 9874 00:44:55 -3136.646064 0.0022 BFGS: 9875 00:44:55 -3136.646064 0.0022 BFGS: 9876 00:44:55 -3136.646064 0.0022 BFGS: 9877 00:44:56 -3136.646064 0.0022 BFGS: 9878 00:44:56 -3136.646064 0.0022 BFGS: 9879 00:44:57 -3136.646064 0.0022 BFGS: 9880 00:44:57 -3136.646064 0.0022 BFGS: 9881 00:44:58 -3136.646064 0.0022 BFGS: 9882 00:44:58 -3136.646064 0.0022 BFGS: 9883 00:44:58 -3136.646064 0.0022 BFGS: 9884 00:44:59 -3136.646064 0.0022 BFGS: 9885 00:44:59 -3136.646064 0.0022 BFGS: 9886 00:44:59 -3136.646064 0.0022 BFGS: 9887 00:45:00 -3136.646064 0.0022 BFGS: 9888 00:45:00 -3136.646064 0.0022 BFGS: 9889 00:45:01 -3136.646064 0.0022 BFGS: 9890 00:45:01 -3136.646064 0.0022 BFGS: 9891 00:45:02 -3136.646064 0.0022 BFGS: 9892 00:45:02 -3136.646064 0.0022 BFGS: 9893 00:45:02 -3136.646064 0.0022 BFGS: 9894 00:45:03 -3136.646064 0.0022 BFGS: 9895 00:45:03 -3136.646064 0.0022 BFGS: 9896 00:45:04 -3136.646064 0.0022 BFGS: 9897 00:45:04 -3136.646064 0.0022 BFGS: 9898 00:45:04 -3136.646064 0.0022 BFGS: 9899 00:45:05 -3136.646064 0.0022 BFGS: 9900 00:45:05 -3136.646064 0.0022 BFGS: 9901 00:45:06 -3136.646064 0.0022 BFGS: 9902 00:45:06 -3136.646064 0.0022 BFGS: 9903 00:45:07 -3136.646064 0.0022 BFGS: 9904 00:45:07 -3136.646064 0.0022 BFGS: 9905 00:45:07 -3136.646064 0.0022 BFGS: 9906 00:45:08 -3136.646064 0.0022 BFGS: 9907 00:45:08 -3136.646064 0.0022 BFGS: 9908 00:45:09 -3136.646064 0.0022 BFGS: 9909 00:45:09 -3136.646064 0.0022 BFGS: 9910 00:45:09 -3136.646064 0.0022 BFGS: 9911 00:45:10 -3136.646064 0.0022 BFGS: 9912 00:45:10 -3136.646064 0.0022 BFGS: 9913 00:45:11 -3136.646064 0.0022 BFGS: 9914 00:45:11 -3136.646064 0.0022 BFGS: 9915 00:45:11 -3136.646064 0.0022 BFGS: 9916 00:45:12 -3136.646064 0.0022 BFGS: 9917 00:45:12 -3136.646064 0.0022 BFGS: 9918 00:45:13 -3136.646064 0.0022 BFGS: 9919 00:45:13 -3136.646064 0.0022 BFGS: 9920 00:45:13 -3136.646064 0.0022 BFGS: 9921 00:45:14 -3136.646064 0.0022 BFGS: 9922 00:45:14 -3136.646064 0.0022 BFGS: 9923 00:45:15 -3136.646064 0.0022 BFGS: 9924 00:45:15 -3136.646064 0.0022 BFGS: 9925 00:45:15 -3136.646064 0.0022 BFGS: 9926 00:45:16 -3136.646064 0.0022 BFGS: 9927 00:45:16 -3136.646064 0.0022 BFGS: 9928 00:45:17 -3136.646064 0.0022 BFGS: 9929 00:45:17 -3136.646064 0.0022 BFGS: 9930 00:45:17 -3136.646064 0.0022 BFGS: 9931 00:45:18 -3136.646064 0.0022 BFGS: 9932 00:45:18 -3136.646064 0.0022 BFGS: 9933 00:45:19 -3136.646064 0.0022 BFGS: 9934 00:45:19 -3136.646064 0.0022 BFGS: 9935 00:45:19 -3136.646064 0.0022 BFGS: 9936 00:45:20 -3136.646064 0.0022 BFGS: 9937 00:45:20 -3136.646064 0.0022 BFGS: 9938 00:45:21 -3136.646064 0.0022 BFGS: 9939 00:45:21 -3136.646064 0.0022 BFGS: 9940 00:45:21 -3136.646064 0.0022 BFGS: 9941 00:45:22 -3136.646064 0.0022 BFGS: 9942 00:45:22 -3136.646064 0.0022 BFGS: 9943 00:45:23 -3136.646064 0.0022 BFGS: 9944 00:45:23 -3136.646064 0.0022 BFGS: 9945 00:45:24 -3136.646064 0.0022 BFGS: 9946 00:45:24 -3136.646064 0.0022 BFGS: 9947 00:45:24 -3136.646064 0.0022 BFGS: 9948 00:45:25 -3136.646064 0.0022 BFGS: 9949 00:45:25 -3136.646064 0.0022 BFGS: 9950 00:45:26 -3136.646064 0.0022 BFGS: 9951 00:45:26 -3136.646064 0.0022 BFGS: 9952 00:45:27 -3136.646064 0.0022 BFGS: 9953 00:45:27 -3136.646064 0.0022 BFGS: 9954 00:45:27 -3136.646064 0.0022 BFGS: 9955 00:45:28 -3136.646064 0.0022 BFGS: 9956 00:45:28 -3136.646064 0.0022 BFGS: 9957 00:45:29 -3136.646064 0.0022 BFGS: 9958 00:45:29 -3136.646064 0.0022 BFGS: 9959 00:45:30 -3136.646064 0.0022 BFGS: 9960 00:45:30 -3136.646064 0.0022 BFGS: 9961 00:45:30 -3136.646064 0.0022 BFGS: 9962 00:45:30 -3136.646064 0.0022 BFGS: 9963 00:45:31 -3136.646064 0.0022 BFGS: 9964 00:45:31 -3136.646064 0.0022 BFGS: 9965 00:45:31 -3136.646064 0.0022 BFGS: 9966 00:45:32 -3136.646064 0.0022 BFGS: 9967 00:45:33 -3136.646064 0.0022 BFGS: 9968 00:45:33 -3136.646064 0.0022 BFGS: 9969 00:45:33 -3136.646064 0.0022 BFGS: 9970 00:45:34 -3136.646064 0.0022 BFGS: 9971 00:45:34 -3136.646064 0.0022 BFGS: 9972 00:45:34 -3136.646064 0.0022 BFGS: 9973 00:45:35 -3136.646064 0.0022 BFGS: 9974 00:45:35 -3136.646064 0.0022 BFGS: 9975 00:45:36 -3136.646064 0.0022 BFGS: 9976 00:45:36 -3136.646064 0.0022 BFGS: 9977 00:45:36 -3136.646064 0.0022 BFGS: 9978 00:45:37 -3136.646064 0.0022 BFGS: 9979 00:45:37 -3136.646064 0.0022 BFGS: 9980 00:45:38 -3136.646064 0.0022 BFGS: 9981 00:45:38 -3136.646064 0.0022 BFGS: 9982 00:45:39 -3136.646064 0.0022 BFGS: 9983 00:45:39 -3136.646064 0.0022 BFGS: 9984 00:45:40 -3136.646064 0.0022 BFGS: 9985 00:45:40 -3136.646064 0.0022 BFGS: 9986 00:45:41 -3136.646064 0.0022 BFGS: 9987 00:45:41 -3136.646064 0.0022 BFGS: 9988 00:45:41 -3136.646064 0.0022 BFGS: 9989 00:45:42 -3136.646064 0.0022 BFGS: 9990 00:45:42 -3136.646064 0.0022 BFGS: 9991 00:45:42 -3136.646064 0.0022 BFGS: 9992 00:45:43 -3136.646064 0.0022 BFGS: 9993 00:45:43 -3136.646064 0.0022 BFGS: 9994 00:45:44 -3136.646064 0.0022 BFGS: 9995 00:45:44 -3136.646064 0.0022 BFGS: 9996 00:45:44 -3136.646064 0.0022 BFGS: 9997 00:45:45 -3136.646064 0.0022 BFGS: 9998 00:45:45 -3136.646064 0.0022 BFGS: 9999 00:45:45 -3136.646064 0.0022 BFGS: 10000 00:45:46 -3136.646064 0.0022 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.004811890600701573 eV/Angstrom Maximum stress component: 0.0001048765894187984 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 = [[0.59336064 0.85559422 0.88522868] [0.40663936 0.35559422 0.61477132] [0.40663936 0.14440578 0.11477132] [0.59336064 0.64440578 0.38522868] [0.6338174 0.90895585 0.01534594] [0.3661826 0.40895585 0.48465406] [0.3661826 0.09104415 0.98465406] [0.6338174 0.59104415 0.51534594] [0.86823782 0.52512098 0.46426315] [0.13176218 0.02512098 0.03573685] [0.13176218 0.47487902 0.53573685] [0.86823782 0.97487902 0.96426315] [0.93014691 0.66389643 0.55239594] [0.06985309 0.16389643 0.94760406] [0.06985309 0.33610357 0.44760406] [0.93014691 0.83610357 0.05239594] [0.12567167 0.81654496 0.62901329] [0.87432833 0.31654496 0.87098671] [0.87432833 0.18345504 0.37098671] [0.12567167 0.68345504 0.12901329] [0.19470974 0.96908132 0.60962766] [0.80529026 0.46908132 0.89037234] [0.80529026 0.03091868 0.39037234] [0.19470974 0.53091868 0.10962766] [0.41022941 0.41452241 0.9641533 ] [0.58977059 0.91452241 0.5358467 ] [0.58977059 0.58547759 0.0358467 ] [0.41022941 0.08547759 0.4641533 ] [0.51446896 0.32021945 0.98114627] [0.48553104 0.82021945 0.51885373] [0.48553104 0.67978055 0.01885373] [0.51446896 0.17978055 0.48114627] [0.87728169 0.85456479 0.00541162] [0.12271831 0.35456479 0.49458838] [0.12271831 0.14543521 0.99458838] [0.87728169 0.64543521 0.50541162] [0.01780017 0.60141724 0.97299227] [0.98219983 0.10141724 0.52700773] [0.98219983 0.39858276 0.02700773] [0.01780017 0.89858276 0.47299227] [0.90548841 0.72527552 0.09931894] [0.09451159 0.22527552 0.40068106] [0.09451159 0.27472448 0.90068106] [0.90548841 0.77472448 0.59931894] [0.22395813 0.04205012 0.07195797] [0.77604187 0.54205012 0.42804203] [0.77604187 0.95794988 0.92804203] [0.22395813 0.45794988 0.57195797] [0.26826261 0.10475685 0.87955281] [0.73173739 0.60475685 0.62044719] [0.73173739 0.89524315 0.12044719] [0.26826261 0.39524315 0.37955281] [0.62215092 0.54433106 0.95248902] [0.37784908 0.04433106 0.54751098] [0.37784908 0.45566894 0.04751098] [0.62215092 0.95566894 0.45248902] [0.80987934 0.60750117 0.04010599] [0.19012066 0.10750117 0.45989401] [0.19012066 0.39249883 0.95989401] [0.80987934 0.89249883 0.54010599] [0.34613966 0.69302435 0.96280624] [0.65386034 0.19302435 0.53719376] [0.65386034 0.30697565 0.03719376] [0.34613966 0.80697565 0.46280624] [0.31482399 0.69847584 0.57614365] [0.68517601 0.19847584 0.92385635] [0.68517601 0.30152416 0.42385635] [0.31482399 0.80152416 0.07614365] [0.03233458 0.9314989 0.11582402] [0.96766542 0.4314989 0.38417598] [0.96766542 0.0685011 0.88417598] [0.03233458 0.5685011 0.61582402] [0.09433491 0.88757342 0.96591298] [0.90566509 0.38757342 0.53408702] [0.90566509 0.11242658 0.03408702] [0.09433491 0.61242658 0.46591298] [0.47861073 0.36497253 0.88123152] [0.52138927 0.86497253 0.61876848] [0.52138927 0.63502747 0.11876848] [0.47861073 0.13502747 0.38123152] [0.09209707 0.87107417 0.54708926] [0.90790293 0.37107417 0.95291074] [0.90790293 0.12892583 0.45291074] [0.09209707 0.62892583 0.04708926] [0.87538281 0.77818735 0.42778834] [0.12461719 0.27818735 0.07221166] [0.12461719 0.22181265 0.57221166] [0.87538281 0.72181265 0.92778834] [0.21874566 0.63115884 0.77944009] [0.78125434 0.13115884 0.72055991] [0.78125434 0.36884116 0.22055991] [0.21874566 0.86884116 0.27944009]] cellpar = Cell([[4.282471497498635, 1.3790923165461192e-17, -0.3857266844381658], [-4.863991198380939e-17, 3.44150911443013, -7.662092732959949e-17], [3.493879508745356, -6.531456501304623e-17, 10.488398810844657]]) forces = [[-9.66374284e-04 -5.88761793e-04 7.80335821e-04] [ 9.66374284e-04 -5.88761793e-04 -7.80335821e-04] [ 9.66374284e-04 5.88761793e-04 -7.80335821e-04] [-9.66374284e-04 5.88761793e-04 7.80335821e-04] [ 1.85227171e-03 9.53619726e-04 4.25620657e-04] [-1.85227171e-03 9.53619726e-04 -4.25620657e-04] [-1.85227171e-03 -9.53619726e-04 -4.25620657e-04] [ 1.85227171e-03 -9.53619726e-04 4.25620657e-04] [-1.17103744e-03 2.49143480e-04 5.10751825e-04] [ 1.17103744e-03 2.49143480e-04 -5.10751825e-04] [ 1.17103744e-03 -2.49143480e-04 -5.10751825e-04] [-1.17103744e-03 -2.49143480e-04 5.10751825e-04] [ 2.83083503e-03 1.72309142e-03 -1.79679672e-03] [-2.83083503e-03 1.72309142e-03 1.79679672e-03] [-2.83083503e-03 -1.72309142e-03 1.79679672e-03] [ 2.83083503e-03 -1.72309142e-03 -1.79679672e-03] [-6.21600168e-04 -8.12723696e-04 -6.51207564e-05] [ 6.21600168e-04 -8.12723696e-04 6.51207564e-05] [ 6.21600168e-04 8.12723696e-04 6.51207564e-05] [-6.21600168e-04 8.12723696e-04 -6.51207564e-05] [-6.27381079e-04 1.48876136e-03 1.14394904e-03] [ 6.27381079e-04 1.48876136e-03 -1.14394904e-03] [ 6.27381079e-04 -1.48876136e-03 -1.14394904e-03] [-6.27381079e-04 -1.48876136e-03 1.14394904e-03] [ 1.27274038e-03 2.61612866e-04 -6.76890085e-04] [-1.27274038e-03 2.61612866e-04 6.76890085e-04] [-1.27274038e-03 -2.61612866e-04 6.76890085e-04] [ 1.27274038e-03 -2.61612866e-04 -6.76890085e-04] [-2.12195849e-04 8.79580459e-04 1.71312081e-04] [ 2.12195849e-04 8.79580459e-04 -1.71312081e-04] [ 2.12195849e-04 -8.79580459e-04 -1.71312081e-04] [-2.12195849e-04 -8.79580459e-04 1.71312081e-04] [-4.31840534e-04 3.61175177e-04 9.53076067e-04] [ 4.31840534e-04 3.61175177e-04 -9.53076067e-04] [ 4.31840534e-04 -3.61175177e-04 -9.53076067e-04] [-4.31840534e-04 -3.61175177e-04 9.53076067e-04] [-1.21215884e-03 -4.84773057e-04 3.27254452e-04] [ 1.21215884e-03 -4.84773057e-04 -3.27254452e-04] [ 1.21215884e-03 4.84773057e-04 -3.27254452e-04] [-1.21215884e-03 4.84773057e-04 3.27254452e-04] [ 5.79665200e-04 1.06870887e-04 -1.36873172e-03] [-5.79665200e-04 1.06870887e-04 1.36873172e-03] [-5.79665200e-04 -1.06870887e-04 1.36873172e-03] [ 5.79665200e-04 -1.06870887e-04 -1.36873172e-03] [-2.26684931e-05 -1.03463925e-03 2.29700751e-04] [ 2.26684931e-05 -1.03463925e-03 -2.29700751e-04] [ 2.26684931e-05 1.03463925e-03 -2.29700751e-04] [-2.26684931e-05 1.03463925e-03 2.29700751e-04] [ 3.56451881e-04 -1.21607645e-03 -4.81975766e-04] [-3.56451881e-04 -1.21607645e-03 4.81975766e-04] [-3.56451881e-04 1.21607645e-03 4.81975766e-04] [ 3.56451881e-04 1.21607645e-03 -4.81975766e-04] [-9.47998218e-05 -2.60806745e-03 -5.97798398e-04] [ 9.47998218e-05 -2.60806745e-03 5.97798398e-04] [ 9.47998218e-05 2.60806745e-03 5.97798398e-04] [-9.47998218e-05 2.60806745e-03 -5.97798398e-04] [ 1.77275165e-03 4.81189060e-03 1.26658527e-04] [-1.77275165e-03 4.81189060e-03 -1.26658527e-04] [-1.77275165e-03 -4.81189060e-03 -1.26658527e-04] [ 1.77275165e-03 -4.81189060e-03 1.26658527e-04] [-2.76333003e-04 -1.48311714e-04 -6.43772350e-04] [ 2.76333003e-04 -1.48311714e-04 6.43772350e-04] [ 2.76333003e-04 1.48311714e-04 6.43772350e-04] [-2.76333003e-04 1.48311714e-04 -6.43772350e-04] [ 2.07991783e-03 -8.63395281e-04 -1.07836056e-03] [-2.07991783e-03 -8.63395281e-04 1.07836056e-03] [-2.07991783e-03 8.63395281e-04 1.07836056e-03] [ 2.07991783e-03 8.63395281e-04 -1.07836056e-03] [-8.28280909e-04 4.82779220e-04 -9.98183378e-05] [ 8.28280909e-04 4.82779220e-04 9.98183378e-05] [ 8.28280909e-04 -4.82779220e-04 9.98183378e-05] [-8.28280909e-04 -4.82779220e-04 -9.98183378e-05] [ 7.62286122e-04 -6.74664724e-04 -7.54017582e-04] [-7.62286122e-04 -6.74664724e-04 7.54017582e-04] [-7.62286122e-04 6.74664724e-04 7.54017582e-04] [ 7.62286122e-04 6.74664724e-04 -7.54017582e-04] [-4.30532618e-04 -3.96877449e-04 5.77550852e-04] [ 4.30532618e-04 -3.96877449e-04 -5.77550852e-04] [ 4.30532618e-04 3.96877449e-04 -5.77550852e-04] [-4.30532618e-04 3.96877449e-04 5.77550852e-04] [ 8.00334456e-04 1.02762199e-03 -5.10270685e-04] [-8.00334456e-04 1.02762199e-03 5.10270685e-04] [-8.00334456e-04 -1.02762199e-03 5.10270685e-04] [ 8.00334456e-04 -1.02762199e-03 -5.10270685e-04] [-1.83392778e-03 -1.57284304e-03 6.55977507e-04] [ 1.83392778e-03 -1.57284304e-03 -6.55977507e-04] [ 1.83392778e-03 1.57284304e-03 -6.55977507e-04] [-1.83392778e-03 1.57284304e-03 6.55977507e-04] [-6.80821421e-05 6.38701501e-04 1.54285627e-03] [ 6.80821421e-05 6.38701501e-04 -1.54285627e-03] [ 6.80821421e-05 -6.38701501e-04 -1.54285627e-03] [-6.80821421e-05 -6.38701501e-04 1.54285627e-03]] stress = [-6.34430759e-05 5.16044060e-05 1.51192704e-05 -9.45171958e-21 -1.04876589e-04 5.44868180e-20] energy per atom = -34.09397896069316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0