element(s): ['B', 'H', 'N'] AFLOW prototype label: A2B8C_oP88_19_4a_16a_2a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2855', '1.1116891', '1.1773339', '0.63435463', '0.33683719', '0.81008936', '0.75518075', '0.31703945', '0.95959806', '0.84997629', '0.35351221', '0.79889357', '0.24697444', '0.37523734', '0.5649317', '0.11814262', '0.389435', '0.50838518', '0.58358674', '0.31888458', '0.93167904', '0.92295277', '0.33416087', '0.91133894', '0.88871871', '0.47589312', '0.76545085', '0.90529739', '0.25786798', '0.72702701', '0.75701676', '0.41161065', '0.045339829', '0.76779136', '0.19535328', '0.0045698526', '0.58481919', '0.22995516', '0.75025804', '0.57206391', '0.45076807', '0.77708717', '0.35875305', '0.42626844', '0.50161347', '0.14112387', '0.41980971', '0.76883209', '0.34302131', '0.43493278', '0.76769575', '0.22953261', '0.56166764', '0.69817216', '0.19766756', '0.14807049', '0.63909066', '0.2939716', '0.15834514', '0.49170969', '0.39172893', '0.18945334', '0.63584937', '0.28343764', '0.20690486', '0.58628954', '0.23934898', '0.4509925', '0.7109055'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] representative atom coordinates = [[0.63435463 0.33683719 0.81008936] [0.75518075 0.31703945 0.95959806] [0.84997629 0.35351221 0.79889357] [0.24697444 0.37523734 0.5649317 ] [0.11814262 0.389435 0.50838518] [0.58358674 0.31888458 0.93167904] [0.92295277 0.33416087 0.91133894] [0.88871871 0.47589312 0.76545085] [0.90529739 0.25786798 0.72702701] [0.75701676 0.41161065 0.04533983] [0.76779136 0.19535328 0.00456985] [0.58481919 0.22995516 0.75025804] [0.57206391 0.45076807 0.77708717] [0.35875305 0.42626844 0.50161347] [0.14112387 0.41980971 0.76883209] [0.34302131 0.43493278 0.76769575] [0.22953261 0.56166764 0.69817216] [0.19766756 0.14807049 0.63909066] [0.2939716 0.15834514 0.49170969] [0.39172893 0.18945334 0.63584937] [0.28343764 0.20690486 0.58628954] [0.23934898 0.4509925 0.7109055 ]] spacegroup = 19 cell = [[8.2855, 0, 0], [0, 9.2109, 0], [0, 0, 9.7548]] ========================================= Step Time Energy fmax BFGS: 0 11:25:43 -399.885178 11.0660 BFGS: 1 11:25:44 -410.553252 12.8952 BFGS: 2 11:25:46 -417.229933 8.7298 BFGS: 3 11:25:47 -421.219036 10.6587 BFGS: 4 11:25:48 -425.120145 8.6372 BFGS: 5 11:25:49 -427.975120 8.4178 BFGS: 6 11:25:50 -430.161762 5.9292 BFGS: 7 11:25:51 -430.385599 11.4352 BFGS: 8 11:25:53 -431.938058 9.1296 BFGS: 9 11:25:56 -427.316969 17.4837 BFGS: 10 11:26:02 -426.631867 34.8700 BFGS: 11 11:26:06 -427.048567 21.0917 BFGS: 12 11:26:11 -420.834828 49.3100 BFGS: 13 11:26:15 -426.976156 19.1889 BFGS: 14 11:26:21 -423.804739 38.2761 BFGS: 15 11:26:25 -425.719928 18.8521 BFGS: 16 11:26:29 -425.250696 32.5001 BFGS: 17 11:26:32 -429.709992 14.7408 BFGS: 18 11:26:34 -427.996026 17.6390 BFGS: 19 11:26:35 -429.891771 12.8790 BFGS: 20 11:26:39 -431.989999 8.1381 BFGS: 21 11:26:42 -432.704073 8.8032 BFGS: 22 11:26:47 -433.916799 5.2990 BFGS: 23 11:26:51 -432.083458 11.1651 BFGS: 24 11:26:58 -434.938286 5.3543 BFGS: 25 11:26:59 -432.639292 23.8332 BFGS: 26 11:27:01 -436.138939 4.8482 BFGS: 27 11:27:03 -436.168815 8.6640 BFGS: 28 11:27:05 -438.326599 8.5716 BFGS: 29 11:27:10 -441.133294 10.5629 BFGS: 30 11:27:13 -444.000312 12.9750 BFGS: 31 11:27:16 -446.355450 19.4044 BFGS: 32 11:27:21 -450.913988 18.9023 BFGS: 33 11:27:26 -454.087565 23.9509 BFGS: 34 11:27:27 -461.135589 15.1923 BFGS: 35 11:27:34 -465.064594 16.4083 BFGS: 36 11:27:38 -466.161535 14.2173 BFGS: 37 11:27:40 -467.749974 11.2317 BFGS: 38 11:27:44 -469.423319 14.1387 BFGS: 39 11:27:45 -470.961035 13.0942 BFGS: 40 11:27:46 -472.432920 12.4890 BFGS: 41 11:27:49 -473.901128 13.6844 BFGS: 42 11:27:52 -475.346528 16.5662 BFGS: 43 11:27:55 -476.729585 18.0473 BFGS: 44 11:28:00 -478.347967 21.5713 BFGS: 45 11:28:03 -480.618596 21.8999 BFGS: 46 11:28:05 -482.798603 19.8594 BFGS: 47 11:28:09 -485.195186 20.3589 BFGS: 48 11:28:11 -487.750967 20.3615 BFGS: 49 11:28:14 -490.401900 20.4148 BFGS: 50 11:28:15 -493.150555 19.9575 BFGS: 51 11:28:17 -496.223628 18.5899 BFGS: 52 11:28:19 -499.265085 18.4405 BFGS: 53 11:28:19 -502.377335 17.5801 BFGS: 54 11:28:22 -505.640221 18.4551 BFGS: 55 11:28:24 -508.816991 21.2964 BFGS: 56 11:28:26 -512.113179 30.2375 BFGS: 57 11:28:28 -515.665355 38.9301 BFGS: 58 11:28:30 -518.978578 47.9949 BFGS: 59 11:28:31 -522.681382 56.1437 BFGS: 60 11:28:33 -526.437492 49.6318 BFGS: 61 11:28:35 -530.025836 48.1463 BFGS: 62 11:28:38 -533.393111 45.5530 BFGS: 63 11:28:42 -536.845341 42.1236 BFGS: 64 11:28:44 -541.182095 40.8386 BFGS: 65 11:28:47 -547.459934 34.6149 BFGS: 66 11:28:50 -552.148721 33.7453 BFGS: 67 11:28:52 -562.759230 29.0280 BFGS: 68 11:28:55 -576.314157 24.0696 BFGS: 69 11:28:57 -592.165510 26.2246 BFGS: 70 11:28:59 -600.641814 42.8828 BFGS: 71 11:29:00 -612.965089 45.0434 BFGS: 72 11:29:02 -624.827090 46.6684 BFGS: 73 11:29:03 -636.889648 43.8136 BFGS: 74 11:29:04 -647.768912 41.1800 BFGS: 75 11:29:07 -657.592605 42.0362 BFGS: 76 11:29:08 -666.350453 46.7854 BFGS: 77 11:29:09 -674.674239 52.3215 BFGS: 78 11:29:12 -682.102557 35.6036 BFGS: 79 11:29:15 -687.711631 51.2556 BFGS: 80 11:29:16 -694.128383 45.0684 BFGS: 81 11:29:19 -698.529886 41.3095 BFGS: 82 11:29:20 -703.665804 28.9128 BFGS: 83 11:29:22 -709.034292 25.3522 BFGS: 84 11:29:24 -714.951569 30.0864 BFGS: 85 11:29:26 -721.339951 37.2440 BFGS: 86 11:29:30 -729.940554 46.7134 BFGS: 87 11:29:33 -738.079156 33.5238 BFGS: 88 11:29:36 -747.239578 26.8244 BFGS: 89 11:29:39 -755.512615 27.5245 BFGS: 90 11:29:42 -763.670448 23.5211 BFGS: 91 11:29:45 -771.314312 21.4336 BFGS: 92 11:29:47 -777.581639 24.0906 BFGS: 93 11:29:48 -784.343334 31.4347 BFGS: 94 11:29:49 -790.559304 46.8807 BFGS: 95 11:29:52 -795.957670 90.2585 BFGS: 96 11:29:55 -805.030295 83.1093 BFGS: 97 11:29:55 -813.519346 85.6290 BFGS: 98 11:29:58 -815.802272 80.1616 BFGS: 99 11:30:00 -825.024786 80.3402 BFGS: 100 11:30:02 -832.747163 79.2884 BFGS: 101 11:30:05 -837.382768 77.4925 BFGS: 102 11:30:07 -851.445810 66.0563 BFGS: 103 11:30:12 -860.483754 56.8452 BFGS: 104 11:30:14 -867.424352 57.5688 BFGS: 105 11:30:16 -871.415288 56.7638 BFGS: 106 11:30:19 -879.143385 47.4398 BFGS: 107 11:30:21 -885.676034 57.9918 BFGS: 108 11:30:23 -891.599210 54.5452 BFGS: 109 11:30:24 -896.966917 55.0898 BFGS: 110 11:30:26 -902.357153 56.3979 BFGS: 111 11:30:29 -907.743227 58.2368 BFGS: 112 11:30:31 -912.909200 67.7162 BFGS: 113 11:30:32 -918.497965 77.0018 BFGS: 114 11:30:34 -924.841762 74.5693 BFGS: 115 11:30:40 -930.313097 91.9752 BFGS: 116 11:30:43 -935.631213 84.2554 BFGS: 117 11:30:44 -941.977699 83.9278 BFGS: 118 11:30:45 -947.301708 67.4808 BFGS: 119 11:30:49 -952.265949 59.3449 BFGS: 120 11:30:52 -957.051924 52.9989 BFGS: 121 11:30:54 -961.457785 54.2440 BFGS: 122 11:30:57 -966.039927 49.3508 BFGS: 123 11:30:59 -970.967733 49.1129 BFGS: 124 11:31:03 -976.078639 50.3710 BFGS: 125 11:31:06 -981.347273 52.0448 BFGS: 126 11:31:08 -986.067437 65.4748 BFGS: 127 11:31:11 -990.592863 66.3442 BFGS: 128 11:31:16 -995.008116 72.2175 BFGS: 129 11:31:19 -998.819918 72.2598 BFGS: 130 11:31:21 -1002.434657 72.4951 BFGS: 131 11:31:23 -1008.016457 63.4078 BFGS: 132 11:31:26 -1012.547266 61.2262 BFGS: 133 11:31:28 -1017.017110 55.7079 BFGS: 134 11:31:30 -1021.088042 52.8241 BFGS: 135 11:31:33 -1024.954911 51.4841 BFGS: 136 11:31:35 -1028.719015 47.9440 BFGS: 137 11:31:36 -1032.256698 45.3145 BFGS: 138 11:31:37 -1035.697571 42.1282 BFGS: 139 11:31:38 -1039.031929 39.3995 BFGS: 140 11:31:39 -1042.353194 36.7283 BFGS: 141 11:31:41 -1045.646043 35.0717 BFGS: 142 11:31:43 -1049.345514 34.4828 BFGS: 143 11:31:44 -1052.997265 33.4341 BFGS: 144 11:31:46 -1056.704324 32.2370 BFGS: 145 11:31:49 -1060.372718 30.7422 BFGS: 146 11:31:52 -1064.038245 28.8349 BFGS: 147 11:31:55 -1067.665406 27.7449 BFGS: 148 11:31:57 -1071.161636 30.6946 BFGS: 149 11:31:58 -1074.521575 33.5874 BFGS: 150 11:31:59 -1077.834375 36.0615 BFGS: 151 11:32:00 -1081.178811 38.2945 BFGS: 152 11:32:01 -1084.701970 40.2652 BFGS: 153 11:32:03 -1088.286254 42.7052 BFGS: 154 11:32:06 -1092.040875 43.9836 BFGS: 155 11:32:08 -1096.003678 47.1220 BFGS: 156 11:32:09 -1100.122661 43.3197 BFGS: 157 11:32:11 -1106.252109 42.9390 BFGS: 158 11:32:13 -1110.281003 46.1420 BFGS: 159 11:32:16 -1117.992397 39.8169 BFGS: 160 11:32:19 -1123.964518 40.5211 BFGS: 161 11:32:20 -1130.291475 39.7462 BFGS: 162 11:32:23 -1137.772344 36.2688 BFGS: 163 11:32:26 -1144.188292 26.7236 BFGS: 164 11:32:28 -1150.470878 33.0831 BFGS: 165 11:32:31 -1157.380337 40.3105 BFGS: 166 11:32:32 -1162.807641 42.9521 BFGS: 167 11:32:33 -1169.125666 39.5670 BFGS: 168 11:32:34 -1176.785638 41.9601 BFGS: 169 11:32:35 -1183.355090 45.0196 BFGS: 170 11:32:36 -1189.402589 38.9181 BFGS: 171 11:32:36 -1196.320707 47.8840 BFGS: 172 11:32:36 -1200.232038 41.9010 BFGS: 173 11:32:37 -1207.313600 30.5551 BFGS: 174 11:32:38 -1208.272544 44.3271 BFGS: 175 11:32:39 -1211.061753 25.3498 BFGS: 176 11:32:41 -1215.248703 21.8791 BFGS: 177 11:32:42 -1216.747016 21.3112 BFGS: 178 11:32:44 -1218.977362 17.2381 BFGS: 179 11:32:45 -1220.763337 20.4504 BFGS: 180 11:32:45 -1222.134708 20.4500 BFGS: 181 11:32:46 -1223.596966 19.1561 BFGS: 182 11:32:48 -1224.777679 17.5516 BFGS: 183 11:32:51 -1225.883495 16.7838 BFGS: 184 11:32:53 -1227.019382 17.4086 BFGS: 185 11:32:54 -1228.166272 18.4338 BFGS: 186 11:32:58 -1229.354667 19.4692 BFGS: 187 11:33:00 -1232.136853 29.9468 BFGS: 188 11:33:01 -1233.204659 31.8548 BFGS: 189 11:33:04 -1235.349489 26.0292 BFGS: 190 11:33:07 -1237.347251 22.3799 BFGS: 191 11:33:11 -1238.844989 20.2312 BFGS: 192 11:33:14 -1240.866259 21.6926 BFGS: 193 11:33:16 -1242.894632 24.1869 BFGS: 194 11:33:17 -1244.705364 26.2483 BFGS: 195 11:33:20 -1247.203149 24.7205 BFGS: 196 11:33:23 -1250.123791 22.0644 BFGS: 197 11:33:27 -1251.921535 20.7129 BFGS: 198 11:33:29 -1253.419031 21.7960 BFGS: 199 11:33:30 -1254.745346 24.5403 BFGS: 200 11:33:35 -1256.496591 19.0955 BFGS: 201 11:33:36 -1258.350700 17.9097 BFGS: 202 11:33:38 -1260.646089 19.4283 BFGS: 203 11:33:39 -1263.057990 24.8167 BFGS: 204 11:33:41 -1265.222933 28.4658 BFGS: 205 11:33:44 -1266.967498 23.5427 BFGS: 206 11:33:45 -1269.609317 19.4468 BFGS: 207 11:33:45 -1272.108423 20.7179 BFGS: 208 11:33:46 -1275.230995 22.8534 BFGS: 209 11:33:48 -1278.495241 26.2896 BFGS: 210 11:33:49 -1281.593865 28.2245 BFGS: 211 11:33:50 -1284.562692 25.4682 BFGS: 212 11:33:51 -1287.450862 21.6921 BFGS: 213 11:33:52 -1290.585571 18.9677 BFGS: 214 11:33:53 -1293.391790 25.1080 BFGS: 215 11:33:53 -1296.284996 19.0400 BFGS: 216 11:33:54 -1298.629422 24.4994 BFGS: 217 11:33:55 -1301.041799 23.2571 BFGS: 218 11:33:57 -1303.259416 25.5546 BFGS: 219 11:33:58 -1305.480739 25.6811 BFGS: 220 11:34:00 -1307.727203 26.3407 BFGS: 221 11:34:03 -1309.988784 26.5779 BFGS: 222 11:34:04 -1312.296864 26.2563 BFGS: 223 11:34:07 -1314.565240 25.7945 BFGS: 224 11:34:09 -1316.820685 24.6349 BFGS: 225 11:34:13 -1318.919547 23.1234 BFGS: 226 11:34:15 -1320.916256 21.6523 BFGS: 227 11:34:17 -1322.750601 19.2987 BFGS: 228 11:34:20 -1324.523379 18.1676 BFGS: 229 11:34:22 -1325.981570 17.5773 BFGS: 230 11:34:25 -1327.330274 16.1836 BFGS: 231 11:34:28 -1328.259343 15.4497 BFGS: 232 11:34:29 -1329.269458 14.3849 BFGS: 233 11:34:32 -1330.407316 14.6304 BFGS: 234 11:34:33 -1331.365783 15.5765 BFGS: 235 11:34:34 -1332.148875 15.5633 BFGS: 236 11:34:35 -1332.886933 15.4786 BFGS: 237 11:34:37 -1333.531194 14.9887 BFGS: 238 11:34:38 -1334.220015 15.4112 BFGS: 239 11:34:40 -1334.881205 15.4628 BFGS: 240 11:34:42 -1335.601451 15.9614 BFGS: 241 11:34:46 -1336.341485 15.7736 BFGS: 242 11:34:48 -1337.138089 16.0423 BFGS: 243 11:34:50 -1337.987156 15.6868 BFGS: 244 11:34:52 -1338.881073 15.8399 BFGS: 245 11:34:55 -1339.839290 15.4347 BFGS: 246 11:34:57 -1340.826391 15.4875 BFGS: 247 11:35:00 -1341.882070 15.2264 BFGS: 248 11:35:01 -1342.955787 15.3440 BFGS: 249 11:35:03 -1344.054311 16.3113 BFGS: 250 11:35:06 -1345.135307 17.2188 BFGS: 251 11:35:08 -1346.177131 18.0306 BFGS: 252 11:35:12 -1347.170635 18.7176 BFGS: 253 11:35:13 -1348.103234 19.2542 BFGS: 254 11:35:18 -1349.056865 19.5968 BFGS: 255 11:35:21 -1350.376150 19.4719 BFGS: 256 11:35:23 -1352.340940 19.7080 BFGS: 257 11:35:26 -1353.949039 17.5462 BFGS: 258 11:35:27 -1357.004655 14.6215 BFGS: 259 11:35:28 -1358.852416 13.9161 BFGS: 260 11:35:29 -1359.758718 15.5130 BFGS: 261 11:35:31 -1360.375340 11.8466 BFGS: 262 11:35:33 -1361.062400 11.1602 BFGS: 263 11:35:35 -1361.716137 10.2738 BFGS: 264 11:35:36 -1362.353229 11.9102 BFGS: 265 11:35:37 -1362.846092 11.9864 BFGS: 266 11:35:41 -1363.243188 10.8157 BFGS: 267 11:35:42 -1363.579258 9.2902 BFGS: 268 11:35:45 -1363.876591 7.3220 BFGS: 269 11:35:46 -1364.162027 6.7691 BFGS: 270 11:35:49 -1364.442336 6.9942 BFGS: 271 11:35:51 -1364.692118 7.3294 BFGS: 272 11:35:52 -1364.941525 7.6506 BFGS: 273 11:35:55 -1365.153993 8.5112 BFGS: 274 11:35:56 -1365.562986 10.1506 BFGS: 275 11:35:57 -1365.985018 11.0476 BFGS: 276 11:35:58 -1366.459491 12.2837 BFGS: 277 11:35:59 -1366.878446 13.4989 BFGS: 278 11:35:59 -1367.339307 14.7741 BFGS: 279 11:36:00 -1367.939664 15.0586 BFGS: 280 11:36:01 -1368.573239 16.2764 BFGS: 281 11:36:02 -1369.172898 16.8180 BFGS: 282 11:36:02 -1369.821749 16.7413 BFGS: 283 11:36:03 -1370.381869 16.9549 BFGS: 284 11:36:04 -1371.057467 16.2407 BFGS: 285 11:36:04 -1371.574195 16.5127 BFGS: 286 11:36:05 -1372.194348 16.0828 BFGS: 287 11:36:06 -1372.751610 15.9875 BFGS: 288 11:36:07 -1373.336321 15.8320 BFGS: 289 11:36:08 -1373.908425 15.6846 BFGS: 290 11:36:10 -1374.489931 15.6170 BFGS: 291 11:36:12 -1375.069905 15.5017 BFGS: 292 11:36:14 -1375.655367 15.4866 BFGS: 293 11:36:17 -1376.243058 15.4171 BFGS: 294 11:36:19 -1376.836647 15.4290 BFGS: 295 11:36:20 -1377.432909 15.4041 BFGS: 296 11:36:24 -1378.033456 15.4408 BFGS: 297 11:36:26 -1378.640578 15.4421 BFGS: 298 11:36:26 -1379.247062 15.5056 BFGS: 299 11:36:28 -1379.864769 15.5232 BFGS: 300 11:36:28 -1380.476975 15.6207 BFGS: 301 11:36:29 -1381.108738 15.6261 BFGS: 302 11:36:31 -1381.719333 15.7636 BFGS: 303 11:36:33 -1382.362760 15.7610 BFGS: 304 11:36:34 -1382.976298 16.1389 BFGS: 305 11:36:36 -1383.620258 16.6197 BFGS: 306 11:36:37 -1384.242069 17.1077 BFGS: 307 11:36:39 -1384.882241 17.6120 BFGS: 308 11:36:40 -1385.510409 18.1167 BFGS: 309 11:36:43 -1386.148157 18.6323 BFGS: 310 11:36:45 -1386.779210 19.1383 BFGS: 311 11:36:49 -1387.414950 19.6550 BFGS: 312 11:36:49 -1388.046472 20.1500 BFGS: 313 11:36:50 -1388.679796 20.6585 BFGS: 314 11:36:51 -1389.310321 21.1330 BFGS: 315 11:36:54 -1389.940801 21.6256 BFGS: 316 11:36:55 -1390.568909 22.0707 BFGS: 317 11:36:56 -1391.195465 22.5378 BFGS: 318 11:36:57 -1391.820601 22.9591 BFGS: 319 11:36:58 -1392.443109 23.3889 BFGS: 320 11:37:00 -1393.064022 23.7929 BFGS: 321 11:37:02 -1393.682315 24.1697 BFGS: 322 11:37:03 -1394.297798 24.5623 BFGS: 323 11:37:04 -1394.912158 24.8768 BFGS: 324 11:37:06 -1395.522509 25.2467 BFGS: 325 11:37:07 -1396.130297 25.5147 BFGS: 326 11:37:09 -1396.729405 25.8464 BFGS: 327 11:37:11 -1397.320887 26.0766 BFGS: 328 11:37:12 -1397.904354 26.3558 BFGS: 329 11:37:14 -1398.482414 26.5552 BFGS: 330 11:37:16 -1399.051676 26.7856 BFGS: 331 11:37:18 -1399.620731 26.9587 BFGS: 332 11:37:21 -1400.177008 27.1439 BFGS: 333 11:37:22 -1400.741648 27.3110 BFGS: 334 11:37:24 -1401.284717 27.4352 BFGS: 335 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-2214.567794 34.7566 BFGS: 1205 11:57:18 -2215.403367 35.9008 BFGS: 1206 11:57:18 -2216.274730 37.0460 BFGS: 1207 11:57:20 -2217.183913 38.1989 BFGS: 1208 11:57:21 -2218.140562 39.3624 BFGS: 1209 11:57:22 -2219.140170 40.5208 BFGS: 1210 11:57:24 -2220.195321 41.6860 BFGS: 1211 11:57:25 -2221.297866 42.8260 BFGS: 1212 11:57:26 -2222.461134 43.9476 BFGS: 1213 11:57:27 -2223.672115 45.0077 BFGS: 1214 11:57:28 -2224.949031 46.0112 BFGS: 1215 11:57:29 -2226.264925 46.8770 BFGS: 1216 11:57:30 -2227.661017 47.6336 BFGS: 1217 11:57:31 -2229.073658 48.1095 BFGS: 1218 11:57:32 -2230.623894 48.4264 BFGS: 1219 11:57:34 -2232.114044 48.1897 BFGS: 1220 11:57:35 -2233.920824 48.8302 BFGS: 1221 11:57:35 -2235.422616 50.8037 BFGS: 1222 11:57:36 -2237.127866 51.4916 BFGS: 1223 11:57:37 -2238.741766 53.0080 BFGS: 1224 11:57:40 -2240.559807 53.1968 BFGS: 1225 11:57:41 -2242.480860 53.5236 BFGS: 1226 11:57:43 -2244.606527 53.1249 BFGS: 1227 11:57:44 -2246.899794 52.7258 BFGS: 1228 11:57:46 -2249.306967 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2.4898 BFGS: 9690 13:29:46 -3150.405696 2.4898 BFGS: 9691 13:29:46 -3150.405696 2.4898 BFGS: 9692 13:29:47 -3150.405696 2.4898 BFGS: 9693 13:29:47 -3150.405696 2.4898 BFGS: 9694 13:29:47 -3150.405696 2.4898 BFGS: 9695 13:29:48 -3150.405696 2.4898 BFGS: 9696 13:29:48 -3150.405696 2.4898 BFGS: 9697 13:29:48 -3150.405696 2.4898 BFGS: 9698 13:29:49 -3150.405696 2.4898 BFGS: 9699 13:29:49 -3150.405696 2.4898 BFGS: 9700 13:29:50 -3150.405696 2.4898 BFGS: 9701 13:29:50 -3150.405696 2.4898 BFGS: 9702 13:29:50 -3150.405696 2.4898 BFGS: 9703 13:29:51 -3150.405696 2.4898 BFGS: 9704 13:29:51 -3150.405696 2.4898 BFGS: 9705 13:29:52 -3150.405696 2.4898 BFGS: 9706 13:29:52 -3150.405696 2.4898 BFGS: 9707 13:29:52 -3150.405696 2.4898 BFGS: 9708 13:29:53 -3150.405696 2.4898 BFGS: 9709 13:29:53 -3150.405696 2.4898 BFGS: 9710 13:29:53 -3150.405696 2.4898 BFGS: 9711 13:29:54 -3150.405696 2.4898 BFGS: 9712 13:29:54 -3150.405696 2.4898 BFGS: 9713 13:29:55 -3150.405696 2.4898 BFGS: 9714 13:29:55 -3150.405696 2.4898 BFGS: 9715 13:29:55 -3150.405696 2.4898 BFGS: 9716 13:29:56 -3150.405696 2.4898 BFGS: 9717 13:29:56 -3150.405696 2.4898 BFGS: 9718 13:29:56 -3150.405696 2.4898 BFGS: 9719 13:29:57 -3150.405696 2.4898 BFGS: 9720 13:29:57 -3150.405696 2.4898 BFGS: 9721 13:29:58 -3150.405696 2.4898 BFGS: 9722 13:29:58 -3150.405696 2.4898 BFGS: 9723 13:29:58 -3150.405696 2.4898 BFGS: 9724 13:29:59 -3150.405696 2.4898 BFGS: 9725 13:29:59 -3150.405696 2.4898 BFGS: 9726 13:30:00 -3150.405696 2.4898 BFGS: 9727 13:30:00 -3150.405696 2.4898 BFGS: 9728 13:30:00 -3150.405696 2.4898 BFGS: 9729 13:30:01 -3150.405696 2.4898 BFGS: 9730 13:30:01 -3150.405696 2.4898 BFGS: 9731 13:30:01 -3150.405696 2.4898 BFGS: 9732 13:30:02 -3150.405696 2.4898 BFGS: 9733 13:30:02 -3150.405696 2.4898 BFGS: 9734 13:30:03 -3150.405696 2.4898 BFGS: 9735 13:30:03 -3150.405696 2.4898 BFGS: 9736 13:30:03 -3150.405696 2.4898 BFGS: 9737 13:30:04 -3150.405696 2.4898 BFGS: 9738 13:30:04 -3150.405696 2.4898 BFGS: 9739 13:30:05 -3150.405696 2.4898 BFGS: 9740 13:30:05 -3150.405696 2.4898 BFGS: 9741 13:30:05 -3150.405696 2.4898 BFGS: 9742 13:30:06 -3150.405696 2.4898 BFGS: 9743 13:30:06 -3150.405696 2.4898 BFGS: 9744 13:30:06 -3150.405696 2.4898 BFGS: 9745 13:30:07 -3150.405696 2.4898 BFGS: 9746 13:30:07 -3150.405696 2.4898 BFGS: 9747 13:30:08 -3150.405696 2.4898 BFGS: 9748 13:30:08 -3150.405696 2.4898 BFGS: 9749 13:30:08 -3150.405696 2.4898 BFGS: 9750 13:30:09 -3150.405696 2.4898 BFGS: 9751 13:30:09 -3150.405696 2.4898 BFGS: 9752 13:30:09 -3150.405696 2.4898 BFGS: 9753 13:30:10 -3150.405696 2.4898 BFGS: 9754 13:30:10 -3150.405696 2.4898 BFGS: 9755 13:30:11 -3150.405696 2.4898 BFGS: 9756 13:30:11 -3150.405696 2.4898 BFGS: 9757 13:30:11 -3150.405696 2.4898 BFGS: 9758 13:30:12 -3150.405696 2.4898 BFGS: 9759 13:30:12 -3150.405696 2.4898 BFGS: 9760 13:30:13 -3150.405696 2.4898 BFGS: 9761 13:30:13 -3150.405696 2.4898 BFGS: 9762 13:30:13 -3150.405696 2.4898 BFGS: 9763 13:30:14 -3150.405696 2.4898 BFGS: 9764 13:30:14 -3150.405696 2.4898 BFGS: 9765 13:30:14 -3150.405696 2.4898 BFGS: 9766 13:30:15 -3150.405696 2.4898 BFGS: 9767 13:30:15 -3150.405696 2.4898 BFGS: 9768 13:30:16 -3150.405696 2.4898 BFGS: 9769 13:30:16 -3150.405696 2.4898 BFGS: 9770 13:30:16 -3150.405696 2.4898 BFGS: 9771 13:30:17 -3150.405696 2.4898 BFGS: 9772 13:30:17 -3150.405696 2.4898 BFGS: 9773 13:30:18 -3150.405696 2.4898 BFGS: 9774 13:30:18 -3150.405696 2.4898 BFGS: 9775 13:30:18 -3150.405696 2.4898 BFGS: 9776 13:30:19 -3150.405696 2.4898 BFGS: 9777 13:30:19 -3150.405696 2.4898 BFGS: 9778 13:30:19 -3150.405696 2.4898 BFGS: 9779 13:30:20 -3150.405696 2.4898 BFGS: 9780 13:30:20 -3150.405696 2.4898 BFGS: 9781 13:30:21 -3150.405696 2.4898 BFGS: 9782 13:30:21 -3150.405696 2.4898 BFGS: 9783 13:30:21 -3150.405696 2.4898 BFGS: 9784 13:30:22 -3150.405696 2.4898 BFGS: 9785 13:30:22 -3150.405696 2.4898 BFGS: 9786 13:30:23 -3150.405696 2.4898 BFGS: 9787 13:30:23 -3150.405696 2.4898 BFGS: 9788 13:30:23 -3150.405696 2.4898 BFGS: 9789 13:30:24 -3150.405696 2.4898 BFGS: 9790 13:30:24 -3150.405696 2.4898 BFGS: 9791 13:30:24 -3150.405696 2.4898 BFGS: 9792 13:30:25 -3150.405696 2.4898 BFGS: 9793 13:30:25 -3150.405696 2.4898 BFGS: 9794 13:30:26 -3150.405696 2.4898 BFGS: 9795 13:30:26 -3150.405696 2.4898 BFGS: 9796 13:30:26 -3150.405696 2.4898 BFGS: 9797 13:30:27 -3150.405696 2.4898 BFGS: 9798 13:30:27 -3150.405696 2.4898 BFGS: 9799 13:30:27 -3150.405696 2.4898 BFGS: 9800 13:30:28 -3150.405696 2.4898 BFGS: 9801 13:30:28 -3150.405696 2.4898 BFGS: 9802 13:30:29 -3150.405696 2.4898 BFGS: 9803 13:30:29 -3150.405696 2.4898 BFGS: 9804 13:30:29 -3150.405696 2.4898 BFGS: 9805 13:30:30 -3150.405696 2.4898 BFGS: 9806 13:30:30 -3150.405696 2.4898 BFGS: 9807 13:30:31 -3150.405696 2.4898 BFGS: 9808 13:30:31 -3150.405696 2.4898 BFGS: 9809 13:30:31 -3150.405696 2.4898 BFGS: 9810 13:30:32 -3150.405696 2.4898 BFGS: 9811 13:30:32 -3150.405696 2.4898 BFGS: 9812 13:30:32 -3150.405696 2.4898 BFGS: 9813 13:30:33 -3150.405696 2.4898 BFGS: 9814 13:30:33 -3150.405696 2.4898 BFGS: 9815 13:30:34 -3150.405696 2.4898 BFGS: 9816 13:30:34 -3150.405696 2.4898 BFGS: 9817 13:30:34 -3150.405696 2.4898 BFGS: 9818 13:30:35 -3150.405696 2.4898 BFGS: 9819 13:30:35 -3150.405696 2.4898 BFGS: 9820 13:30:36 -3150.405696 2.4898 BFGS: 9821 13:30:36 -3150.405696 2.4898 BFGS: 9822 13:30:36 -3150.405696 2.4898 BFGS: 9823 13:30:37 -3150.405696 2.4898 BFGS: 9824 13:30:37 -3150.405696 2.4898 BFGS: 9825 13:30:37 -3150.405696 2.4898 BFGS: 9826 13:30:38 -3150.405696 2.4898 BFGS: 9827 13:30:38 -3150.405696 2.4898 BFGS: 9828 13:30:39 -3150.405696 2.4898 BFGS: 9829 13:30:39 -3150.405696 2.4898 BFGS: 9830 13:30:39 -3150.405696 2.4898 BFGS: 9831 13:30:40 -3150.405696 2.4898 BFGS: 9832 13:30:40 -3150.405696 2.4898 BFGS: 9833 13:30:40 -3150.405696 2.4898 BFGS: 9834 13:30:41 -3150.405696 2.4898 BFGS: 9835 13:30:41 -3150.405696 2.4898 BFGS: 9836 13:30:42 -3150.405696 2.4898 BFGS: 9837 13:30:42 -3150.405696 2.4898 BFGS: 9838 13:30:42 -3150.405696 2.4898 BFGS: 9839 13:30:43 -3150.405696 2.4898 BFGS: 9840 13:30:43 -3150.405696 2.4898 BFGS: 9841 13:30:44 -3150.405696 2.4898 BFGS: 9842 13:30:44 -3150.405696 2.4898 BFGS: 9843 13:30:44 -3150.405696 2.4898 BFGS: 9844 13:30:45 -3150.405696 2.4898 BFGS: 9845 13:30:45 -3150.405696 2.4898 BFGS: 9846 13:30:45 -3150.405696 2.4898 BFGS: 9847 13:30:46 -3150.405696 2.4898 BFGS: 9848 13:30:46 -3150.405696 2.4898 BFGS: 9849 13:30:47 -3150.405696 2.4898 BFGS: 9850 13:30:47 -3150.405696 2.4898 BFGS: 9851 13:30:47 -3150.405696 2.4898 BFGS: 9852 13:30:48 -3150.405696 2.4898 BFGS: 9853 13:30:48 -3150.405696 2.4898 BFGS: 9854 13:30:48 -3150.405696 2.4898 BFGS: 9855 13:30:49 -3150.405696 2.4898 BFGS: 9856 13:30:49 -3150.405696 2.4898 BFGS: 9857 13:30:50 -3150.405696 2.4898 BFGS: 9858 13:30:50 -3150.405696 2.4898 BFGS: 9859 13:30:50 -3150.405696 2.4898 BFGS: 9860 13:30:51 -3150.405696 2.4898 BFGS: 9861 13:30:51 -3150.405696 2.4898 BFGS: 9862 13:30:52 -3150.405696 2.4898 BFGS: 9863 13:30:52 -3150.405696 2.4898 BFGS: 9864 13:30:52 -3150.405696 2.4898 BFGS: 9865 13:30:53 -3150.405696 2.4898 BFGS: 9866 13:30:53 -3150.405696 2.4898 BFGS: 9867 13:30:53 -3150.405696 2.4898 BFGS: 9868 13:30:54 -3150.405696 2.4898 BFGS: 9869 13:30:54 -3150.405696 2.4898 BFGS: 9870 13:30:55 -3150.405696 2.4898 BFGS: 9871 13:30:55 -3150.405696 2.4898 BFGS: 9872 13:30:55 -3150.405696 2.4898 BFGS: 9873 13:30:56 -3150.405696 2.4898 BFGS: 9874 13:30:56 -3150.405696 2.4898 BFGS: 9875 13:30:57 -3150.405696 2.4898 BFGS: 9876 13:30:57 -3150.405696 2.4898 BFGS: 9877 13:30:57 -3150.405696 2.4898 BFGS: 9878 13:30:58 -3150.405696 2.4898 BFGS: 9879 13:30:58 -3150.405696 2.4898 BFGS: 9880 13:30:58 -3150.405696 2.4898 BFGS: 9881 13:30:59 -3150.405696 2.4898 BFGS: 9882 13:30:59 -3150.405696 2.4898 BFGS: 9883 13:31:00 -3150.405696 2.4898 BFGS: 9884 13:31:00 -3150.405696 2.4898 BFGS: 9885 13:31:00 -3150.405696 2.4898 BFGS: 9886 13:31:01 -3150.405696 2.4898 BFGS: 9887 13:31:01 -3150.405696 2.4898 BFGS: 9888 13:31:01 -3150.405696 2.4898 BFGS: 9889 13:31:02 -3150.405696 2.4898 BFGS: 9890 13:31:02 -3150.405696 2.4898 BFGS: 9891 13:31:03 -3150.405696 2.4898 BFGS: 9892 13:31:03 -3150.405696 2.4898 BFGS: 9893 13:31:03 -3150.405696 2.4898 BFGS: 9894 13:31:04 -3150.405696 2.4898 BFGS: 9895 13:31:04 -3150.405696 2.4898 BFGS: 9896 13:31:05 -3150.405696 2.4898 BFGS: 9897 13:31:05 -3150.405696 2.4898 BFGS: 9898 13:31:05 -3150.405696 2.4898 BFGS: 9899 13:31:06 -3150.405696 2.4898 BFGS: 9900 13:31:06 -3150.405696 2.4898 BFGS: 9901 13:31:06 -3150.405696 2.4898 BFGS: 9902 13:31:07 -3150.405696 2.4898 BFGS: 9903 13:31:07 -3150.405696 2.4898 BFGS: 9904 13:31:08 -3150.405696 2.4898 BFGS: 9905 13:31:08 -3150.405696 2.4898 BFGS: 9906 13:31:08 -3150.405696 2.4898 BFGS: 9907 13:31:09 -3150.405696 2.4898 BFGS: 9908 13:31:09 -3150.405696 2.4898 BFGS: 9909 13:31:09 -3150.405696 2.4898 BFGS: 9910 13:31:10 -3150.405696 2.4898 BFGS: 9911 13:31:10 -3150.405696 2.4898 BFGS: 9912 13:31:11 -3150.405696 2.4898 BFGS: 9913 13:31:11 -3150.405696 2.4898 BFGS: 9914 13:31:11 -3150.405696 2.4898 BFGS: 9915 13:31:12 -3150.405696 2.4898 BFGS: 9916 13:31:12 -3150.405696 2.4898 BFGS: 9917 13:31:13 -3150.405696 2.4898 BFGS: 9918 13:31:13 -3150.405696 2.4898 BFGS: 9919 13:31:13 -3150.405696 2.4898 BFGS: 9920 13:31:14 -3150.405696 2.4898 BFGS: 9921 13:31:14 -3150.405696 2.4898 BFGS: 9922 13:31:14 -3150.405696 2.4898 BFGS: 9923 13:31:15 -3150.405696 2.4898 BFGS: 9924 13:31:15 -3150.405696 2.4898 BFGS: 9925 13:31:16 -3150.405696 2.4898 BFGS: 9926 13:31:16 -3150.405696 2.4898 BFGS: 9927 13:31:16 -3150.405696 2.4898 BFGS: 9928 13:31:17 -3150.405696 2.4898 BFGS: 9929 13:31:17 -3150.405696 2.4898 BFGS: 9930 13:31:18 -3150.405696 2.4898 BFGS: 9931 13:31:18 -3150.405696 2.4898 BFGS: 9932 13:31:18 -3150.405696 2.4898 BFGS: 9933 13:31:19 -3150.405696 2.4898 BFGS: 9934 13:31:19 -3150.405696 2.4898 BFGS: 9935 13:31:19 -3150.405696 2.4898 BFGS: 9936 13:31:20 -3150.405696 2.4898 BFGS: 9937 13:31:20 -3150.405696 2.4898 BFGS: 9938 13:31:21 -3150.405696 2.4898 BFGS: 9939 13:31:21 -3150.405696 2.4898 BFGS: 9940 13:31:21 -3150.405696 2.4898 BFGS: 9941 13:31:22 -3150.405696 2.4898 BFGS: 9942 13:31:22 -3150.405696 2.4898 BFGS: 9943 13:31:22 -3150.405696 2.4898 BFGS: 9944 13:31:23 -3150.405696 2.4898 BFGS: 9945 13:31:23 -3150.405696 2.4898 BFGS: 9946 13:31:24 -3150.405696 2.4898 BFGS: 9947 13:31:24 -3150.405696 2.4898 BFGS: 9948 13:31:24 -3150.405696 2.4898 BFGS: 9949 13:31:25 -3150.405696 2.4898 BFGS: 9950 13:31:25 -3150.405696 2.4898 BFGS: 9951 13:31:26 -3150.405696 2.4898 BFGS: 9952 13:31:26 -3150.405696 2.4898 BFGS: 9953 13:31:26 -3150.405696 2.4898 BFGS: 9954 13:31:27 -3150.405696 2.4898 BFGS: 9955 13:31:27 -3150.405696 2.4898 BFGS: 9956 13:31:27 -3150.405696 2.4898 BFGS: 9957 13:31:28 -3150.405696 2.4898 BFGS: 9958 13:31:28 -3150.405696 2.4898 BFGS: 9959 13:31:29 -3150.405696 2.4898 BFGS: 9960 13:31:29 -3150.405696 2.4898 BFGS: 9961 13:31:29 -3150.405696 2.4898 BFGS: 9962 13:31:30 -3150.405696 2.4898 BFGS: 9963 13:31:30 -3150.405696 2.4898 BFGS: 9964 13:31:30 -3150.405696 2.4898 BFGS: 9965 13:31:31 -3150.405696 2.4898 BFGS: 9966 13:31:31 -3150.405696 2.4898 BFGS: 9967 13:31:32 -3150.405696 2.4898 BFGS: 9968 13:31:32 -3150.405696 2.4898 BFGS: 9969 13:31:32 -3150.405696 2.4898 BFGS: 9970 13:31:33 -3150.405696 2.4898 BFGS: 9971 13:31:33 -3150.405696 2.4898 BFGS: 9972 13:31:34 -3150.405696 2.4898 BFGS: 9973 13:31:34 -3150.405696 2.4898 BFGS: 9974 13:31:34 -3150.405696 2.4898 BFGS: 9975 13:31:35 -3150.405696 2.4898 BFGS: 9976 13:31:35 -3150.405696 2.4898 BFGS: 9977 13:31:35 -3150.405696 2.4898 BFGS: 9978 13:31:36 -3150.405696 2.4898 BFGS: 9979 13:31:36 -3150.405696 2.4898 BFGS: 9980 13:31:37 -3150.405696 2.4898 BFGS: 9981 13:31:37 -3150.405696 2.4898 BFGS: 9982 13:31:37 -3150.405696 2.4898 BFGS: 9983 13:31:38 -3150.405696 2.4898 BFGS: 9984 13:31:38 -3150.405696 2.4898 BFGS: 9985 13:31:38 -3150.405696 2.4898 BFGS: 9986 13:31:39 -3150.405696 2.4898 BFGS: 9987 13:31:39 -3150.405696 2.4898 BFGS: 9988 13:31:40 -3150.405696 2.4898 BFGS: 9989 13:31:40 -3150.405696 2.4898 BFGS: 9990 13:31:40 -3150.405696 2.4898 BFGS: 9991 13:31:41 -3150.405696 2.4898 BFGS: 9992 13:31:41 -3150.405696 2.4898 BFGS: 9993 13:31:41 -3150.405696 2.4898 BFGS: 9994 13:31:42 -3150.405696 2.4898 BFGS: 9995 13:31:42 -3150.405696 2.4898 BFGS: 9996 13:31:43 -3150.405696 2.4898 BFGS: 9997 13:31:43 -3150.405696 2.4898 BFGS: 9998 13:31:43 -3150.405696 2.4898 BFGS: 9999 13:31:44 -3150.405696 2.4898 BFGS: 10000 13:31:44 -3150.405696 2.4898 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.4045390826286606 eV/Angstrom Maximum stress component: 0.2123134003302242 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', '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', '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'] basis = [[0.00154748 0.64724306 0.62913415] [0.49845252 0.35275694 0.12913415] [0.99845252 0.14724306 0.87086585] [0.50154748 0.85275694 0.37086585] [0.26053377 0.14701781 0.66881789] [0.23946623 0.85298219 0.16881789] [0.73946623 0.64701781 0.83118211] [0.76053377 0.35298219 0.33118211] [0.27047986 0.35338897 0.27464018] [0.22952014 0.64661103 0.77464018] [0.72952014 0.85338897 0.22535982] [0.77047986 0.14661103 0.72535982] [0.0248619 0.85486675 0.36355697] [0.4751381 0.14513325 0.86355697] [0.9751381 0.35486675 0.13644303] [0.5248619 0.64513325 0.63644303] [0.09829843 0.79390126 0.47094006] [0.40170157 0.20609874 0.97094006] [0.90170157 0.29390126 0.02905994] [0.59829843 0.70609874 0.52905994] [0.28611261 0.38592576 0.51685076] [0.21388739 0.61407424 0.01685076] [0.71388739 0.88592576 0.98314924] [0.78611261 0.11407424 0.48314924] [0.42900283 0.35500003 0.55591519] [0.07099717 0.64499997 0.05591519] [0.57099717 0.85500003 0.94408481] [0.92900283 0.14499997 0.44408481] [0.26833719 0.56185708 0.55968015] [0.23166281 0.43814292 0.05968015] [0.73166281 0.06185708 0.94031985] [0.76833719 0.93814292 0.44031985] [0.45527818 0.37024224 0.49101377] [0.04472182 0.62975776 0.99101377] [0.54472182 0.87024224 0.00898623] [0.95527818 0.12975776 0.50898623] [0.2692662 0.74382741 0.44624249] [0.2307338 0.25617259 0.94624249] [0.7307338 0.24382741 0.05375751] [0.7692662 0.75617259 0.55375751] [0.43519798 0.61286398 0.46695867] [0.06480202 0.38713602 0.96695867] [0.56480202 0.11286398 0.03304133] [0.93519798 0.88713602 0.53304133] [0.42330624 0.57540342 0.52543337] [0.07669376 0.42459658 0.02543337] [0.57669376 0.07540342 0.97456663] [0.92330624 0.92459658 0.47456663] [0.24362178 0.61581902 0.49773981] [0.25637822 0.38418098 0.99773981] [0.75637822 0.11581902 0.00226019] [0.74362178 0.88418098 0.50226019] [0.12224148 0.24584471 0.50995957] [0.37775852 0.75415529 0.00995957] [0.87775852 0.74584471 0.99004043] [0.62224148 0.25415529 0.49004043] [0.06277029 0.06732844 0.55700099] [0.43722971 0.93267156 0.05700099] [0.93722971 0.56732844 0.94299901] [0.56277029 0.43267156 0.44299901] [0.19564448 0.30736558 0.56599003] [0.30435552 0.69263442 0.06599003] [0.80435552 0.80736558 0.93400997] [0.69564448 0.19263442 0.43400997] [0.0030096 0.30742515 0.5537279 ] [0.4969904 0.69257485 0.0537279 ] [0.9969904 0.80742515 0.9462721 ] [0.5030096 0.19257485 0.4462721 ] [0.09675264 0.73625657 0.52823825] [0.40324736 0.26374343 0.02823825] [0.90324736 0.23625657 0.97176175] [0.59675264 0.76374343 0.47176175] [0.08991429 0.04640109 0.47112572] [0.41008571 0.95359891 0.97112572] [0.91008571 0.54640109 0.02887428] [0.58991429 0.45359891 0.52887428] [0.11512244 0.48405239 0.5292294 ] [0.38487756 0.51594761 0.0292294 ] [0.88487756 0.98405239 0.9707706 ] [0.61512244 0.01594761 0.4707706 ] [0.35528156 0.97899436 0.52193877] [0.14471844 0.02100564 0.02193877] [0.64471844 0.47899436 0.97806123] [0.85528156 0.52100564 0.47806123] [0.72893215 0.1478871 0.57872088] [0.77106785 0.8521129 0.07872088] [0.27106785 0.6478871 0.92127912] [0.22893215 0.3521129 0.42127912]] cellpar = Cell([3.116657811341549, 2.401805440040906, 9.944881410884392]) forces = [[ 1.02420552e+00 7.46988325e-01 -5.03787105e-01] [-1.02420552e+00 -7.46988325e-01 -5.03787105e-01] [-1.02420552e+00 7.46988325e-01 5.03787105e-01] [ 1.02420552e+00 -7.46988325e-01 5.03787105e-01] [-1.73058393e+00 -5.72036866e-01 -1.01028453e-03] [ 1.73058393e+00 5.72036866e-01 -1.01028453e-03] [ 1.73058393e+00 -5.72036866e-01 1.01028453e-03] [-1.73058393e+00 5.72036866e-01 1.01028453e-03] [-6.05171541e-01 1.72891964e-01 2.88752597e-01] [ 6.05171541e-01 -1.72891964e-01 2.88752597e-01] [ 6.05171541e-01 1.72891964e-01 -2.88752597e-01] [-6.05171541e-01 -1.72891964e-01 -2.88752597e-01] [ 1.11355498e+00 -4.62398564e-01 2.40453908e+00] [-1.11355498e+00 4.62398564e-01 2.40453908e+00] [-1.11355498e+00 -4.62398564e-01 -2.40453908e+00] [ 1.11355498e+00 4.62398564e-01 -2.40453908e+00] [ 3.21462500e-01 -4.05217102e-01 2.23639323e-02] [-3.21462500e-01 4.05217102e-01 2.23639323e-02] [-3.21462500e-01 -4.05217102e-01 -2.23639323e-02] [ 3.21462500e-01 4.05217102e-01 -2.23639323e-02] [-3.12892695e-01 5.15646182e-01 1.17102944e+00] [ 3.12892695e-01 -5.15646182e-01 1.17102944e+00] [ 3.12892695e-01 5.15646182e-01 -1.17102944e+00] [-3.12892695e-01 -5.15646182e-01 -1.17102944e+00] [ 1.19625194e+00 -1.66523485e-01 -3.11933004e-02] [-1.19625194e+00 1.66523485e-01 -3.11933004e-02] [-1.19625194e+00 -1.66523485e-01 3.11933004e-02] [ 1.19625194e+00 1.66523485e-01 3.11933004e-02] [-8.74830218e-01 2.19208767e-01 -1.42701717e-01] [ 8.74830218e-01 -2.19208767e-01 -1.42701717e-01] [ 8.74830218e-01 2.19208767e-01 1.42701717e-01] [-8.74830218e-01 -2.19208767e-01 1.42701717e-01] [-1.28198085e-02 -7.00030037e-01 9.80768697e-01] [ 1.28198085e-02 7.00030037e-01 9.80768697e-01] [ 1.28198085e-02 -7.00030037e-01 -9.80768697e-01] [-1.28198085e-02 7.00030037e-01 -9.80768697e-01] [ 5.68551620e-01 -5.97021980e-01 3.83479967e-01] [-5.68551620e-01 5.97021980e-01 3.83479967e-01] [-5.68551620e-01 -5.97021980e-01 -3.83479967e-01] [ 5.68551620e-01 5.97021980e-01 -3.83479967e-01] [-6.22130142e-01 9.24968381e-02 -2.82121299e-01] [ 6.22130142e-01 -9.24968381e-02 -2.82121299e-01] [ 6.22130142e-01 9.24968381e-02 2.82121299e-01] [-6.22130142e-01 -9.24968381e-02 2.82121299e-01] [-4.11725773e-02 1.98247747e-01 2.61030381e-01] [ 4.11725773e-02 -1.98247747e-01 2.61030381e-01] [ 4.11725773e-02 1.98247747e-01 -2.61030381e-01] [-4.11725773e-02 -1.98247747e-01 -2.61030381e-01] [ 5.10007648e-01 1.04546913e-01 -6.68211130e-01] [-5.10007648e-01 -1.04546913e-01 -6.68211130e-01] [-5.10007648e-01 1.04546913e-01 6.68211130e-01] [ 5.10007648e-01 -1.04546913e-01 6.68211130e-01] [ 4.58091185e-01 3.27417510e-01 -1.01884968e+00] [-4.58091185e-01 -3.27417510e-01 -1.01884968e+00] [-4.58091185e-01 3.27417510e-01 1.01884968e+00] [ 4.58091185e-01 -3.27417510e-01 1.01884968e+00] [ 3.20867506e-01 -5.93591703e-01 2.82375468e-01] [-3.20867506e-01 5.93591703e-01 2.82375468e-01] [-3.20867506e-01 -5.93591703e-01 -2.82375468e-01] [ 3.20867506e-01 5.93591703e-01 -2.82375468e-01] [-1.03603820e-03 2.63225467e-01 -4.73458874e-01] [ 1.03603820e-03 -2.63225467e-01 -4.73458874e-01] [ 1.03603820e-03 2.63225467e-01 4.73458874e-01] [-1.03603820e-03 -2.63225467e-01 4.73458874e-01] [-8.95724701e-01 -1.04869852e+00 1.10025961e+00] [ 8.95724701e-01 1.04869852e+00 1.10025961e+00] [ 8.95724701e-01 -1.04869852e+00 -1.10025961e+00] [-8.95724701e-01 1.04869852e+00 -1.10025961e+00] [ 1.37224195e+00 -7.54672674e-01 1.89215603e+00] [-1.37224195e+00 7.54672674e-01 1.89215603e+00] [-1.37224195e+00 -7.54672674e-01 -1.89215603e+00] [ 1.37224195e+00 7.54672674e-01 -1.89215603e+00] [-5.41803401e-01 9.47587159e-01 -3.44890346e-01] [ 5.41803401e-01 -9.47587159e-01 -3.44890346e-01] [ 5.41803401e-01 9.47587159e-01 3.44890346e-01] [-5.41803401e-01 -9.47587159e-01 3.44890346e-01] [ 7.15960032e-01 3.47413893e-01 -4.90229202e-01] [-7.15960032e-01 -3.47413893e-01 -4.90229202e-01] [-7.15960032e-01 3.47413893e-01 4.90229202e-01] [ 7.15960032e-01 -3.47413893e-01 4.90229202e-01] [-5.29723189e-01 2.82713833e-01 5.88935467e-01] [ 5.29723189e-01 -2.82713833e-01 5.88935467e-01] [ 5.29723189e-01 2.82713833e-01 -5.88935467e-01] [-5.29723189e-01 -2.82713833e-01 -5.88935467e-01] [ 2.21504121e-02 1.06107230e-01 2.42602782e-01] [-2.21504121e-02 -1.06107230e-01 2.42602782e-01] [-2.21504121e-02 1.06107230e-01 -2.42602782e-01] [ 2.21504121e-02 -1.06107230e-01 -2.42602782e-01]] stress = [0.13998595 0.2123134 0.09645785 0. 0. 0. ] energy per atom = -35.80006472612868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0