element(s): ['B', 'H', 'O'] AFLOW prototype label: ABC2_mP48_14_3e_3e_6e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1148', '0.82570095', '0.90033416', '137.5515', '0.37380759', '0.93783322', '0.21735878', '0.30022693', '0.20678847', '0.23095566', '0.41429831', '0.1959551', '0.076498711', '0.97651542', '0.87534533', '0.69140069', '0.92953285', '0.99103142', '0.77744069', '0.45710991', '0.04939233', '0.8388391', '0.2988642', '0.043128613', '0.25941587', '0.27690321', '0.25722087', '0.069483449', '0.4605042', '0.015921557', '0.16248891', '0.39916019', '0.78110055', '0.26581945', '0.039699559', '0.95058192', '0.81034062', '0.33948444', '0.17949728', '0.8665464'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.62619241 0.93783322 0.15644881] [0.69977307 0.20678847 0.06927127] [0.58570169 0.1959551 0.3377996 ] [0.02348458 0.87534533 0.28511473] [0.07046715 0.99103142 0.15209216] [0.54289009 0.04939233 0.61827081] [0.7011358 0.04312861 0.03944833] [0.72309679 0.25722087 0.20741976] [0.5394958 0.01592156 0.29801529] [0.60083981 0.78110055 0.13334074] [0.96030044 0.95058192 0.22935894] [0.66051556 0.17949728 0.47293804]] spacegroup = 14 cell = [[7.0217, 0, 0], [0, 8.3518, 0], [2.1310476085184, 0, 8.8538478064753]] ========================================= Step Time Energy fmax BFGS: 0 11:08:07 -201.813242 65.3607 BFGS: 1 11:08:07 -226.640428 34.1917 BFGS: 2 11:08:07 -241.285153 16.3512 BFGS: 3 11:08:08 -246.999204 17.4526 BFGS: 4 11:08:08 -253.376853 10.2149 BFGS: 5 11:08:08 -257.111384 8.3013 BFGS: 6 11:08:08 -259.254411 5.7080 BFGS: 7 11:08:08 -260.542150 5.2122 BFGS: 8 11:08:08 -261.536105 8.2295 BFGS: 9 11:08:08 -262.910322 7.5846 BFGS: 10 11:08:08 -264.449685 7.7900 BFGS: 11 11:08:08 -266.009777 8.4585 BFGS: 12 11:08:08 -267.585076 9.0538 BFGS: 13 11:08:08 -269.083526 9.5434 BFGS: 14 11:08:08 -271.336566 9.6767 BFGS: 15 11:08:08 -273.505056 9.8441 BFGS: 16 11:08:08 -276.698375 9.5058 BFGS: 17 11:08:08 -281.036242 8.7411 BFGS: 18 11:08:08 -285.307730 9.7985 BFGS: 19 11:08:08 -289.434169 10.6041 BFGS: 20 11:08:09 -293.124675 10.1030 BFGS: 21 11:08:09 -296.104489 11.2543 BFGS: 22 11:08:09 -298.623393 12.2893 BFGS: 23 11:08:09 -300.981998 12.3573 BFGS: 24 11:08:09 -303.389080 13.4782 BFGS: 25 11:08:09 -305.803628 13.5409 BFGS: 26 11:08:09 -308.249584 14.6067 BFGS: 27 11:08:09 -310.585576 15.7857 BFGS: 28 11:08:09 -312.725245 18.7962 BFGS: 29 11:08:09 -315.054698 18.1104 BFGS: 30 11:08:09 -317.246162 18.1975 BFGS: 31 11:08:09 -319.472882 18.1480 BFGS: 32 11:08:09 -321.695636 18.0755 BFGS: 33 11:08:09 -323.926954 17.9471 BFGS: 34 11:08:09 -326.153346 17.8149 BFGS: 35 11:08:10 -328.383628 17.8518 BFGS: 36 11:08:10 -330.611872 18.1543 BFGS: 37 11:08:10 -332.842722 18.8228 BFGS: 38 11:08:10 -335.063197 19.8532 BFGS: 39 11:08:10 -337.279353 20.9850 BFGS: 40 11:08:10 -339.461176 22.1872 BFGS: 41 11:08:10 -341.625250 23.3563 BFGS: 42 11:08:10 -343.723662 24.7133 BFGS: 43 11:08:10 -345.869227 25.4063 BFGS: 44 11:08:10 -347.998478 26.3056 BFGS: 45 11:08:10 -350.185326 26.6403 BFGS: 46 11:08:10 -352.384783 27.0371 BFGS: 47 11:08:10 -354.661634 26.8783 BFGS: 48 11:08:10 -356.983251 26.7066 BFGS: 49 11:08:10 -359.330189 26.1458 BFGS: 50 11:08:10 -361.691107 26.7284 BFGS: 51 11:08:10 -364.058071 29.1502 BFGS: 52 11:08:11 -366.409148 31.7829 BFGS: 53 11:08:11 -368.725507 34.5650 BFGS: 54 11:08:11 -370.982554 37.2962 BFGS: 55 11:08:11 -373.163058 40.1507 BFGS: 56 11:08:11 -375.301242 41.7955 BFGS: 57 11:08:11 -377.421919 42.4515 BFGS: 58 11:08:11 -379.529182 42.6785 BFGS: 59 11:08:11 -381.621443 46.2602 BFGS: 60 11:08:11 -383.706129 50.4548 BFGS: 61 11:08:11 -385.764647 53.8516 BFGS: 62 11:08:11 -387.790838 57.5535 BFGS: 63 11:08:11 -389.803249 59.0664 BFGS: 64 11:08:11 -391.810409 60.9792 BFGS: 65 11:08:11 -393.817180 60.4195 BFGS: 66 11:08:11 -395.820749 60.6351 BFGS: 67 11:08:11 -397.798950 58.2823 BFGS: 68 11:08:11 -399.733216 57.5502 BFGS: 69 11:08:11 -401.604968 55.2642 BFGS: 70 11:08:12 -403.367999 54.2777 BFGS: 71 11:08:12 -405.100563 52.9330 BFGS: 72 11:08:12 -406.706333 51.7498 BFGS: 73 11:08:12 -408.289842 51.0788 BFGS: 74 11:08:12 -409.809045 50.3390 BFGS: 75 11:08:12 -411.305056 49.7550 BFGS: 76 11:08:12 -412.778001 49.2951 BFGS: 77 11:08:12 -414.244590 48.7067 BFGS: 78 11:08:12 -415.713726 48.1280 BFGS: 79 11:08:12 -417.193225 47.4172 BFGS: 80 11:08:12 -418.708089 46.5302 BFGS: 81 11:08:12 -420.379208 44.9291 BFGS: 82 11:08:12 -421.841052 44.5792 BFGS: 83 11:08:13 -423.326405 43.8007 BFGS: 84 11:08:13 -424.796744 43.0895 BFGS: 85 11:08:13 -426.258447 42.3395 BFGS: 86 11:08:13 -427.711412 41.6240 BFGS: 87 11:08:13 -429.151316 40.8420 BFGS: 88 11:08:13 -430.570918 40.1108 BFGS: 89 11:08:13 -431.960563 39.2818 BFGS: 90 11:08:13 -433.317908 38.5917 BFGS: 91 11:08:13 -434.643949 37.8049 BFGS: 92 11:08:13 -435.955516 37.2979 BFGS: 93 11:08:13 -437.261502 36.6512 BFGS: 94 11:08:13 -438.581003 36.3126 BFGS: 95 11:08:13 -439.911523 35.8596 BFGS: 96 11:08:13 -441.256948 35.5177 BFGS: 97 11:08:13 -442.608442 35.1660 BFGS: 98 11:08:13 -443.963485 34.8344 BFGS: 99 11:08:13 -445.320333 34.5184 BFGS: 100 11:08:14 -446.676773 34.2315 BFGS: 101 11:08:14 -448.033336 33.9724 BFGS: 102 11:08:14 -449.385836 33.7374 BFGS: 103 11:08:14 -450.740987 33.5211 BFGS: 104 11:08:14 -452.091268 33.3426 BFGS: 105 11:08:14 -453.445267 33.1625 BFGS: 106 11:08:14 -454.795013 33.0131 BFGS: 107 11:08:14 -456.146733 32.8493 BFGS: 108 11:08:14 -457.493745 32.6931 BFGS: 109 11:08:15 -458.840536 32.4982 BFGS: 110 11:08:15 -460.181929 32.2879 BFGS: 111 11:08:15 -461.519287 32.0102 BFGS: 112 11:08:15 -462.848466 31.6984 BFGS: 113 11:08:15 -464.171661 31.2769 BFGS: 114 11:08:15 -465.483776 30.8116 BFGS: 115 11:08:15 -466.793162 30.2014 BFGS: 116 11:08:15 -468.087626 29.5571 BFGS: 117 11:08:15 -469.387245 28.7688 BFGS: 118 11:08:15 -470.668206 27.9127 BFGS: 119 11:08:16 -471.961205 26.9523 BFGS: 120 11:08:16 -473.229169 25.8774 BFGS: 121 11:08:16 -474.510322 24.7354 BFGS: 122 11:08:16 -475.768882 24.5664 BFGS: 123 11:08:16 -477.027167 24.8411 BFGS: 124 11:08:16 -478.268474 25.0687 BFGS: 125 11:08:16 -479.501973 25.3209 BFGS: 126 11:08:16 -480.720012 25.4720 BFGS: 127 11:08:16 -481.925208 25.6700 BFGS: 128 11:08:16 -483.122354 25.8036 BFGS: 129 11:08:16 -484.301775 25.8822 BFGS: 130 11:08:17 -485.478150 26.0166 BFGS: 131 11:08:17 -486.639902 26.0264 BFGS: 132 11:08:17 -487.797914 26.0837 BFGS: 133 11:08:17 -488.948278 26.0819 BFGS: 134 11:08:17 -490.092869 26.0534 BFGS: 135 11:08:17 -491.234890 26.0317 BFGS: 136 11:08:17 -492.366429 25.9238 BFGS: 137 11:08:17 -493.497260 25.8630 BFGS: 138 11:08:17 -494.614346 25.7219 BFGS: 139 11:08:17 -495.727985 25.5746 BFGS: 140 11:08:17 -496.825655 25.4133 BFGS: 141 11:08:17 -497.916616 25.1983 BFGS: 142 11:08:17 -498.990199 25.0072 BFGS: 143 11:08:17 -500.057465 24.7345 BFGS: 144 11:08:17 -501.108619 24.5138 BFGS: 145 11:08:18 -502.156865 24.2062 BFGS: 146 11:08:18 -503.194287 23.9481 BFGS: 147 11:08:18 -504.231532 23.6144 BFGS: 148 11:08:18 -505.261542 23.3131 BFGS: 149 11:08:18 -506.293147 22.9583 BFGS: 150 11:08:18 -507.320722 22.6091 BFGS: 151 11:08:18 -508.348559 22.2260 BFGS: 152 11:08:18 -509.373908 21.8359 BFGS: 153 11:08:18 -510.398621 21.4207 BFGS: 154 11:08:18 -511.421058 20.9944 BFGS: 155 11:08:18 -512.443296 20.5458 BFGS: 156 11:08:18 -513.463713 20.0842 BFGS: 157 11:08:18 -514.483874 19.6313 BFGS: 158 11:08:18 -515.502234 20.2128 BFGS: 159 11:08:18 -516.520335 20.7358 BFGS: 160 11:08:18 -517.536376 21.2229 BFGS: 161 11:08:18 -518.551813 21.6467 BFGS: 162 11:08:19 -519.564561 22.0429 BFGS: 163 11:08:19 -520.576255 22.3755 BFGS: 164 11:08:19 -521.584543 22.6921 BFGS: 165 11:08:19 -522.591190 22.9354 BFGS: 166 11:08:19 -523.592015 23.1765 BFGS: 167 11:08:19 -524.590480 23.3429 BFGS: 168 11:08:19 -525.582778 23.5172 BFGS: 169 11:08:19 -526.571341 23.6305 BFGS: 170 11:08:19 -527.554826 23.7423 BFGS: 171 11:08:19 -528.532904 23.8192 BFGS: 172 11:08:19 -529.507713 24.0949 BFGS: 173 11:08:19 -530.474362 24.4834 BFGS: 174 11:08:19 -531.441708 24.8288 BFGS: 175 11:08:19 -532.398354 25.1945 BFGS: 176 11:08:19 -533.359778 25.4884 BFGS: 177 11:08:19 -534.311250 25.8093 BFGS: 178 11:08:19 -535.265549 26.0817 BFGS: 179 11:08:19 -536.217536 26.3433 BFGS: 180 11:08:19 -537.170117 26.5900 BFGS: 181 11:08:20 -538.124621 26.8069 BFGS: 182 11:08:20 -539.079246 27.0150 BFGS: 183 11:08:20 -540.037625 27.1692 BFGS: 184 11:08:20 -540.996218 27.3405 BFGS: 185 11:08:20 -541.980828 27.1557 BFGS: 186 11:08:20 -542.961968 27.1283 BFGS: 187 11:08:20 -543.959429 27.1416 BFGS: 188 11:08:20 -544.980298 27.0989 BFGS: 189 11:08:20 -546.031130 27.0204 BFGS: 190 11:08:20 -547.125597 26.8671 BFGS: 191 11:08:20 -548.275772 26.6772 BFGS: 192 11:08:20 -549.503571 26.3963 BFGS: 193 11:08:20 -550.838769 26.0844 BFGS: 194 11:08:20 -552.336074 25.6446 BFGS: 195 11:08:20 -554.070959 25.2092 BFGS: 196 11:08:20 -556.159525 24.5773 BFGS: 197 11:08:20 -558.745632 24.9007 BFGS: 198 11:08:20 -562.045800 25.4570 BFGS: 199 11:08:21 -566.314618 26.6656 BFGS: 200 11:08:21 -572.112378 27.7234 BFGS: 201 11:08:21 -579.814787 30.3287 BFGS: 202 11:08:21 -587.993672 31.4520 BFGS: 203 11:08:21 -593.583642 30.3966 BFGS: 204 11:08:21 -603.015076 29.7300 BFGS: 205 11:08:21 -611.369293 24.3661 BFGS: 206 11:08:21 -617.914878 20.0056 BFGS: 207 11:08:21 -622.784569 16.9319 BFGS: 208 11:08:21 -626.628303 18.1996 BFGS: 209 11:08:22 -629.193673 16.3218 BFGS: 210 11:08:22 -631.329950 14.7405 BFGS: 211 11:08:22 -633.133893 13.7036 BFGS: 212 11:08:22 -634.853555 14.1213 BFGS: 213 11:08:22 -636.512466 14.4603 BFGS: 214 11:08:22 -638.183150 14.9203 BFGS: 215 11:08:22 -639.856318 15.3011 BFGS: 216 11:08:22 -641.523599 15.6425 BFGS: 217 11:08:22 -643.190103 15.9900 BFGS: 218 11:08:22 -644.853924 16.3758 BFGS: 219 11:08:22 -646.506385 16.7644 BFGS: 220 11:08:22 -648.155086 17.2080 BFGS: 221 11:08:23 -649.792307 17.6532 BFGS: 222 11:08:23 -651.425281 18.1541 BFGS: 223 11:08:23 -653.045654 18.6635 BFGS: 224 11:08:23 -654.660150 19.2268 BFGS: 225 11:08:23 -656.258893 19.7985 BFGS: 226 11:08:23 -657.844555 20.4187 BFGS: 227 11:08:23 -659.411734 21.0574 BFGS: 228 11:08:23 -660.963148 21.7285 BFGS: 229 11:08:23 -662.495399 22.4124 BFGS: 230 11:08:23 -664.008696 23.1125 BFGS: 231 11:08:23 -665.506092 23.8310 BFGS: 232 11:08:23 -666.984200 24.7481 BFGS: 233 11:08:23 -668.455393 25.7276 BFGS: 234 11:08:23 -669.911812 26.7544 BFGS: 235 11:08:24 -671.368910 27.6964 BFGS: 236 11:08:24 -672.817161 28.6592 BFGS: 237 11:08:24 -674.270943 29.5371 BFGS: 238 11:08:24 -675.718740 30.4164 BFGS: 239 11:08:24 -677.173910 31.1991 BFGS: 240 11:08:24 -678.621592 31.9699 BFGS: 241 11:08:24 -680.076345 32.6336 BFGS: 242 11:08:24 -681.521790 33.2755 BFGS: 243 11:08:24 -682.971238 33.8044 BFGS: 244 11:08:24 -684.409780 34.3136 BFGS: 245 11:08:24 -685.851724 34.7134 BFGS: 246 11:08:24 -687.282009 35.1024 BFGS: 247 11:08:24 -688.711948 35.4004 BFGS: 248 11:08:24 -690.134012 35.6725 BFGS: 249 11:08:24 -691.550339 36.2639 BFGS: 250 11:08:24 -692.967503 37.2391 BFGS: 251 11:08:24 -694.372090 38.2696 BFGS: 252 11:08:24 -695.784694 39.2776 BFGS: 253 11:08:25 -697.182302 40.2826 BFGS: 254 11:08:25 -698.588411 41.3186 BFGS: 255 11:08:25 -699.984048 42.3037 BFGS: 256 11:08:25 -701.385172 43.3447 BFGS: 257 11:08:25 -702.780540 44.3305 BFGS: 258 11:08:25 -704.179049 45.3713 BFGS: 259 11:08:25 -705.576306 46.3598 BFGS: 260 11:08:25 -706.975127 47.3902 BFGS: 261 11:08:25 -708.374527 48.3783 BFGS: 262 11:08:25 -709.774143 49.3842 BFGS: 263 11:08:25 -711.176512 50.3646 BFGS: 264 11:08:25 -712.577912 51.3392 BFGS: 265 11:08:25 -713.984026 52.3032 BFGS: 266 11:08:25 -715.388625 53.2350 BFGS: 267 11:08:25 -716.801429 54.1695 BFGS: 268 11:08:25 -718.211074 55.0422 BFGS: 269 11:08:25 -719.631671 55.9400 BFGS: 270 11:08:25 -721.051247 56.7503 BFGS: 271 11:08:26 -722.482210 57.5952 BFGS: 272 11:08:26 -723.914070 58.3396 BFGS: 273 11:08:26 -725.356125 59.1211 BFGS: 274 11:08:26 -726.802347 59.7975 BFGS: 275 11:08:26 -728.255267 60.5156 BFGS: 276 11:08:26 -729.713134 61.1175 BFGS: 277 11:08:26 -731.177288 61.7723 BFGS: 278 11:08:26 -732.644563 62.2880 BFGS: 279 11:08:26 -734.114866 62.8804 BFGS: 280 11:08:26 -735.585782 63.3009 BFGS: 281 11:08:26 -737.056163 63.8266 BFGS: 282 11:08:26 -738.522639 64.1467 BFGS: 283 11:08:26 -739.985591 64.5951 BFGS: 284 11:08:26 -741.438364 64.8231 BFGS: 285 11:08:26 -742.882816 65.1849 BFGS: 286 11:08:26 -744.314546 65.3282 BFGS: 287 11:08:27 -745.735977 65.5910 BFGS: 288 11:08:27 -747.142865 65.6605 BFGS: 289 11:08:27 -748.539949 65.8216 BFGS: 290 11:08:27 -749.920508 65.8215 BFGS: 291 11:08:27 -751.293380 65.8806 BFGS: 292 11:08:27 -752.651723 65.8119 BFGS: 293 11:08:27 -754.004699 65.7652 BFGS: 294 11:08:27 -755.345656 65.6275 BFGS: 295 11:08:27 -756.683964 65.4783 BFGS: 296 11:08:27 -758.015801 65.2653 BFGS: 297 11:08:27 -759.348490 64.9962 BFGS: 298 11:08:27 -760.679782 64.6895 BFGS: 299 11:08:27 -762.013993 64.2887 BFGS: 300 11:08:27 -763.352526 63.8585 BFGS: 301 11:08:27 -764.695477 63.3132 BFGS: 302 11:08:27 -766.048336 62.7287 BFGS: 303 11:08:28 -767.409257 62.0204 BFGS: 304 11:08:28 -768.783038 61.2544 BFGS: 305 11:08:28 -770.165740 60.3799 BFGS: 306 11:08:28 -771.566791 59.4204 BFGS: 307 11:08:28 -772.975632 58.3801 BFGS: 308 11:08:28 -774.407744 57.2241 BFGS: 309 11:08:28 -775.849275 56.0560 BFGS: 310 11:08:28 -777.317554 54.7238 BFGS: 311 11:08:28 -778.798127 53.4416 BFGS: 312 11:08:28 -780.306729 51.9765 BFGS: 313 11:08:28 -781.831136 50.5952 BFGS: 314 11:08:28 -783.390351 49.0267 BFGS: 315 11:08:28 -784.972886 47.5520 BFGS: 316 11:08:28 -786.594541 45.9172 BFGS: 317 11:08:28 -788.251841 44.3605 BFGS: 318 11:08:28 -789.952226 42.7010 BFGS: 319 11:08:29 -791.677074 41.1087 BFGS: 320 11:08:29 -793.386158 39.5306 BFGS: 321 11:08:29 -795.093511 38.0210 BFGS: 322 11:08:29 -796.784012 36.5797 BFGS: 323 11:08:29 -798.468028 35.1872 BFGS: 324 11:08:29 -800.127039 33.9024 BFGS: 325 11:08:29 -801.779343 32.6357 BFGS: 326 11:08:29 -803.406250 31.4810 BFGS: 327 11:08:29 -805.021934 30.3428 BFGS: 328 11:08:29 -806.621480 29.2773 BFGS: 329 11:08:29 -808.224082 28.2378 BFGS: 330 11:08:29 -809.826170 27.2128 BFGS: 331 11:08:29 -811.412840 26.3648 BFGS: 332 11:08:29 -812.988705 25.9689 BFGS: 333 11:08:29 -814.535581 25.5893 BFGS: 334 11:08:30 -816.062059 25.2008 BFGS: 335 11:08:30 -817.554980 24.8306 BFGS: 336 11:08:30 -819.020772 24.4460 BFGS: 337 11:08:30 -820.447285 24.1216 BFGS: 338 11:08:30 -821.845700 24.7293 BFGS: 339 11:08:30 -823.203305 25.3201 BFGS: 340 11:08:30 -824.533817 25.9202 BFGS: 341 11:08:30 -825.834217 26.4965 BFGS: 342 11:08:30 -827.110131 27.0718 BFGS: 343 11:08:30 -828.361203 27.6190 BFGS: 344 11:08:30 -829.596834 28.1557 BFGS: 345 11:08:30 -830.817992 28.6625 BFGS: 346 11:08:30 -832.029764 29.1590 BFGS: 347 11:08:30 -833.236806 29.6347 BFGS: 348 11:08:31 -834.439745 30.0891 BFGS: 349 11:08:31 -835.645649 30.5155 BFGS: 350 11:08:31 -836.853385 30.9328 BFGS: 351 11:08:31 -838.066928 31.3190 BFGS: 352 11:08:31 -839.284877 31.6943 BFGS: 353 11:08:31 -840.508443 32.0391 BFGS: 354 11:08:31 -841.739514 32.3651 BFGS: 355 11:08:31 -842.977508 32.6669 BFGS: 356 11:08:31 -844.226075 32.9509 BFGS: 357 11:08:31 -845.485956 33.2152 BFGS: 358 11:08:31 -846.757396 33.4583 BFGS: 359 11:08:31 -848.039289 33.6791 BFGS: 360 11:08:31 -849.331833 33.8824 BFGS: 361 11:08:31 -850.639494 34.0626 BFGS: 362 11:08:32 -851.957477 34.2252 BFGS: 363 11:08:32 -853.290217 34.3699 BFGS: 364 11:08:32 -854.634833 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BFGS: 667 11:09:09 -1253.939172 20.6114 BFGS: 668 11:09:09 -1254.663695 20.5538 BFGS: 669 11:09:09 -1255.369761 20.4936 BFGS: 670 11:09:10 -1256.062021 20.4221 BFGS: 671 11:09:10 -1256.737291 20.3476 BFGS: 672 11:09:10 -1257.400692 20.2638 BFGS: 673 11:09:10 -1258.049010 20.1785 BFGS: 674 11:09:10 -1258.688925 20.1446 BFGS: 675 11:09:11 -1259.318494 20.2628 BFGS: 676 11:09:11 -1259.944527 20.4159 BFGS: 677 11:09:11 -1260.565628 20.5901 BFGS: 678 11:09:11 -1261.188491 20.8045 BFGS: 679 11:09:11 -1261.812916 21.0403 BFGS: 680 11:09:12 -1262.446926 21.3205 BFGS: 681 11:09:12 -1263.089980 21.6172 BFGS: 682 11:09:12 -1263.751206 21.9664 BFGS: 683 11:09:12 -1264.429164 22.3209 BFGS: 684 11:09:12 -1265.134477 22.7365 BFGS: 685 11:09:13 -1265.864926 23.1390 BFGS: 686 11:09:13 -1266.632108 23.6093 BFGS: 687 11:09:13 -1267.433340 24.0504 BFGS: 688 11:09:13 -1268.279006 24.5622 BFGS: 689 11:09:13 -1269.168333 25.0144 BFGS: 690 11:09:13 -1270.109846 25.5518 BFGS: 691 11:09:14 -1271.107275 25.9987 BFGS: 692 11:09:14 -1272.162820 26.5294 BFGS: 693 11:09:14 -1273.288894 26.9475 BFGS: 694 11:09:14 -1274.479981 27.4314 BFGS: 695 11:09:14 -1275.756588 27.7853 BFGS: 696 11:09:14 -1277.109638 28.1716 BFGS: 697 11:09:15 -1278.561964 28.4133 BFGS: 698 11:09:15 -1280.103155 28.6380 BFGS: 699 11:09:15 -1281.757524 28.6896 BFGS: 700 11:09:15 -1283.511940 28.6810 BFGS: 701 11:09:15 -1285.383542 28.4521 BFGS: 702 11:09:16 -1287.357926 28.1163 BFGS: 703 11:09:16 -1289.436396 27.5334 BFGS: 704 11:09:16 -1291.582293 26.8051 BFGS: 705 11:09:16 -1293.785978 25.8275 BFGS: 706 11:09:16 -1296.009045 24.7245 BFGS: 707 11:09:16 -1298.224178 24.5796 BFGS: 708 11:09:17 -1300.418674 24.7901 BFGS: 709 11:09:17 -1302.601208 24.9570 BFGS: 710 11:09:17 -1304.784818 25.0440 BFGS: 711 11:09:17 -1307.019195 25.3151 BFGS: 712 11:09:18 -1309.378000 26.1201 BFGS: 713 11:09:18 -1311.995687 26.8940 BFGS: 714 11:09:18 -1314.463950 28.3544 BFGS: 715 11:09:18 -1316.729159 30.4464 BFGS: 716 11:09:19 -1318.966862 32.5119 BFGS: 717 11:09:19 -1321.338060 34.6731 BFGS: 718 11:09:19 -1323.843249 36.8540 BFGS: 719 11:09:19 -1326.502643 39.0153 BFGS: 720 11:09:19 -1329.267157 40.9999 BFGS: 721 11:09:20 -1332.135585 42.7335 BFGS: 722 11:09:20 -1335.084569 44.0560 BFGS: 723 11:09:20 -1338.139723 44.8420 BFGS: 724 11:09:20 -1341.166853 44.8140 BFGS: 725 11:09:20 -1344.131833 43.8927 BFGS: 726 11:09:21 -1346.921338 41.8288 BFGS: 727 11:09:21 -1349.496222 39.6439 BFGS: 728 11:09:21 -1351.889631 35.8534 BFGS: 729 11:09:21 -1354.009383 34.2688 BFGS: 730 11:09:21 -1356.428171 31.0268 BFGS: 731 11:09:22 -1358.699818 28.6371 BFGS: 732 11:09:22 -1360.960931 28.0821 BFGS: 733 11:09:22 -1363.248158 27.6375 BFGS: 734 11:09:22 -1365.466424 27.2297 BFGS: 735 11:09:23 -1367.618996 26.8637 BFGS: 736 11:09:23 -1369.714440 26.5314 BFGS: 737 11:09:23 -1371.755433 26.2272 BFGS: 738 11:09:23 -1373.754132 25.9414 BFGS: 739 11:09:23 -1375.709705 25.6714 BFGS: 740 11:09:24 -1377.629287 25.4011 BFGS: 741 11:09:24 -1379.514058 25.1333 BFGS: 742 11:09:24 -1381.355067 24.9458 BFGS: 743 11:09:24 -1383.180609 25.1381 BFGS: 744 11:09:24 -1384.958920 25.3303 BFGS: 745 11:09:25 -1386.720721 25.4881 BFGS: 746 11:09:25 -1388.437529 25.6364 BFGS: 747 11:09:25 -1390.141391 25.7491 BFGS: 748 11:09:25 -1391.795961 25.8420 BFGS: 749 11:09:25 -1393.438657 25.8873 BFGS: 750 11:09:26 -1395.042349 25.9100 BFGS: 751 11:09:26 -1396.621631 25.8816 BFGS: 752 11:09:26 -1398.167252 25.8072 BFGS: 753 11:09:26 -1399.688341 25.6730 BFGS: 754 11:09:26 -1401.170062 25.4820 BFGS: 755 11:09:27 -1402.622564 25.2183 BFGS: 756 11:09:27 -1404.031827 24.8877 BFGS: 757 11:09:27 -1405.404320 24.4752 BFGS: 758 11:09:27 -1406.728978 23.9696 BFGS: 759 11:09:27 -1408.013670 23.3788 BFGS: 760 11:09:28 -1409.250939 22.6924 BFGS: 761 11:09:28 -1410.456211 21.9293 BFGS: 762 11:09:28 -1411.650468 21.0712 BFGS: 763 11:09:28 -1412.924448 20.4419 BFGS: 764 11:09:28 -1413.940557 20.6544 BFGS: 765 11:09:29 -1414.975871 20.3736 BFGS: 766 11:09:29 -1415.991411 20.0222 BFGS: 767 11:09:29 -1416.871342 19.5211 BFGS: 768 11:09:29 -1417.642020 19.0243 BFGS: 769 11:09:29 -1418.326777 18.3080 BFGS: 770 11:09:30 -1418.905225 17.5234 BFGS: 771 11:09:30 -1419.510933 16.7991 BFGS: 772 11:09:30 -1420.112448 16.0648 BFGS: 773 11:09:30 -1420.812993 16.2568 BFGS: 774 11:09:30 -1421.368124 16.9484 BFGS: 775 11:09:31 -1421.748123 17.4709 BFGS: 776 11:09:31 -1422.130823 18.1729 BFGS: 777 11:09:31 -1422.621067 18.5072 BFGS: 778 11:09:31 -1423.524913 19.2157 BFGS: 779 11:09:31 -1424.521659 18.9427 BFGS: 780 11:09:31 -1425.562919 19.0744 BFGS: 781 11:09:32 -1426.340874 19.0594 BFGS: 782 11:09:32 -1427.108663 19.0685 BFGS: 783 11:09:32 -1427.769469 18.9800 BFGS: 784 11:09:32 -1428.370463 18.7194 BFGS: 785 11:09:32 -1428.891929 18.1800 BFGS: 786 11:09:33 -1429.317636 17.3572 BFGS: 787 11:09:33 -1429.789577 16.3616 BFGS: 788 11:09:33 -1430.314425 15.0906 BFGS: 789 11:09:33 -1430.842564 13.9132 BFGS: 790 11:09:34 -1431.240175 13.3881 BFGS: 791 11:09:34 -1431.698854 13.7659 BFGS: 792 11:09:34 -1432.012004 14.0624 BFGS: 793 11:09:34 -1432.284658 15.1220 BFGS: 794 11:09:34 -1432.531376 15.4060 BFGS: 795 11:09:35 -1432.900024 16.0660 BFGS: 796 11:09:35 -1433.306800 16.0418 BFGS: 797 11:09:35 -1433.708944 15.8858 BFGS: 798 11:09:35 -1434.119652 15.5107 BFGS: 799 11:09:36 -1434.527673 15.0235 BFGS: 800 11:09:36 -1434.911004 14.3432 BFGS: 801 11:09:36 -1435.153104 13.8456 BFGS: 802 11:09:36 -1435.370487 13.6590 BFGS: 803 11:09:37 -1435.705491 13.6795 BFGS: 804 11:09:37 -1436.020629 13.6076 BFGS: 805 11:09:37 -1436.418686 13.6685 BFGS: 806 11:09:37 -1436.894888 13.5229 BFGS: 807 11:09:38 -1437.336565 13.5422 BFGS: 808 11:09:38 -1437.700365 13.5470 BFGS: 809 11:09:38 -1438.030111 13.5328 BFGS: 810 11:09:38 -1438.340026 13.5005 BFGS: 811 11:09:38 -1438.638053 13.4306 BFGS: 812 11:09:39 -1438.926980 13.3350 BFGS: 813 11:09:39 -1439.208561 13.2038 BFGS: 814 11:09:39 -1439.482819 13.0414 BFGS: 815 11:09:39 -1439.749451 12.8413 BFGS: 816 11:09:39 -1440.005817 12.6027 BFGS: 817 11:09:40 -1440.250029 12.3153 BFGS: 818 11:09:40 -1440.476644 11.9572 BFGS: 819 11:09:40 -1440.681539 11.4971 BFGS: 820 11:09:40 -1440.853140 10.8635 BFGS: 821 11:09:40 -1440.958507 10.5304 BFGS: 822 11:09:41 -1441.192052 10.0833 BFGS: 823 11:09:41 -1441.393398 9.7348 BFGS: 824 11:09:41 -1441.672072 9.9245 BFGS: 825 11:09:41 -1441.976599 9.9342 BFGS: 826 11:09:41 -1442.505405 10.1438 BFGS: 827 11:09:42 -1442.759519 9.7123 BFGS: 828 11:09:42 -1442.997724 9.1818 BFGS: 829 11:09:42 -1443.229540 8.4998 BFGS: 830 11:09:42 -1443.466430 7.7194 BFGS: 831 11:09:42 -1443.715589 6.7733 BFGS: 832 11:09:43 -1443.997405 6.0144 BFGS: 833 11:09:43 -1444.298128 5.6682 BFGS: 834 11:09:43 -1444.620064 6.6761 BFGS: 835 11:09:43 -1444.933313 6.9266 BFGS: 836 11:09:43 -1445.207393 6.4001 BFGS: 837 11:09:43 -1445.417358 5.4521 BFGS: 838 11:09:44 -1445.591507 4.3546 BFGS: 839 11:09:44 -1445.687237 4.7539 BFGS: 840 11:09:44 -1445.804865 5.2813 BFGS: 841 11:09:44 -1445.890575 5.2538 BFGS: 842 11:09:44 -1445.980141 4.9616 BFGS: 843 11:09:44 -1446.058275 4.2690 BFGS: 844 11:09:45 -1446.128212 4.3662 BFGS: 845 11:09:45 -1446.176299 4.0498 BFGS: 846 11:09:45 -1446.214740 3.9158 BFGS: 847 11:09:45 -1446.252316 3.7113 BFGS: 848 11:09:45 -1446.303274 3.2497 BFGS: 849 11:09:46 -1446.384098 3.0777 BFGS: 850 11:09:46 -1446.496874 3.4702 BFGS: 851 11:09:46 -1446.587753 3.7077 BFGS: 852 11:09:46 -1446.674706 3.9214 BFGS: 853 11:09:46 -1446.764854 4.0833 BFGS: 854 11:09:46 -1446.860463 4.2141 BFGS: 855 11:09:47 -1446.970553 4.1710 BFGS: 856 11:09:47 -1447.088759 4.1025 BFGS: 857 11:09:47 -1447.188219 3.8233 BFGS: 858 11:09:47 -1447.255456 3.6437 BFGS: 859 11:09:48 -1447.305279 3.4831 BFGS: 860 11:09:48 -1447.349341 3.9563 BFGS: 861 11:09:48 -1447.390764 4.5121 BFGS: 862 11:09:48 -1447.432047 5.1299 BFGS: 863 11:09:48 -1447.470321 5.5939 BFGS: 864 11:09:48 -1447.517835 5.9941 BFGS: 865 11:09:49 -1447.593913 6.3698 BFGS: 866 11:09:49 -1447.707382 6.6446 BFGS: 867 11:09:49 -1447.855701 6.6885 BFGS: 868 11:09:49 -1448.028964 6.5468 BFGS: 869 11:09:49 -1448.215011 6.5454 BFGS: 870 11:09:49 -1448.393587 6.9483 BFGS: 871 11:09:50 -1448.613842 7.4462 BFGS: 872 11:09:50 -1448.840368 8.1051 BFGS: 873 11:09:50 -1449.128784 8.7419 BFGS: 874 11:09:50 -1449.415403 9.2778 BFGS: 875 11:09:50 -1449.780612 9.8185 BFGS: 876 11:09:51 -1450.172918 10.2877 BFGS: 877 11:09:51 -1450.668801 10.7238 BFGS: 878 11:09:51 -1451.185358 11.0358 BFGS: 879 11:09:51 -1451.891676 11.2194 BFGS: 880 11:09:51 -1452.477190 11.1471 BFGS: 881 11:09:51 -1453.510361 10.7605 BFGS: 882 11:09:52 -1454.027222 10.9153 BFGS: 883 11:09:52 -1455.050148 10.7523 BFGS: 884 11:09:52 -1455.904957 10.4247 BFGS: 885 11:09:52 -1457.079768 9.4024 BFGS: 886 11:09:52 -1457.761567 8.6683 BFGS: 887 11:09:53 -1458.465983 7.7473 BFGS: 888 11:09:53 -1458.961268 7.0741 BFGS: 889 11:09:53 -1459.462939 6.6793 BFGS: 890 11:09:53 -1459.893518 6.2067 BFGS: 891 11:09:53 -1460.264153 5.6405 BFGS: 892 11:09:53 -1460.595713 5.0444 BFGS: 893 11:09:54 -1460.840028 4.6474 BFGS: 894 11:09:54 -1461.039016 4.9354 BFGS: 895 11:09:54 -1461.137637 5.0122 BFGS: 896 11:09:54 -1461.186230 5.0968 BFGS: 897 11:09:54 -1461.244167 5.2725 BFGS: 898 11:09:54 -1461.312650 5.1644 BFGS: 899 11:09:55 -1461.341795 5.4899 BFGS: 900 11:09:55 -1461.378838 5.1764 BFGS: 901 11:09:55 -1461.470478 4.8123 BFGS: 902 11:09:55 -1461.577884 4.4978 BFGS: 903 11:09:55 -1461.732335 4.7850 BFGS: 904 11:09:55 -1461.872881 4.7504 BFGS: 905 11:09:56 -1462.052411 5.2392 BFGS: 906 11:09:56 -1462.181336 4.4139 BFGS: 907 11:09:56 -1462.331878 3.5119 BFGS: 908 11:09:56 -1462.506414 3.4222 BFGS: 909 11:09:56 -1462.662440 2.9198 BFGS: 910 11:09:57 -1462.755868 2.6970 BFGS: 911 11:09:57 -1462.793225 2.8049 BFGS: 912 11:09:57 -1462.811805 2.8444 BFGS: 913 11:09:57 -1462.825535 2.7531 BFGS: 914 11:09:57 -1462.838850 2.6040 BFGS: 915 11:09:57 -1462.850595 2.5123 BFGS: 916 11:09:58 -1462.864161 2.4590 BFGS: 917 11:09:58 -1462.883008 2.4585 BFGS: 918 11:09:58 -1462.919099 2.4972 BFGS: 919 11:09:58 -1462.991244 2.6042 BFGS: 920 11:09:58 -1463.110940 2.7610 BFGS: 921 11:09:59 -1463.279588 2.7676 BFGS: 922 11:09:59 -1463.429815 2.9190 BFGS: 923 11:09:59 -1463.539508 3.2623 BFGS: 924 11:09:59 -1463.617847 2.8958 BFGS: 925 11:09:59 -1463.677770 1.6712 BFGS: 926 11:09:59 -1463.703266 1.1324 BFGS: 927 11:10:00 -1463.710629 1.1057 BFGS: 928 11:10:00 -1463.712181 0.9721 BFGS: 929 11:10:00 -1463.713084 0.9210 BFGS: 930 11:10:00 -1463.713862 0.9508 BFGS: 931 11:10:00 -1463.714565 0.9665 BFGS: 932 11:10:01 -1463.715915 0.9872 BFGS: 933 11:10:01 -1463.718272 1.0001 BFGS: 934 11:10:01 -1463.723303 1.0113 BFGS: 935 11:10:01 -1463.732404 0.9998 BFGS: 936 11:10:01 -1463.751750 1.2017 BFGS: 937 11:10:02 -1463.781281 1.3476 BFGS: 938 11:10:02 -1463.818978 1.3765 BFGS: 939 11:10:02 -1463.848873 1.2634 BFGS: 940 11:10:02 -1463.860245 1.2023 BFGS: 941 11:10:02 -1463.863708 1.1701 BFGS: 942 11:10:02 -1463.865025 1.1886 BFGS: 943 11:10:03 -1463.865936 1.2075 BFGS: 944 11:10:03 -1463.866642 1.2204 BFGS: 945 11:10:03 -1463.867246 1.2220 BFGS: 946 11:10:03 -1463.868243 1.2100 BFGS: 947 11:10:03 -1463.869907 1.1852 BFGS: 948 11:10:04 -1463.874606 1.1199 BFGS: 949 11:10:04 -1463.883875 1.1219 BFGS: 950 11:10:04 -1463.906560 1.2572 BFGS: 951 11:10:04 -1463.948753 1.3386 BFGS: 952 11:10:04 -1464.003640 1.2185 BFGS: 953 11:10:04 -1464.067049 1.0631 BFGS: 954 11:10:05 -1464.109635 0.7816 BFGS: 955 11:10:05 -1464.114058 0.7736 BFGS: 956 11:10:05 -1464.118529 0.8163 BFGS: 957 11:10:05 -1464.119218 0.7520 BFGS: 958 11:10:05 -1464.119866 0.6511 BFGS: 959 11:10:06 -1464.119996 0.6400 BFGS: 960 11:10:06 -1464.120233 0.6207 BFGS: 961 11:10:06 -1464.120428 0.6233 BFGS: 962 11:10:06 -1464.121251 0.6303 BFGS: 963 11:10:06 -1464.122937 0.6621 BFGS: 964 11:10:06 -1464.126629 0.7008 BFGS: 965 11:10:07 -1464.137342 0.7894 BFGS: 966 11:10:07 -1464.159636 0.8751 BFGS: 967 11:10:07 -1464.187070 0.8782 BFGS: 968 11:10:07 -1464.222610 0.7541 BFGS: 969 11:10:07 -1464.237281 0.3376 BFGS: 970 11:10:08 -1464.241222 0.1253 BFGS: 971 11:10:08 -1464.241829 0.1353 BFGS: 972 11:10:08 -1464.242068 0.0663 BFGS: 973 11:10:08 -1464.242156 0.0717 BFGS: 974 11:10:08 -1464.242170 0.0727 BFGS: 975 11:10:09 -1464.242179 0.0735 BFGS: 976 11:10:09 -1464.242183 0.0736 BFGS: 977 11:10:09 -1464.242185 0.0745 BFGS: 978 11:10:09 -1464.242187 0.0752 BFGS: 979 11:10:09 -1464.242187 0.0768 BFGS: 980 11:10:10 -1464.242187 0.0772 BFGS: 981 11:10:10 -1464.242188 0.0779 BFGS: 982 11:10:10 -1464.242188 0.0780 BFGS: 983 11:10:10 -1464.242188 0.0784 BFGS: 984 11:10:10 -1464.242188 0.0785 BFGS: 985 11:10:11 -1464.242188 0.0787 BFGS: 986 11:10:11 -1464.242188 0.0791 BFGS: 987 11:10:11 -1464.242189 0.0796 BFGS: 988 11:10:11 -1464.242191 0.0804 BFGS: 989 11:10:11 -1464.242197 0.0815 BFGS: 990 11:10:11 -1464.242211 0.0828 BFGS: 991 11:10:12 -1464.242248 0.0835 BFGS: 992 11:10:12 -1464.242334 0.0840 BFGS: 993 11:10:12 -1464.242511 0.0847 BFGS: 994 11:10:12 -1464.242770 0.0673 BFGS: 995 11:10:12 -1464.242975 0.0332 BFGS: 996 11:10:13 -1464.243039 0.0122 BFGS: 997 11:10:13 -1464.243046 0.0087 BFGS: 998 11:10:13 -1464.243046 0.0083 BFGS: 999 11:10:13 -1464.243046 0.0083 BFGS: 1000 11:10:13 -1464.243046 0.0083 BFGS: 1001 11:10:13 -1464.243046 0.0083 BFGS: 1002 11:10:14 -1464.243046 0.0084 BFGS: 1003 11:10:14 -1464.243046 0.0084 BFGS: 1004 11:10:14 -1464.243046 0.0084 BFGS: 1005 11:10:14 -1464.243046 0.0084 BFGS: 1006 11:10:14 -1464.243046 0.0085 BFGS: 1007 11:10:15 -1464.243046 0.0085 BFGS: 1008 11:10:15 -1464.243047 0.0085 BFGS: 1009 11:10:15 -1464.243047 0.0084 BFGS: 1010 11:10:15 -1464.243048 0.0078 BFGS: 1011 11:10:15 -1464.243050 0.0063 BFGS: 1012 11:10:16 -1464.243052 0.0049 BFGS: 1013 11:10:16 -1464.243053 0.0020 BFGS: 1014 11:10:16 -1464.243054 0.0004 BFGS: 1015 11:10:16 -1464.243054 0.0001 BFGS: 1016 11:10:16 -1464.243054 0.0000 BFGS: 1017 11:10:17 -1464.243054 0.0000 BFGS: 1018 11:10:17 -1464.243054 0.0000 BFGS: 1019 11:10:17 -1464.243054 0.0000 BFGS: 1020 11:10:17 -1464.243054 0.0000 BFGS: 1021 11:10:18 -1464.243054 0.0000 BFGS: 1022 11:10:18 -1464.243054 0.0000 BFGS: 1023 11:10:18 -1464.243054 0.0000 BFGS: 1024 11:10:18 -1464.243054 0.0000 Minimization converged after 1024 steps. Maximum force component: 7.582310087032775e-09 eV/Angstrom Maximum stress component: 9.719126073672819e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', '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'] basis = [[0.07253092 0.24031504 0.36342553] [0.92746908 0.74031504 0.13657447] [0.92746908 0.75968496 0.63657447] [0.07253092 0.25968496 0.86342553] [0.65757022 0.13264348 0.09258412] [0.34242978 0.63264348 0.40741588] [0.34242978 0.86735652 0.90741588] [0.65757022 0.36735652 0.59258412] [0.78997085 0.1298434 0.29278651] [0.21002915 0.6298434 0.20721349] [0.21002915 0.8701566 0.70721349] [0.78997085 0.3701566 0.79278651] [0.36172258 0.12612075 0.19492797] [0.63827742 0.62612075 0.30507203] [0.63827742 0.87387925 0.80507203] [0.36172258 0.37387925 0.69492797] [0.28561865 0.03302282 0.1663669 ] [0.71438135 0.53302282 0.3336331 ] [0.71438135 0.96697718 0.8336331 ] [0.28561865 0.46697718 0.6663669 ] [0.67130398 0.81555005 0.67187588] [0.32869602 0.31555005 0.82812412] [0.32869602 0.18444995 0.32812412] [0.67130398 0.68444995 0.17187588] [0.18718688 0.15622704 0.03522917] [0.81281312 0.65622704 0.46477083] [0.81281312 0.84377296 0.96477083] [0.18718688 0.34377296 0.53522917] [0.75955782 0.47029918 0.12063157] [0.24044218 0.97029918 0.37936843] [0.24044218 0.52970082 0.87936843] [0.75955782 0.02970082 0.62063157] [0.3748507 0.11948262 0.4790378 ] [0.6251493 0.61948262 0.0209622 ] [0.6251493 0.88051738 0.5209622 ] [0.3748507 0.38051738 0.9790378 ] [0.49256589 0.87546 0.06336943] [0.50743411 0.37546 0.43663057] [0.50743411 0.12454 0.93663057] [0.49256589 0.62454 0.56336943] [0.03645288 0.92712034 0.29943917] [0.96354712 0.42712034 0.20056083] [0.96354712 0.07287966 0.70056083] [0.03645288 0.57287966 0.79943917] [0.43066898 0.12298915 0.68916572] [0.56933102 0.62298915 0.81083428] [0.56933102 0.87701085 0.31083428] [0.43066898 0.37701085 0.18916572]] cellpar = Cell([[4.689099682003292, -4.0771946680797176e-17, 1.2988210723514562], [-4.1231191263583243e-17, 4.403062920527379, -1.8701330514125518e-17], [2.43302902910971, -3.374951699697826e-17, 4.476205569824141]]) forces = [[-4.71337137e-09 2.06610770e-09 6.22369738e-09] [ 4.71337137e-09 2.06610770e-09 -6.22369738e-09] [ 4.71337137e-09 -2.06610770e-09 -6.22369738e-09] [-4.71337137e-09 -2.06610770e-09 6.22369738e-09] [-2.36278557e-10 7.08157975e-09 -2.17002666e-09] [ 2.36278557e-10 7.08157975e-09 2.17002666e-09] [ 2.36278557e-10 -7.08157975e-09 2.17002666e-09] [-2.36278557e-10 -7.08157975e-09 -2.17002666e-09] [-2.12287601e-09 4.37048967e-09 6.23753862e-09] [ 2.12287601e-09 4.37048967e-09 -6.23753862e-09] [ 2.12287601e-09 -4.37048967e-09 -6.23753862e-09] [-2.12287601e-09 -4.37048967e-09 6.23753862e-09] [-9.40486633e-10 -1.49763366e-09 -2.07277904e-09] [ 9.40486633e-10 -1.49763366e-09 2.07277904e-09] [ 9.40486633e-10 1.49763366e-09 2.07277904e-09] [-9.40486633e-10 1.49763366e-09 -2.07277904e-09] [-3.30633943e-10 -3.02506353e-09 2.55766498e-09] [ 3.30633943e-10 -3.02506353e-09 -2.55766498e-09] [ 3.30633943e-10 3.02506353e-09 -2.55766498e-09] [-3.30633943e-10 3.02506353e-09 2.55766498e-09] [-5.07739619e-09 -1.19500691e-09 1.22613895e-09] [ 5.07739619e-09 -1.19500691e-09 -1.22613895e-09] [ 5.07739619e-09 1.19500691e-09 -1.22613895e-09] [-5.07739619e-09 1.19500691e-09 1.22613895e-09] [-5.56586859e-09 5.11179140e-09 -3.91610602e-09] [ 5.56586859e-09 5.11179140e-09 3.91610602e-09] [ 5.56586859e-09 -5.11179140e-09 3.91610602e-09] [-5.56586859e-09 -5.11179140e-09 -3.91610602e-09] [ 8.17538214e-10 -3.99091653e-09 -4.72334714e-10] [-8.17538214e-10 -3.99091653e-09 4.72334714e-10] [-8.17538214e-10 3.99091653e-09 4.72334714e-10] [ 8.17538214e-10 3.99091653e-09 -4.72334714e-10] [-1.81944184e-09 2.95597055e-09 1.89384180e-09] [ 1.81944184e-09 2.95597055e-09 -1.89384180e-09] [ 1.81944184e-09 -2.95597055e-09 -1.89384180e-09] [-1.81944184e-09 -2.95597055e-09 1.89384180e-09] [-7.58231009e-09 3.94182816e-09 3.92441439e-09] [ 7.58231009e-09 3.94182816e-09 -3.92441439e-09] [ 7.58231009e-09 -3.94182816e-09 -3.92441439e-09] [-7.58231009e-09 -3.94182816e-09 3.92441439e-09] [ 3.52261402e-09 1.28883692e-09 4.65385835e-10] [-3.52261402e-09 1.28883692e-09 -4.65385835e-10] [-3.52261402e-09 -1.28883692e-09 -4.65385835e-10] [ 3.52261402e-09 -1.28883692e-09 4.65385835e-10] [ 2.30514178e-09 4.00857024e-09 6.91139440e-10] [-2.30514178e-09 4.00857024e-09 -6.91139440e-10] [-2.30514178e-09 -4.00857024e-09 -6.91139440e-10] [ 2.30514178e-09 -4.00857024e-09 6.91139440e-10]] stress = [-9.71912607e-10 -1.12139558e-10 4.13615761e-10 -8.04545261e-28 -2.43368647e-10 -9.23363182e-27] energy per atom = -30.50506361926458 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0