element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP72_19_12a_6a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0727', '1.6674946', '5.2980464', '0.42776472', '0.51303171', '0.13880112', '0.7465419', '0.78991647', '0.99019169', '0.58109236', '0.27203114', '0.98848835', '0.25001061', '0.80218774', '0.1567423', '0.081871688', '0.28801345', '0.15577575', '0.7502916', '0.72465419', '0.17570378', '0.58125593', '0.23776397', '0.17769426', '0.079133833', '0.77053897', '0.24965915', '0.58559843', '0.75533133', '0.08298266', '0.43664557', '0.25668885', '0.083282844', '0.42203639', '0.99926925', '0.028243763', '0.92878865', '0.013227504', '0.19473675', '0.38331567', '0.32397558', '0.13874358', '0.50198881', '0.69863408', '0.13856061', '0.38216819', '0.18877492', '0.027958666', '0.49884693', '0.81388649', '0.027767323', '0.88262023', '0.20211739', '0.19469832', '0.0021393339', '0.82749302', '0.19418797'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42776472 0.51303171 0.13880112] [0.7465419 0.78991647 0.99019169] [0.58109236 0.27203114 0.98848835] [0.25001061 0.80218774 0.1567423 ] [0.08187169 0.28801345 0.15577575] [0.7502916 0.72465419 0.17570378] [0.58125593 0.23776397 0.17769426] [0.07913383 0.77053897 0.24965915] [0.58559843 0.75533133 0.08298266] [0.43664557 0.25668885 0.08328284] [0.42203639 0.99926925 0.02824376] [0.92878865 0.0132275 0.19473675] [0.38331567 0.32397558 0.13874358] [0.50198881 0.69863408 0.13856061] [0.38216819 0.18877492 0.02795867] [0.49884693 0.81388649 0.02776732] [0.88262023 0.20211739 0.19469832] [0.00213933 0.82749302 0.19418797]] spacegroup = 19 cell = [[5.0727, 0, 0], [0, 8.4587, 0], [0, 0, 26.8754]] ========================================= Step Time Energy fmax BFGS: 0 19:15:33 -478.004833 0.9664 BFGS: 1 19:15:33 -478.235218 0.8199 BFGS: 2 19:15:33 -478.617337 0.7308 BFGS: 3 19:15:33 -478.884181 0.8916 BFGS: 4 19:15:33 -479.133172 0.6461 BFGS: 5 19:15:33 -479.313445 0.5366 BFGS: 6 19:15:33 -479.500715 0.6006 BFGS: 7 19:15:33 -479.710974 0.7015 BFGS: 8 19:15:33 -479.919369 0.6815 BFGS: 9 19:15:33 -480.048488 0.3548 BFGS: 10 19:15:33 -480.120071 0.3679 BFGS: 11 19:15:33 -480.192348 0.3623 BFGS: 12 19:15:33 -480.306744 0.5234 BFGS: 13 19:15:33 -480.390264 0.4234 BFGS: 14 19:15:33 -480.445325 0.2768 BFGS: 15 19:15:33 -480.503906 0.2954 BFGS: 16 19:15:33 -480.557222 0.4069 BFGS: 17 19:15:33 -480.625349 0.4327 BFGS: 18 19:15:33 -480.681184 0.2748 BFGS: 19 19:15:33 -480.727738 0.2840 BFGS: 20 19:15:33 -480.774441 0.3178 BFGS: 21 19:15:33 -480.823053 0.3342 BFGS: 22 19:15:33 -480.871887 0.3644 BFGS: 23 19:15:33 -480.921730 0.3925 BFGS: 24 19:15:33 -480.972038 0.3834 BFGS: 25 19:15:33 -481.026294 0.3278 BFGS: 26 19:15:33 -481.081628 0.2455 BFGS: 27 19:15:33 -481.123957 0.2143 BFGS: 28 19:15:33 -481.175335 0.2748 BFGS: 29 19:15:33 -481.209094 0.2169 BFGS: 30 19:15:33 -481.245092 0.2489 BFGS: 31 19:15:33 -481.271238 0.1991 BFGS: 32 19:15:33 -481.290901 0.1771 BFGS: 33 19:15:33 -481.312736 0.1611 BFGS: 34 19:15:33 -481.336253 0.1834 BFGS: 35 19:15:33 -481.358190 0.1709 BFGS: 36 19:15:33 -481.378196 0.1656 BFGS: 37 19:15:33 -481.398679 0.1665 BFGS: 38 19:15:33 -481.418872 0.1530 BFGS: 39 19:15:33 -481.436111 0.1439 BFGS: 40 19:15:33 -481.451530 0.1890 BFGS: 41 19:15:33 -481.468368 0.1726 BFGS: 42 19:15:33 -481.486345 0.1666 BFGS: 43 19:15:33 -481.505673 0.1994 BFGS: 44 19:15:33 -481.523451 0.2024 BFGS: 45 19:15:33 -481.542005 0.1560 BFGS: 46 19:15:33 -481.559694 0.1626 BFGS: 47 19:15:33 -481.574054 0.1494 BFGS: 48 19:15:33 -481.584770 0.1470 BFGS: 49 19:15:33 -481.595305 0.1285 BFGS: 50 19:15:33 -481.606172 0.1294 BFGS: 51 19:15:33 -481.616255 0.1292 BFGS: 52 19:15:33 -481.624404 0.1061 BFGS: 53 19:15:33 -481.632365 0.1105 BFGS: 54 19:15:33 -481.640339 0.1108 BFGS: 55 19:15:33 -481.648129 0.1010 BFGS: 56 19:15:33 -481.654458 0.0994 BFGS: 57 19:15:33 -481.659756 0.1003 BFGS: 58 19:15:33 -481.665169 0.0957 BFGS: 59 19:15:33 -481.671688 0.0900 BFGS: 60 19:15:33 -481.679539 0.1083 BFGS: 61 19:15:33 -481.689779 0.1189 BFGS: 62 19:15:33 -481.703392 0.1362 BFGS: 63 19:15:33 -481.717606 0.1458 BFGS: 64 19:15:33 -481.733046 0.1471 BFGS: 65 19:15:33 -481.744426 0.1419 BFGS: 66 19:15:33 -481.753071 0.1503 BFGS: 67 19:15:33 -481.762294 0.1214 BFGS: 68 19:15:33 -481.772277 0.1422 BFGS: 69 19:15:34 -481.779976 0.1072 BFGS: 70 19:15:34 -481.784425 0.0803 BFGS: 71 19:15:34 -481.788029 0.0715 BFGS: 72 19:15:34 -481.792360 0.0782 BFGS: 73 19:15:34 -481.796692 0.0715 BFGS: 74 19:15:34 -481.800690 0.0808 BFGS: 75 19:15:34 -481.803784 0.0638 BFGS: 76 19:15:34 -481.806277 0.0482 BFGS: 77 19:15:34 -481.808188 0.0451 BFGS: 78 19:15:34 -481.809596 0.0466 BFGS: 79 19:15:34 -481.810846 0.0434 BFGS: 80 19:15:34 -481.812189 0.0447 BFGS: 81 19:15:34 -481.813672 0.0436 BFGS: 82 19:15:34 -481.815099 0.0446 BFGS: 83 19:15:34 -481.816494 0.0575 BFGS: 84 19:15:34 -481.818060 0.0591 BFGS: 85 19:15:34 -481.819802 0.0511 BFGS: 86 19:15:34 -481.821381 0.0443 BFGS: 87 19:15:34 -481.822514 0.0380 BFGS: 88 19:15:34 -481.823311 0.0359 BFGS: 89 19:15:34 -481.823970 0.0369 BFGS: 90 19:15:34 -481.824542 0.0295 BFGS: 91 19:15:34 -481.825011 0.0217 BFGS: 92 19:15:34 -481.825450 0.0292 BFGS: 93 19:15:34 -481.825939 0.0313 BFGS: 94 19:15:34 -481.826494 0.0318 BFGS: 95 19:15:34 -481.827064 0.0289 BFGS: 96 19:15:34 -481.827585 0.0261 BFGS: 97 19:15:34 -481.828044 0.0297 BFGS: 98 19:15:34 -481.828484 0.0297 BFGS: 99 19:15:34 -481.828950 0.0272 BFGS: 100 19:15:34 -481.829456 0.0229 BFGS: 101 19:15:34 -481.829974 0.0212 BFGS: 102 19:15:34 -481.830422 0.0219 BFGS: 103 19:15:34 -481.830786 0.0184 BFGS: 104 19:15:34 -481.831115 0.0169 BFGS: 105 19:15:34 -481.831432 0.0167 BFGS: 106 19:15:34 -481.831680 0.0164 BFGS: 107 19:15:34 -481.831837 0.0145 BFGS: 108 19:15:34 -481.831957 0.0154 BFGS: 109 19:15:34 -481.832112 0.0162 BFGS: 110 19:15:34 -481.832335 0.0160 BFGS: 111 19:15:34 -481.832588 0.0160 BFGS: 112 19:15:34 -481.832804 0.0159 BFGS: 113 19:15:34 -481.832997 0.0154 BFGS: 114 19:15:34 -481.833243 0.0157 BFGS: 115 19:15:34 -481.833584 0.0188 BFGS: 116 19:15:34 -481.833914 0.0163 BFGS: 117 19:15:34 -481.834095 0.0107 BFGS: 118 19:15:34 -481.834170 0.0099 BFGS: 119 19:15:34 -481.834225 0.0084 BFGS: 120 19:15:34 -481.834284 0.0077 BFGS: 121 19:15:34 -481.834326 0.0068 BFGS: 122 19:15:34 -481.834346 0.0054 BFGS: 123 19:15:34 -481.834358 0.0048 BFGS: 124 19:15:34 -481.834372 0.0052 BFGS: 125 19:15:34 -481.834387 0.0040 BFGS: 126 19:15:34 -481.834396 0.0041 BFGS: 127 19:15:34 -481.834401 0.0041 BFGS: 128 19:15:34 -481.834406 0.0041 BFGS: 129 19:15:34 -481.834416 0.0040 BFGS: 130 19:15:34 -481.834431 0.0044 BFGS: 131 19:15:34 -481.834446 0.0036 BFGS: 132 19:15:34 -481.834455 0.0035 BFGS: 133 19:15:34 -481.834462 0.0035 BFGS: 134 19:15:34 -481.834470 0.0034 BFGS: 135 19:15:34 -481.834482 0.0033 BFGS: 136 19:15:34 -481.834494 0.0030 BFGS: 137 19:15:34 -481.834503 0.0029 BFGS: 138 19:15:34 -481.834510 0.0031 BFGS: 139 19:15:34 -481.834518 0.0037 BFGS: 140 19:15:34 -481.834527 0.0033 BFGS: 141 19:15:34 -481.834534 0.0025 BFGS: 142 19:15:34 -481.834539 0.0025 BFGS: 143 19:15:34 -481.834542 0.0021 BFGS: 144 19:15:34 -481.834546 0.0023 BFGS: 145 19:15:34 -481.834550 0.0016 BFGS: 146 19:15:34 -481.834552 0.0014 BFGS: 147 19:15:34 -481.834553 0.0013 BFGS: 148 19:15:34 -481.834553 0.0013 BFGS: 149 19:15:34 -481.834554 0.0012 BFGS: 150 19:15:34 -481.834555 0.0012 BFGS: 151 19:15:34 -481.834556 0.0013 BFGS: 152 19:15:34 -481.834557 0.0013 BFGS: 153 19:15:34 -481.834558 0.0014 BFGS: 154 19:15:34 -481.834560 0.0018 BFGS: 155 19:15:35 -481.834563 0.0024 BFGS: 156 19:15:35 -481.834567 0.0021 BFGS: 157 19:15:35 -481.834570 0.0020 BFGS: 158 19:15:35 -481.834571 0.0019 BFGS: 159 19:15:35 -481.834572 0.0016 BFGS: 160 19:15:35 -481.834573 0.0014 BFGS: 161 19:15:35 -481.834575 0.0013 BFGS: 162 19:15:35 -481.834576 0.0006 BFGS: 163 19:15:35 -481.834576 0.0004 BFGS: 164 19:15:35 -481.834576 0.0004 BFGS: 165 19:15:35 -481.834576 0.0004 BFGS: 166 19:15:35 -481.834576 0.0004 BFGS: 167 19:15:35 -481.834577 0.0004 BFGS: 168 19:15:35 -481.834577 0.0003 BFGS: 169 19:15:35 -481.834577 0.0003 BFGS: 170 19:15:35 -481.834577 0.0003 BFGS: 171 19:15:35 -481.834577 0.0005 BFGS: 172 19:15:35 -481.834577 0.0008 BFGS: 173 19:15:35 -481.834578 0.0009 BFGS: 174 19:15:35 -481.834579 0.0007 BFGS: 175 19:15:35 -481.834579 0.0002 BFGS: 176 19:15:35 -481.834579 0.0001 BFGS: 177 19:15:35 -481.834579 0.0001 BFGS: 178 19:15:35 -481.834579 0.0001 BFGS: 179 19:15:35 -481.834579 0.0001 BFGS: 180 19:15:35 -481.834579 0.0001 BFGS: 181 19:15:35 -481.834579 0.0001 BFGS: 182 19:15:35 -481.834579 0.0001 BFGS: 183 19:15:35 -481.834579 0.0001 BFGS: 184 19:15:35 -481.834579 0.0001 BFGS: 185 19:15:35 -481.834579 0.0000 BFGS: 186 19:15:35 -481.834579 0.0000 BFGS: 187 19:15:35 -481.834579 0.0000 BFGS: 188 19:15:35 -481.834579 0.0000 BFGS: 189 19:15:35 -481.834579 0.0000 BFGS: 190 19:15:35 -481.834579 0.0000 BFGS: 191 19:15:35 -481.834579 0.0000 BFGS: 192 19:15:35 -481.834579 0.0000 BFGS: 193 19:15:35 -481.834579 0.0000 BFGS: 194 19:15:35 -481.834579 0.0000 BFGS: 195 19:15:35 -481.834579 0.0000 BFGS: 196 19:15:35 -481.834579 0.0000 BFGS: 197 19:15:35 -481.834579 0.0000 BFGS: 198 19:15:35 -481.834579 0.0000 BFGS: 199 19:15:35 -481.834579 0.0000 Minimization converged after 199 steps. Maximum force component: 7.679487747103144e-09 eV/Angstrom Maximum stress component: 3.197136684528963e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.51853695e-01 5.00373410e-01 1.35321632e-01] [1.48146305e-01 4.99626590e-01 6.35321632e-01] [6.48146305e-01 3.73410379e-04 3.64678368e-01] [8.51853695e-01 9.99626590e-01 8.64678368e-01] [6.12341173e-01 7.79845919e-01 9.86086419e-01] [8.87658827e-01 2.20154081e-01 4.86086419e-01] [3.87658827e-01 2.79845919e-01 5.13913581e-01] [1.12341173e-01 7.20154081e-01 1.39135812e-02] [7.03738141e-01 1.98423236e-01 9.93606612e-01] [7.96261859e-01 8.01576764e-01 4.93606612e-01] [2.96261859e-01 6.98423236e-01 5.06393388e-01] [2.03738141e-01 3.01576764e-01 6.39338772e-03] [2.51266154e-01 7.90913353e-01 1.70373980e-01] [2.48733846e-01 2.09086647e-01 6.70373980e-01] [7.48733846e-01 2.90913353e-01 3.29626020e-01] [7.51266154e-01 7.09086647e-01 8.29626020e-01] [1.43427062e-01 2.13293304e-01 1.52348975e-01] [3.56572938e-01 7.86706696e-01 6.52348975e-01] [8.56572938e-01 7.13293304e-01 3.47651025e-01] [6.43427062e-01 2.86706696e-01 8.47651025e-01] [7.49669385e-01 6.92281561e-01 1.64963467e-01] [7.50330615e-01 3.07718439e-01 6.64963467e-01] [2.50330615e-01 1.92281561e-01 3.35036533e-01] [2.49669385e-01 8.07718439e-01 8.35036533e-01] [6.45269658e-01 2.75247740e-01 1.80227274e-01] [8.54730342e-01 7.24752260e-01 6.80227274e-01] [3.54730342e-01 7.75247740e-01 3.19772726e-01] [1.45269658e-01 2.24752260e-01 8.19772726e-01] [9.51722297e-01 7.35126101e-01 2.53229154e-01] [5.48277703e-01 2.64873899e-01 7.53229154e-01] [4.82777025e-02 2.35126101e-01 2.46770846e-01] [4.51722297e-01 7.64873899e-01 7.46770846e-01] [5.02138808e-01 7.54863222e-01 8.18886787e-02] [9.97861192e-01 2.45136778e-01 5.81888679e-01] [4.97861192e-01 2.54863222e-01 4.18111321e-01] [2.13880780e-03 7.45136778e-01 9.18111321e-01] [5.19554902e-01 2.47813950e-01 8.43936241e-02] [9.80445098e-01 7.52186050e-01 5.84393624e-01] [4.80445098e-01 7.47813950e-01 4.15606376e-01] [1.95549024e-02 2.52186050e-01 9.15606376e-01] [3.26470976e-01 5.61556022e-03 3.11168945e-02] [1.73529024e-01 9.94384440e-01 5.31116894e-01] [6.73529024e-01 5.05615560e-01 4.68883106e-01] [8.26470976e-01 4.94384440e-01 9.68883106e-01] [8.51355880e-01 9.86637553e-01 1.96283767e-01] [6.48644120e-01 1.33624468e-02 6.96283767e-01] [1.48644120e-01 4.86637553e-01 3.03716233e-01] [3.51355880e-01 5.13362447e-01 8.03716233e-01] [4.16372792e-01 3.09502773e-01 1.38435575e-01] [8.36272082e-02 6.90497227e-01 6.38435575e-01] [5.83627208e-01 8.09502773e-01 3.61564425e-01] [9.16372792e-01 1.90497227e-01 8.61564425e-01] [4.59853633e-01 6.84044845e-01 1.37792206e-01] [4.01463669e-02 3.15955155e-01 6.37792206e-01] [5.40146367e-01 1.84044845e-01 3.62207794e-01] [9.59853633e-01 8.15955155e-01 8.62207794e-01] [4.39616063e-01 1.88209747e-01 2.87737770e-02] [6.03839367e-02 8.11790253e-01 5.28773777e-01] [5.60383937e-01 6.88209747e-01 4.71226223e-01] [9.39616063e-01 3.11790253e-01 9.71226223e-01] [3.86393356e-01 8.14295992e-01 2.83829826e-02] [1.13606644e-01 1.85704008e-01 5.28382983e-01] [6.13606644e-01 3.14295992e-01 4.71617017e-01] [8.86393356e-01 6.85704008e-01 9.71617017e-01] [9.16664865e-01 1.77622606e-01 1.94315377e-01] [5.83335135e-01 8.22377394e-01 6.94315377e-01] [8.33351355e-02 6.77622606e-01 3.05684623e-01] [4.16664865e-01 3.22377394e-01 8.05684623e-01] [9.58405597e-01 8.02255855e-01 1.96365355e-01] [5.41594403e-01 1.97744145e-01 6.96365355e-01] [4.15944027e-02 3.02255855e-01 3.03634645e-01] [4.58405597e-01 6.97744145e-01 8.03634645e-01]] cellpar = Cell([5.033351142296182, 8.396436634467044, 27.055114631932593]) forces = [[ 7.20855479e-10 -4.18136389e-10 8.62309325e-10] [-7.20855479e-10 4.18136389e-10 8.62309325e-10] [-7.20855479e-10 -4.18136389e-10 -8.62309325e-10] [ 7.20855479e-10 4.18136389e-10 -8.62309325e-10] [ 2.29637724e-09 -2.05030485e-09 -1.47470976e-09] [-2.29637724e-09 2.05030485e-09 -1.47470976e-09] [-2.29637724e-09 -2.05030485e-09 1.47470976e-09] [ 2.29637724e-09 2.05030485e-09 1.47470976e-09] [ 4.17558958e-09 3.39938922e-09 -2.12863303e-09] [-4.17558958e-09 -3.39938922e-09 -2.12863303e-09] [-4.17558958e-09 3.39938922e-09 2.12863303e-09] [ 4.17558958e-09 -3.39938922e-09 2.12863303e-09] [-1.35273108e-09 -1.71676557e-09 -8.64155707e-10] [ 1.35273108e-09 1.71676557e-09 -8.64155707e-10] [ 1.35273108e-09 -1.71676557e-09 8.64155707e-10] [-1.35273108e-09 1.71676557e-09 8.64155707e-10] [-2.39112880e-09 -1.75075087e-09 -7.92457246e-11] [ 2.39112880e-09 1.75075087e-09 -7.92457246e-11] [ 2.39112880e-09 -1.75075087e-09 7.92457246e-11] [-2.39112880e-09 1.75075087e-09 7.92457246e-11] [-1.31064230e-09 -1.77931435e-09 -1.13960531e-09] [ 1.31064230e-09 1.77931435e-09 -1.13960531e-09] [ 1.31064230e-09 -1.77931435e-09 1.13960531e-09] [-1.31064230e-09 1.77931435e-09 1.13960531e-09] [-3.99581553e-09 1.68948393e-09 -4.56974835e-09] [ 3.99581553e-09 -1.68948393e-09 -4.56974835e-09] [ 3.99581553e-09 1.68948393e-09 4.56974835e-09] [-3.99581553e-09 -1.68948393e-09 4.56974835e-09] [-1.77247300e-10 -4.38011559e-10 -1.71597030e-09] [ 1.77247300e-10 4.38011559e-10 -1.71597030e-09] [ 1.77247300e-10 -4.38011559e-10 1.71597030e-09] [-1.77247300e-10 4.38011559e-10 1.71597030e-09] [ 1.92652863e-09 2.39659039e-09 -4.61358842e-09] [-1.92652863e-09 -2.39659039e-09 -4.61358842e-09] [-1.92652863e-09 2.39659039e-09 4.61358842e-09] [ 1.92652863e-09 -2.39659039e-09 4.61358842e-09] [ 2.99305274e-09 -4.78891180e-10 -3.85353871e-09] [-2.99305274e-09 4.78891180e-10 -3.85353871e-09] [-2.99305274e-09 -4.78891180e-10 3.85353871e-09] [ 2.99305274e-09 4.78891180e-10 3.85353871e-09] [-9.39112253e-10 3.97908987e-10 4.89257218e-10] [ 9.39112253e-10 -3.97908987e-10 4.89257218e-10] [ 9.39112253e-10 3.97908987e-10 -4.89257218e-10] [-9.39112253e-10 -3.97908987e-10 -4.89257218e-10] [ 2.92776350e-09 -3.04881478e-10 -4.88151384e-10] [-2.92776350e-09 3.04881478e-10 -4.88151384e-10] [-2.92776350e-09 -3.04881478e-10 4.88151384e-10] [ 2.92776350e-09 3.04881478e-10 4.88151384e-10] [ 2.01062602e-09 -5.60692237e-10 2.96724353e-09] [-2.01062602e-09 5.60692237e-10 2.96724353e-09] [-2.01062602e-09 -5.60692237e-10 -2.96724353e-09] [ 2.01062602e-09 5.60692237e-10 -2.96724353e-09] [-1.30855452e-09 3.28703881e-09 7.67948775e-09] [ 1.30855452e-09 -3.28703881e-09 7.67948775e-09] [ 1.30855452e-09 3.28703881e-09 -7.67948775e-09] [-1.30855452e-09 -3.28703881e-09 -7.67948775e-09] [-4.25136665e-09 1.62209385e-09 2.62849512e-09] [ 4.25136665e-09 -1.62209385e-09 2.62849512e-09] [ 4.25136665e-09 1.62209385e-09 -2.62849512e-09] [-4.25136665e-09 -1.62209385e-09 -2.62849512e-09] [-7.72735986e-10 -4.48564869e-09 1.62664313e-09] [ 7.72735986e-10 4.48564869e-09 1.62664313e-09] [ 7.72735986e-10 -4.48564869e-09 -1.62664313e-09] [-7.72735986e-10 4.48564869e-09 -1.62664313e-09] [-4.13487598e-10 1.48612045e-10 3.87021044e-09] [ 4.13487598e-10 -1.48612045e-10 3.87021044e-09] [ 4.13487598e-10 1.48612045e-10 -3.87021044e-09] [-4.13487598e-10 -1.48612045e-10 -3.87021044e-09] [ 1.12743208e-09 -2.99120091e-09 1.66876551e-09] [-1.12743208e-09 2.99120091e-09 1.66876551e-09] [-1.12743208e-09 -2.99120091e-09 -1.66876551e-09] [ 1.12743208e-09 2.99120091e-09 -1.66876551e-09]] stress = [ 6.35484148e-12 -1.77078007e-11 3.19713668e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.692146932998061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0