element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_8_4a10b_6b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4908', '1.4535879', '0.85881916', '74.5131', '0.24616373', '0.28247793', '0.76543584', '0.69548932', '0.12025346', '0.74263471', '0.87659597', '0.28371303', '0.56039698', '0.62039546', '0.28702385', '0.18159256', '0.11548908', '0.51253531', '0.44394395', '0.62094608', '0.71536991', '0.65735817', '0.66553901', '0.8008207', '0.3120094', '0.16693981', '0.23371115', '0.68927164', '0.16138536', '0.77730289', '0.49671207', '0.77487926', '0.99715436', '0.74402029', '0.24996152', '0.0074115074', '0.82343831', '0.12956118', '0.48985132', '0.34851968', '0.66080169', '0.19405024', '0.35060109', '0.75463974', '0.10727636', '0.80605312', '0.102853', '0.66941363', '0.40261412', '0.60267515', '0.314305', '0.64676481', '0.7570245', '0.89628234', '0.19956881', '0.10065051', '0.32910572', '0.1007455', '0.10064773', '0.69174323'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75383627 0. 0.71752207] [0.23456416 0. 0.30451068] [0.87974654 0. 0.25736529] [0.12340403 0. 0.71628697] [0.43960302 0.62039546 0.71297615] [0.81840744 0.11548908 0.48746469] [0.55605605 0.62094608 0.28463009] [0.34264183 0.66553901 0.1991793 ] [0.6879906 0.16693981 0.76628885] [0.31072836 0.16138536 0.22269711] [0.50328793 0.77487926 0.00284564] [0.25597971 0.24996152 0.99258849] [0.17656169 0.12956118 0.51014868] [0.65148032 0.66080169 0.80594976] [0.64939891 0.75463974 0.89272364] [0.19394688 0.102853 0.33058637] [0.59738588 0.60267515 0.685695 ] [0.35323519 0.7570245 0.10371766] [0.80043119 0.10065051 0.67089428] [0.8992545 0.10064773 0.30825677]] spacegroup = 8 cell = [[10.4908, 0, 0], [0, 15.2493, 0], [2.405752492906, 0, 8.6825715679674]] ========================================= Step Time Energy fmax BFGS: 0 15:52:00 -546.577236 2.090846 BFGS: 1 15:52:01 -547.435676 0.975100 BFGS: 2 15:52:01 -547.694110 0.404376 BFGS: 3 15:52:01 -547.776762 0.361496 BFGS: 4 15:52:01 -547.823001 0.253654 BFGS: 5 15:52:02 -547.838187 0.201485 BFGS: 6 15:52:02 -547.849106 0.133352 BFGS: 7 15:52:03 -547.858257 0.132173 BFGS: 8 15:52:03 -547.873261 0.177521 BFGS: 9 15:52:04 -547.893170 0.191443 BFGS: 10 15:52:04 -547.915044 0.181524 BFGS: 11 15:52:05 -547.930928 0.142731 BFGS: 12 15:52:05 -547.940554 0.109790 BFGS: 13 15:52:05 -547.946342 0.100146 BFGS: 14 15:52:06 -547.949965 0.094141 BFGS: 15 15:52:06 -547.952883 0.087454 BFGS: 16 15:52:06 -547.956208 0.081769 BFGS: 17 15:52:06 -547.959964 0.095634 BFGS: 18 15:52:07 -547.963403 0.080465 BFGS: 19 15:52:08 -547.966029 0.076300 BFGS: 20 15:52:08 -547.968313 0.061959 BFGS: 21 15:52:09 -547.970777 0.074285 BFGS: 22 15:52:10 -547.973214 0.055649 BFGS: 23 15:52:11 -547.975359 0.070920 BFGS: 24 15:52:13 -547.977445 0.072662 BFGS: 25 15:52:14 -547.979784 0.077424 BFGS: 26 15:52:15 -547.982116 0.085964 BFGS: 27 15:52:15 -547.983928 0.082974 BFGS: 28 15:52:16 -547.985349 0.070143 BFGS: 29 15:52:17 -547.987123 0.058989 BFGS: 30 15:52:18 -547.990209 0.093894 BFGS: 31 15:52:19 -547.995403 0.111915 BFGS: 32 15:52:20 -548.002046 0.137271 BFGS: 33 15:52:20 -548.009591 0.149112 BFGS: 34 15:52:21 -548.016752 0.124652 BFGS: 35 15:52:22 -548.021589 0.097274 BFGS: 36 15:52:24 -548.024813 0.057695 BFGS: 37 15:52:25 -548.026988 0.043425 BFGS: 38 15:52:26 -548.028464 0.044457 BFGS: 39 15:52:27 -548.029615 0.051470 BFGS: 40 15:52:28 -548.030629 0.055184 BFGS: 41 15:52:29 -548.031508 0.048708 BFGS: 42 15:52:31 -548.032295 0.048687 BFGS: 43 15:52:32 -548.032994 0.050692 BFGS: 44 15:52:33 -548.033526 0.050659 BFGS: 45 15:52:33 -548.033914 0.050216 BFGS: 46 15:52:33 -548.034311 0.048273 BFGS: 47 15:52:33 -548.034869 0.046681 BFGS: 48 15:52:34 -548.035561 0.046369 BFGS: 49 15:52:34 -548.036135 0.042986 BFGS: 50 15:52:35 -548.036475 0.041538 BFGS: 51 15:52:35 -548.036734 0.042071 BFGS: 52 15:52:35 -548.037095 0.040581 BFGS: 53 15:52:35 -548.037635 0.037960 BFGS: 54 15:52:35 -548.038224 0.032374 BFGS: 55 15:52:36 -548.038691 0.029608 BFGS: 56 15:52:36 -548.039032 0.023649 BFGS: 57 15:52:36 -548.039343 0.030090 BFGS: 58 15:52:37 -548.039687 0.042192 BFGS: 59 15:52:37 -548.040091 0.046968 BFGS: 60 15:52:37 -548.040598 0.041358 BFGS: 61 15:52:37 -548.041224 0.039074 BFGS: 62 15:52:38 -548.041919 0.034424 BFGS: 63 15:52:38 -548.042596 0.039268 BFGS: 64 15:52:38 -548.043251 0.045730 BFGS: 65 15:52:38 -548.043924 0.040722 BFGS: 66 15:52:38 -548.044558 0.035505 BFGS: 67 15:52:38 -548.045038 0.023794 BFGS: 68 15:52:39 -548.045390 0.024817 BFGS: 69 15:52:39 -548.045758 0.026100 BFGS: 70 15:52:39 -548.046220 0.037698 BFGS: 71 15:52:39 -548.046728 0.034292 BFGS: 72 15:52:39 -548.047163 0.022916 BFGS: 73 15:52:40 -548.047529 0.024268 BFGS: 74 15:52:40 -548.047895 0.025410 BFGS: 75 15:52:40 -548.048240 0.025098 BFGS: 76 15:52:40 -548.048464 0.016378 BFGS: 77 15:52:40 -548.048578 0.015952 BFGS: 78 15:52:41 -548.048661 0.016478 BFGS: 79 15:52:41 -548.048761 0.013919 BFGS: 80 15:52:41 -548.048866 0.014029 BFGS: 81 15:52:41 -548.048948 0.011386 BFGS: 82 15:52:42 -548.049008 0.009724 BFGS: 83 15:52:42 -548.049064 0.011656 BFGS: 84 15:52:42 -548.049125 0.010717 BFGS: 85 15:52:43 -548.049181 0.013812 BFGS: 86 15:52:44 -548.049222 0.011767 BFGS: 87 15:52:45 -548.049250 0.007528 BFGS: 88 15:52:46 -548.049273 0.008844 BFGS: 89 15:52:47 -548.049296 0.008415 BFGS: 90 15:52:48 -548.049320 0.007858 BFGS: 91 15:52:50 -548.049344 0.007934 BFGS: 92 15:52:51 -548.049366 0.007997 BFGS: 93 15:52:52 -548.049385 0.008071 BFGS: 94 15:52:53 -548.049408 0.008085 BFGS: 95 15:52:54 -548.049442 0.008292 BFGS: 96 15:52:55 -548.049487 0.010222 BFGS: 97 15:52:56 -548.049531 0.007524 BFGS: 98 15:52:57 -548.049558 0.006922 BFGS: 99 15:52:58 -548.049574 0.006670 BFGS: 100 15:52:59 -548.049586 0.006438 BFGS: 101 15:52:59 -548.049597 0.006228 BFGS: 102 15:52:59 -548.049607 0.005998 BFGS: 103 15:53:00 -548.049614 0.005836 BFGS: 104 15:53:00 -548.049621 0.005653 BFGS: 105 15:53:01 -548.049629 0.005451 BFGS: 106 15:53:02 -548.049640 0.005138 BFGS: 107 15:53:03 -548.049655 0.007509 BFGS: 108 15:53:04 -548.049674 0.008577 BFGS: 109 15:53:05 -548.049695 0.007142 BFGS: 110 15:53:06 -548.049717 0.006697 BFGS: 111 15:53:07 -548.049739 0.007496 BFGS: 112 15:53:07 -548.049763 0.007135 BFGS: 113 15:53:08 -548.049787 0.005274 BFGS: 114 15:53:09 -548.049804 0.005180 BFGS: 115 15:53:10 -548.049812 0.004237 BFGS: 116 15:53:11 -548.049817 0.002957 BFGS: 117 15:53:12 -548.049821 0.002890 BFGS: 118 15:53:12 -548.049826 0.003047 BFGS: 119 15:53:13 -548.049830 0.002265 BFGS: 120 15:53:15 -548.049832 0.001377 BFGS: 121 15:53:17 -548.049833 0.001103 BFGS: 122 15:53:18 -548.049834 0.001079 BFGS: 123 15:53:18 -548.049834 0.001060 BFGS: 124 15:53:20 -548.049834 0.001046 BFGS: 125 15:53:22 -548.049834 0.001022 BFGS: 126 15:53:22 -548.049835 0.000982 BFGS: 127 15:53:23 -548.049835 0.001121 BFGS: 128 15:53:23 -548.049836 0.001510 BFGS: 129 15:53:24 -548.049837 0.001553 BFGS: 130 15:53:24 -548.049838 0.001088 BFGS: 131 15:53:24 -548.049838 0.000916 BFGS: 132 15:53:25 -548.049839 0.000501 BFGS: 133 15:53:25 -548.049839 0.000489 BFGS: 134 15:53:26 -548.049839 0.000481 BFGS: 135 15:53:26 -548.049839 0.000469 BFGS: 136 15:53:26 -548.049839 0.000649 BFGS: 137 15:53:27 -548.049839 0.000827 BFGS: 138 15:53:27 -548.049840 0.000927 BFGS: 139 15:53:27 -548.049840 0.000805 BFGS: 140 15:53:27 -548.049841 0.000560 BFGS: 141 15:53:28 -548.049841 0.000193 BFGS: 142 15:53:28 -548.049841 0.000076 BFGS: 143 15:53:28 -548.049841 0.000034 BFGS: 144 15:53:28 -548.049841 0.000018 BFGS: 145 15:53:29 -548.049841 0.000006 BFGS: 146 15:53:30 -548.049841 0.000002 BFGS: 147 15:53:30 -548.049841 0.000000 BFGS: 148 15:53:30 -548.049841 0.000000 BFGS: 149 15:53:30 -548.049841 0.000000 BFGS: 150 15:53:30 -548.049841 0.000000 BFGS: 151 15:53:31 -548.049841 0.000000 BFGS: 152 15:53:31 -548.049841 0.000000 BFGS: 153 15:53:31 -548.049841 0.000000 Minimization converged after 153 steps. Maximum force component: 7.401830226318074e-09 eV/Angstrom Maximum stress component: 3.410675623506504e-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 = [[0.75102656 0. 0.69022964] [0.25102656 0.5 0.69022964] [0.23283052 0. 0.31168088] [0.73283052 0.5 0.31168088] [0.86593338 0. 0.28246584] [0.36593338 0.5 0.28246584] [0.12762268 0. 0.70848494] [0.62762268 0.5 0.70848494] [0.43691887 0.61346394 0.70794883] [0.43691887 0.38653606 0.70794883] [0.93691887 0.11346394 0.70794883] [0.93691887 0.88653606 0.70794883] [0.81746151 0.12639452 0.48629785] [0.81746151 0.87360548 0.48629785] [0.31746151 0.62639452 0.48629785] [0.31746151 0.37360548 0.48629785] [0.55235652 0.61622321 0.28768209] [0.55235652 0.38377679 0.28768209] [0.05235652 0.11622321 0.28768209] [0.05235652 0.88377679 0.28768209] [0.34233749 0.66506777 0.19379882] [0.34233749 0.33493223 0.19379882] [0.84233749 0.16506777 0.19379882] [0.84233749 0.83493223 0.19379882] [0.68562346 0.16568049 0.77244882] [0.68562346 0.83431951 0.77244882] [0.18562346 0.66568049 0.77244882] [0.18562346 0.33431951 0.77244882] [0.30672828 0.16307906 0.22344755] [0.30672828 0.83692094 0.22344755] [0.80672828 0.66307906 0.22344755] [0.80672828 0.33692094 0.22344755] [0.51717502 0.7731942 0.02241113] [0.51717502 0.2268058 0.02241113] [0.01717502 0.2731942 0.02241113] [0.01717502 0.7268058 0.02241113] [0.27715266 0.24474828 0.97494001] [0.27715266 0.75525172 0.97494001] [0.77715266 0.74474828 0.97494001] [0.77715266 0.25525172 0.97494001] [0.17107633 0.12929535 0.51060972] [0.17107633 0.87070465 0.51060972] [0.67107633 0.62929535 0.51060972] [0.67107633 0.37070465 0.51060972] [0.64355784 0.66312961 0.80698771] [0.64355784 0.33687039 0.80698771] [0.14355784 0.16312961 0.80698771] [0.14355784 0.83687039 0.80698771] [0.65538789 0.75434294 0.89422934] [0.65538789 0.24565706 0.89422934] [0.15538789 0.25434294 0.89422934] [0.15538789 0.74565706 0.89422934] [0.19286411 0.10320718 0.33213492] [0.19286411 0.89679282 0.33213492] [0.69286411 0.60320718 0.33213492] [0.69286411 0.39679282 0.33213492] [0.59614001 0.60254511 0.68523299] [0.59614001 0.39745489 0.68523299] [0.09614001 0.10254511 0.68523299] [0.09614001 0.89745489 0.68523299] [0.36006387 0.75791277 0.10371429] [0.36006387 0.24208723 0.10371429] [0.86006387 0.25791277 0.10371429] [0.86006387 0.74208723 0.10371429] [0.79526485 0.10227549 0.66556591] [0.79526485 0.89772451 0.66556591] [0.29526485 0.60227549 0.66556591] [0.29526485 0.39772451 0.66556591] [0.89334972 0.10260511 0.31060437] [0.89334972 0.89739489 0.31060437] [0.39334972 0.60260511 0.31060437] [0.39334972 0.39739489 0.31060437]] cellpar = Cell([[10.341265825885154, 6.998017800153072e-20, -0.019565508792398423], [9.724121834997015e-20, 15.140795891771656, 1.0359292377808517e-18], [2.3549605074052598, 6.032817460943025e-19, 8.672170561850795]]) forces = [[ 1.15608512e-09 4.31697754e-28 6.25954405e-09] [ 1.15608512e-09 4.31697754e-28 6.25954405e-09] [-5.27952657e-09 1.85943563e-28 3.28464110e-09] [-5.27952657e-09 1.85943563e-28 3.28464110e-09] [ 7.40183023e-09 -4.09769989e-28 -6.80731804e-09] [ 7.40183023e-09 -4.09769989e-28 -6.80731804e-09] [-1.95386545e-09 -2.19180915e-28 -3.03885440e-09] [-1.95386545e-09 -2.19180915e-28 -3.03885440e-09] [-6.55351007e-10 -2.20656898e-09 1.92468613e-09] [-6.55351007e-10 2.20656898e-09 1.92468613e-09] [-6.55351007e-10 -2.20656898e-09 1.92468613e-09] [-6.55351007e-10 2.20656898e-09 1.92468613e-09] [-1.56118344e-09 6.25908731e-09 2.02251884e-10] [-1.56118344e-09 -6.25908731e-09 2.02251884e-10] [-1.56118344e-09 6.25908731e-09 2.02251884e-10] [-1.56118344e-09 -6.25908731e-09 2.02251884e-10] [-1.24854701e-09 -6.40462290e-09 -1.39924391e-09] [-1.24854701e-09 6.40462290e-09 -1.39924391e-09] [-1.24854701e-09 -6.40462290e-09 -1.39924391e-09] [-1.24854701e-09 6.40462290e-09 -1.39924391e-09] [-1.03487851e-09 -9.96278788e-10 1.36683189e-09] [-1.03487851e-09 9.96278788e-10 1.36683189e-09] [-1.03487851e-09 -9.96278788e-10 1.36683189e-09] [-1.03487851e-09 9.96278788e-10 1.36683189e-09] [-2.77041194e-09 -1.27678759e-09 -3.00584545e-09] [-2.77041194e-09 1.27678759e-09 -3.00584545e-09] [-2.77041194e-09 -1.27678759e-09 -3.00584545e-09] [-2.77041194e-09 1.27678759e-09 -3.00584545e-09] [-4.36729688e-10 1.36570024e-09 -1.47116495e-09] [-4.36729688e-10 -1.36570024e-09 -1.47116495e-09] [-4.36729688e-10 1.36570024e-09 -1.47116495e-09] [-4.36729688e-10 -1.36570024e-09 -1.47116495e-09] [ 6.36939782e-10 -2.19556951e-09 -3.07144972e-09] [ 6.36939782e-10 2.19556951e-09 -3.07144972e-09] [ 6.36939782e-10 -2.19556951e-09 -3.07144972e-09] [ 6.36939782e-10 2.19556951e-09 -3.07144972e-09] [-3.30058691e-11 -3.88335574e-09 3.29038427e-09] [-3.30058691e-11 3.88335574e-09 3.29038427e-09] [-3.30058691e-11 -3.88335574e-09 3.29038427e-09] [-3.30058691e-11 3.88335574e-09 3.29038427e-09] [ 2.71687317e-09 -2.76774127e-09 -2.05520973e-10] [ 2.71687317e-09 2.76774127e-09 -2.05520973e-10] [ 2.71687317e-09 -2.76774127e-09 -2.05520973e-10] [ 2.71687317e-09 2.76774127e-09 -2.05520973e-10] [-9.70960328e-10 1.88960389e-09 3.00061142e-09] [-9.70960328e-10 -1.88960389e-09 3.00061142e-09] [-9.70960328e-10 1.88960389e-09 3.00061142e-09] [-9.70960328e-10 -1.88960389e-09 3.00061142e-09] [ 3.86037742e-09 4.11055873e-09 1.16372172e-10] [ 3.86037742e-09 -4.11055873e-09 1.16372172e-10] [ 3.86037742e-09 4.11055873e-09 1.16372172e-10] [ 3.86037742e-09 -4.11055873e-09 1.16372172e-10] [-2.32107083e-09 -3.39713521e-10 -1.42606716e-09] [-2.32107083e-09 3.39713521e-10 -1.42606716e-09] [-2.32107083e-09 -3.39713521e-10 -1.42606716e-09] [-2.32107083e-09 3.39713521e-10 -1.42606716e-09] [ 2.63871311e-10 1.54894747e-09 1.53785196e-09] [ 2.63871311e-10 -1.54894747e-09 1.53785196e-09] [ 2.63871311e-10 1.54894747e-09 1.53785196e-09] [ 2.63871311e-10 -1.54894747e-09 1.53785196e-09] [ 3.25357151e-09 -2.69820477e-09 -1.31096028e-09] [ 3.25357151e-09 2.69820477e-09 -1.31096028e-09] [ 3.25357151e-09 -2.69820477e-09 -1.31096028e-09] [ 3.25357151e-09 2.69820477e-09 -1.31096028e-09] [-4.99957189e-10 -4.77606454e-10 -1.09039644e-09] [-4.99957189e-10 4.77606454e-10 -1.09039644e-09] [-4.99957189e-10 -4.77606454e-10 -1.09039644e-09] [-4.99957189e-10 4.77606454e-10 -1.09039644e-09] [ 1.38198922e-10 1.61420294e-10 1.69265316e-09] [ 1.38198922e-10 -1.61420294e-10 1.69265316e-09] [ 1.38198922e-10 1.61420294e-10 1.69265316e-09] [ 1.38198922e-10 -1.61420294e-10 1.69265316e-09]] stress = [ 1.50709145e-11 2.45490061e-11 -3.41067562e-11 -8.32804218e-32 8.98818606e-12 2.27461038e-31] energy per atom = -7.611803348168217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0