element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] 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', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 14:59:18 -409.572235 1.917228 BFGS: 1 14:59:20 -410.119478 0.852295 BFGS: 2 14:59:20 -410.308584 0.622306 BFGS: 3 14:59:20 -410.385764 0.476474 BFGS: 4 14:59:21 -410.422869 0.276369 BFGS: 5 14:59:21 -410.433401 0.240269 BFGS: 6 14:59:21 -410.443368 0.152855 BFGS: 7 14:59:21 -410.452642 0.133397 BFGS: 8 14:59:21 -410.463699 0.169621 BFGS: 9 14:59:21 -410.474677 0.168650 BFGS: 10 14:59:21 -410.484624 0.143929 BFGS: 11 14:59:21 -410.491936 0.107878 BFGS: 12 14:59:21 -410.496988 0.092896 BFGS: 13 14:59:22 -410.500756 0.092962 BFGS: 14 14:59:22 -410.504014 0.080728 BFGS: 15 14:59:22 -410.507276 0.099075 BFGS: 16 14:59:23 -410.511241 0.111231 BFGS: 17 14:59:23 -410.516835 0.133278 BFGS: 18 14:59:23 -410.524849 0.153318 BFGS: 19 14:59:23 -410.534379 0.143494 BFGS: 20 14:59:23 -410.542341 0.103381 BFGS: 21 14:59:24 -410.547208 0.078244 BFGS: 22 14:59:24 -410.550423 0.074199 BFGS: 23 14:59:25 -410.553186 0.072607 BFGS: 24 14:59:26 -410.556173 0.075406 BFGS: 25 14:59:26 -410.559795 0.082121 BFGS: 26 14:59:26 -410.565059 0.112632 BFGS: 27 14:59:27 -410.572638 0.144528 BFGS: 28 14:59:27 -410.581555 0.134679 BFGS: 29 14:59:27 -410.589200 0.103438 BFGS: 30 14:59:28 -410.593409 0.080295 BFGS: 31 14:59:28 -410.596014 0.068745 BFGS: 32 14:59:29 -410.598509 0.063446 BFGS: 33 14:59:30 -410.600803 0.060982 BFGS: 34 14:59:30 -410.602365 0.055761 BFGS: 35 14:59:31 -410.603341 0.070667 BFGS: 36 14:59:32 -410.604139 0.077027 BFGS: 37 14:59:32 -410.605001 0.057609 BFGS: 38 14:59:32 -410.605963 0.051927 BFGS: 39 14:59:33 -410.606863 0.050606 BFGS: 40 14:59:33 -410.607918 0.048508 BFGS: 41 14:59:34 -410.609150 0.053183 BFGS: 42 14:59:34 -410.610464 0.042424 BFGS: 43 14:59:34 -410.611714 0.042235 BFGS: 44 14:59:34 -410.612928 0.042585 BFGS: 45 14:59:34 -410.614152 0.057756 BFGS: 46 14:59:34 -410.615262 0.061615 BFGS: 47 14:59:35 -410.616099 0.041065 BFGS: 48 14:59:35 -410.616690 0.030077 BFGS: 49 14:59:35 -410.617159 0.028065 BFGS: 50 14:59:36 -410.617566 0.029163 BFGS: 51 14:59:36 -410.617918 0.029636 BFGS: 52 14:59:37 -410.618206 0.021338 BFGS: 53 14:59:37 -410.618413 0.016513 BFGS: 54 14:59:37 -410.618537 0.014462 BFGS: 55 14:59:37 -410.618614 0.015107 BFGS: 56 14:59:37 -410.618682 0.014006 BFGS: 57 14:59:37 -410.618753 0.013172 BFGS: 58 14:59:38 -410.618806 0.012222 BFGS: 59 14:59:39 -410.618834 0.011383 BFGS: 60 14:59:39 -410.618854 0.010926 BFGS: 61 14:59:40 -410.618887 0.010169 BFGS: 62 14:59:40 -410.618950 0.013723 BFGS: 63 14:59:40 -410.619053 0.016857 BFGS: 64 14:59:41 -410.619176 0.014177 BFGS: 65 14:59:41 -410.619274 0.014484 BFGS: 66 14:59:42 -410.619343 0.012379 BFGS: 67 14:59:42 -410.619399 0.009521 BFGS: 68 14:59:42 -410.619446 0.008620 BFGS: 69 14:59:42 -410.619472 0.005112 BFGS: 70 14:59:42 -410.619482 0.003395 BFGS: 71 14:59:42 -410.619487 0.002789 BFGS: 72 14:59:43 -410.619491 0.002654 BFGS: 73 14:59:43 -410.619495 0.002279 BFGS: 74 14:59:43 -410.619497 0.002499 BFGS: 75 14:59:44 -410.619500 0.002351 BFGS: 76 14:59:44 -410.619503 0.002330 BFGS: 77 14:59:44 -410.619506 0.002298 BFGS: 78 14:59:44 -410.619507 0.001993 BFGS: 79 14:59:45 -410.619508 0.002072 BFGS: 80 14:59:45 -410.619509 0.002066 BFGS: 81 14:59:46 -410.619509 0.002020 BFGS: 82 14:59:46 -410.619510 0.001952 BFGS: 83 14:59:47 -410.619511 0.001851 BFGS: 84 14:59:47 -410.619512 0.001716 BFGS: 85 14:59:47 -410.619513 0.001566 BFGS: 86 14:59:48 -410.619514 0.001438 BFGS: 87 14:59:48 -410.619515 0.001383 BFGS: 88 14:59:48 -410.619516 0.001451 BFGS: 89 14:59:49 -410.619517 0.001688 BFGS: 90 14:59:49 -410.619519 0.001666 BFGS: 91 14:59:50 -410.619519 0.000994 BFGS: 92 14:59:50 -410.619520 0.000522 BFGS: 93 14:59:51 -410.619520 0.000514 BFGS: 94 14:59:51 -410.619520 0.000504 BFGS: 95 14:59:51 -410.619520 0.000491 BFGS: 96 14:59:51 -410.619520 0.000462 BFGS: 97 14:59:51 -410.619520 0.000565 BFGS: 98 14:59:52 -410.619520 0.000703 BFGS: 99 14:59:52 -410.619520 0.000612 BFGS: 100 14:59:52 -410.619520 0.000342 BFGS: 101 14:59:52 -410.619520 0.000110 BFGS: 102 14:59:53 -410.619520 0.000047 BFGS: 103 14:59:53 -410.619520 0.000023 BFGS: 104 14:59:53 -410.619520 0.000009 BFGS: 105 14:59:53 -410.619520 0.000009 BFGS: 106 14:59:54 -410.619520 0.000010 BFGS: 107 14:59:54 -410.619520 0.000010 BFGS: 108 14:59:54 -410.619520 0.000010 BFGS: 109 14:59:55 -410.619520 0.000009 BFGS: 110 14:59:55 -410.619520 0.000011 BFGS: 111 14:59:55 -410.619520 0.000015 BFGS: 112 14:59:56 -410.619520 0.000016 BFGS: 113 14:59:56 -410.619520 0.000011 BFGS: 114 14:59:56 -410.619520 0.000003 BFGS: 115 14:59:57 -410.619520 0.000000 BFGS: 116 14:59:57 -410.619520 0.000000 BFGS: 117 14:59:57 -410.619520 0.000000 BFGS: 118 14:59:58 -410.619520 0.000000 Minimization converged after 118 steps. Maximum force component: 7.427197967757598e-09 eV/Angstrom Maximum stress component: 2.007031968399389e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.78719303e-16 0.00000000e+00 5.00000000e-01] [3.89341509e-16 2.94339114e-01 2.50000000e-01] [1.00000000e+00 7.05660886e-01 7.50000000e-01] [6.97110093e-02 2.74982523e-01 9.66005140e-01] [9.30288991e-01 2.74982523e-01 5.33994860e-01] [9.30288991e-01 7.25017477e-01 3.39948596e-02] [6.97110093e-02 7.25017477e-01 4.66005140e-01] [7.31862213e-01 2.11775853e-01 9.69924372e-01] [2.68137787e-01 2.11775853e-01 5.30075628e-01] [2.68137787e-01 7.88224147e-01 3.00756280e-02] [7.31862213e-01 7.88224147e-01 4.69924372e-01] [5.88640456e-02 2.25640608e-01 1.12774699e-01] [9.41135954e-01 2.25640608e-01 3.87225301e-01] [9.41135954e-01 7.74359392e-01 8.87225301e-01] [5.88640456e-02 7.74359392e-01 6.12774699e-01] [6.80232538e-01 5.00551363e-01 9.72860226e-01] [3.19767462e-01 5.00551363e-01 5.27139774e-01] [3.19767462e-01 4.99448637e-01 2.71397737e-02] [6.80232538e-01 4.99448637e-01 4.72860226e-01] [6.33729402e-01 6.82157365e-01 7.78083692e-02] [3.66270598e-01 6.82157365e-01 4.22191631e-01] [3.66270598e-01 3.17842635e-01 9.22191631e-01] [6.33729402e-01 3.17842635e-01 5.77808369e-01] [9.41738751e-01 4.96218826e-01 1.32437430e-01] [5.82612485e-02 4.96218826e-01 3.67562570e-01] [5.82612485e-02 5.03781174e-01 8.67562570e-01] [9.41738751e-01 5.03781174e-01 6.32437430e-01] [6.90970655e-01 4.09477399e-01 2.66680928e-01] [3.09029345e-01 4.09477399e-01 2.33319072e-01] [3.09029345e-01 5.90522601e-01 7.33319072e-01] [6.90970655e-01 5.90522601e-01 7.66680928e-01] [4.47425989e-01 6.28395849e-01 1.71265466e-01] [5.52574011e-01 6.28395849e-01 3.28734534e-01] [5.52574011e-01 3.71604151e-01 8.28734534e-01] [4.47425989e-01 3.71604151e-01 6.71265466e-01] [5.00000000e-01 5.16865484e-01 2.50000000e-01] [5.00000000e-01 4.83134516e-01 7.50000000e-01] [9.68307597e-01 1.75994291e-01 1.39422976e-02] [3.16924029e-02 1.75994291e-01 4.86057702e-01] [3.16924029e-02 8.24005709e-01 9.86057702e-01] [9.68307597e-01 8.24005709e-01 5.13942298e-01] [7.98716606e-01 6.02848761e-01 5.51737027e-02] [2.01283394e-01 6.02848761e-01 4.44826297e-01] [2.01283394e-01 3.97151239e-01 9.44826297e-01] [7.98716606e-01 3.97151239e-01 5.55173703e-01] [9.20944779e-01 3.53678835e-01 3.17367142e-01] [7.90552206e-02 3.53678835e-01 1.82632858e-01] [7.90552206e-02 6.46321165e-01 6.82632858e-01] [9.20944779e-01 6.46321165e-01 8.17367142e-01] [4.19842033e-01 6.53163343e-01 7.72830162e-02] [5.80157967e-01 6.53163343e-01 4.22716984e-01] [5.80157967e-01 3.46836657e-01 9.22716984e-01] [4.19842033e-01 3.46836657e-01 5.77283016e-01]] cellpar = Cell([[7.413659464627702, 3.8618221551446343e-19, 0.01344245898136667], [4.569563393194023e-19, 8.823856577712624, 9.130862558027828e-19], [-7.718386437866286, 1.2358300402595733e-18, 15.846179160282933]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.45602579e-29 1.43976342e-09 1.48985671e-28] [-7.45602579e-29 -1.43976342e-09 -1.48985671e-28] [ 4.29502466e-09 8.65687938e-10 -1.42030788e-09] [-4.29502466e-09 8.65687938e-10 1.42030788e-09] [-4.29502466e-09 -8.65687938e-10 1.42030788e-09] [ 4.29502466e-09 -8.65687938e-10 -1.42030788e-09] [-4.93428974e-09 -5.34673503e-09 -1.52506977e-09] [ 4.93428974e-09 -5.34673503e-09 1.52506977e-09] [ 4.93428974e-09 5.34673503e-09 1.52506977e-09] [-4.93428974e-09 5.34673503e-09 -1.52506977e-09] [ 4.36651758e-10 2.15137725e-09 3.74033623e-09] [-4.36651758e-10 2.15137725e-09 -3.74033623e-09] [-4.36651758e-10 -2.15137725e-09 -3.74033623e-09] [ 4.36651758e-10 -2.15137725e-09 3.74033623e-09] [ 2.67989649e-10 3.21303791e-09 1.13135890e-09] [-2.67989649e-10 3.21303791e-09 -1.13135890e-09] [-2.67989649e-10 -3.21303791e-09 -1.13135890e-09] [ 2.67989649e-10 -3.21303791e-09 1.13135890e-09] [ 1.04499405e-09 5.10224674e-09 -3.40961132e-09] [-1.04499405e-09 5.10224674e-09 3.40961132e-09] [-1.04499405e-09 -5.10224674e-09 3.40961132e-09] [ 1.04499405e-09 -5.10224674e-09 -3.40961132e-09] [ 5.42258744e-09 -2.17647971e-09 -1.46132372e-09] [-5.42258744e-09 -2.17647971e-09 1.46132372e-09] [-5.42258744e-09 2.17647971e-09 1.46132372e-09] [ 5.42258744e-09 2.17647971e-09 -1.46132372e-09] [ 1.59050113e-09 2.81883158e-10 4.55456560e-09] [-1.59050113e-09 2.81883158e-10 -4.55456560e-09] [-1.59050113e-09 -2.81883158e-10 -4.55456560e-09] [ 1.59050113e-09 -2.81883158e-10 4.55456560e-09] [-1.95603308e-09 3.16236656e-09 1.11718293e-09] [ 1.95603308e-09 3.16236656e-09 -1.11718293e-09] [ 1.95603308e-09 -3.16236656e-09 -1.11718293e-09] [-1.95603308e-09 -3.16236656e-09 1.11718293e-09] [-2.05399885e-28 -3.96628511e-09 -4.10428296e-28] [ 2.07227493e-28 3.96628511e-09 4.10431610e-28] [-1.79899256e-10 7.42719797e-09 2.09307598e-09] [ 1.79899256e-10 7.42719797e-09 -2.09307598e-09] [ 1.79899256e-10 -7.42719797e-09 -2.09307598e-09] [-1.79899256e-10 -7.42719797e-09 2.09307598e-09] [-1.37940537e-09 -3.32527540e-09 7.39941659e-09] [ 1.37940537e-09 -3.32527540e-09 -7.39941659e-09] [ 1.37940537e-09 3.32527540e-09 -7.39941659e-09] [-1.37940537e-09 3.32527540e-09 7.39941659e-09] [ 6.29614782e-09 -1.03396144e-09 -2.14182913e-09] [-6.29614782e-09 -1.03396144e-09 2.14182913e-09] [-6.29614782e-09 1.03396144e-09 2.14182913e-09] [ 6.29614782e-09 1.03396144e-09 -2.14182913e-09] [ 2.35149360e-09 -3.83010658e-09 -6.73862941e-11] [-2.35149360e-09 -3.83010658e-09 6.73862941e-11] [-2.35149360e-09 3.83010658e-09 6.73862941e-11] [ 2.35149360e-09 3.83010658e-09 -6.73862941e-11]] stress = [-2.00703197e-11 2.61494576e-12 -4.59765204e-12 -1.13228203e-30 1.97075553e-11 1.81474075e-30] energy per atom = -7.604065194436645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0