element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 22:56:31 -156.112017 3.1989 BFGS: 1 22:56:31 -157.150419 1.2344 BFGS: 2 22:56:31 -157.325097 1.2525 BFGS: 3 22:56:31 -157.621340 1.2120 BFGS: 4 22:56:31 -157.840916 1.0886 BFGS: 5 22:56:32 -158.001554 0.9559 BFGS: 6 22:56:32 -158.116564 0.8095 BFGS: 7 22:56:32 -158.203229 0.6756 BFGS: 8 22:56:32 -158.274844 0.5495 BFGS: 9 22:56:32 -158.339129 0.5306 BFGS: 10 22:56:32 -158.399940 0.5553 BFGS: 11 22:56:32 -158.457292 0.5105 BFGS: 12 22:56:32 -158.507720 0.3709 BFGS: 13 22:56:32 -158.542297 0.3178 BFGS: 14 22:56:32 -158.562129 0.2717 BFGS: 15 22:56:32 -158.584057 0.2206 BFGS: 16 22:56:32 -158.599017 0.2563 BFGS: 17 22:56:32 -158.614661 0.2336 BFGS: 18 22:56:32 -158.625021 0.1882 BFGS: 19 22:56:32 -158.633899 0.1822 BFGS: 20 22:56:32 -158.642405 0.1908 BFGS: 21 22:56:32 -158.650710 0.2051 BFGS: 22 22:56:32 -158.658531 0.2174 BFGS: 23 22:56:32 -158.667942 0.2281 BFGS: 24 22:56:32 -158.681413 0.2402 BFGS: 25 22:56:32 -158.694311 0.2511 BFGS: 26 22:56:32 -158.706703 0.2326 BFGS: 27 22:56:32 -158.717919 0.2290 BFGS: 28 22:56:32 -158.727586 0.2251 BFGS: 29 22:56:32 -158.735886 0.2214 BFGS: 30 22:56:32 -158.743428 0.2177 BFGS: 31 22:56:32 -158.750884 0.2139 BFGS: 32 22:56:32 -158.758580 0.2170 BFGS: 33 22:56:32 -158.766568 0.2146 BFGS: 34 22:56:32 -158.774702 0.2024 BFGS: 35 22:56:32 -158.782714 0.1955 BFGS: 36 22:56:32 -158.790339 0.1888 BFGS: 37 22:56:32 -158.797431 0.1810 BFGS: 38 22:56:32 -158.804037 0.1721 BFGS: 39 22:56:32 -158.810377 0.1624 BFGS: 40 22:56:32 -158.816738 0.1522 BFGS: 41 22:56:32 -158.823336 0.1418 BFGS: 42 22:56:32 -158.830261 0.1640 BFGS: 43 22:56:32 -158.837497 0.1884 BFGS: 44 22:56:32 -158.844972 0.2085 BFGS: 45 22:56:32 -158.852590 0.2234 BFGS: 46 22:56:32 -158.860247 0.2333 BFGS: 47 22:56:32 -158.867838 0.2380 BFGS: 48 22:56:32 -158.875262 0.2378 BFGS: 49 22:56:32 -158.882424 0.2329 BFGS: 50 22:56:32 -158.889233 0.2235 BFGS: 51 22:56:32 -158.895603 0.2097 BFGS: 52 22:56:32 -158.901462 0.1919 BFGS: 53 22:56:32 -158.906749 0.1701 BFGS: 54 22:56:32 -158.911421 0.1642 BFGS: 55 22:56:32 -158.915468 0.1624 BFGS: 56 22:56:32 -158.918923 0.1599 BFGS: 57 22:56:32 -158.921899 0.1568 BFGS: 58 22:56:32 -158.924631 0.1530 BFGS: 59 22:56:32 -158.927508 0.1573 BFGS: 60 22:56:32 -158.930978 0.1625 BFGS: 61 22:56:32 -158.935354 0.1639 BFGS: 62 22:56:32 -158.940711 0.1885 BFGS: 63 22:56:32 -158.946928 0.2203 BFGS: 64 22:56:32 -158.953774 0.2444 BFGS: 65 22:56:32 -158.960992 0.2606 BFGS: 66 22:56:32 -158.968347 0.2693 BFGS: 67 22:56:32 -158.975652 0.2711 BFGS: 68 22:56:32 -158.982771 0.2672 BFGS: 69 22:56:32 -158.989615 0.2584 BFGS: 70 22:56:32 -158.996129 0.2456 BFGS: 71 22:56:32 -159.002284 0.2295 BFGS: 72 22:56:32 -159.008068 0.2109 BFGS: 73 22:56:32 -159.013480 0.1902 BFGS: 74 22:56:32 -159.018526 0.1679 BFGS: 75 22:56:32 -159.023220 0.1442 BFGS: 76 22:56:32 -159.027575 0.1227 BFGS: 77 22:56:32 -159.031611 0.1181 BFGS: 78 22:56:32 -159.035352 0.1149 BFGS: 79 22:56:32 -159.038824 0.1136 BFGS: 80 22:56:32 -159.042058 0.1118 BFGS: 81 22:56:32 -159.045094 0.1092 BFGS: 82 22:56:32 -159.047979 0.1107 BFGS: 83 22:56:32 -159.050775 0.1176 BFGS: 84 22:56:32 -159.053564 0.1219 BFGS: 85 22:56:32 -159.056477 0.1223 BFGS: 86 22:56:32 -159.059758 0.1150 BFGS: 87 22:56:32 -159.062416 0.0995 BFGS: 88 22:56:32 -159.065086 0.0757 BFGS: 89 22:56:32 -159.066782 0.0737 BFGS: 90 22:56:32 -159.067759 0.0641 BFGS: 91 22:56:32 -159.068927 0.0519 BFGS: 92 22:56:32 -159.070765 0.0677 BFGS: 93 22:56:32 -159.072645 0.0668 BFGS: 94 22:56:32 -159.074009 0.0522 BFGS: 95 22:56:32 -159.075108 0.0429 BFGS: 96 22:56:32 -159.075694 0.0388 BFGS: 97 22:56:32 -159.076582 0.0332 BFGS: 98 22:56:32 -159.077355 0.0461 BFGS: 99 22:56:32 -159.077904 0.0440 BFGS: 100 22:56:32 -159.078253 0.0310 BFGS: 101 22:56:32 -159.078554 0.0291 BFGS: 102 22:56:32 -159.078817 0.0268 BFGS: 103 22:56:32 -159.078996 0.0252 BFGS: 104 22:56:32 -159.079092 0.0242 BFGS: 105 22:56:32 -159.079163 0.0230 BFGS: 106 22:56:32 -159.079242 0.0211 BFGS: 107 22:56:32 -159.079331 0.0195 BFGS: 108 22:56:32 -159.079440 0.0211 BFGS: 109 22:56:32 -159.079601 0.0231 BFGS: 110 22:56:32 -159.079898 0.0244 BFGS: 111 22:56:32 -159.080498 0.0339 BFGS: 112 22:56:32 -159.081474 0.0432 BFGS: 113 22:56:32 -159.082608 0.0491 BFGS: 114 22:56:32 -159.083890 0.0522 BFGS: 115 22:56:32 -159.085263 0.0529 BFGS: 116 22:56:32 -159.086631 0.0512 BFGS: 117 22:56:32 -159.087879 0.0473 BFGS: 118 22:56:32 -159.088965 0.0415 BFGS: 119 22:56:32 -159.089845 0.0335 BFGS: 120 22:56:32 -159.090472 0.0232 BFGS: 121 22:56:32 -159.090774 0.0107 BFGS: 122 22:56:32 -159.090799 0.0060 BFGS: 123 22:56:32 -159.090814 0.0009 BFGS: 124 22:56:32 -159.090815 0.0006 BFGS: 125 22:56:32 -159.090815 0.0003 BFGS: 126 22:56:32 -159.090815 0.0001 BFGS: 127 22:56:32 -159.090815 0.0001 BFGS: 128 22:56:32 -159.090815 0.0000 BFGS: 129 22:56:32 -159.090815 0.0000 BFGS: 130 22:56:32 -159.090815 0.0000 BFGS: 131 22:56:32 -159.090815 0.0000 BFGS: 132 22:56:32 -159.090815 0.0000 BFGS: 133 22:56:32 -159.090815 0.0000 BFGS: 134 22:56:32 -159.090815 0.0000 BFGS: 135 22:56:32 -159.090815 0.0000 Minimization converged after 135 steps. Maximum force component: 6.879187192110337e-09 eV/Angstrom Maximum stress component: 1.5907101815316141e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.1720621 0.9585621 0.4988754 ] [0.8279379 0.9585621 0.5011246 ] [0.6720621 0.4585621 0.4988754 ] [0.3279379 0.4585621 0.5011246 ] [0.3538793 0.19139648 0.25 ] [0.6461207 0.19139648 0.75 ] [0.8538793 0.69139648 0.25 ] [0.1461207 0.69139648 0.75 ] [0.1720621 0.9585621 0.0011246 ] [0.8279379 0.9585621 0.9988754 ] [0.6720621 0.4585621 0.0011246 ] [0.3279379 0.4585621 0.9988754 ] [0.49564207 0.88897119 0.75 ] [0.50435793 0.88897119 0.25 ] [0.99564207 0.38897119 0.75 ] [0.00435793 0.38897119 0.25 ] [0.28942419 0.00449866 0.25 ] [0.71057581 0.00449866 0.75 ] [0.78942419 0.50449866 0.25 ] [0.21057581 0.50449866 0.75 ] [0.7701726 0.87411948 0.25 ] [0.2298274 0.87411948 0.75 ] [0.2701726 0.37411948 0.25 ] [0.7298274 0.37411948 0.75 ]] cellpar = Cell([[6.158179411495854, -1.762560620218839e-18, -0.5193975583550896], [-1.950641802128947e-18, 8.487750560302652, 9.016776819901056e-18], [0.4784276018622639, 6.002067477889386e-18, 5.672423590774348]]) forces = [[ 3.18719274e-09 -4.36058509e-09 3.37808945e-09] [-3.18719274e-09 -4.36058509e-09 -3.37808945e-09] [ 3.18719274e-09 -4.36058509e-09 3.37808945e-09] [-3.18719274e-09 -4.36058509e-09 -3.37808945e-09] [ 2.44555961e-09 -2.81319963e-09 -2.66012331e-09] [-2.44555961e-09 -2.81319963e-09 2.66012331e-09] [ 2.44555961e-09 -2.81319963e-09 -2.66012331e-09] [-2.44555961e-09 -2.81319963e-09 2.66012331e-09] [-6.65364153e-11 6.87918719e-09 -1.38010648e-09] [ 6.65364153e-11 6.87918719e-09 1.38010648e-09] [-6.65364153e-11 6.87918719e-09 -1.38010648e-09] [ 6.65364153e-11 6.87918719e-09 1.38010648e-09] [ 2.54987423e-09 2.41019441e-09 -2.25350278e-10] [-2.54987423e-09 2.41019441e-09 2.25350278e-10] [ 2.54987423e-09 2.41019441e-09 -2.25350278e-10] [-2.54987423e-09 2.41019441e-09 2.25350278e-10] [-4.34641162e-09 2.73286135e-09 -1.41274891e-09] [ 4.34641162e-09 2.73286135e-09 1.41274891e-09] [-4.34641162e-09 2.73286135e-09 -1.41274891e-09] [ 4.34641162e-09 2.73286135e-09 1.41274891e-09] [ 3.41610928e-09 -4.84845905e-09 -4.09911325e-09] [-3.41610928e-09 -4.84845905e-09 4.09911325e-09] [ 3.41610928e-09 -4.84845905e-09 -4.09911325e-09] [-3.41610928e-09 -4.84845905e-09 4.09911325e-09]] stress = [-6.85100325e-11 1.59071018e-10 -8.45900259e-11 -1.25797115e-26 8.88046236e-11 1.31462160e-26] energy per atom = -6.628783974273554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_5_4c_2c, while relaxed is A2B_oC24_40_2bc_2b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.