element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 16:04:48 -74.524402 0.334673 BFGS: 1 16:04:48 -74.556963 0.287620 BFGS: 2 16:04:48 -74.640207 0.189516 BFGS: 3 16:04:49 -74.646660 0.187592 BFGS: 4 16:04:49 -74.676695 0.173159 BFGS: 5 16:04:49 -74.680048 0.172452 BFGS: 6 16:04:49 -74.690617 0.170868 BFGS: 7 16:04:49 -74.704550 0.168590 BFGS: 8 16:04:49 -74.722674 0.166143 BFGS: 9 16:04:49 -74.741387 0.169065 BFGS: 10 16:04:49 -74.760312 0.161944 BFGS: 11 16:04:49 -74.778849 0.164486 BFGS: 12 16:04:49 -74.796602 0.167866 BFGS: 13 16:04:49 -74.813413 0.166973 BFGS: 14 16:04:49 -74.829281 0.162076 BFGS: 15 16:04:49 -74.844268 0.156052 BFGS: 16 16:04:49 -74.858404 0.154981 BFGS: 17 16:04:49 -74.871823 0.153731 BFGS: 18 16:04:49 -74.884532 0.152167 BFGS: 19 16:04:49 -74.896516 0.150124 BFGS: 20 16:04:49 -74.907749 0.147387 BFGS: 21 16:04:49 -74.918198 0.143663 BFGS: 22 16:04:49 -74.927864 0.138506 BFGS: 23 16:04:49 -74.936901 0.131093 BFGS: 24 16:04:49 -74.945106 0.121573 BFGS: 25 16:04:49 -74.952774 0.125627 BFGS: 26 16:04:49 -74.961731 0.110319 BFGS: 27 16:04:49 -74.967717 0.091596 BFGS: 28 16:04:49 -74.972694 0.081595 BFGS: 29 16:04:49 -74.976688 0.070751 BFGS: 30 16:04:49 -74.979249 0.061519 BFGS: 31 16:04:49 -74.980514 0.056234 BFGS: 32 16:04:49 -74.981231 0.053794 BFGS: 33 16:04:49 -74.981825 0.052512 BFGS: 34 16:04:50 -74.982328 0.051981 BFGS: 35 16:04:50 -74.982809 0.051658 BFGS: 36 16:04:50 -74.983422 0.050936 BFGS: 37 16:04:50 -74.984382 0.048983 BFGS: 38 16:04:50 -74.985815 0.048484 BFGS: 39 16:04:51 -74.987551 0.049638 BFGS: 40 16:04:51 -74.989230 0.042578 BFGS: 41 16:04:51 -74.990923 0.047729 BFGS: 42 16:04:52 -74.992051 0.049702 BFGS: 43 16:04:52 -74.992881 0.047215 BFGS: 44 16:04:53 -74.993677 0.046074 BFGS: 45 16:04:53 -74.994826 0.045727 BFGS: 46 16:04:54 -74.996712 0.047407 BFGS: 47 16:04:54 -74.998947 0.043380 BFGS: 48 16:04:54 -75.000340 0.031262 BFGS: 49 16:04:54 -75.000995 0.012706 BFGS: 50 16:04:54 -75.001057 0.007423 BFGS: 51 16:04:55 -75.001088 0.006837 BFGS: 52 16:04:55 -75.001113 0.005955 BFGS: 53 16:04:55 -75.001135 0.003750 BFGS: 54 16:04:55 -75.001142 0.002684 BFGS: 55 16:04:56 -75.001146 0.002711 BFGS: 56 16:04:56 -75.001151 0.002688 BFGS: 57 16:04:57 -75.001158 0.002904 BFGS: 58 16:04:57 -75.001164 0.002997 BFGS: 59 16:04:58 -75.001168 0.002961 BFGS: 60 16:04:58 -75.001171 0.002886 BFGS: 61 16:04:59 -75.001175 0.002814 BFGS: 62 16:04:59 -75.001182 0.003064 BFGS: 63 16:04:59 -75.001189 0.003540 BFGS: 64 16:05:00 -75.001195 0.003287 BFGS: 65 16:05:00 -75.001200 0.003381 BFGS: 66 16:05:00 -75.001204 0.003553 BFGS: 67 16:05:01 -75.001207 0.003596 BFGS: 68 16:05:01 -75.001209 0.003537 BFGS: 69 16:05:02 -75.001211 0.003412 BFGS: 70 16:05:02 -75.001216 0.003162 BFGS: 71 16:05:02 -75.001226 0.003492 BFGS: 72 16:05:02 -75.001243 0.004140 BFGS: 73 16:05:02 -75.001265 0.004237 BFGS: 74 16:05:03 -75.001281 0.003718 BFGS: 75 16:05:03 -75.001289 0.002860 BFGS: 76 16:05:03 -75.001294 0.002657 BFGS: 77 16:05:03 -75.001298 0.002137 BFGS: 78 16:05:03 -75.001301 0.001747 BFGS: 79 16:05:03 -75.001303 0.001837 BFGS: 80 16:05:04 -75.001305 0.001655 BFGS: 81 16:05:04 -75.001306 0.001602 BFGS: 82 16:05:04 -75.001308 0.001693 BFGS: 83 16:05:04 -75.001310 0.001686 BFGS: 84 16:05:04 -75.001313 0.001974 BFGS: 85 16:05:04 -75.001317 0.002001 BFGS: 86 16:05:05 -75.001321 0.001395 BFGS: 87 16:05:05 -75.001324 0.001578 BFGS: 88 16:05:05 -75.001325 0.001354 BFGS: 89 16:05:05 -75.001326 0.001031 BFGS: 90 16:05:06 -75.001327 0.001104 BFGS: 91 16:05:06 -75.001328 0.001098 BFGS: 92 16:05:07 -75.001329 0.001337 BFGS: 93 16:05:07 -75.001330 0.001828 BFGS: 94 16:05:08 -75.001334 0.002042 BFGS: 95 16:05:08 -75.001338 0.001704 BFGS: 96 16:05:08 -75.001342 0.000857 BFGS: 97 16:05:08 -75.001343 0.000484 BFGS: 98 16:05:08 -75.001343 0.000412 BFGS: 99 16:05:09 -75.001343 0.000401 BFGS: 100 16:05:09 -75.001343 0.000395 BFGS: 101 16:05:09 -75.001343 0.000398 BFGS: 102 16:05:09 -75.001343 0.000407 BFGS: 103 16:05:09 -75.001343 0.000419 BFGS: 104 16:05:09 -75.001343 0.000428 BFGS: 105 16:05:09 -75.001343 0.000425 BFGS: 106 16:05:10 -75.001344 0.000409 BFGS: 107 16:05:10 -75.001344 0.000395 BFGS: 108 16:05:10 -75.001344 0.000381 BFGS: 109 16:05:10 -75.001344 0.000360 BFGS: 110 16:05:11 -75.001344 0.000352 BFGS: 111 16:05:11 -75.001344 0.000580 BFGS: 112 16:05:11 -75.001345 0.000926 BFGS: 113 16:05:11 -75.001348 0.001381 BFGS: 114 16:05:11 -75.001352 0.001775 BFGS: 115 16:05:12 -75.001358 0.001661 BFGS: 116 16:05:12 -75.001362 0.000871 BFGS: 117 16:05:12 -75.001364 0.000177 BFGS: 118 16:05:12 -75.001364 0.000008 BFGS: 119 16:05:12 -75.001364 0.000003 BFGS: 120 16:05:13 -75.001364 0.000000 BFGS: 121 16:05:13 -75.001364 0.000000 BFGS: 122 16:05:13 -75.001364 0.000000 BFGS: 123 16:05:13 -75.001364 0.000000 Minimization converged after 123 steps. Maximum force component: 3.4321056945887597e-09 eV/Angstrom Maximum stress component: 5.757614341961503e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.37415574e-01 3.59023360e-01 0.00000000e+00] [6.62584426e-01 6.40976640e-01 0.00000000e+00] [1.62584426e-01 8.59023360e-01 1.60766990e-35] [8.37415574e-01 1.40976640e-01 3.67826015e-35] [1.40976640e-01 1.62584426e-01 5.00000000e-01] [8.59023360e-01 8.37415574e-01 5.00000000e-01] [3.59023360e-01 6.62584426e-01 5.00000000e-01] [6.40976640e-01 3.37415574e-01 5.00000000e-01] [6.95057594e-01 8.04942406e-01 2.50000000e-01] [3.04942406e-01 1.95057594e-01 2.50000000e-01] [8.04942406e-01 3.04942406e-01 7.50000000e-01] [1.95057594e-01 6.95057594e-01 7.50000000e-01] [3.04942406e-01 1.95057594e-01 7.50000000e-01] [6.95057594e-01 8.04942406e-01 7.50000000e-01] [1.95057594e-01 6.95057594e-01 2.50000000e-01] [8.04942406e-01 3.04942406e-01 2.50000000e-01] [9.61323832e-01 8.22958111e-01 2.07565674e-01] [3.86761684e-02 1.77041889e-01 2.07565674e-01] [5.38676168e-01 3.22958111e-01 7.92434326e-01] [4.61323832e-01 6.77041889e-01 7.92434326e-01] [3.86761684e-02 1.77041889e-01 7.92434326e-01] [9.61323832e-01 8.22958111e-01 7.92434326e-01] [4.61323832e-01 6.77041889e-01 2.07565674e-01] [5.38676168e-01 3.22958111e-01 2.07565674e-01] [6.77041889e-01 5.38676168e-01 2.92434326e-01] [3.22958111e-01 4.61323832e-01 2.92434326e-01] [8.22958111e-01 3.86761684e-02 7.07565674e-01] [1.77041889e-01 9.61323832e-01 7.07565674e-01] [3.22958111e-01 4.61323832e-01 7.07565674e-01] [6.77041889e-01 5.38676168e-01 7.07565674e-01] [1.77041889e-01 9.61323832e-01 2.92434326e-01] [8.22958111e-01 3.86761684e-02 2.92434326e-01] [8.33160776e-01 8.75336467e-01 3.12902808e-01] [1.66839224e-01 1.24663533e-01 3.12902808e-01] [6.66839224e-01 3.75336467e-01 6.87097192e-01] [3.33160776e-01 6.24663533e-01 6.87097192e-01] [1.66839224e-01 1.24663533e-01 6.87097192e-01] [8.33160776e-01 8.75336467e-01 6.87097192e-01] [3.33160776e-01 6.24663533e-01 3.12902808e-01] [6.66839224e-01 3.75336467e-01 3.12902808e-01] [6.24663533e-01 6.66839224e-01 1.87097192e-01] [3.75336467e-01 3.33160776e-01 1.87097192e-01] [8.75336467e-01 1.66839224e-01 8.12902808e-01] [1.24663533e-01 8.33160776e-01 8.12902808e-01] [3.75336467e-01 3.33160776e-01 8.12902808e-01] [6.24663533e-01 6.66839224e-01 8.12902808e-01] [1.24663533e-01 8.33160776e-01 1.87097192e-01] [8.75336467e-01 1.66839224e-01 1.87097192e-01]] cellpar = Cell([[9.724362520709663, -3.6910984333094695e-36, 0.0], [4.1962591761609974e-37, 9.724362519790176, 0.0], [0.0, 0.0, 8.20180901521023]]) forces = [[-3.89839367e-11 -1.73384860e-09 0.00000000e+00] [ 3.89839367e-11 1.73384860e-09 0.00000000e+00] [ 3.89839367e-11 -1.73384860e-09 0.00000000e+00] [-3.89839367e-11 1.73384860e-09 0.00000000e+00] [ 1.84815999e-09 -1.89981948e-10 0.00000000e+00] [-1.84815999e-09 1.89981948e-10 0.00000000e+00] [-1.84815999e-09 -1.89981948e-10 0.00000000e+00] [ 1.84815999e-09 1.89981948e-10 0.00000000e+00] [ 1.30744233e-09 -9.78314550e-10 -4.59856580e-10] [-1.30744233e-09 9.78314550e-10 -4.59856580e-10] [-1.30744233e-09 -9.78314550e-10 4.59856580e-10] [ 1.30744233e-09 9.78314550e-10 4.59856580e-10] [-1.30744233e-09 9.78314550e-10 4.59856580e-10] [ 1.30744233e-09 -9.78314550e-10 4.59856580e-10] [ 1.30744233e-09 9.78314550e-10 -4.59856580e-10] [-1.30744233e-09 -9.78314550e-10 -4.59856580e-10] [-6.00355586e-10 -2.81980677e-09 -3.60273502e-10] [ 6.00355586e-10 2.81980677e-09 -3.60273502e-10] [ 6.00355586e-10 -2.81980677e-09 3.60273502e-10] [-6.00355586e-10 2.81980677e-09 3.60273502e-10] [ 6.00355586e-10 2.81980677e-09 3.60273502e-10] [-6.00355586e-10 -2.81980677e-09 3.60273502e-10] [-6.00355586e-10 2.81980677e-09 -3.60273502e-10] [ 6.00355586e-10 -2.81980677e-09 -3.60273502e-10] [ 2.42419559e-09 5.87417785e-10 5.25780594e-10] [-2.42419559e-09 -5.87417785e-10 5.25780594e-10] [-2.42419559e-09 5.87417785e-10 -5.25780594e-10] [ 2.42419559e-09 -5.87417785e-10 -5.25780594e-10] [-2.42419559e-09 -5.87417785e-10 -5.25780594e-10] [ 2.42419559e-09 5.87417785e-10 -5.25780594e-10] [ 2.42419559e-09 -5.87417785e-10 5.25780594e-10] [-2.42419559e-09 5.87417785e-10 5.25780594e-10] [ 2.82673946e-09 2.62662517e-09 2.97206650e-10] [-2.82673946e-09 -2.62662517e-09 2.97206650e-10] [-2.82673946e-09 2.62662517e-09 -2.97206650e-10] [ 2.82673946e-09 -2.62662517e-09 -2.97206650e-10] [-2.82673946e-09 -2.62662517e-09 -2.97206650e-10] [ 2.82673946e-09 2.62662517e-09 -2.97206650e-10] [ 2.82673946e-09 -2.62662517e-09 2.97206650e-10] [-2.82673946e-09 2.62662517e-09 2.97206650e-10] [-2.65477532e-09 -3.43210569e-09 -4.33064965e-10] [ 2.65477532e-09 3.43210569e-09 -4.33064965e-10] [ 2.65477532e-09 -3.43210569e-09 4.33064965e-10] [-2.65477532e-09 3.43210569e-09 4.33064965e-10] [ 2.65477532e-09 3.43210569e-09 4.33064965e-10] [-2.65477532e-09 -3.43210569e-09 4.33064965e-10] [-2.65477532e-09 3.43210569e-09 -4.33064965e-10] [ 2.65477532e-09 -3.43210569e-09 -4.33064965e-10]] stress = [ 5.61640289e-11 1.16344286e-11 5.75761434e-11 0.00000000e+00 0.00000000e+00 -1.92154235e-48] energy per atom = -1.5625284093157452 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP48_55_gh3i_2i, while relaxed is A2B_tP48_135_ghi_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.