element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_eg2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5087', '1.4540524', '0.85698516', '74.4859', '0.27536485', '0.12223681', '0.73167461', '0.23958963', '0.29191239', '0.31075054', '0.16404079', '0.22813733', '0.65417887', '0.66369309', '0.8032498', '0.44202604', '0.62047485', '0.71491182', '0.17844536', '0.12187397', '0.51140197', '0.64803849', '0.75614518', '0.89464549', '0.1961221', '0.10156914', '0.32940499', '0.59902499', '0.60145421', '0.6894754'] 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', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0. 0.27536485 0. ] [0.87776319 0. 0.26832539] [0.76041037 0. 0.70808761] [0.68924946 0.16404079 0.77186267] [0.34582113 0.66369309 0.1967502 ] [0.55797396 0.62047485 0.28508818] [0.82155464 0.12187397 0.48859803] [0.35196151 0.75614518 0.10535451] [0.8038779 0.10156914 0.67059501] [0.40097501 0.60145421 0.3105246 ]] spacegroup = 12 cell = [[10.5087, 0, 0], [0, 15.2802, 0], [2.4088309405256, 0, 8.6776706056387]] ========================================= Step Time Energy fmax BFGS: 0 15:51:11 -480.517228 0.841032 BFGS: 1 15:51:11 -480.638680 0.591873 BFGS: 2 15:51:11 -480.727767 0.440232 BFGS: 3 15:51:11 -480.833453 0.324586 BFGS: 4 15:51:11 -480.852899 0.294362 BFGS: 5 15:51:11 -480.891011 0.254476 BFGS: 6 15:51:11 -480.918529 0.246615 BFGS: 7 15:51:11 -480.953027 0.224707 BFGS: 8 15:51:11 -480.979874 0.207977 BFGS: 9 15:51:12 -481.006039 0.202648 BFGS: 10 15:51:12 -481.031301 0.209783 BFGS: 11 15:51:12 -481.051682 0.213758 BFGS: 12 15:51:12 -481.068907 0.212226 BFGS: 13 15:51:12 -481.087713 0.205602 BFGS: 14 15:51:12 -481.109822 0.191452 BFGS: 15 15:51:12 -481.133072 0.196479 BFGS: 16 15:51:12 -481.154389 0.223718 BFGS: 17 15:51:12 -481.171586 0.193263 BFGS: 18 15:51:12 -481.181231 0.118418 BFGS: 19 15:51:12 -481.187405 0.079366 BFGS: 20 15:51:12 -481.191296 0.069497 BFGS: 21 15:51:12 -481.193711 0.064378 BFGS: 22 15:51:12 -481.195762 0.061168 BFGS: 23 15:51:13 -481.197358 0.059583 BFGS: 24 15:51:13 -481.198467 0.059287 BFGS: 25 15:51:13 -481.199076 0.059649 BFGS: 26 15:51:13 -481.199508 0.059810 BFGS: 27 15:51:13 -481.200142 0.059205 BFGS: 28 15:51:13 -481.201291 0.056606 BFGS: 29 15:51:13 -481.203080 0.054183 BFGS: 30 15:51:13 -481.205121 0.062693 BFGS: 31 15:51:13 -481.206863 0.053686 BFGS: 32 15:51:13 -481.208362 0.050493 BFGS: 33 15:51:13 -481.210057 0.053753 BFGS: 34 15:51:13 -481.212017 0.048165 BFGS: 35 15:51:13 -481.213512 0.031600 BFGS: 36 15:51:13 -481.214273 0.028396 BFGS: 37 15:51:13 -481.214754 0.031047 BFGS: 38 15:51:14 -481.215280 0.030268 BFGS: 39 15:51:14 -481.215859 0.029586 BFGS: 40 15:51:14 -481.216280 0.031340 BFGS: 41 15:51:14 -481.216549 0.031960 BFGS: 42 15:51:14 -481.216811 0.032090 BFGS: 43 15:51:14 -481.217151 0.032081 BFGS: 44 15:51:14 -481.217470 0.032102 BFGS: 45 15:51:14 -481.217670 0.032150 BFGS: 46 15:51:14 -481.217806 0.032107 BFGS: 47 15:51:14 -481.218000 0.031823 BFGS: 48 15:51:14 -481.218363 0.030894 BFGS: 49 15:51:14 -481.218939 0.035176 BFGS: 50 15:51:14 -481.219632 0.042877 BFGS: 51 15:51:14 -481.220310 0.046584 BFGS: 52 15:51:14 -481.221024 0.045338 BFGS: 53 15:51:15 -481.221937 0.039700 BFGS: 54 15:51:15 -481.223040 0.037580 BFGS: 55 15:51:15 -481.223938 0.028726 BFGS: 56 15:51:15 -481.224485 0.022503 BFGS: 57 15:51:15 -481.224940 0.031944 BFGS: 58 15:51:15 -481.225643 0.038712 BFGS: 59 15:51:15 -481.226557 0.035838 BFGS: 60 15:51:15 -481.227264 0.027009 BFGS: 61 15:51:15 -481.227505 0.010792 BFGS: 62 15:51:15 -481.227557 0.011841 BFGS: 63 15:51:15 -481.227598 0.013033 BFGS: 64 15:51:15 -481.227683 0.012389 BFGS: 65 15:51:15 -481.227801 0.010907 BFGS: 66 15:51:15 -481.227896 0.007963 BFGS: 67 15:51:16 -481.227927 0.003341 BFGS: 68 15:51:16 -481.227932 0.003015 BFGS: 69 15:51:16 -481.227934 0.002914 BFGS: 70 15:51:16 -481.227936 0.002836 BFGS: 71 15:51:16 -481.227938 0.002822 BFGS: 72 15:51:17 -481.227939 0.002839 BFGS: 73 15:51:17 -481.227940 0.002852 BFGS: 74 15:51:17 -481.227942 0.002836 BFGS: 75 15:51:17 -481.227948 0.002717 BFGS: 76 15:51:17 -481.227960 0.003530 BFGS: 77 15:51:18 -481.227980 0.004710 BFGS: 78 15:51:18 -481.228006 0.006167 BFGS: 79 15:51:18 -481.228029 0.007544 BFGS: 80 15:51:19 -481.228050 0.007475 BFGS: 81 15:51:19 -481.228076 0.006058 BFGS: 82 15:51:20 -481.228118 0.006748 BFGS: 83 15:51:20 -481.228176 0.010126 BFGS: 84 15:51:21 -481.228242 0.012608 BFGS: 85 15:51:21 -481.228320 0.013479 BFGS: 86 15:51:23 -481.228434 0.012787 BFGS: 87 15:51:23 -481.228607 0.014284 BFGS: 88 15:51:24 -481.228813 0.013768 BFGS: 89 15:51:25 -481.228953 0.007877 BFGS: 90 15:51:25 -481.228992 0.008400 BFGS: 91 15:51:26 -481.229000 0.008582 BFGS: 92 15:51:27 -481.229011 0.008553 BFGS: 93 15:51:27 -481.229050 0.008406 BFGS: 94 15:51:28 -481.229157 0.011360 BFGS: 95 15:51:29 -481.229406 0.020637 BFGS: 96 15:51:30 -481.229932 0.032878 BFGS: 97 15:51:31 -481.230785 0.041013 BFGS: 98 15:51:31 -481.231798 0.041177 BFGS: 99 15:51:32 -481.232592 0.029932 BFGS: 100 15:51:33 -481.231817 0.043521 BFGS: 101 15:51:34 -481.233419 0.011049 BFGS: 102 15:51:34 -481.233633 0.003878 BFGS: 103 15:51:34 -481.233671 0.002978 BFGS: 104 15:51:35 -481.233683 0.001985 BFGS: 105 15:51:35 -481.233686 0.000746 BFGS: 106 15:51:36 -481.233686 0.000462 BFGS: 107 15:51:36 -481.233686 0.000460 BFGS: 108 15:51:37 -481.233686 0.000457 BFGS: 109 15:51:38 -481.233686 0.000450 BFGS: 110 15:51:39 -481.233686 0.000434 BFGS: 111 15:51:40 -481.233687 0.000398 BFGS: 112 15:51:41 -481.233687 0.000425 BFGS: 113 15:51:41 -481.233688 0.000529 BFGS: 114 15:51:42 -481.233689 0.000435 BFGS: 115 15:51:43 -481.233689 0.000180 BFGS: 116 15:51:44 -481.233689 0.000027 BFGS: 117 15:51:44 -481.233689 0.000002 BFGS: 118 15:51:45 -481.233689 0.000001 BFGS: 119 15:51:45 -481.233689 0.000000 BFGS: 120 15:51:45 -481.233689 0.000000 BFGS: 121 15:51:46 -481.233689 0.000000 Minimization converged after 121 steps. Maximum force component: 8.657622811367177e-09 eV/Angstrom Maximum stress component: 6.441725973888816e-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 = [[2.50000000e-01 2.50000000e-01 1.48795310e-19] [7.50000000e-01 2.50000000e-01 9.91968733e-19] [7.50000000e-01 7.50000000e-01 1.58714997e-18] [2.50000000e-01 7.50000000e-01 1.48795310e-19] [1.00000000e+00 2.83132855e-01 0.00000000e+00] [5.00000000e-01 7.83132855e-01 0.00000000e+00] [1.00000000e+00 7.16867145e-01 0.00000000e+00] [5.00000000e-01 2.16867145e-01 0.00000000e+00] [8.79979427e-01 2.04350857e-35 2.78537709e-01] [1.20020573e-01 1.25754374e-35 7.21462291e-01] [3.79979427e-01 5.00000000e-01 2.78537709e-01] [6.20020573e-01 5.00000000e-01 7.21462291e-01] [7.60191411e-01 1.88631560e-35 6.89328783e-01] [2.39808589e-01 1.57192967e-35 3.10671217e-01] [2.60191411e-01 5.00000000e-01 6.89328783e-01] [7.39808589e-01 5.00000000e-01 3.10671217e-01] [6.89747755e-01 1.66460800e-01 7.65651917e-01] [3.10252245e-01 1.66460800e-01 2.34348083e-01] [1.89747755e-01 6.66460800e-01 7.65651917e-01] [8.10252245e-01 6.66460800e-01 2.34348083e-01] [3.10252245e-01 8.33539200e-01 2.34348083e-01] [6.89747755e-01 8.33539200e-01 7.65651917e-01] [8.10252245e-01 3.33539200e-01 2.34348083e-01] [1.89747755e-01 3.33539200e-01 7.65651917e-01] [3.55625607e-01 6.62663798e-01 1.88202787e-01] [6.44374393e-01 6.62663798e-01 8.11797213e-01] [8.55625607e-01 1.62663798e-01 1.88202787e-01] [1.44374393e-01 1.62663798e-01 8.11797213e-01] [6.44374393e-01 3.37336202e-01 8.11797213e-01] [3.55625607e-01 3.37336202e-01 1.88202787e-01] [1.44374393e-01 8.37336202e-01 8.11797213e-01] [8.55625607e-01 8.37336202e-01 1.88202787e-01] [5.64986536e-01 6.17487583e-01 2.76398719e-01] [4.35013464e-01 6.17487583e-01 7.23601281e-01] [6.49865365e-02 1.17487583e-01 2.76398719e-01] [9.35013464e-01 1.17487583e-01 7.23601281e-01] [4.35013464e-01 3.82512417e-01 7.23601281e-01] [5.64986536e-01 3.82512417e-01 2.76398719e-01] [9.35013464e-01 8.82512417e-01 7.23601281e-01] [6.49865365e-02 8.82512417e-01 2.76398719e-01] [8.34765963e-01 1.28393188e-01 4.84409045e-01] [1.65234037e-01 1.28393188e-01 5.15590955e-01] [3.34765963e-01 6.28393188e-01 4.84409045e-01] [6.65234037e-01 6.28393188e-01 5.15590955e-01] [1.65234037e-01 8.71606812e-01 5.15590955e-01] [8.34765963e-01 8.71606812e-01 4.84409045e-01] [6.65234037e-01 3.71606812e-01 5.15590955e-01] [3.34765963e-01 3.71606812e-01 4.84409045e-01] [3.54321003e-01 7.57057120e-01 1.04347861e-01] [6.45678997e-01 7.57057120e-01 8.95652139e-01] [8.54321003e-01 2.57057120e-01 1.04347861e-01] [1.45678997e-01 2.57057120e-01 8.95652139e-01] [6.45678997e-01 2.42942880e-01 8.95652139e-01] [3.54321003e-01 2.42942880e-01 1.04347861e-01] [1.45678997e-01 7.42942880e-01 8.95652139e-01] [8.54321003e-01 7.42942880e-01 1.04347861e-01] [8.04231292e-01 1.02725600e-01 6.65750390e-01] [1.95768708e-01 1.02725600e-01 3.34249610e-01] [3.04231292e-01 6.02725600e-01 6.65750390e-01] [6.95768708e-01 6.02725600e-01 3.34249610e-01] [1.95768708e-01 8.97274400e-01 3.34249610e-01] [8.04231292e-01 8.97274400e-01 6.65750390e-01] [6.95768708e-01 3.97274400e-01 3.34249610e-01] [3.04231292e-01 3.97274400e-01 6.65750390e-01] [4.08694513e-01 6.02527136e-01 3.07584693e-01] [5.91305487e-01 6.02527136e-01 6.92415307e-01] [9.08694513e-01 1.02527136e-01 3.07584693e-01] [9.13054872e-02 1.02527136e-01 6.92415307e-01] [5.91305487e-01 3.97472864e-01 6.92415307e-01] [4.08694513e-01 3.97472864e-01 3.07584693e-01] [9.13054872e-02 8.97472864e-01 6.92415307e-01] [9.08694513e-01 8.97472864e-01 3.07584693e-01]] cellpar = Cell([[10.692239580785907, 4.048151981685768e-20, -0.015339839001922064], [5.881091062589765e-20, 15.315013621905521, 7.296881369113804e-19], [2.438287189668905, 4.2417162142866356e-19, 8.740343363850036]]) forces = [[ 2.10867245e-30 -3.77544235e-31 -3.02524982e-33] [-2.10867245e-30 -2.86107740e-31 3.02524982e-33] [-4.80867360e-31 -8.36531023e-50 -1.72372879e-30] [ 2.34910613e-30 4.98101232e-50 8.58839147e-31] [ 2.85620642e-30 7.43787840e-10 3.54379811e-29] [ 2.85620642e-30 7.43787840e-10 3.54379811e-29] [-2.79609800e-30 -7.43787840e-10 -3.52225150e-29] [-2.85620642e-30 -7.43787840e-10 -3.54379811e-29] [-7.54239116e-10 -9.98717908e-29 -2.04329539e-09] [ 7.54239116e-10 9.98717908e-29 2.04329539e-09] [-7.54239116e-10 -9.98717908e-29 -2.04329539e-09] [ 7.54239116e-10 9.98717908e-29 2.04329539e-09] [-1.39925832e-09 -6.23743081e-30 -1.77953832e-11] [ 1.39925832e-09 6.23743081e-30 1.77953832e-11] [-1.39925832e-09 -6.23743081e-30 -1.77953832e-11] [ 1.39925832e-09 6.23743081e-30 1.77953832e-11] [-3.71780150e-10 -9.28001034e-10 -5.87450958e-10] [ 3.71780150e-10 -9.28001034e-10 5.87450958e-10] [-3.71780150e-10 -9.28001034e-10 -5.87450958e-10] [ 3.71780150e-10 -9.28001034e-10 5.87450958e-10] [ 3.71780150e-10 9.28001034e-10 5.87450958e-10] [-3.71780150e-10 9.28001034e-10 -5.87450958e-10] [ 3.71780150e-10 9.28001034e-10 5.87450958e-10] [-3.71780150e-10 9.28001034e-10 -5.87450958e-10] [ 4.51307451e-10 -3.31748691e-10 -2.14886482e-10] [-4.51307451e-10 -3.31748691e-10 2.14886482e-10] [ 4.51307451e-10 -3.31748691e-10 -2.14886482e-10] [-4.51307451e-10 -3.31748691e-10 2.14886482e-10] [-4.51307451e-10 3.31748691e-10 2.14886482e-10] [ 4.51307451e-10 3.31748691e-10 -2.14886482e-10] [-4.51307451e-10 3.31748691e-10 2.14886482e-10] [ 4.51307451e-10 3.31748691e-10 -2.14886482e-10] [ 8.65762281e-09 -2.13902712e-09 1.91049191e-09] [-8.65762281e-09 -2.13902712e-09 -1.91049191e-09] [ 8.65762281e-09 -2.13902712e-09 1.91049191e-09] [-8.65762281e-09 -2.13902712e-09 -1.91049191e-09] [-8.65762281e-09 2.13902712e-09 -1.91049191e-09] [ 8.65762281e-09 2.13902712e-09 1.91049191e-09] [-8.65762281e-09 2.13902712e-09 -1.91049191e-09] [ 8.65762281e-09 2.13902712e-09 1.91049191e-09] [-2.04530722e-10 -1.49974167e-10 3.97472299e-09] [ 2.04530722e-10 -1.49974167e-10 -3.97472299e-09] [-2.04530722e-10 -1.49974167e-10 3.97472299e-09] [ 2.04530722e-10 -1.49974167e-10 -3.97472299e-09] [ 2.04530722e-10 1.49974167e-10 -3.97472299e-09] [-2.04530722e-10 1.49974167e-10 3.97472299e-09] [ 2.04530722e-10 1.49974167e-10 -3.97472299e-09] [-2.04530722e-10 1.49974167e-10 3.97472299e-09] [-7.26735391e-10 -1.35984139e-09 -7.69955362e-10] [ 7.26735391e-10 -1.35984139e-09 7.69955362e-10] [-7.26735391e-10 -1.35984139e-09 -7.69955362e-10] [ 7.26735391e-10 -1.35984139e-09 7.69955362e-10] [ 7.26735391e-10 1.35984139e-09 7.69955362e-10] [-7.26735391e-10 1.35984139e-09 -7.69955362e-10] [ 7.26735391e-10 1.35984139e-09 7.69955362e-10] [-7.26735391e-10 1.35984139e-09 -7.69955362e-10] [ 5.62221442e-09 3.69530222e-09 9.54773254e-10] [-5.62221442e-09 3.69530222e-09 -9.54773254e-10] [ 5.62221442e-09 3.69530222e-09 9.54773254e-10] [-5.62221442e-09 3.69530222e-09 -9.54773254e-10] [-5.62221442e-09 -3.69530222e-09 -9.54773254e-10] [ 5.62221442e-09 -3.69530222e-09 9.54773254e-10] [-5.62221442e-09 -3.69530222e-09 -9.54773254e-10] [ 5.62221442e-09 -3.69530222e-09 9.54773254e-10] [-4.10400185e-09 -3.80699590e-09 -1.67738561e-09] [ 4.10400185e-09 -3.80699590e-09 1.67738561e-09] [-4.10400185e-09 -3.80699590e-09 -1.67738561e-09] [ 4.10400185e-09 -3.80699590e-09 1.67738561e-09] [ 4.10400185e-09 3.80699590e-09 1.67738561e-09] [-4.10400185e-09 3.80699590e-09 -1.67738561e-09] [ 4.10400185e-09 3.80699590e-09 1.67738561e-09] [-4.10400185e-09 3.80699590e-09 -1.67738561e-09]] stress = [ 1.95088371e-11 4.17579193e-11 -5.03379312e-11 -2.75583293e-31 6.44172597e-11 2.23922348e-31] energy per atom = -6.683801237224568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0