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 10:58:23 -480.517228 0.841032 BFGS: 1 10:58:24 -480.638680 0.591873 BFGS: 2 10:58:24 -480.727767 0.440232 BFGS: 3 10:58:25 -480.833453 0.324586 BFGS: 4 10:58:25 -480.852899 0.294362 BFGS: 5 10:58:26 -480.891011 0.254476 BFGS: 6 10:58:27 -480.918529 0.246615 BFGS: 7 10:58:27 -480.953027 0.224707 BFGS: 8 10:58:28 -480.979874 0.207977 BFGS: 9 10:58:28 -481.006039 0.202648 BFGS: 10 10:58:29 -481.031301 0.209783 BFGS: 11 10:58:29 -481.051682 0.213758 BFGS: 12 10:58:30 -481.068907 0.212226 BFGS: 13 10:58:31 -481.087713 0.205602 BFGS: 14 10:58:31 -481.109822 0.191452 BFGS: 15 10:58:32 -481.133072 0.196479 BFGS: 16 10:58:32 -481.154389 0.223718 BFGS: 17 10:58:33 -481.171586 0.193263 BFGS: 18 10:58:33 -481.181231 0.118418 BFGS: 19 10:58:34 -481.187405 0.079366 BFGS: 20 10:58:34 -481.191296 0.069497 BFGS: 21 10:58:35 -481.193711 0.064378 BFGS: 22 10:58:35 -481.195762 0.061168 BFGS: 23 10:58:36 -481.197358 0.059583 BFGS: 24 10:58:36 -481.198467 0.059287 BFGS: 25 10:58:37 -481.199076 0.059649 BFGS: 26 10:58:37 -481.199508 0.059810 BFGS: 27 10:58:38 -481.200142 0.059205 BFGS: 28 10:58:38 -481.201291 0.056606 BFGS: 29 10:58:39 -481.203080 0.054183 BFGS: 30 10:58:39 -481.205121 0.062693 BFGS: 31 10:58:40 -481.206863 0.053686 BFGS: 32 10:58:40 -481.208362 0.050493 BFGS: 33 10:58:41 -481.210057 0.053753 BFGS: 34 10:58:42 -481.212017 0.048165 BFGS: 35 10:58:42 -481.213512 0.031600 BFGS: 36 10:58:43 -481.214273 0.028396 BFGS: 37 10:58:43 -481.214754 0.031047 BFGS: 38 10:58:44 -481.215280 0.030268 BFGS: 39 10:58:45 -481.215859 0.029586 BFGS: 40 10:58:45 -481.216280 0.031340 BFGS: 41 10:58:46 -481.216549 0.031960 BFGS: 42 10:58:47 -481.216811 0.032090 BFGS: 43 10:58:47 -481.217151 0.032081 BFGS: 44 10:58:48 -481.217470 0.032102 BFGS: 45 10:58:48 -481.217670 0.032150 BFGS: 46 10:58:49 -481.217806 0.032107 BFGS: 47 10:58:49 -481.218000 0.031823 BFGS: 48 10:58:50 -481.218363 0.030894 BFGS: 49 10:58:50 -481.218939 0.035176 BFGS: 50 10:58:51 -481.219632 0.042877 BFGS: 51 10:58:51 -481.220310 0.046584 BFGS: 52 10:58:52 -481.221024 0.045338 BFGS: 53 10:58:53 -481.221937 0.039700 BFGS: 54 10:58:53 -481.223040 0.037580 BFGS: 55 10:58:54 -481.223938 0.028726 BFGS: 56 10:58:54 -481.224485 0.022503 BFGS: 57 10:58:55 -481.224940 0.031944 BFGS: 58 10:58:55 -481.225643 0.038712 BFGS: 59 10:58:56 -481.226557 0.035838 BFGS: 60 10:58:56 -481.227264 0.027009 BFGS: 61 10:58:56 -481.227505 0.010792 BFGS: 62 10:58:57 -481.227557 0.011841 BFGS: 63 10:58:57 -481.227598 0.013033 BFGS: 64 10:58:57 -481.227683 0.012389 BFGS: 65 10:58:58 -481.227801 0.010907 BFGS: 66 10:58:59 -481.227896 0.007963 BFGS: 67 10:58:59 -481.227927 0.003341 BFGS: 68 10:58:59 -481.227932 0.003015 BFGS: 69 10:59:00 -481.227934 0.002914 BFGS: 70 10:59:00 -481.227936 0.002836 BFGS: 71 10:59:01 -481.227938 0.002822 BFGS: 72 10:59:02 -481.227939 0.002839 BFGS: 73 10:59:02 -481.227940 0.002852 BFGS: 74 10:59:03 -481.227942 0.002836 BFGS: 75 10:59:03 -481.227948 0.002717 BFGS: 76 10:59:04 -481.227960 0.003530 BFGS: 77 10:59:04 -481.227980 0.004710 BFGS: 78 10:59:04 -481.228006 0.006167 BFGS: 79 10:59:05 -481.228029 0.007544 BFGS: 80 10:59:06 -481.228050 0.007475 BFGS: 81 10:59:06 -481.228076 0.006058 BFGS: 82 10:59:06 -481.228118 0.006748 BFGS: 83 10:59:07 -481.228176 0.010126 BFGS: 84 10:59:07 -481.228242 0.012608 BFGS: 85 10:59:08 -481.228320 0.013479 BFGS: 86 10:59:08 -481.228434 0.012787 BFGS: 87 10:59:09 -481.228607 0.014284 BFGS: 88 10:59:09 -481.228813 0.013768 BFGS: 89 10:59:10 -481.228953 0.007877 BFGS: 90 10:59:10 -481.228992 0.008400 BFGS: 91 10:59:11 -481.229000 0.008582 BFGS: 92 10:59:11 -481.229011 0.008553 BFGS: 93 10:59:12 -481.229050 0.008406 BFGS: 94 10:59:12 -481.229157 0.011360 BFGS: 95 10:59:13 -481.229406 0.020637 BFGS: 96 10:59:14 -481.229932 0.032878 BFGS: 97 10:59:14 -481.230785 0.041013 BFGS: 98 10:59:15 -481.231798 0.041177 BFGS: 99 10:59:15 -481.232592 0.029932 BFGS: 100 10:59:16 -481.231817 0.043521 BFGS: 101 10:59:16 -481.233419 0.011049 BFGS: 102 10:59:17 -481.233633 0.003878 BFGS: 103 10:59:17 -481.233671 0.002978 BFGS: 104 10:59:18 -481.233683 0.001985 BFGS: 105 10:59:19 -481.233686 0.000746 BFGS: 106 10:59:19 -481.233686 0.000462 BFGS: 107 10:59:19 -481.233686 0.000460 BFGS: 108 10:59:20 -481.233686 0.000457 BFGS: 109 10:59:21 -481.233686 0.000450 BFGS: 110 10:59:21 -481.233686 0.000434 BFGS: 111 10:59:22 -481.233687 0.000398 BFGS: 112 10:59:22 -481.233687 0.000425 BFGS: 113 10:59:23 -481.233688 0.000529 BFGS: 114 10:59:23 -481.233689 0.000435 BFGS: 115 10:59:23 -481.233689 0.000180 BFGS: 116 10:59:24 -481.233689 0.000027 BFGS: 117 10:59:25 -481.233689 0.000002 BFGS: 118 10:59:25 -481.233689 0.000001 BFGS: 119 10:59:26 -481.233689 0.000000 BFGS: 120 10:59:26 -481.233689 0.000000 BFGS: 121 10:59:27 -481.233689 0.000000 Minimization converged after 121 steps. Maximum force component: 8.657551623086205e-09 eV/Angstrom Maximum stress component: 6.441676876003113e-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 2.97590620e-19] [7.50000000e-01 2.50000000e-01 7.93574987e-19] [7.50000000e-01 7.50000000e-01 7.93574987e-19] [2.50000000e-01 7.50000000e-01 2.47992183e-19] [1.00000000e+00 2.83132855e-01 0.00000000e+00] [5.00000000e-01 7.83132855e-01 6.94378113e-19] [1.00000000e+00 7.16867145e-01 2.53300501e-34] [5.00000000e-01 2.16867145e-01 4.95984367e-19] [8.79979427e-01 0.00000000e+00 2.78537709e-01] [1.20020573e-01 4.40140308e-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 1.41473670e-34 6.89328783e-01] [2.39808589e-01 3.92982417e-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, 4.6482042254220686e-20, -0.015339838999040234], [7.299148608823825e-20, 15.315013621905518, -8.101891059690955e-19], [2.438287189666543, -4.441118487388851e-19, 8.740343363850696]]) forces = [[-4.21734490e-30 7.55088469e-31 6.05049964e-33] [ 2.17812358e-30 1.03824665e-30 -2.58975291e-30] [ 1.48890283e-30 -1.79333511e-30 3.44670128e-30] [-2.29387546e-30 7.55088469e-31 6.90096568e-30] [ 3.54477249e-30 7.43761251e-10 -3.93461787e-29] [ 3.54477249e-30 7.43761251e-10 -3.93461787e-29] [-3.54477249e-30 -7.43761251e-10 3.93461787e-29] [-3.54477249e-30 -7.43761251e-10 3.93461787e-29] [-7.54198471e-10 1.03035918e-28 -2.04328612e-09] [ 7.54198471e-10 -1.03035918e-28 2.04328612e-09] [-7.54198471e-10 1.03035918e-28 -2.04328612e-09] [ 7.54198471e-10 -1.03035918e-28 2.04328612e-09] [-1.39923294e-09 -5.05277610e-30 -1.78001294e-11] [ 1.39923294e-09 5.05277610e-30 1.78001294e-11] [-1.39923294e-09 -5.05277610e-30 -1.78001294e-11] [ 1.39923294e-09 5.05277610e-30 1.78001294e-11] [-3.71774124e-10 -9.28025878e-10 -5.87487888e-10] [ 3.71774124e-10 -9.28025878e-10 5.87487888e-10] [-3.71774124e-10 -9.28025878e-10 -5.87487888e-10] [ 3.71774124e-10 -9.28025878e-10 5.87487888e-10] [ 3.71774124e-10 9.28025878e-10 5.87487888e-10] [-3.71774124e-10 9.28025878e-10 -5.87487888e-10] [ 3.71774124e-10 9.28025878e-10 5.87487888e-10] [-3.71774124e-10 9.28025878e-10 -5.87487888e-10] [ 4.51298035e-10 -3.31817469e-10 -2.14857382e-10] [-4.51298035e-10 -3.31817469e-10 2.14857382e-10] [ 4.51298035e-10 -3.31817469e-10 -2.14857382e-10] [-4.51298035e-10 -3.31817469e-10 2.14857382e-10] [-4.51298035e-10 3.31817469e-10 2.14857382e-10] [ 4.51298035e-10 3.31817469e-10 -2.14857382e-10] [-4.51298035e-10 3.31817469e-10 2.14857382e-10] [ 4.51298035e-10 3.31817469e-10 -2.14857382e-10] [ 8.65755162e-09 -2.13902761e-09 1.91049172e-09] [-8.65755162e-09 -2.13902761e-09 -1.91049172e-09] [ 8.65755162e-09 -2.13902761e-09 1.91049172e-09] [-8.65755162e-09 -2.13902761e-09 -1.91049172e-09] [-8.65755162e-09 2.13902761e-09 -1.91049172e-09] [ 8.65755162e-09 2.13902761e-09 1.91049172e-09] [-8.65755162e-09 2.13902761e-09 -1.91049172e-09] [ 8.65755162e-09 2.13902761e-09 1.91049172e-09] [-2.04508396e-10 -1.49987505e-10 3.97478922e-09] [ 2.04508396e-10 -1.49987505e-10 -3.97478922e-09] [-2.04508396e-10 -1.49987505e-10 3.97478922e-09] [ 2.04508396e-10 -1.49987505e-10 -3.97478922e-09] [ 2.04508396e-10 1.49987505e-10 -3.97478922e-09] [-2.04508396e-10 1.49987505e-10 3.97478922e-09] [ 2.04508396e-10 1.49987505e-10 -3.97478922e-09] [-2.04508396e-10 1.49987505e-10 3.97478922e-09] [-7.26670529e-10 -1.35978097e-09 -7.70078772e-10] [ 7.26670529e-10 -1.35978097e-09 7.70078772e-10] [-7.26670529e-10 -1.35978097e-09 -7.70078772e-10] [ 7.26670529e-10 -1.35978097e-09 7.70078772e-10] [ 7.26670529e-10 1.35978097e-09 7.70078772e-10] [-7.26670529e-10 1.35978097e-09 -7.70078772e-10] [ 7.26670529e-10 1.35978097e-09 7.70078772e-10] [-7.26670529e-10 1.35978097e-09 -7.70078772e-10] [ 5.62213514e-09 3.69525004e-09 9.54754852e-10] [-5.62213514e-09 3.69525004e-09 -9.54754852e-10] [ 5.62213514e-09 3.69525004e-09 9.54754852e-10] [-5.62213514e-09 3.69525004e-09 -9.54754852e-10] [-5.62213514e-09 -3.69525004e-09 -9.54754852e-10] [ 5.62213514e-09 -3.69525004e-09 9.54754852e-10] [-5.62213514e-09 -3.69525004e-09 -9.54754852e-10] [ 5.62213514e-09 -3.69525004e-09 9.54754852e-10] [-4.10399459e-09 -3.80702462e-09 -1.67745546e-09] [ 4.10399459e-09 -3.80702462e-09 1.67745546e-09] [-4.10399459e-09 -3.80702462e-09 -1.67745546e-09] [ 4.10399459e-09 -3.80702462e-09 1.67745546e-09] [ 4.10399459e-09 3.80702462e-09 1.67745546e-09] [-4.10399459e-09 3.80702462e-09 -1.67745546e-09] [ 4.10399459e-09 3.80702462e-09 1.67745546e-09] [-4.10399459e-09 3.80702462e-09 -1.67745546e-09]] stress = [ 1.95088244e-11 4.17578498e-11 -5.03387080e-11 -9.27244729e-27 6.44167688e-11 2.77914447e-31] energy per atom = -6.683801237224563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.