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 02:27:00 -480.517228 0.8410 BFGS: 1 02:27:00 -480.638680 0.5919 BFGS: 2 02:27:00 -480.727767 0.4402 BFGS: 3 02:27:00 -480.833453 0.3246 BFGS: 4 02:27:00 -480.852899 0.2944 BFGS: 5 02:27:00 -480.891011 0.2545 BFGS: 6 02:27:00 -480.918529 0.2466 BFGS: 7 02:27:00 -480.953027 0.2247 BFGS: 8 02:27:00 -480.979874 0.2080 BFGS: 9 02:27:00 -481.006039 0.2026 BFGS: 10 02:27:00 -481.031301 0.2098 BFGS: 11 02:27:00 -481.051682 0.2138 BFGS: 12 02:27:00 -481.068907 0.2122 BFGS: 13 02:27:00 -481.087713 0.2056 BFGS: 14 02:27:00 -481.109822 0.1915 BFGS: 15 02:27:00 -481.133072 0.1965 BFGS: 16 02:27:00 -481.154389 0.2237 BFGS: 17 02:27:00 -481.171586 0.1933 BFGS: 18 02:27:00 -481.181231 0.1184 BFGS: 19 02:27:00 -481.187405 0.0794 BFGS: 20 02:27:00 -481.191296 0.0695 BFGS: 21 02:27:00 -481.193711 0.0644 BFGS: 22 02:27:00 -481.195762 0.0612 BFGS: 23 02:27:00 -481.197358 0.0596 BFGS: 24 02:27:00 -481.198467 0.0593 BFGS: 25 02:27:00 -481.199076 0.0596 BFGS: 26 02:27:00 -481.199508 0.0598 BFGS: 27 02:27:00 -481.200142 0.0592 BFGS: 28 02:27:00 -481.201291 0.0566 BFGS: 29 02:27:00 -481.203080 0.0542 BFGS: 30 02:27:00 -481.205121 0.0627 BFGS: 31 02:27:00 -481.206863 0.0537 BFGS: 32 02:27:00 -481.208362 0.0505 BFGS: 33 02:27:00 -481.210057 0.0538 BFGS: 34 02:27:00 -481.212017 0.0482 BFGS: 35 02:27:00 -481.213512 0.0316 BFGS: 36 02:27:00 -481.214273 0.0284 BFGS: 37 02:27:00 -481.214754 0.0310 BFGS: 38 02:27:00 -481.215280 0.0303 BFGS: 39 02:27:00 -481.215859 0.0296 BFGS: 40 02:27:00 -481.216280 0.0313 BFGS: 41 02:27:01 -481.216549 0.0320 BFGS: 42 02:27:01 -481.216811 0.0321 BFGS: 43 02:27:01 -481.217151 0.0321 BFGS: 44 02:27:01 -481.217470 0.0321 BFGS: 45 02:27:01 -481.217670 0.0321 BFGS: 46 02:27:01 -481.217806 0.0321 BFGS: 47 02:27:01 -481.218000 0.0318 BFGS: 48 02:27:01 -481.218363 0.0309 BFGS: 49 02:27:01 -481.218939 0.0352 BFGS: 50 02:27:01 -481.219632 0.0429 BFGS: 51 02:27:01 -481.220310 0.0466 BFGS: 52 02:27:01 -481.221024 0.0453 BFGS: 53 02:27:01 -481.221937 0.0397 BFGS: 54 02:27:01 -481.223040 0.0376 BFGS: 55 02:27:01 -481.223938 0.0287 BFGS: 56 02:27:01 -481.224485 0.0225 BFGS: 57 02:27:01 -481.224940 0.0319 BFGS: 58 02:27:01 -481.225643 0.0387 BFGS: 59 02:27:01 -481.226557 0.0358 BFGS: 60 02:27:01 -481.227264 0.0270 BFGS: 61 02:27:01 -481.227505 0.0108 BFGS: 62 02:27:01 -481.227557 0.0118 BFGS: 63 02:27:01 -481.227598 0.0130 BFGS: 64 02:27:01 -481.227683 0.0124 BFGS: 65 02:27:01 -481.227801 0.0109 BFGS: 66 02:27:01 -481.227896 0.0080 BFGS: 67 02:27:01 -481.227927 0.0033 BFGS: 68 02:27:01 -481.227932 0.0030 BFGS: 69 02:27:01 -481.227934 0.0029 BFGS: 70 02:27:01 -481.227936 0.0028 BFGS: 71 02:27:01 -481.227938 0.0028 BFGS: 72 02:27:01 -481.227939 0.0028 BFGS: 73 02:27:01 -481.227940 0.0029 BFGS: 74 02:27:01 -481.227942 0.0028 BFGS: 75 02:27:01 -481.227948 0.0027 BFGS: 76 02:27:01 -481.227960 0.0035 BFGS: 77 02:27:01 -481.227980 0.0047 BFGS: 78 02:27:01 -481.228006 0.0062 BFGS: 79 02:27:01 -481.228029 0.0075 BFGS: 80 02:27:01 -481.228050 0.0075 BFGS: 81 02:27:01 -481.228076 0.0061 BFGS: 82 02:27:01 -481.228118 0.0067 BFGS: 83 02:27:01 -481.228176 0.0101 BFGS: 84 02:27:01 -481.228242 0.0126 BFGS: 85 02:27:01 -481.228320 0.0135 BFGS: 86 02:27:01 -481.228434 0.0128 BFGS: 87 02:27:01 -481.228607 0.0143 BFGS: 88 02:27:01 -481.228813 0.0138 BFGS: 89 02:27:01 -481.228953 0.0079 BFGS: 90 02:27:01 -481.228992 0.0084 BFGS: 91 02:27:01 -481.229000 0.0086 BFGS: 92 02:27:01 -481.229011 0.0086 BFGS: 93 02:27:01 -481.229050 0.0084 BFGS: 94 02:27:01 -481.229157 0.0114 BFGS: 95 02:27:01 -481.229406 0.0206 BFGS: 96 02:27:01 -481.229932 0.0329 BFGS: 97 02:27:01 -481.230785 0.0410 BFGS: 98 02:27:01 -481.231798 0.0412 BFGS: 99 02:27:01 -481.232592 0.0299 BFGS: 100 02:27:01 -481.231817 0.0435 BFGS: 101 02:27:01 -481.233419 0.0110 BFGS: 102 02:27:01 -481.233633 0.0039 BFGS: 103 02:27:01 -481.233671 0.0030 BFGS: 104 02:27:01 -481.233683 0.0020 BFGS: 105 02:27:01 -481.233686 0.0007 BFGS: 106 02:27:01 -481.233686 0.0005 BFGS: 107 02:27:01 -481.233686 0.0005 BFGS: 108 02:27:01 -481.233686 0.0005 BFGS: 109 02:27:01 -481.233686 0.0005 BFGS: 110 02:27:01 -481.233686 0.0004 BFGS: 111 02:27:01 -481.233687 0.0004 BFGS: 112 02:27:01 -481.233687 0.0004 BFGS: 113 02:27:01 -481.233688 0.0005 BFGS: 114 02:27:01 -481.233689 0.0004 BFGS: 115 02:27:01 -481.233689 0.0002 BFGS: 116 02:27:01 -481.233689 0.0000 BFGS: 117 02:27:01 -481.233689 0.0000 BFGS: 118 02:27:01 -481.233689 0.0000 BFGS: 119 02:27:01 -481.233689 0.0000 BFGS: 120 02:27:02 -481.233689 0.0000 BFGS: 121 02:27:02 -481.233689 0.0000 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. Successfully added property instance for parameter set 0