element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a 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: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 14:48:06 -158.361857 1.132002 BFGS: 1 14:48:06 -158.475683 0.534348 BFGS: 2 14:48:07 -158.501738 0.511631 BFGS: 3 14:48:07 -158.542619 1.652250 BFGS: 4 14:48:07 -158.580921 0.375085 BFGS: 5 14:48:08 -158.607923 0.374454 BFGS: 6 14:48:08 -158.651984 0.396527 BFGS: 7 14:48:09 -158.693559 0.738514 BFGS: 8 14:48:09 -158.735863 0.960660 BFGS: 9 14:48:10 -158.780656 0.710943 BFGS: 10 14:48:10 -158.826752 0.664773 BFGS: 11 14:48:11 -158.865546 0.653470 BFGS: 12 14:48:11 -158.880879 0.345285 BFGS: 13 14:48:11 -158.886823 0.328054 BFGS: 14 14:48:11 -158.897253 0.231265 BFGS: 15 14:48:11 -158.923443 0.260038 BFGS: 16 14:48:11 -158.949225 0.272586 BFGS: 17 14:48:11 -158.972155 0.294458 BFGS: 18 14:48:11 -158.994526 0.251553 BFGS: 19 14:48:11 -159.014281 0.275426 BFGS: 20 14:48:12 -159.033161 0.262621 BFGS: 21 14:48:12 -159.051425 0.289893 BFGS: 22 14:48:12 -159.069013 0.239925 BFGS: 23 14:48:13 -159.083600 0.214507 BFGS: 24 14:48:13 -159.098175 0.250760 BFGS: 25 14:48:14 -159.110949 0.169087 BFGS: 26 14:48:14 -159.121891 0.372168 BFGS: 27 14:48:14 -159.128105 0.128672 BFGS: 28 14:48:15 -159.130466 0.399103 BFGS: 29 14:48:15 -159.132735 0.247493 BFGS: 30 14:48:15 -159.134971 0.228863 BFGS: 31 14:48:16 -159.137090 0.167537 BFGS: 32 14:48:16 -159.141708 0.184152 BFGS: 33 14:48:16 -159.145544 0.281494 BFGS: 34 14:48:16 -159.150272 0.289719 BFGS: 35 14:48:16 -159.154618 0.238015 BFGS: 36 14:48:17 -159.161188 0.169408 BFGS: 37 14:48:17 -159.169055 0.190613 BFGS: 38 14:48:17 -159.172515 0.202295 BFGS: 39 14:48:18 -159.175140 0.081121 BFGS: 40 14:48:18 -159.176280 0.084644 BFGS: 41 14:48:18 -159.177282 0.079795 BFGS: 42 14:48:19 -159.177583 0.078944 BFGS: 43 14:48:19 -159.177939 0.077818 BFGS: 44 14:48:19 -159.177833 0.087077 BFGS: 45 14:48:20 -159.177478 0.170426 BFGS: 46 14:48:20 -159.177586 0.505913 BFGS: 47 14:48:20 -157.412885 40.759948 BFGS: 48 14:48:21 -159.180534 0.276863 BFGS: 49 14:48:21 -159.182959 0.308462 BFGS: 50 14:48:21 -159.191596 0.257222 BFGS: 51 14:48:22 -159.196555 0.301516 BFGS: 52 14:48:22 -159.200121 0.351440 BFGS: 53 14:48:22 -159.202446 0.456713 BFGS: 54 14:48:22 -159.206951 0.620747 BFGS: 55 14:48:23 -159.209486 0.590637 BFGS: 56 14:48:23 -159.090280 9.892956 BFGS: 57 14:48:23 -159.200394 0.839656 BFGS: 58 14:48:24 -159.229856 0.710664 BFGS: 59 14:48:24 -159.232733 0.564142 BFGS: 60 14:48:25 -159.233933 0.943565 BFGS: 61 14:48:25 -159.237802 0.093397 BFGS: 62 14:48:25 -159.238479 0.134098 BFGS: 63 14:48:26 -159.239003 0.161238 BFGS: 64 14:48:26 -159.239285 0.109009 BFGS: 65 14:48:26 -159.239925 0.061141 BFGS: 66 14:48:27 -159.240308 0.114497 BFGS: 67 14:48:27 -159.240973 0.174325 BFGS: 68 14:48:27 -159.241434 0.148275 BFGS: 69 14:48:27 -159.241758 0.066003 BFGS: 70 14:48:28 -159.242022 0.048138 BFGS: 71 14:48:28 -159.242374 0.087010 BFGS: 72 14:48:28 -159.242855 0.105816 BFGS: 73 14:48:29 -159.243391 0.086379 BFGS: 74 14:48:29 -159.243743 0.035858 BFGS: 75 14:48:29 -159.243715 0.029248 BFGS: 76 14:48:30 -159.243462 0.038410 BFGS: 77 14:48:30 -159.243247 0.030792 BFGS: 78 14:48:30 -159.243060 0.019351 BFGS: 79 14:48:30 -159.242850 0.022175 BFGS: 80 14:48:31 -159.242693 0.051855 BFGS: 81 14:48:31 -159.242804 0.077752 BFGS: 82 14:48:31 -159.243344 0.067490 BFGS: 83 14:48:32 -159.243948 0.027376 BFGS: 84 14:48:32 -159.244195 0.003741 BFGS: 85 14:48:32 -159.244245 0.004872 BFGS: 86 14:48:32 -159.244306 0.012236 BFGS: 87 14:48:32 -159.244409 0.024089 BFGS: 88 14:48:32 -159.244601 0.042679 BFGS: 89 14:48:32 -159.244953 0.069661 BFGS: 90 14:48:32 -159.245557 0.103389 BFGS: 91 14:48:32 -159.246381 0.133315 BFGS: 92 14:48:32 -159.247045 0.130869 BFGS: 93 14:48:32 -159.247317 0.053788 BFGS: 94 14:48:32 -159.247317 0.009337 BFGS: 95 14:48:32 -159.247260 0.006246 BFGS: 96 14:48:32 -159.247166 0.004812 BFGS: 97 14:48:32 -159.247095 0.008414 BFGS: 98 14:48:32 -159.246997 0.017540 BFGS: 99 14:48:32 -159.246908 0.030245 BFGS: 100 14:48:32 -159.246883 0.042090 BFGS: 101 14:48:32 -159.247027 0.038615 BFGS: 102 14:48:32 -159.247257 0.020055 BFGS: 103 14:48:32 -159.247399 0.005139 BFGS: 104 14:48:32 -159.247433 0.000492 BFGS: 105 14:48:32 -159.247434 0.000075 BFGS: 106 14:48:33 -159.247433 0.000020 BFGS: 107 14:48:33 -159.247433 0.000004 BFGS: 108 14:48:33 -159.247433 0.000001 BFGS: 109 14:48:33 -159.247433 0.000000 BFGS: 110 14:48:33 -159.247433 0.000000 BFGS: 111 14:48:33 -159.247433 0.000000 Minimization converged after 111 steps. Maximum force component: 6.6491728974384915e-09 eV/Angstrom Maximum stress component: 8.687925548060194e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.02986043 0.98556671 0.7717876 ] [0.02986043 0.01443329 0.2717876 ] [0.52986043 0.48556671 0.7717876 ] [0.52986043 0.51443329 0.2717876 ] [0.34755816 0.77802653 0.70510559] [0.34755816 0.22197347 0.20510559] [0.84755816 0.27802653 0.70510559] [0.84755816 0.72197347 0.20510559] [0.463061 0.07176778 0.70262904] [0.463061 0.92823222 0.20262904] [0.963061 0.57176778 0.70262904] [0.963061 0.42823222 0.20262904] [0.62272091 0.9348106 0.97703525] [0.62272091 0.0651894 0.47703525] [0.12272091 0.4348106 0.97703525] [0.12272091 0.5651894 0.47703525] [0.36304589 0.94177183 0.78950992] [0.36304589 0.05822817 0.28950992] [0.86304589 0.44177183 0.78950992] [0.86304589 0.55822817 0.28950992] [0.24265363 0.59965048 0.66393259] [0.24265363 0.40034952 0.16393259] [0.74265363 0.09965048 0.66393259] [0.74265363 0.90034952 0.16393259]] cellpar = Cell([[4.886078713012834, -2.1844189933981214e-18, -0.006144232352002365], [-3.805257023131495e-18, 8.552796933214312, 2.253010825934949e-18], [-4.671000522255445, 4.4122258977926804e-18, 8.252185237030108]]) forces = [[ 1.46393511e-09 2.93024955e-10 -3.66918911e-10] [ 1.46393511e-09 -2.93024955e-10 -3.66918911e-10] [ 1.46393511e-09 2.93024955e-10 -3.66918911e-10] [ 1.46393511e-09 -2.93024955e-10 -3.66918911e-10] [ 1.97918528e-09 2.00493177e-09 1.00000443e-11] [ 1.97918528e-09 -2.00493177e-09 1.00000443e-11] [ 1.97918528e-09 2.00493177e-09 1.00000443e-11] [ 1.97918528e-09 -2.00493177e-09 1.00000443e-11] [-3.10072452e-10 -2.31828942e-09 -1.52315234e-09] [-3.10072452e-10 2.31828942e-09 -1.52315234e-09] [-3.10072452e-10 -2.31828942e-09 -1.52315234e-09] [-3.10072452e-10 2.31828942e-09 -1.52315234e-09] [-6.64551302e-10 -1.27700069e-09 2.54517945e-09] [-6.64551302e-10 1.27700069e-09 2.54517945e-09] [-6.64551302e-10 -1.27700069e-09 2.54517945e-09] [-6.64551302e-10 1.27700069e-09 2.54517945e-09] [-6.64917290e-09 3.77072194e-09 -1.00119919e-09] [-6.64917290e-09 -3.77072194e-09 -1.00119919e-09] [-6.64917290e-09 3.77072194e-09 -1.00119919e-09] [-6.64917290e-09 -3.77072194e-09 -1.00119919e-09] [ 4.18067715e-09 -3.08717160e-09 3.36101508e-10] [ 4.18067715e-09 3.08717160e-09 3.36101508e-10] [ 4.18067715e-09 -3.08717160e-09 3.36101508e-10] [ 4.18067715e-09 3.08717160e-09 3.36101508e-10]] stress = [ 8.68792555e-11 -3.37594170e-11 1.25377684e-11 2.20421671e-29 3.11100970e-11 6.51438686e-29] energy per atom = -6.539296611795549 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 14:48:40 -143.720925 12.339071 BFGS: 1 14:48:40 -146.426720 9.141752 BFGS: 2 14:48:40 -148.852996 9.485170 BFGS: 3 14:48:41 -151.571268 10.480144 BFGS: 4 14:48:41 -150.828496 20.933562 BFGS: 5 14:48:41 -152.631202 10.262345 BFGS: 6 14:48:41 -153.581395 3.573583 BFGS: 7 14:48:41 -153.871204 3.391995 BFGS: 8 14:48:41 -154.077108 3.158080 BFGS: 9 14:48:41 -154.239092 2.948583 BFGS: 10 14:48:42 -154.372830 2.761903 BFGS: 11 14:48:42 -154.489955 2.591721 BFGS: 12 14:48:42 -154.598268 2.431902 BFGS: 13 14:48:43 -154.702600 2.274445 BFGS: 14 14:48:43 -154.805354 2.111245 BFGS: 15 14:48:43 -154.907161 1.934610 BFGS: 16 14:48:43 -155.006629 1.738099 BFGS: 17 14:48:43 -155.103698 1.517397 BFGS: 18 14:48:43 -155.196061 1.269925 BFGS: 19 14:48:44 -155.281667 1.117722 BFGS: 20 14:48:44 -155.360806 1.101616 BFGS: 21 14:48:44 -155.431167 1.209302 BFGS: 22 14:48:44 -155.498812 1.447421 BFGS: 23 14:48:45 -155.572549 1.735139 BFGS: 24 14:48:45 -155.666547 1.946378 BFGS: 25 14:48:45 -155.792181 2.076284 BFGS: 26 14:48:45 -155.900749 1.875274 BFGS: 27 14:48:46 -155.984412 1.563000 BFGS: 28 14:48:46 -156.049714 1.287984 BFGS: 29 14:48:46 -156.108838 1.056617 BFGS: 30 14:48:46 -156.166479 0.851716 BFGS: 31 14:48:46 -156.221638 0.827316 BFGS: 32 14:48:47 -156.276224 0.916411 BFGS: 33 14:48:47 -156.339041 0.938106 BFGS: 34 14:48:47 -156.415013 0.817517 BFGS: 35 14:48:47 -156.521244 0.597818 BFGS: 36 14:48:47 -156.575564 1.661305 BFGS: 37 14:48:47 -156.606895 0.442229 BFGS: 38 14:48:47 -156.624607 0.393759 BFGS: 39 14:48:47 -156.645788 1.058047 BFGS: 40 14:48:48 -156.658587 0.707195 BFGS: 41 14:48:48 -156.673655 0.548576 BFGS: 42 14:48:48 -156.681777 0.398651 BFGS: 43 14:48:48 -156.706768 0.259479 BFGS: 44 14:48:48 -156.721019 0.287419 BFGS: 45 14:48:49 -156.728449 0.350344 BFGS: 46 14:48:49 -156.733330 0.456727 BFGS: 47 14:48:49 -156.737775 0.457925 BFGS: 48 14:48:49 -156.743232 0.413109 BFGS: 49 14:48:49 -156.749995 0.270290 BFGS: 50 14:48:50 -156.754005 0.259875 BFGS: 51 14:48:50 -156.759303 0.197981 BFGS: 52 14:48:50 -156.764621 0.139060 BFGS: 53 14:48:50 -156.769098 0.235409 BFGS: 54 14:48:50 -156.772539 0.187852 BFGS: 55 14:48:50 -156.773930 0.129556 BFGS: 56 14:48:50 -156.776152 0.105406 BFGS: 57 14:48:51 -156.778217 0.146473 BFGS: 58 14:48:51 -156.780101 0.127834 BFGS: 59 14:48:51 -156.780881 0.176709 BFGS: 60 14:48:51 -156.781034 0.097517 BFGS: 61 14:48:51 -156.779789 0.102862 BFGS: 62 14:48:51 -156.779119 0.041891 BFGS: 63 14:48:51 -156.778445 0.065864 BFGS: 64 14:48:51 -156.779282 0.059996 BFGS: 65 14:48:51 -156.779497 0.045994 BFGS: 66 14:48:51 -156.779789 0.039871 BFGS: 67 14:48:51 -156.780157 0.030716 BFGS: 68 14:48:52 -156.780800 0.065970 BFGS: 69 14:48:52 -156.781747 0.087030 BFGS: 70 14:48:52 -156.782676 0.098275 BFGS: 71 14:48:52 -156.782943 0.084143 BFGS: 72 14:48:52 -156.782755 0.059124 BFGS: 73 14:48:52 -156.782754 0.038201 BFGS: 74 14:48:52 -156.782824 0.023473 BFGS: 75 14:48:52 -156.783027 0.017405 BFGS: 76 14:48:52 -156.783265 0.024397 BFGS: 77 14:48:52 -156.783496 0.029186 BFGS: 78 14:48:53 -156.783686 0.039282 BFGS: 79 14:48:53 -156.783729 0.032333 BFGS: 80 14:48:53 -156.783644 0.017845 BFGS: 81 14:48:53 -156.783485 0.012694 BFGS: 82 14:48:53 -156.783459 0.010250 BFGS: 83 14:48:53 -156.783500 0.008627 BFGS: 84 14:48:53 -156.783548 0.003791 BFGS: 85 14:48:53 -156.783600 0.003571 BFGS: 86 14:48:53 -156.783598 0.003736 BFGS: 87 14:48:53 -156.783602 0.004443 BFGS: 88 14:48:53 -156.783600 0.004590 BFGS: 89 14:48:53 -156.783533 0.012388 BFGS: 90 14:48:53 -156.783399 0.016980 BFGS: 91 14:48:53 -156.783179 0.013789 BFGS: 92 14:48:53 -156.783064 0.005207 BFGS: 93 14:48:53 -156.783057 0.000945 BFGS: 94 14:48:53 -156.783066 0.000862 BFGS: 95 14:48:53 -156.783070 0.000848 BFGS: 96 14:48:53 -156.783081 0.000796 BFGS: 97 14:48:53 -156.783096 0.001016 BFGS: 98 14:48:53 -156.783124 0.001517 BFGS: 99 14:48:53 -156.783159 0.001849 BFGS: 100 14:48:53 -156.783184 0.001531 BFGS: 101 14:48:54 -156.783178 0.000648 BFGS: 102 14:48:54 -156.783163 0.000160 BFGS: 103 14:48:54 -156.783158 0.000063 BFGS: 104 14:48:54 -156.783158 0.000035 BFGS: 105 14:48:54 -156.783158 0.000017 BFGS: 106 14:48:54 -156.783158 0.000002 BFGS: 107 14:48:54 -156.783158 0.000000 BFGS: 108 14:48:54 -156.783158 0.000000 BFGS: 109 14:48:54 -156.783158 0.000000 Minimization converged after 109 steps. Maximum force component: 9.684414767693711e-09 eV/Angstrom Maximum stress component: 2.937045129990451e-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 = [[0.21725129 0.97730505 0.95187949] [0.21725129 0.02269495 0.45187949] [0.71725129 0.47730505 0.95187949] [0.71725129 0.52269495 0.45187949] [0.91891877 0.00121895 0.75891171] [0.91891877 0.99878105 0.25891171] [0.41891877 0.50121895 0.75891171] [0.41891877 0.49878105 0.25891171] [0.5149765 0.04479449 0.13184928] [0.5149765 0.95520551 0.63184928] [0.0149765 0.54479449 0.13184928] [0.0149765 0.45520551 0.63184928] [0.50172885 0.24308658 0.49435194] [0.50172885 0.75691342 0.99435194] [0.00172885 0.74308658 0.49435194] [0.00172885 0.25691342 0.99435194] [0.51239226 0.43599939 0.49095952] [0.51239226 0.56400061 0.99095952] [0.01239226 0.93599939 0.49095952] [0.01239226 0.06400061 0.99095952] [0.4395923 0.06484421 0.42157806] [0.4395923 0.93515579 0.92157806] [0.9395923 0.56484421 0.42157806] [0.9395923 0.43515579 0.92157806]] cellpar = Cell([[7.042800378091995, 3.0068015103634353e-19, -0.029064655373228658], [3.4497061012760804e-19, 8.136215060426267, -4.850102516635821e-18], [0.892549437169631, -3.074996601415888e-18, 5.527999181881857]]) forces = [[-3.56291728e-09 1.25535392e-09 -2.01807038e-09] [-3.56291728e-09 -1.25535392e-09 -2.01807038e-09] [-3.56291728e-09 1.25535392e-09 -2.01807038e-09] [-3.56291728e-09 -1.25535392e-09 -2.01807038e-09] [ 7.11527706e-09 -1.48418821e-10 5.77948980e-10] [ 7.11527706e-09 1.48418821e-10 5.77948980e-10] [ 7.11527706e-09 -1.48418821e-10 5.77948980e-10] [ 7.11527706e-09 1.48418821e-10 5.77948980e-10] [-2.67671090e-09 2.15988270e-10 2.96142775e-11] [-2.67671090e-09 -2.15988270e-10 2.96142775e-11] [-2.67671090e-09 2.15988270e-10 2.96142775e-11] [-2.67671090e-09 -2.15988270e-10 2.96142775e-11] [ 8.41477234e-10 5.92990603e-09 4.74505709e-10] [ 8.41477234e-10 -5.92990603e-09 4.74505709e-10] [ 8.41477234e-10 5.92990603e-09 4.74505709e-10] [ 8.41477234e-10 -5.92990603e-09 4.74505709e-10] [ 7.09540276e-10 -9.68441477e-09 -8.51027532e-10] [ 7.09540276e-10 9.68441477e-09 -8.51027532e-10] [ 7.09540276e-10 -9.68441477e-09 -8.51027532e-10] [ 7.09540276e-10 9.68441477e-09 -8.51027532e-10] [-2.42665672e-09 -2.41489671e-09 1.78703675e-09] [-2.42665672e-09 2.41489671e-09 1.78703675e-09] [-2.42665672e-09 -2.41489671e-09 1.78703675e-09] [-2.42665672e-09 2.41489671e-09 1.78703675e-09]] stress = [ 2.93704513e-10 1.52321376e-10 -2.57436709e-10 -3.38195556e-26 -6.56825668e-11 -3.77933125e-30] energy per atom = -6.436618466854864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1