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 14:34:36 -158.361857 1.1320 BFGS: 1 14:34:36 -158.475683 0.5343 BFGS: 2 14:34:36 -158.501738 0.5116 BFGS: 3 14:34:36 -158.542619 1.6522 BFGS: 4 14:34:36 -158.580921 0.3751 BFGS: 5 14:34:36 -158.607923 0.3745 BFGS: 6 14:34:36 -158.651984 0.3965 BFGS: 7 14:34:36 -158.693559 0.7385 BFGS: 8 14:34:36 -158.735863 0.9607 BFGS: 9 14:34:36 -158.780656 0.7109 BFGS: 10 14:34:36 -158.826752 0.6648 BFGS: 11 14:34:36 -158.865546 0.6535 BFGS: 12 14:34:36 -158.880879 0.3453 BFGS: 13 14:34:36 -158.886823 0.3281 BFGS: 14 14:34:36 -158.897253 0.2313 BFGS: 15 14:34:36 -158.923443 0.2600 BFGS: 16 14:34:36 -158.949225 0.2726 BFGS: 17 14:34:36 -158.972155 0.2945 BFGS: 18 14:34:36 -158.994526 0.2516 BFGS: 19 14:34:37 -159.014281 0.2754 BFGS: 20 14:34:37 -159.033161 0.2626 BFGS: 21 14:34:37 -159.051425 0.2899 BFGS: 22 14:34:37 -159.069013 0.2399 BFGS: 23 14:34:37 -159.083600 0.2145 BFGS: 24 14:34:37 -159.098175 0.2508 BFGS: 25 14:34:37 -159.110949 0.1691 BFGS: 26 14:34:37 -159.121891 0.3722 BFGS: 27 14:34:37 -159.128105 0.1287 BFGS: 28 14:34:37 -159.130466 0.3991 BFGS: 29 14:34:37 -159.132735 0.2475 BFGS: 30 14:34:37 -159.134971 0.2289 BFGS: 31 14:34:37 -159.137090 0.1675 BFGS: 32 14:34:37 -159.141708 0.1842 BFGS: 33 14:34:37 -159.145544 0.2815 BFGS: 34 14:34:37 -159.150272 0.2897 BFGS: 35 14:34:37 -159.154618 0.2380 BFGS: 36 14:34:37 -159.161188 0.1694 BFGS: 37 14:34:37 -159.169055 0.1906 BFGS: 38 14:34:37 -159.172515 0.2023 BFGS: 39 14:34:37 -159.175140 0.0811 BFGS: 40 14:34:37 -159.176280 0.0846 BFGS: 41 14:34:37 -159.177282 0.0798 BFGS: 42 14:34:38 -159.177583 0.0789 BFGS: 43 14:34:38 -159.177939 0.0778 BFGS: 44 14:34:38 -159.177833 0.0871 BFGS: 45 14:34:39 -159.177478 0.1704 BFGS: 46 14:34:39 -159.177586 0.5059 BFGS: 47 14:34:39 -157.412885 40.7599 BFGS: 48 14:34:40 -159.180534 0.2769 BFGS: 49 14:34:40 -159.182959 0.3085 BFGS: 50 14:34:41 -159.191596 0.2572 BFGS: 51 14:34:41 -159.196555 0.3015 BFGS: 52 14:34:42 -159.200121 0.3514 BFGS: 53 14:34:43 -159.202446 0.4567 BFGS: 54 14:34:43 -159.206951 0.6207 BFGS: 55 14:34:43 -159.209486 0.5906 BFGS: 56 14:34:44 -159.090280 9.8929 BFGS: 57 14:34:44 -159.200394 0.8397 BFGS: 58 14:34:45 -159.229856 0.7107 BFGS: 59 14:34:45 -159.232733 0.5641 BFGS: 60 14:34:46 -159.233932 0.9436 BFGS: 61 14:34:46 -159.237802 0.0934 BFGS: 62 14:34:47 -159.238479 0.1341 BFGS: 63 14:34:47 -159.239003 0.1612 BFGS: 64 14:34:48 -159.239285 0.1090 BFGS: 65 14:34:49 -159.239925 0.0611 BFGS: 66 14:34:49 -159.240308 0.1145 BFGS: 67 14:34:49 -159.240973 0.1743 BFGS: 68 14:34:50 -159.241434 0.1483 BFGS: 69 14:34:50 -159.241758 0.0660 BFGS: 70 14:34:51 -159.242022 0.0481 BFGS: 71 14:34:51 -159.242374 0.0870 BFGS: 72 14:34:51 -159.242855 0.1058 BFGS: 73 14:34:52 -159.243391 0.0864 BFGS: 74 14:34:53 -159.243743 0.0359 BFGS: 75 14:34:53 -159.243715 0.0292 BFGS: 76 14:34:53 -159.243462 0.0384 BFGS: 77 14:34:54 -159.243247 0.0308 BFGS: 78 14:34:54 -159.243060 0.0194 BFGS: 79 14:34:54 -159.242850 0.0222 BFGS: 80 14:34:55 -159.242693 0.0519 BFGS: 81 14:34:55 -159.242804 0.0778 BFGS: 82 14:34:56 -159.243344 0.0675 BFGS: 83 14:34:56 -159.243948 0.0274 BFGS: 84 14:34:56 -159.244195 0.0037 BFGS: 85 14:34:57 -159.244245 0.0049 BFGS: 86 14:34:57 -159.244306 0.0122 BFGS: 87 14:34:58 -159.244409 0.0241 BFGS: 88 14:34:58 -159.244600 0.0427 BFGS: 89 14:34:58 -159.244953 0.0697 BFGS: 90 14:34:59 -159.245557 0.1034 BFGS: 91 14:34:59 -159.246381 0.1333 BFGS: 92 14:35:00 -159.247045 0.1309 BFGS: 93 14:35:00 -159.247317 0.0538 BFGS: 94 14:35:00 -159.247317 0.0093 BFGS: 95 14:35:01 -159.247260 0.0062 BFGS: 96 14:35:01 -159.247166 0.0048 BFGS: 97 14:35:01 -159.247095 0.0084 BFGS: 98 14:35:02 -159.246997 0.0175 BFGS: 99 14:35:02 -159.246908 0.0302 BFGS: 100 14:35:02 -159.246883 0.0421 BFGS: 101 14:35:03 -159.247027 0.0386 BFGS: 102 14:35:03 -159.247257 0.0201 BFGS: 103 14:35:04 -159.247399 0.0051 BFGS: 104 14:35:04 -159.247433 0.0005 BFGS: 105 14:35:04 -159.247434 0.0001 BFGS: 106 14:35:05 -159.247433 0.0000 BFGS: 107 14:35:05 -159.247433 0.0000 BFGS: 108 14:35:05 -159.247433 0.0000 BFGS: 109 14:35:05 -159.247433 0.0000 BFGS: 110 14:35:06 -159.247433 0.0000 BFGS: 111 14:35:06 -159.247433 0.0000 Minimization converged after 111 steps. Maximum force component: 6.623009946462727e-09 eV/Angstrom Maximum stress component: 8.44528454229061e-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([[4.886078713016678, -2.921547335312393e-19, -0.006144232311899357], [-4.607785920382384e-19, 8.552796933214614, -7.67444848300959e-18], [-4.67100052230538, -7.293425233715124e-18, 8.252185236981264]]) forces = [[ 1.45743749e-09 2.68204338e-10 -3.40128858e-10] [ 1.45743749e-09 -2.68204338e-10 -3.40128858e-10] [ 1.45743749e-09 2.68204338e-10 -3.40128858e-10] [ 1.45743749e-09 -2.68204338e-10 -3.40128858e-10] [ 1.97873342e-09 2.03622697e-09 1.58747033e-11] [ 1.97873342e-09 -2.03622697e-09 1.58747033e-11] [ 1.97873342e-09 2.03622697e-09 1.58747033e-11] [ 1.97873342e-09 -2.03622697e-09 1.58747033e-11] [-3.11486251e-10 -2.30277446e-09 -1.53184010e-09] [-3.11486251e-10 2.30277446e-09 -1.53184010e-09] [-3.11486251e-10 -2.30277446e-09 -1.53184010e-09] [-3.11486251e-10 2.30277446e-09 -1.53184010e-09] [-6.63921464e-10 -1.27680236e-09 2.58417041e-09] [-6.63921464e-10 1.27680236e-09 2.58417041e-09] [-6.63921464e-10 -1.27680236e-09 2.58417041e-09] [-6.63921464e-10 1.27680236e-09 2.58417041e-09] [-6.62300995e-09 3.69797946e-09 -9.94862466e-10] [-6.62300995e-09 -3.69797946e-09 -9.94862466e-10] [-6.62300995e-09 3.69797946e-09 -9.94862466e-10] [-6.62300995e-09 -3.69797946e-09 -9.94862466e-10] [ 4.16224020e-09 -3.04221653e-09 2.66782545e-10] [ 4.16224020e-09 3.04221653e-09 2.66782545e-10] [ 4.16224020e-09 -3.04221653e-09 2.66782545e-10] [ 4.16224020e-09 3.04221653e-09 2.66782545e-10]] stress = [ 8.44528454e-11 -3.41933588e-11 1.22436424e-11 2.67391756e-30 3.07394974e-11 7.81914426e-30] energy per atom = -6.539296611795013 =============================================== ==== 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 14:35:12 -143.720925 12.3391 BFGS: 1 14:35:12 -146.426720 9.1418 BFGS: 2 14:35:12 -148.852996 9.4852 BFGS: 3 14:35:13 -151.571268 10.4801 BFGS: 4 14:35:13 -150.828496 20.9336 BFGS: 5 14:35:14 -152.631202 10.2623 BFGS: 6 14:35:14 -153.581395 3.5736 BFGS: 7 14:35:14 -153.871204 3.3920 BFGS: 8 14:35:14 -154.077108 3.1581 BFGS: 9 14:35:14 -154.239092 2.9486 BFGS: 10 14:35:14 -154.372830 2.7619 BFGS: 11 14:35:14 -154.489955 2.5917 BFGS: 12 14:35:14 -154.598268 2.4319 BFGS: 13 14:35:15 -154.702600 2.2744 BFGS: 14 14:35:15 -154.805354 2.1112 BFGS: 15 14:35:15 -154.907161 1.9346 BFGS: 16 14:35:15 -155.006629 1.7381 BFGS: 17 14:35:15 -155.103698 1.5174 BFGS: 18 14:35:15 -155.196061 1.2699 BFGS: 19 14:35:15 -155.281667 1.1177 BFGS: 20 14:35:15 -155.360806 1.1016 BFGS: 21 14:35:15 -155.431167 1.2093 BFGS: 22 14:35:15 -155.498812 1.4474 BFGS: 23 14:35:15 -155.572549 1.7351 BFGS: 24 14:35:15 -155.666547 1.9464 BFGS: 25 14:35:15 -155.792181 2.0763 BFGS: 26 14:35:15 -155.900749 1.8753 BFGS: 27 14:35:15 -155.984412 1.5630 BFGS: 28 14:35:16 -156.049714 1.2880 BFGS: 29 14:35:16 -156.108838 1.0566 BFGS: 30 14:35:16 -156.166479 0.8517 BFGS: 31 14:35:16 -156.221638 0.8273 BFGS: 32 14:35:16 -156.276224 0.9164 BFGS: 33 14:35:17 -156.339041 0.9381 BFGS: 34 14:35:17 -156.415013 0.8175 BFGS: 35 14:35:17 -156.521244 0.5978 BFGS: 36 14:35:17 -156.575564 1.6613 BFGS: 37 14:35:17 -156.606895 0.4422 BFGS: 38 14:35:18 -156.624607 0.3938 BFGS: 39 14:35:18 -156.645788 1.0580 BFGS: 40 14:35:18 -156.658587 0.7072 BFGS: 41 14:35:18 -156.673655 0.5486 BFGS: 42 14:35:19 -156.681777 0.3987 BFGS: 43 14:35:19 -156.706768 0.2595 BFGS: 44 14:35:19 -156.721019 0.2874 BFGS: 45 14:35:19 -156.728449 0.3503 BFGS: 46 14:35:20 -156.733330 0.4567 BFGS: 47 14:35:20 -156.737775 0.4579 BFGS: 48 14:35:20 -156.743232 0.4131 BFGS: 49 14:35:20 -156.749995 0.2703 BFGS: 50 14:35:21 -156.754005 0.2599 BFGS: 51 14:35:21 -156.759303 0.1980 BFGS: 52 14:35:21 -156.764621 0.1391 BFGS: 53 14:35:22 -156.769098 0.2354 BFGS: 54 14:35:22 -156.772539 0.1879 BFGS: 55 14:35:22 -156.773930 0.1296 BFGS: 56 14:35:23 -156.776152 0.1054 BFGS: 57 14:35:23 -156.778217 0.1465 BFGS: 58 14:35:23 -156.780101 0.1278 BFGS: 59 14:35:24 -156.780881 0.1767 BFGS: 60 14:35:24 -156.781034 0.0975 BFGS: 61 14:35:24 -156.779789 0.1029 BFGS: 62 14:35:25 -156.779119 0.0419 BFGS: 63 14:35:25 -156.778445 0.0659 BFGS: 64 14:35:25 -156.779282 0.0600 BFGS: 65 14:35:26 -156.779497 0.0460 BFGS: 66 14:35:26 -156.779789 0.0399 BFGS: 67 14:35:26 -156.780157 0.0307 BFGS: 68 14:35:26 -156.780800 0.0660 BFGS: 69 14:35:27 -156.781747 0.0870 BFGS: 70 14:35:27 -156.782676 0.0983 BFGS: 71 14:35:27 -156.782943 0.0841 BFGS: 72 14:35:28 -156.782755 0.0591 BFGS: 73 14:35:28 -156.782754 0.0382 BFGS: 74 14:35:28 -156.782824 0.0235 BFGS: 75 14:35:28 -156.783027 0.0174 BFGS: 76 14:35:28 -156.783265 0.0244 BFGS: 77 14:35:29 -156.783496 0.0292 BFGS: 78 14:35:29 -156.783686 0.0393 BFGS: 79 14:35:29 -156.783729 0.0323 BFGS: 80 14:35:30 -156.783644 0.0178 BFGS: 81 14:35:30 -156.783485 0.0127 BFGS: 82 14:35:30 -156.783459 0.0102 BFGS: 83 14:35:31 -156.783500 0.0086 BFGS: 84 14:35:31 -156.783548 0.0038 BFGS: 85 14:35:31 -156.783600 0.0036 BFGS: 86 14:35:31 -156.783598 0.0037 BFGS: 87 14:35:32 -156.783602 0.0044 BFGS: 88 14:35:32 -156.783600 0.0046 BFGS: 89 14:35:32 -156.783533 0.0124 BFGS: 90 14:35:32 -156.783399 0.0170 BFGS: 91 14:35:33 -156.783179 0.0138 BFGS: 92 14:35:33 -156.783064 0.0052 BFGS: 93 14:35:33 -156.783057 0.0009 BFGS: 94 14:35:33 -156.783066 0.0009 BFGS: 95 14:35:34 -156.783070 0.0008 BFGS: 96 14:35:34 -156.783081 0.0008 BFGS: 97 14:35:34 -156.783096 0.0010 BFGS: 98 14:35:34 -156.783124 0.0015 BFGS: 99 14:35:35 -156.783159 0.0018 BFGS: 100 14:35:35 -156.783184 0.0015 BFGS: 101 14:35:35 -156.783178 0.0006 BFGS: 102 14:35:35 -156.783163 0.0002 BFGS: 103 14:35:36 -156.783158 0.0001 BFGS: 104 14:35:36 -156.783158 0.0000 BFGS: 105 14:35:36 -156.783158 0.0000 BFGS: 106 14:35:36 -156.783158 0.0000 BFGS: 107 14:35:37 -156.783158 0.0000 BFGS: 108 14:35:37 -156.783158 0.0000 BFGS: 109 14:35:37 -156.783158 0.0000 Minimization converged after 109 steps. Maximum force component: 9.793059554623197e-09 eV/Angstrom Maximum stress component: 4.5348969496626803e-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([[7.042800377848654, -1.222123308230829e-19, -0.029064655001184513], [-1.8861549919036623e-19, 8.136215060803538, -2.1021950932417416e-18], [0.8925494374370876, -1.0589334995967022e-18, 5.527999181802565]]) forces = [[-4.18558511e-09 -1.02925397e-10 -2.09941274e-09] [-4.18558511e-09 1.02925397e-10 -2.09941274e-09] [-4.18558511e-09 -1.02925397e-10 -2.09941274e-09] [-4.18558511e-09 1.02925397e-10 -2.09941274e-09] [ 4.18984303e-09 -1.72175527e-10 9.21437971e-10] [ 4.18984303e-09 1.72175527e-10 9.21437971e-10] [ 4.18984303e-09 -1.72175527e-10 9.21437971e-10] [ 4.18984303e-09 1.72175527e-10 9.21437971e-10] [-4.44248798e-10 1.98857603e-09 -9.62322945e-10] [-4.44248798e-10 -1.98857603e-09 -9.62322945e-10] [-4.44248798e-10 1.98857603e-09 -9.62322945e-10] [-4.44248798e-10 -1.98857603e-09 -9.62322945e-10] [ 2.23451799e-09 5.32561912e-09 1.74985470e-09] [ 2.23451799e-09 -5.32561912e-09 1.74985470e-09] [ 2.23451799e-09 5.32561912e-09 1.74985470e-09] [ 2.23451799e-09 -5.32561912e-09 1.74985470e-09] [-8.22774612e-10 -9.79305955e-09 -7.72221193e-10] [-8.22774612e-10 9.79305955e-09 -7.72221193e-10] [-8.22774612e-10 -9.79305955e-09 -7.72221193e-10] [-8.22774612e-10 9.79305955e-09 -7.72221193e-10] [-9.71751139e-10 -3.32839438e-09 1.16266574e-09] [-9.71751139e-10 3.32839438e-09 1.16266574e-09] [-9.71751139e-10 -3.32839438e-09 1.16266574e-09] [-9.71751139e-10 3.32839438e-09 1.16266574e-09]] stress = [ 5.06253055e-11 -6.21092547e-11 -4.53489695e-10 6.79155556e-26 -6.27866914e-11 9.40636713e-27] energy per atom = -6.436618466857603 =============================================== 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