element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g Parameter names: ['a', 'c/a', '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: 1 Parameter values for parameter set 0: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 17:26:46 -300.776195 3.800348 BFGS: 1 17:26:46 -299.111687 34.365705 BFGS: 2 17:26:47 -303.022857 2.035492 BFGS: 3 17:26:47 -303.446252 2.173494 BFGS: 4 17:26:48 -304.147618 2.085195 BFGS: 5 17:26:49 -304.718575 1.497362 BFGS: 6 17:26:50 -305.028872 1.122161 BFGS: 7 17:26:50 -305.169306 1.342863 BFGS: 8 17:26:51 -305.838054 6.315587 BFGS: 9 17:26:52 -306.292845 9.550869 BFGS: 10 17:26:52 -307.544712 2.793934 BFGS: 11 17:26:53 -305.868021 7.100713 BFGS: 12 17:26:53 -307.596120 3.792315 BFGS: 13 17:26:54 -306.873264 4.775239 BFGS: 14 17:26:54 -307.529495 4.516599 BFGS: 15 17:26:54 -304.897158 2.132456 BFGS: 16 17:26:55 -305.548185 4.808562 BFGS: 17 17:26:55 -307.377281 2.047759 BFGS: 18 17:26:56 -306.185454 10.774569 BFGS: 19 17:26:56 -307.077075 11.436876 BFGS: 20 17:26:56 -307.717383 2.024593 BFGS: 21 17:26:56 -307.745220 1.084028 BFGS: 22 17:26:57 -307.767296 0.677631 BFGS: 23 17:26:57 -307.845611 0.873660 BFGS: 24 17:26:58 -307.912898 1.480321 BFGS: 25 17:26:58 -307.977997 1.741337 BFGS: 26 17:26:59 -308.040185 1.775444 BFGS: 27 17:26:59 -308.079500 1.871863 BFGS: 28 17:27:00 -308.140820 1.515887 BFGS: 29 17:27:00 -308.189080 1.151545 BFGS: 30 17:27:00 -308.228259 0.768875 BFGS: 31 17:27:01 -308.259211 0.470201 BFGS: 32 17:27:01 -308.284617 0.476572 BFGS: 33 17:27:02 -308.306297 0.466849 BFGS: 34 17:27:02 -308.325191 0.453054 BFGS: 35 17:27:03 -308.342829 0.432913 BFGS: 36 17:27:03 -308.359918 0.468249 BFGS: 37 17:27:03 -308.376836 0.526696 BFGS: 38 17:27:03 -308.393724 0.549905 BFGS: 39 17:27:04 -308.410589 0.539017 BFGS: 40 17:27:04 -308.427244 0.493408 BFGS: 41 17:27:04 -308.443589 0.430654 BFGS: 42 17:27:04 -308.459442 0.472636 BFGS: 43 17:27:04 -308.474410 0.511677 BFGS: 44 17:27:04 -308.488147 0.541450 BFGS: 45 17:27:04 -308.496408 0.534786 BFGS: 46 17:27:05 -308.504833 0.493277 BFGS: 47 17:27:05 -308.510817 0.436857 BFGS: 48 17:27:05 -308.517199 0.374497 BFGS: 49 17:27:06 -308.526922 0.326254 BFGS: 50 17:27:06 -308.539204 0.377204 BFGS: 51 17:27:06 -308.551174 0.401036 BFGS: 52 17:27:07 -308.563473 0.403004 BFGS: 53 17:27:07 -308.576171 0.393694 BFGS: 54 17:27:07 -308.588873 0.371540 BFGS: 55 17:27:07 -308.601457 0.342823 BFGS: 56 17:27:08 -308.613638 0.304995 BFGS: 57 17:27:08 -308.625201 0.263752 BFGS: 58 17:27:08 -308.635859 0.220634 BFGS: 59 17:27:08 -308.645436 0.178584 BFGS: 60 17:27:09 -308.653757 0.129357 BFGS: 61 17:27:09 -308.660524 0.088695 BFGS: 62 17:27:09 -308.665569 0.083231 BFGS: 63 17:27:09 -308.669047 0.120488 BFGS: 64 17:27:10 -308.670397 0.162847 BFGS: 65 17:27:10 -308.672262 0.156399 BFGS: 66 17:27:10 -308.674249 0.157799 BFGS: 67 17:27:11 -308.675052 0.143326 BFGS: 68 17:27:11 -308.675190 0.137782 BFGS: 69 17:27:11 -308.675588 0.132749 BFGS: 70 17:27:12 -308.676242 0.134359 BFGS: 71 17:27:12 -308.677341 0.141421 BFGS: 72 17:27:12 -308.678660 0.148563 BFGS: 73 17:27:13 -308.680198 0.150928 BFGS: 74 17:27:13 -308.681644 0.145083 BFGS: 75 17:27:13 -308.682628 0.132921 BFGS: 76 17:27:13 -308.683147 0.121489 BFGS: 77 17:27:14 -308.683462 0.115597 BFGS: 78 17:27:14 -308.683805 0.117711 BFGS: 79 17:27:14 -308.684249 0.126019 BFGS: 80 17:27:15 -308.684774 0.133454 BFGS: 81 17:27:15 -308.685312 0.136189 BFGS: 82 17:27:15 -308.685848 0.133902 BFGS: 83 17:27:16 -308.686202 0.127551 BFGS: 84 17:27:16 -308.686305 0.121282 BFGS: 85 17:27:16 -308.686309 0.117805 BFGS: 86 17:27:17 -308.686342 0.116333 BFGS: 87 17:27:17 -308.686498 0.116781 BFGS: 88 17:27:17 -308.686731 0.118084 BFGS: 89 17:27:18 -308.687179 0.119860 BFGS: 90 17:27:18 -308.687571 0.119273 BFGS: 91 17:27:18 -308.687796 0.116955 BFGS: 92 17:27:18 -308.687839 0.114025 BFGS: 93 17:27:19 -308.687841 0.113012 BFGS: 94 17:27:19 -308.687715 0.113269 BFGS: 95 17:27:19 -308.687628 0.115323 BFGS: 96 17:27:19 -308.687652 0.117457 BFGS: 97 17:27:20 -308.687772 0.118655 BFGS: 98 17:27:20 -308.687909 0.118061 BFGS: 99 17:27:20 -308.688040 0.116340 BFGS: 100 17:27:20 -308.688151 0.113830 BFGS: 101 17:27:21 -308.688233 0.110873 BFGS: 102 17:27:21 -308.688242 0.109188 BFGS: 103 17:27:21 -308.688200 0.109433 BFGS: 104 17:27:21 -308.688161 0.110422 BFGS: 105 17:27:22 -308.688132 0.111535 BFGS: 106 17:27:22 -308.688119 0.112274 BFGS: 107 17:27:22 -308.688109 0.112985 BFGS: 108 17:27:22 -308.688109 0.113154 BFGS: 109 17:27:23 -308.688110 0.113602 BFGS: 110 17:27:23 -308.688111 0.113812 BFGS: 111 17:27:23 -308.688117 0.114356 BFGS: 112 17:27:24 -308.688127 0.115052 BFGS: 113 17:27:24 -308.688146 0.116233 BFGS: 114 17:27:24 -308.688181 0.118049 BFGS: 115 17:27:24 -308.688250 0.120951 BFGS: 116 17:27:25 -308.688390 0.125470 BFGS: 117 17:27:25 -308.688690 0.132374 BFGS: 118 17:27:26 -308.689356 0.142336 BFGS: 119 17:27:26 -308.690856 0.154927 BFGS: 120 17:27:26 -308.693412 0.162518 BFGS: 121 17:27:26 -308.696831 0.161204 BFGS: 122 17:27:27 -308.701171 0.168009 BFGS: 123 17:27:27 -308.706243 0.155841 BFGS: 124 17:27:27 -308.711057 0.114501 BFGS: 125 17:27:27 -308.712558 0.051356 BFGS: 126 17:27:28 -308.712660 0.020672 BFGS: 127 17:27:28 -308.712659 0.001318 BFGS: 128 17:27:28 -308.712661 0.000430 BFGS: 129 17:27:28 -308.712662 0.000079 BFGS: 130 17:27:29 -308.712661 0.000024 BFGS: 131 17:27:29 -308.712661 0.000003 BFGS: 132 17:27:29 -308.712661 0.000001 BFGS: 133 17:27:29 -308.712661 0.000000 BFGS: 134 17:27:30 -308.712661 0.000000 BFGS: 135 17:27:30 -308.712661 0.000000 BFGS: 136 17:27:30 -308.712661 0.000000 Minimization converged after 136 steps. Maximum force component: 5.3220177237678804e-09 eV/Angstrom Maximum stress component: 8.238322221373263e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 7.06902055e-01 5.00000000e-01] [5.00000000e-01 2.93097945e-01 5.00000000e-01] [7.93097945e-01 1.00000000e+00 5.00000000e-01] [2.06902055e-01 1.94533278e-12 5.00000000e-01] [1.94511074e-12 7.93097945e-01 5.00000000e-01] [1.00000000e+00 2.06902055e-01 5.00000000e-01] [7.06902055e-01 5.00000000e-01 5.00000000e-01] [2.93097945e-01 5.00000000e-01 5.00000000e-01] [8.30904237e-01 1.69095763e-01 8.96650636e-01] [1.69095763e-01 8.30904237e-01 8.96650636e-01] [3.30904237e-01 3.30904237e-01 8.96650636e-01] [6.69095763e-01 6.69095763e-01 8.96650636e-01] [6.69095763e-01 3.30904237e-01 1.03349364e-01] [3.30904237e-01 6.69095763e-01 1.03349364e-01] [1.69095763e-01 1.69095763e-01 1.03349364e-01] [8.30904237e-01 8.30904237e-01 1.03349364e-01] [5.00000000e-01 8.18954430e-01 6.29591502e-12] [5.00000000e-01 1.81045570e-01 6.29591481e-12] [6.81045570e-01 4.50835963e-14 6.29591808e-12] [3.18954430e-01 1.00000000e+00 6.29591528e-12] [1.00000000e+00 6.81045570e-01 1.00000000e+00] [4.53101862e-14 3.18954430e-01 1.00000000e+00] [8.18954430e-01 5.00000000e-01 1.00000000e+00] [1.81045570e-01 5.00000000e-01 1.00000000e+00] [6.53041361e-01 1.53041361e-01 5.00000000e-01] [3.46958639e-01 8.46958639e-01 5.00000000e-01] [3.46958639e-01 1.53041361e-01 5.00000000e-01] [6.53041361e-01 8.46958639e-01 5.00000000e-01] [8.46958639e-01 3.46958639e-01 5.00000000e-01] [1.53041361e-01 6.53041361e-01 5.00000000e-01] [1.53041361e-01 3.46958639e-01 5.00000000e-01] [8.46958639e-01 6.53041361e-01 5.00000000e-01] [5.88395148e-01 7.64726667e-01 7.49797713e-01] [4.11604852e-01 2.35273333e-01 7.49797713e-01] [7.35273333e-01 8.83951478e-02 7.49797713e-01] [2.64726667e-01 9.11604852e-01 7.49797713e-01] [9.11604852e-01 7.35273333e-01 2.50202287e-01] [8.83951478e-02 2.64726667e-01 2.50202287e-01] [7.64726667e-01 4.11604852e-01 2.50202287e-01] [2.35273333e-01 5.88395148e-01 2.50202287e-01] [5.88395148e-01 2.35273333e-01 2.50202287e-01] [4.11604852e-01 7.64726667e-01 2.50202287e-01] [2.64726667e-01 8.83951478e-02 2.50202287e-01] [7.35273333e-01 9.11604852e-01 2.50202287e-01] [9.11604852e-01 2.64726667e-01 7.49797713e-01] [8.83951478e-02 7.35273333e-01 7.49797713e-01] [2.35273333e-01 4.11604852e-01 7.49797713e-01] [7.64726667e-01 5.88395148e-01 7.49797713e-01]] cellpar = Cell([[11.84467471290996, -1.3542376885586815e-12, 4.525262996123422e-31], [1.3542376885586813e-12, 11.844674712909958, -1.361153215209047e-18], [-2.217984279331026e-31, -5.415714807583789e-19, 4.169104316934418]]) forces = [[ 4.58643908e-10 -9.58022277e-11 2.46752428e-10] [-4.58643908e-10 9.58022277e-11 2.46752428e-10] [ 9.58022277e-11 4.58643908e-10 2.46752428e-10] [-9.58022277e-11 -4.58643908e-10 2.46752428e-10] [-4.58643908e-10 9.58022277e-11 -2.46752428e-10] [ 4.58643908e-10 -9.58022277e-11 -2.46752428e-10] [-9.58022277e-11 -4.58643908e-10 -2.46752428e-10] [ 9.58022277e-11 4.58643908e-10 -2.46752428e-10] [ 4.58606716e-11 -8.50660980e-11 1.95317943e-10] [-4.58606716e-11 8.50660980e-11 1.95317943e-10] [ 8.50660980e-11 4.58606716e-11 1.95317943e-10] [-8.50660980e-11 -4.58606716e-11 1.95317943e-10] [-4.58606716e-11 8.50660980e-11 -1.95317943e-10] [ 4.58606716e-11 -8.50660980e-11 -1.95317943e-10] [-8.50660980e-11 -4.58606716e-11 -1.95317943e-10] [ 8.50660980e-11 4.58606716e-11 -1.95317943e-10] [ 1.57582291e-10 -3.32835102e-11 3.87292557e-11] [-1.57582291e-10 3.32835102e-11 3.87292557e-11] [ 3.32835102e-11 1.57582291e-10 3.87292557e-11] [-3.32835102e-11 -1.57582291e-10 3.87292557e-11] [-1.57582291e-10 3.32835102e-11 -3.87292557e-11] [ 1.57582291e-10 -3.32835102e-11 -3.87292557e-11] [-3.32835102e-11 -1.57582291e-10 -3.87292557e-11] [ 3.32835102e-11 1.57582291e-10 -3.87292557e-11] [-4.95856036e-11 -5.91208146e-11 1.07030596e-10] [ 4.95856036e-11 5.91208146e-11 1.07030596e-10] [ 5.91208146e-11 -4.95856036e-11 1.07030596e-10] [-5.91208146e-11 4.95856036e-11 1.07030596e-10] [ 4.95856036e-11 5.91208146e-11 -1.07030596e-10] [-4.95856036e-11 -5.91208146e-11 -1.07030596e-10] [-5.91208146e-11 4.95856036e-11 -1.07030596e-10] [ 5.91208146e-11 -4.95856036e-11 -1.07030596e-10] [-5.32201772e-09 1.80353797e-09 -3.97611099e-09] [ 5.32201772e-09 -1.80353797e-09 -3.97611099e-09] [-1.80353797e-09 -5.32201772e-09 -3.97611099e-09] [ 1.80353797e-09 5.32201772e-09 -3.97611099e-09] [ 5.32201772e-09 -1.80353797e-09 3.97611099e-09] [-5.32201772e-09 1.80353797e-09 3.97611099e-09] [ 1.80353797e-09 5.32201772e-09 3.97611099e-09] [-1.80353797e-09 -5.32201772e-09 3.97611099e-09] [-4.68751299e-09 -1.90102236e-09 3.36823401e-09] [ 4.68751299e-09 1.90102236e-09 3.36823401e-09] [ 1.90102236e-09 -4.68751299e-09 3.36823401e-09] [-1.90102236e-09 4.68751299e-09 3.36823401e-09] [ 4.68751299e-09 1.90102236e-09 -3.36823401e-09] [-4.68751299e-09 -1.90102236e-09 -3.36823401e-09] [-1.90102236e-09 4.68751299e-09 -3.36823401e-09] [ 1.90102236e-09 -4.68751299e-09 -3.36823401e-09]] stress = [-1.66879948e-11 -1.66879948e-11 8.23832222e-11 -1.33358968e-29 9.58486022e-31 -3.66641122e-40] energy per atom = -6.335507156494576 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_85_4g_2g, while relaxed is A2B_tP48_125_iklm_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.