element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_82_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8464', '0.57415446', '0.7098581', '0.73062541', '0.53483226', '0.50330805', '0.79536838', '0.17467696', '0.17694735', '0.32452774', '0.76675232'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.7098581 0.23062541 0.28483226] [0.50330805 0.29536838 0.92467696] [0.67694735 0.32452774 0.01675232]] spacegroup = 82 cell = [[8.8464, 0, 0], [0, 8.8464, 0], [0, 0, 5.0792]] ========================================= Step Time Energy fmax BFGS: 0 15:08:22 -156.778070 0.342289 BFGS: 1 15:08:22 -156.798557 0.322963 BFGS: 2 15:08:22 -156.816813 0.314731 BFGS: 3 15:08:22 -156.829709 0.325932 BFGS: 4 15:08:23 -156.867082 0.311831 BFGS: 5 15:08:23 -156.892805 0.394799 BFGS: 6 15:08:23 -156.930603 0.447542 BFGS: 7 15:08:23 -156.970901 0.476651 BFGS: 8 15:08:23 -157.014856 0.384818 BFGS: 9 15:08:24 -157.054519 0.406009 BFGS: 10 15:08:24 -157.094916 0.422688 BFGS: 11 15:08:25 -157.136125 0.434769 BFGS: 12 15:08:25 -157.178123 0.443327 BFGS: 13 15:08:26 -157.220950 0.449469 BFGS: 14 15:08:27 -157.264829 0.530163 BFGS: 15 15:08:27 -157.310900 0.637285 BFGS: 16 15:08:28 -157.367040 0.554297 BFGS: 17 15:08:28 -157.405206 0.612730 BFGS: 18 15:08:29 -157.456686 0.818088 BFGS: 19 15:08:29 -157.512442 0.489702 BFGS: 20 15:08:30 -157.559844 0.504412 BFGS: 21 15:08:30 -157.605392 0.495922 BFGS: 22 15:08:31 -157.645288 0.482018 BFGS: 23 15:08:32 -157.680299 0.462441 BFGS: 24 15:08:32 -157.711074 0.437389 BFGS: 25 15:08:33 -157.738137 0.406372 BFGS: 26 15:08:33 -157.761820 0.369206 BFGS: 27 15:08:34 -157.782275 0.324566 BFGS: 28 15:08:34 -157.799416 0.271643 BFGS: 29 15:08:35 -157.813005 0.204977 BFGS: 30 15:08:35 -157.821090 0.146534 BFGS: 31 15:08:36 -157.825601 0.117541 BFGS: 32 15:08:36 -157.830012 0.117639 BFGS: 33 15:08:36 -157.832260 0.100077 BFGS: 34 15:08:37 -157.835222 0.322248 BFGS: 35 15:08:37 -157.841423 0.103569 BFGS: 36 15:08:38 -157.849312 0.392059 BFGS: 37 15:08:38 -157.856582 0.441843 BFGS: 38 15:08:38 -157.864148 0.415650 BFGS: 39 15:08:39 -157.870512 0.396463 BFGS: 40 15:08:39 -157.876192 0.325254 BFGS: 41 15:08:40 -157.881239 0.219357 BFGS: 42 15:08:40 -157.885721 0.103939 BFGS: 43 15:08:40 -157.889774 0.118134 BFGS: 44 15:08:41 -157.893572 0.157783 BFGS: 45 15:08:41 -157.897288 0.247454 BFGS: 46 15:08:42 -157.901054 0.320091 BFGS: 47 15:08:42 -157.904952 0.373779 BFGS: 48 15:08:43 -157.909016 0.407512 BFGS: 49 15:08:44 -157.913236 0.418512 BFGS: 50 15:08:44 -157.917544 0.397586 BFGS: 51 15:08:45 -157.921555 0.383816 BFGS: 52 15:08:45 -157.925408 0.339154 BFGS: 53 15:08:45 -157.927361 0.216783 BFGS: 54 15:08:46 -157.929097 0.080914 BFGS: 55 15:08:46 -157.929601 0.082138 BFGS: 56 15:08:46 -157.929949 0.084127 BFGS: 57 15:08:47 -157.930050 0.081388 BFGS: 58 15:08:47 -157.930247 0.080072 BFGS: 59 15:08:48 -157.930280 0.091672 BFGS: 60 15:08:48 -157.930350 0.100124 BFGS: 61 15:08:49 -157.930470 0.078819 BFGS: 62 15:08:49 -157.930634 0.056107 BFGS: 63 15:08:50 -157.930788 0.054428 BFGS: 64 15:08:50 -157.931005 0.052528 BFGS: 65 15:08:50 -157.931232 0.051713 BFGS: 66 15:08:51 -157.931385 0.058591 BFGS: 67 15:08:51 -157.931409 0.062524 BFGS: 68 15:08:51 -157.931375 0.090378 BFGS: 69 15:08:52 -157.931354 0.125582 BFGS: 70 15:08:52 -157.931414 0.135248 BFGS: 71 15:08:53 -157.931604 0.092889 BFGS: 72 15:08:53 -157.931845 0.025230 BFGS: 73 15:08:53 -157.932022 0.019777 BFGS: 74 15:08:54 -157.932179 0.043065 BFGS: 75 15:08:54 -157.932396 0.061319 BFGS: 76 15:08:54 -157.932575 0.054914 BFGS: 77 15:08:55 -157.932599 0.021968 BFGS: 78 15:08:55 -157.932535 0.014220 BFGS: 79 15:08:56 -157.932491 0.020830 BFGS: 80 15:08:56 -157.932441 0.036342 BFGS: 81 15:08:56 -157.932388 0.058318 BFGS: 82 15:08:57 -157.932369 0.085496 BFGS: 83 15:08:57 -157.932469 0.104396 BFGS: 84 15:08:57 -157.932749 0.088549 BFGS: 85 15:08:57 -157.933094 0.038082 BFGS: 86 15:08:58 -157.933277 0.004202 BFGS: 87 15:08:58 -157.933306 0.000273 BFGS: 88 15:08:59 -157.933306 0.000071 BFGS: 89 15:08:59 -157.933306 0.000008 BFGS: 90 15:09:00 -157.933306 0.000002 BFGS: 91 15:09:00 -157.933306 0.000000 BFGS: 92 15:09:01 -157.933306 0.000000 BFGS: 93 15:09:01 -157.933306 0.000000 Minimization converged after 93 steps. Maximum force component: 6.0840379933575864e-09 eV/Angstrom Maximum stress component: 5.996633941518016e-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 = [[6.98051453e-01 1.98051453e-01 2.50000000e-01] [3.01948547e-01 8.01948547e-01 2.50000000e-01] [1.98051453e-01 3.01948547e-01 7.50000000e-01] [8.01948547e-01 6.98051453e-01 7.50000000e-01] [1.98051453e-01 6.98051453e-01 7.50000000e-01] [8.01948547e-01 3.01948547e-01 7.50000000e-01] [6.98051453e-01 8.01948547e-01 2.50000000e-01] [3.01948547e-01 1.98051453e-01 2.50000000e-01] [5.00000000e-01 3.08480623e-01 8.61387144e-01] [5.00000000e-01 6.91519377e-01 8.61387144e-01] [3.08480623e-01 5.00000000e-01 1.38612856e-01] [6.91519377e-01 5.00000000e-01 1.38612856e-01] [1.88923204e-11 8.08480623e-01 3.61387144e-01] [1.00000000e+00 1.91519377e-01 3.61387144e-01] [8.08480623e-01 1.00000000e+00 6.38612856e-01] [1.91519377e-01 1.88921249e-11 6.38612856e-01] [6.72208117e-01 3.27791883e-01 1.56587966e-11] [3.27791883e-01 6.72208117e-01 1.56587966e-11] [3.27791883e-01 3.27791883e-01 1.00000000e+00] [6.72208117e-01 6.72208117e-01 1.00000000e+00] [1.72208117e-01 8.27791883e-01 5.00000000e-01] [8.27791883e-01 1.72208117e-01 5.00000000e-01] [8.27791883e-01 8.27791883e-01 5.00000000e-01] [1.72208117e-01 1.72208117e-01 5.00000000e-01]] cellpar = Cell([[8.488308137987394, -4.4605370256312e-17, -1.7891325832006613e-35], [4.460537025631199e-17, 8.488308137987392, 8.161976965769921e-20], [-1.3550416198030016e-36, 4.874025022809669e-20, 4.64185237806384]]) forces = [[ 2.04809565e-09 -1.40080118e-09 2.08237533e-09] [-2.04809565e-09 1.40080118e-09 2.08237533e-09] [-1.40080118e-09 -2.04809565e-09 -2.08237533e-09] [ 1.40080118e-09 2.04809565e-09 -2.08237533e-09] [ 2.04809565e-09 -1.40080118e-09 2.08237533e-09] [-2.04809565e-09 1.40080118e-09 2.08237533e-09] [-1.40080118e-09 -2.04809565e-09 -2.08237533e-09] [ 1.40080118e-09 2.04809565e-09 -2.08237533e-09] [-2.49478959e-09 -3.51619232e-10 5.14740614e-10] [ 2.49478959e-09 3.51619232e-10 5.14740614e-10] [-3.51619232e-10 2.49478959e-09 -5.14740614e-10] [ 3.51619232e-10 -2.49478959e-09 -5.14740614e-10] [-2.49478959e-09 -3.51619232e-10 5.14740614e-10] [ 2.49478959e-09 3.51619232e-10 5.14740614e-10] [-3.51619232e-10 2.49478959e-09 -5.14740614e-10] [ 3.51619232e-10 -2.49478959e-09 -5.14740614e-10] [-2.93586469e-09 6.08403799e-09 -1.96578416e-10] [ 2.93586469e-09 -6.08403799e-09 -1.96578416e-10] [ 6.08403799e-09 2.93586469e-09 1.96578416e-10] [-6.08403799e-09 -2.93586469e-09 1.96578416e-10] [-2.93586469e-09 6.08403799e-09 -1.96578416e-10] [ 2.93586469e-09 -6.08403799e-09 -1.96578416e-10] [ 6.08403799e-09 2.93586469e-09 1.96578416e-10] [-6.08403799e-09 -2.93586469e-09 1.96578416e-10]] stress = [ 5.99663394e-11 5.99663394e-11 -4.84388122e-11 -6.76355253e-30 2.17075551e-47 1.52021300e-44] energy per atom = -6.484547775330909 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI24_82_2g_g, while relaxed is A2B_tI24_119_hi_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.