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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 15:06:59 -158.210332 0.7441 BFGS: 1 15:06:59 -158.299491 0.7115 BFGS: 2 15:06:59 -158.525942 0.4645 BFGS: 3 15:06:59 -158.567715 0.4063 BFGS: 4 15:06:59 -158.632341 0.3848 BFGS: 5 15:06:59 -158.710940 0.4318 BFGS: 6 15:07:00 -158.779894 0.3713 BFGS: 7 15:07:00 -158.812113 0.3085 BFGS: 8 15:07:00 -158.898539 0.3059 BFGS: 9 15:07:00 -158.941742 0.2461 BFGS: 10 15:07:00 -158.979057 0.1943 BFGS: 11 15:07:00 -159.002398 0.1434 BFGS: 12 15:07:00 -159.024963 0.2277 BFGS: 13 15:07:00 -159.031530 0.2321 BFGS: 14 15:07:00 -159.055633 0.2437 BFGS: 15 15:07:00 -159.057311 0.3361 BFGS: 16 15:07:00 -159.081870 0.4262 BFGS: 17 15:07:00 -159.111096 0.4422 BFGS: 18 15:07:00 -159.141681 0.4326 BFGS: 19 15:07:00 -159.171285 0.4018 BFGS: 20 15:07:00 -159.198719 0.3605 BFGS: 21 15:07:00 -159.223080 0.3085 BFGS: 22 15:07:00 -159.243784 0.2500 BFGS: 23 15:07:00 -159.260253 0.1836 BFGS: 24 15:07:00 -159.273544 0.1364 BFGS: 25 15:07:00 -159.283618 0.1237 BFGS: 26 15:07:00 -159.285504 0.1308 BFGS: 27 15:07:00 -159.288170 0.1341 BFGS: 28 15:07:01 -159.290330 0.1394 BFGS: 29 15:07:01 -159.292746 0.1356 BFGS: 30 15:07:01 -159.293636 0.1296 BFGS: 31 15:07:01 -159.294999 0.1193 BFGS: 32 15:07:01 -159.297612 0.1467 BFGS: 33 15:07:01 -159.302550 0.2148 BFGS: 34 15:07:01 -159.307295 0.2391 BFGS: 35 15:07:01 -159.312343 0.2401 BFGS: 36 15:07:01 -159.317353 0.2260 BFGS: 37 15:07:02 -159.322094 0.2015 BFGS: 38 15:07:02 -159.326242 0.1694 BFGS: 39 15:07:03 -159.329581 0.1319 BFGS: 40 15:07:03 -159.331902 0.0905 BFGS: 41 15:07:04 -159.333079 0.0467 BFGS: 42 15:07:05 -159.333198 0.0346 BFGS: 43 15:07:05 -159.330928 0.0537 BFGS: 44 15:07:05 -159.332491 0.0251 BFGS: 45 15:07:06 -159.332547 0.0116 BFGS: 46 15:07:07 -159.332486 0.0078 BFGS: 47 15:07:07 -159.332224 0.0081 BFGS: 48 15:07:08 -159.332104 0.0081 BFGS: 49 15:07:08 -159.332049 0.0085 BFGS: 50 15:07:09 -159.332276 0.0092 BFGS: 51 15:07:09 -159.332515 0.0088 BFGS: 52 15:07:09 -159.332816 0.0081 BFGS: 53 15:07:10 -159.333176 0.0096 BFGS: 54 15:07:10 -159.333648 0.0132 BFGS: 55 15:07:10 -159.334109 0.0165 BFGS: 56 15:07:11 -159.334274 0.0156 BFGS: 57 15:07:11 -159.334016 0.0095 BFGS: 58 15:07:11 -159.333773 0.0037 BFGS: 59 15:07:12 -159.333717 0.0007 BFGS: 60 15:07:12 -159.333740 0.0002 BFGS: 61 15:07:12 -159.333757 0.0000 BFGS: 62 15:07:12 -159.333762 0.0000 BFGS: 63 15:07:13 -159.333762 0.0000 BFGS: 64 15:07:13 -159.333762 0.0000 BFGS: 65 15:07:13 -159.333762 0.0000 BFGS: 66 15:07:14 -159.333762 0.0000 BFGS: 67 15:07:14 -159.333762 0.0000 Minimization converged after 67 steps. Maximum force component: 9.639145527142371e-09 eV/Angstrom Maximum stress component: 1.444817290456729e-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 = [[7.06940541e-01 2.07225745e-01 2.50035221e-01] [2.93059459e-01 7.92774255e-01 2.50035221e-01] [2.07225745e-01 2.93059459e-01 7.49964779e-01] [7.92774255e-01 7.06940541e-01 7.49964779e-01] [2.06940541e-01 7.07225745e-01 7.50035221e-01] [7.93059459e-01 2.92774255e-01 7.50035221e-01] [7.07225745e-01 7.93059459e-01 2.49964779e-01] [2.92774255e-01 2.06940541e-01 2.49964779e-01] [4.99807626e-01 3.04859543e-01 8.90456031e-01] [5.00192374e-01 6.95140457e-01 8.90456031e-01] [3.04859543e-01 5.00192374e-01 1.09543969e-01] [6.95140457e-01 4.99807626e-01 1.09543969e-01] [9.99807626e-01 8.04859543e-01 3.90456031e-01] [1.92374401e-04 1.95140457e-01 3.90456031e-01] [8.04859543e-01 1.92374401e-04 6.09543969e-01] [1.95140457e-01 9.99807626e-01 6.09543969e-01] [6.74665224e-01 3.25140959e-01 9.99720295e-01] [3.25334776e-01 6.74859041e-01 9.99720295e-01] [3.25140959e-01 3.25334776e-01 2.79705072e-04] [6.74859041e-01 6.74665224e-01 2.79705072e-04] [1.74665224e-01 8.25140959e-01 4.99720295e-01] [8.25334776e-01 1.74859041e-01 4.99720295e-01] [8.25140959e-01 8.25334776e-01 5.00279705e-01] [1.74859041e-01 1.74665224e-01 5.00279705e-01]] cellpar = Cell([[8.538389084897403, -7.106110179098134e-18, -2.806598150150604e-38], [7.106110179098121e-18, 8.538389084897402, -1.6535852189125984e-18], [-9.667003743520763e-37, -9.8235903520556e-19, 4.803201933821944]]) forces = [[-4.94759774e-09 -3.19286389e-11 -2.35898287e-09] [ 4.94759774e-09 3.19286389e-11 -2.35898287e-09] [-3.19286389e-11 4.94759774e-09 2.35898287e-09] [ 3.19286389e-11 -4.94759774e-09 2.35898287e-09] [-4.94759774e-09 -3.19286389e-11 -2.35898287e-09] [ 4.94759774e-09 3.19286389e-11 -2.35898287e-09] [-3.19286389e-11 4.94759774e-09 2.35898287e-09] [ 3.19286389e-11 -4.94759774e-09 2.35898287e-09] [-8.57405328e-09 -1.00530809e-09 4.00422010e-09] [ 8.57405328e-09 1.00530809e-09 4.00422010e-09] [-1.00530809e-09 8.57405328e-09 -4.00422010e-09] [ 1.00530809e-09 -8.57405328e-09 -4.00422010e-09] [-8.57405328e-09 -1.00530809e-09 4.00422010e-09] [ 8.57405328e-09 1.00530809e-09 4.00422010e-09] [-1.00530809e-09 8.57405328e-09 -4.00422010e-09] [ 1.00530809e-09 -8.57405328e-09 -4.00422010e-09] [ 1.04742883e-10 9.63914553e-09 3.12704384e-09] [-1.04742883e-10 -9.63914553e-09 3.12704384e-09] [ 9.63914553e-09 -1.04742883e-10 -3.12704384e-09] [-9.63914553e-09 1.04742883e-10 -3.12704384e-09] [ 1.04742883e-10 9.63914553e-09 3.12704384e-09] [-1.04742883e-10 -9.63914553e-09 3.12704384e-09] [ 9.63914553e-09 -1.04742883e-10 -3.12704384e-09] [-9.63914553e-09 1.04742883e-10 -3.12704384e-09]] stress = [ 1.44481729e-10 1.44481729e-10 8.43515237e-12 2.03053734e-29 2.85413977e-47 -5.18958907e-45] energy per atom = -6.5428936401989155 =============================================== 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_gi_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.