element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 16:30:37 -64.768709 80.8580 BFGS: 1 16:30:37 -65.684710 15.3712 BFGS: 2 16:30:37 -68.539511 104.3625 BFGS: 3 16:30:38 -71.739407 107.9504 BFGS: 4 16:30:38 -73.174510 44.6964 BFGS: 5 16:30:38 -74.981107 37.4016 BFGS: 6 16:30:38 -76.103689 2.0315 BFGS: 7 16:30:38 -76.315063 4.3750 BFGS: 8 16:30:38 -76.459145 5.6346 BFGS: 9 16:30:38 -76.516353 3.2807 BFGS: 10 16:30:38 -76.598382 1.7927 BFGS: 11 16:30:38 -76.618359 1.7697 BFGS: 12 16:30:38 -76.630372 1.7374 BFGS: 13 16:30:38 -76.639712 1.3098 BFGS: 14 16:30:38 -76.649236 0.6910 BFGS: 15 16:30:38 -76.660798 2.3330 BFGS: 16 16:30:38 -76.677675 6.1434 BFGS: 17 16:30:38 -76.157338 89.4131 BFGS: 18 16:30:38 -76.706276 4.0139 BFGS: 19 16:30:38 -76.760769 4.2225 BFGS: 20 16:30:38 -76.768195 5.7473 BFGS: 21 16:30:38 -76.770872 9.4013 BFGS: 22 16:30:38 -76.798123 3.4598 BFGS: 23 16:30:38 -76.804097 1.4002 BFGS: 24 16:30:38 -76.805998 1.2822 BFGS: 25 16:30:38 -76.806616 0.6447 BFGS: 26 16:30:38 -76.807260 0.2219 BFGS: 27 16:30:38 -76.807705 0.4832 BFGS: 28 16:30:38 -76.808846 0.6235 BFGS: 29 16:30:38 -76.810415 0.5569 BFGS: 30 16:30:39 -76.813314 0.7350 BFGS: 31 16:30:39 -76.817017 0.8611 BFGS: 32 16:30:39 -76.820856 0.9974 BFGS: 33 16:30:39 -76.823651 1.0877 BFGS: 34 16:30:39 -76.826131 1.0870 BFGS: 35 16:30:39 -76.828787 0.9862 BFGS: 36 16:30:39 -76.831079 0.8325 BFGS: 37 16:30:39 -76.832824 0.6510 BFGS: 38 16:30:39 -76.834488 0.3861 BFGS: 39 16:30:39 -76.836808 0.6577 BFGS: 40 16:30:39 -76.839933 1.2384 BFGS: 41 16:30:40 -76.843475 1.5009 BFGS: 42 16:30:40 -76.846346 1.4342 BFGS: 43 16:30:40 -76.849349 0.9093 BFGS: 44 16:30:40 -76.851257 1.4771 BFGS: 45 16:30:41 -76.853279 0.7617 BFGS: 46 16:30:41 -76.854972 0.7698 BFGS: 47 16:30:41 -76.856932 0.8351 BFGS: 48 16:30:41 -76.857998 0.8080 BFGS: 49 16:30:41 -76.859366 0.7740 BFGS: 50 16:30:42 -76.860440 0.4249 BFGS: 51 16:30:42 -76.861417 0.2626 BFGS: 52 16:30:42 -76.862090 0.2899 BFGS: 53 16:30:42 -76.862590 0.3037 BFGS: 54 16:30:42 -76.862717 0.2407 BFGS: 55 16:30:42 -76.862793 0.2259 BFGS: 56 16:30:42 -76.862863 0.2226 BFGS: 57 16:30:42 -76.862856 0.2052 BFGS: 58 16:30:42 -76.862930 0.1799 BFGS: 59 16:30:42 -76.863032 0.1810 BFGS: 60 16:30:42 -76.863242 0.2291 BFGS: 61 16:30:42 -76.863483 0.2219 BFGS: 62 16:30:42 -76.863796 0.1325 BFGS: 63 16:30:43 -76.863934 0.1006 BFGS: 64 16:30:43 -76.863949 0.1176 BFGS: 65 16:30:43 -76.863957 0.1043 BFGS: 66 16:30:43 -76.864005 0.0527 BFGS: 67 16:30:43 -76.864128 0.0341 BFGS: 68 16:30:43 -76.864343 0.0726 BFGS: 69 16:30:43 -76.864544 0.0700 BFGS: 70 16:30:43 -76.864628 0.0676 BFGS: 71 16:30:43 -76.864635 0.0578 BFGS: 72 16:30:43 -76.864584 0.0347 BFGS: 73 16:30:43 -76.864592 0.0293 BFGS: 74 16:30:43 -76.864605 0.0138 BFGS: 75 16:30:43 -76.864605 0.0097 BFGS: 76 16:30:43 -76.864606 0.0020 BFGS: 77 16:30:44 -76.864606 0.0021 BFGS: 78 16:30:44 -76.864606 0.0020 BFGS: 79 16:30:45 -76.864606 0.0014 BFGS: 80 16:30:45 -76.864606 0.0007 BFGS: 81 16:30:45 -76.864607 0.0005 BFGS: 82 16:30:45 -76.864607 0.0004 BFGS: 83 16:30:46 -76.864606 0.0004 BFGS: 84 16:30:46 -76.864606 0.0003 BFGS: 85 16:30:46 -76.864606 0.0002 BFGS: 86 16:30:47 -76.864606 0.0002 BFGS: 87 16:30:47 -76.864606 0.0002 BFGS: 88 16:30:47 -76.864606 0.0002 BFGS: 89 16:30:48 -76.864606 0.0002 BFGS: 90 16:30:48 -76.864607 0.0002 BFGS: 91 16:30:49 -76.864607 0.0001 BFGS: 92 16:30:49 -76.864606 0.0000 BFGS: 93 16:30:49 -76.864606 0.0000 BFGS: 94 16:30:49 -76.864606 0.0000 BFGS: 95 16:30:49 -76.864606 0.0000 BFGS: 96 16:30:49 -76.864606 0.0000 BFGS: 97 16:30:49 -76.864606 0.0000 BFGS: 98 16:30:49 -76.864606 0.0000 BFGS: 99 16:30:49 -76.864606 0.0000 BFGS: 100 16:30:50 -76.864606 0.0000 BFGS: 101 16:30:50 -76.864606 0.0000 BFGS: 102 16:30:51 -76.864606 0.0000 BFGS: 103 16:30:51 -76.864606 0.0000 BFGS: 104 16:30:51 -76.864606 0.0000 BFGS: 105 16:30:51 -76.864606 0.0000 BFGS: 106 16:30:52 -76.864606 0.0000 BFGS: 107 16:30:52 -76.864606 0.0000 BFGS: 108 16:30:52 -76.864606 0.0000 BFGS: 109 16:30:53 -76.864606 0.0000 BFGS: 110 16:30:53 -76.864606 0.0000 BFGS: 111 16:30:53 -76.864606 0.0000 BFGS: 112 16:30:54 -76.864606 0.0000 BFGS: 113 16:30:54 -76.864606 0.0000 BFGS: 114 16:30:54 -76.864606 0.0000 BFGS: 115 16:30:55 -76.864606 0.0000 BFGS: 116 16:30:55 -76.864606 0.0000 BFGS: 117 16:30:55 -76.864606 0.0000 BFGS: 118 16:30:56 -76.864606 0.0000 BFGS: 119 16:30:56 -76.864606 0.0000 BFGS: 120 16:30:56 -76.864606 0.0000 Minimization converged after 120 steps. Maximum force component: 9.364075782735481e-09 eV/Angstrom Maximum stress component: 1.1808511313226364e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.63613262e-01 0.00000000e+00 7.66747265e-01] [8.58158902e-01 6.71978311e-34 5.34898240e-01] [9.13070302e-01 5.00000000e-01 2.56470697e-01] [3.52215798e-01 5.00000000e-01 7.63180427e-01] [4.82226357e-01 2.40334385e-01 3.83920006e-01] [4.82226357e-01 7.59665615e-01 3.83920006e-01] [8.44569614e-01 7.36499780e-01 8.97328199e-01] [8.44569614e-01 2.63500220e-01 8.97328199e-01] [9.24544218e-01 0.00000000e+00 7.85837645e-01] [5.46038588e-01 2.68791324e-34 5.08523827e-01] [1.25313316e-03 5.00000000e-01 9.48431978e-01] [5.59613855e-01 5.00000000e-01 4.56393500e-01]] cellpar = Cell([[4.930498227293242, 3.458905743679639e-18, 0.21607723913680424], [4.33646494818285e-18, 5.732119366500158, 6.268059742887007e-18], [1.9335263152329099, 6.430181553741681e-18, 5.444402987525849]]) forces = [[ 1.55211440e-09 2.77441755e-27 1.84856442e-09] [-2.43707181e-10 -1.69778652e-27 -1.62353800e-09] [-7.46370293e-10 1.78005108e-28 7.08436097e-10] [ 1.56437708e-09 9.08262365e-28 -1.31302883e-10] [ 1.90716158e-09 -6.27839984e-10 5.11216871e-10] [ 1.90716158e-09 6.27839984e-10 5.11216871e-10] [-1.05614539e-09 2.34119893e-09 3.09324295e-10] [-1.05614539e-09 -2.34119893e-09 3.09324295e-10] [ 5.34455619e-09 2.25495151e-27 -1.34442075e-09] [-9.36407578e-09 -5.67160352e-27 5.37806657e-10] [-3.51632305e-10 1.90434794e-27 2.25683475e-09] [ 5.42733777e-10 -3.32752004e-27 -3.89344960e-09]] stress = [ 1.04825243e-11 -1.18085113e-10 -6.58445844e-14 6.44271646e-29 -5.73871580e-11 -1.11050256e-28] energy per atom = -6.309370767808268 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0