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 15:56:40 -64.768709 80.858042 BFGS: 1 15:56:41 -65.684710 15.371186 BFGS: 2 15:56:41 -68.539511 104.362504 BFGS: 3 15:56:41 -71.739407 107.950417 BFGS: 4 15:56:41 -73.174510 44.696356 BFGS: 5 15:56:42 -74.981107 37.401626 BFGS: 6 15:56:42 -76.103689 2.031541 BFGS: 7 15:56:42 -76.315063 4.374988 BFGS: 8 15:56:43 -76.459145 5.634555 BFGS: 9 15:56:43 -76.516353 3.280700 BFGS: 10 15:56:44 -76.598382 1.792732 BFGS: 11 15:56:44 -76.618359 1.769719 BFGS: 12 15:56:45 -76.630372 1.737355 BFGS: 13 15:56:46 -76.639712 1.309810 BFGS: 14 15:56:46 -76.649236 0.691024 BFGS: 15 15:56:47 -76.660798 2.333008 BFGS: 16 15:56:47 -76.677675 6.143436 BFGS: 17 15:56:48 -76.157333 89.413588 BFGS: 18 15:56:48 -76.706276 4.013887 BFGS: 19 15:56:48 -76.760770 4.222450 BFGS: 20 15:56:49 -76.768199 5.747049 BFGS: 21 15:56:49 -76.770843 9.408528 BFGS: 22 15:56:50 -76.798122 3.460478 BFGS: 23 15:56:50 -76.804096 1.400944 BFGS: 24 15:56:50 -76.805998 1.282757 BFGS: 25 15:56:50 -76.806616 0.644736 BFGS: 26 15:56:50 -76.807260 0.222088 BFGS: 27 15:56:50 -76.807705 0.483384 BFGS: 28 15:56:50 -76.808846 0.623720 BFGS: 29 15:56:50 -76.810414 0.556871 BFGS: 30 15:56:50 -76.813314 0.734957 BFGS: 31 15:56:51 -76.817016 0.861119 BFGS: 32 15:56:51 -76.820856 0.997370 BFGS: 33 15:56:51 -76.823650 1.087653 BFGS: 34 15:56:51 -76.826131 1.086999 BFGS: 35 15:56:51 -76.828786 0.986180 BFGS: 36 15:56:51 -76.831079 0.832498 BFGS: 37 15:56:51 -76.832824 0.651017 BFGS: 38 15:56:51 -76.834488 0.386029 BFGS: 39 15:56:51 -76.836808 0.657653 BFGS: 40 15:56:51 -76.839932 1.238236 BFGS: 41 15:56:51 -76.843474 1.500775 BFGS: 42 15:56:51 -76.846346 1.434091 BFGS: 43 15:56:51 -76.849348 0.909259 BFGS: 44 15:56:51 -76.851256 1.476845 BFGS: 45 15:56:51 -76.853278 0.761359 BFGS: 46 15:56:51 -76.854972 0.769642 BFGS: 47 15:56:51 -76.856931 0.835057 BFGS: 48 15:56:51 -76.857997 0.807992 BFGS: 49 15:56:51 -76.859365 0.774302 BFGS: 50 15:56:51 -76.860439 0.425388 BFGS: 51 15:56:51 -76.861416 0.262771 BFGS: 52 15:56:51 -76.862090 0.289935 BFGS: 53 15:56:51 -76.862590 0.303494 BFGS: 54 15:56:51 -76.862717 0.240778 BFGS: 55 15:56:51 -76.862793 0.225863 BFGS: 56 15:56:51 -76.862863 0.222594 BFGS: 57 15:56:52 -76.862857 0.205194 BFGS: 58 15:56:52 -76.862930 0.179912 BFGS: 59 15:56:52 -76.863032 0.180976 BFGS: 60 15:56:52 -76.863242 0.229288 BFGS: 61 15:56:52 -76.863483 0.222486 BFGS: 62 15:56:52 -76.863796 0.133095 BFGS: 63 15:56:52 -76.863934 0.100672 BFGS: 64 15:56:52 -76.863950 0.117524 BFGS: 65 15:56:52 -76.863957 0.104373 BFGS: 66 15:56:52 -76.864005 0.052837 BFGS: 67 15:56:52 -76.864128 0.034035 BFGS: 68 15:56:52 -76.864343 0.072369 BFGS: 69 15:56:52 -76.864544 0.070079 BFGS: 70 15:56:52 -76.864628 0.067716 BFGS: 71 15:56:52 -76.864635 0.057901 BFGS: 72 15:56:52 -76.864584 0.034284 BFGS: 73 15:56:52 -76.864592 0.029333 BFGS: 74 15:56:52 -76.864605 0.013488 BFGS: 75 15:56:52 -76.864605 0.009457 BFGS: 76 15:56:52 -76.864606 0.002008 BFGS: 77 15:56:52 -76.864606 0.002102 BFGS: 78 15:56:52 -76.864606 0.001944 BFGS: 79 15:56:52 -76.864606 0.001392 BFGS: 80 15:56:52 -76.864606 0.000733 BFGS: 81 15:56:52 -76.864607 0.000514 BFGS: 82 15:56:52 -76.864607 0.000399 BFGS: 83 15:56:52 -76.864606 0.000378 BFGS: 84 15:56:52 -76.864606 0.000265 BFGS: 85 15:56:52 -76.864606 0.000177 BFGS: 86 15:56:52 -76.864606 0.000190 BFGS: 87 15:56:52 -76.864606 0.000209 BFGS: 88 15:56:52 -76.864606 0.000232 BFGS: 89 15:56:53 -76.864606 0.000215 BFGS: 90 15:56:53 -76.864606 0.000154 BFGS: 91 15:56:53 -76.864607 0.000082 BFGS: 92 15:56:53 -76.864606 0.000025 BFGS: 93 15:56:54 -76.864606 0.000003 BFGS: 94 15:56:54 -76.864606 0.000001 BFGS: 95 15:56:54 -76.864606 0.000000 BFGS: 96 15:56:55 -76.864606 0.000000 BFGS: 97 15:56:55 -76.864606 0.000000 BFGS: 98 15:56:55 -76.864606 0.000000 BFGS: 99 15:56:56 -76.864606 0.000000 BFGS: 100 15:56:56 -76.864606 0.000000 BFGS: 101 15:56:57 -76.864606 0.000000 BFGS: 102 15:56:57 -76.864606 0.000000 BFGS: 103 15:56:58 -76.864606 0.000000 BFGS: 104 15:56:58 -76.864606 0.000000 BFGS: 105 15:56:59 -76.864606 0.000000 BFGS: 106 15:56:59 -76.864606 0.000000 BFGS: 107 15:56:59 -76.864606 0.000000 BFGS: 108 15:56:59 -76.864606 0.000000 BFGS: 109 15:56:59 -76.864606 0.000000 BFGS: 110 15:57:00 -76.864606 0.000000 BFGS: 111 15:57:00 -76.864606 0.000000 BFGS: 112 15:57:00 -76.864606 0.000000 BFGS: 113 15:57:01 -76.864606 0.000000 BFGS: 114 15:57:01 -76.864606 0.000000 BFGS: 115 15:57:02 -76.864606 0.000000 BFGS: 116 15:57:02 -76.864606 0.000000 BFGS: 117 15:57:02 -76.864606 0.000000 BFGS: 118 15:57:02 -76.864606 0.000000 BFGS: 119 15:57:03 -76.864606 0.000000 BFGS: 120 15:57:03 -76.864606 0.000000 BFGS: 121 15:57:03 -76.864606 0.000000 BFGS: 122 15:57:04 -76.864606 0.000000 BFGS: 123 15:57:04 -76.864606 0.000001 BFGS: 124 15:57:04 -76.864606 0.000001 BFGS: 125 15:57:04 -76.864606 0.000000 BFGS: 126 15:57:04 -76.864606 0.000000 BFGS: 127 15:57:04 -76.864606 0.000000 BFGS: 128 15:57:04 -76.864606 0.000000 BFGS: 129 15:57:04 -76.864606 0.000000 BFGS: 130 15:57:04 -76.864606 0.000000 BFGS: 131 15:57:04 -76.864606 0.000000 BFGS: 132 15:57:04 -76.864606 0.000001 BFGS: 133 15:57:04 -76.864606 0.000001 BFGS: 134 15:57:04 -76.864606 0.000000 BFGS: 135 15:57:04 -76.864606 0.000000 BFGS: 136 15:57:05 -76.864606 0.000000 BFGS: 137 15:57:05 -76.864606 0.000000 Minimization converged after 137 steps. Maximum force component: 3.841588281276369e-09 eV/Angstrom Maximum stress component: 6.56702859169602e-11 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 1.25995933e-33 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 0.00000000e+00 5.08523827e-01] [1.25313316e-03 5.00000000e-01 9.48431978e-01] [5.59613855e-01 5.00000000e-01 4.56393500e-01]] cellpar = Cell([[4.930498223570469, 2.488302371815152e-18, 0.21607732490774906], [2.7418224094008817e-18, 5.732119366453919, 1.0485770701719622e-18], [1.933526220731495, 1.9523730233200393e-18, 5.444403021232332]]) forces = [[-4.43314125e-10 -1.83054884e-28 2.03806663e-10] [ 1.92583601e-10 1.59056234e-28 3.47965518e-10] [-1.01124315e-10 9.36032062e-29 7.89380227e-10] [ 2.64296601e-10 2.24080250e-29 -5.97482614e-10] [ 5.90054000e-10 3.15482529e-10 4.18490663e-10] [ 5.90054000e-10 -3.15482529e-10 4.18490663e-10] [ 2.06725881e-10 1.32892191e-09 -4.99649608e-10] [ 2.06725881e-10 -1.32892191e-09 -4.99649608e-10] [ 3.32011884e-09 1.37581606e-27 -1.49969651e-09] [-3.84158828e-09 -1.58503691e-27 1.77294632e-09] [-1.72237035e-09 -4.85263394e-28 2.03187221e-09] [ 7.37816654e-10 -1.59472023e-28 -2.88648741e-09]] stress = [ 6.56702859e-11 -2.13381568e-11 4.23034917e-11 8.19066413e-27 -3.41963950e-11 -6.65019256e-27] energy per atom = -6.309370767815875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0