element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_114_4e_2e 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: ['11.5822', '0.44847266', '0.13939213', '0.60833453', '0.0014858048', '0.82033515', '0.18311884', '0.20789', '0.73532794', '0.038575268', '0.82754485', '0.95594491', '0.11922585', '0.83451622', '0.19971779', '0.59751515', '0.72197188', '0.6556643', '0.57590187', '0.49003347'] 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 = [[0.13939213 0.60833453 0.0014858 ] [0.82033515 0.18311884 0.20789 ] [0.73532794 0.03857527 0.82754485] [0.95594491 0.11922585 0.83451622] [0.19971779 0.59751515 0.72197188] [0.6556643 0.57590187 0.49003347]] spacegroup = 114 cell = [[11.5822, 0, 0], [0, 11.5822, 0], [0, 0, 5.1943]] ========================================= Step Time Energy fmax BFGS: 0 16:22:48 -304.417966 14.825562 BFGS: 1 16:22:48 -293.931237 24.330099 BFGS: 2 16:22:49 -303.410804 14.942888 BFGS: 3 16:22:49 -304.891426 9.787264 BFGS: 4 16:22:49 -312.110899 3.560734 BFGS: 5 16:22:49 -312.960718 11.270424 BFGS: 6 16:22:49 -303.614709 13.353294 BFGS: 7 16:22:49 -312.787116 18.964987 BFGS: 8 16:22:49 -309.162243 34.978167 BFGS: 9 16:22:50 -311.896288 12.713625 BFGS: 10 16:22:51 -312.852412 4.492161 BFGS: 11 16:22:53 -313.260163 2.213370 BFGS: 12 16:22:54 -313.634034 1.490199 BFGS: 13 16:22:56 -313.700695 10.333347 BFGS: 14 16:22:56 -313.840817 3.189786 BFGS: 15 16:22:57 -313.898919 0.870755 BFGS: 16 16:22:58 -313.985254 0.915803 BFGS: 17 16:22:58 -313.940717 5.252005 BFGS: 18 16:22:58 -314.038288 0.842954 BFGS: 19 16:22:59 -314.056570 0.543599 BFGS: 20 16:23:00 -314.080478 0.828996 BFGS: 21 16:23:00 -314.086636 0.344242 BFGS: 22 16:23:01 -314.094844 0.110940 BFGS: 23 16:23:01 -314.098079 0.236303 BFGS: 24 16:23:02 -314.102386 0.309994 BFGS: 25 16:23:02 -314.106811 0.243608 BFGS: 26 16:23:03 -314.110157 0.080379 BFGS: 27 16:23:03 -314.112733 0.193418 BFGS: 28 16:23:04 -314.116042 0.337789 BFGS: 29 16:23:04 -314.120661 0.357229 BFGS: 30 16:23:05 -314.125770 0.222544 BFGS: 31 16:23:05 -314.130479 0.065217 BFGS: 32 16:23:05 -314.135024 0.227362 BFGS: 33 16:23:05 -314.141002 0.393122 BFGS: 34 16:23:06 -314.148829 0.466220 BFGS: 35 16:23:06 -314.155862 0.355079 BFGS: 36 16:23:06 -314.159950 0.108969 BFGS: 37 16:23:07 -314.161715 0.136820 BFGS: 38 16:23:07 -314.162673 0.148925 BFGS: 39 16:23:07 -314.163630 0.057610 BFGS: 40 16:23:08 -314.164549 0.053844 BFGS: 41 16:23:08 -314.165655 0.122646 BFGS: 42 16:23:08 -314.167148 0.177620 BFGS: 43 16:23:09 -314.168746 0.167393 BFGS: 44 16:23:09 -314.169645 0.079581 BFGS: 45 16:23:09 -314.169807 0.042075 BFGS: 46 16:23:10 -314.169837 0.048771 BFGS: 47 16:23:10 -314.169969 0.062001 BFGS: 48 16:23:11 -314.170280 0.047369 BFGS: 49 16:23:11 -314.170715 0.045413 BFGS: 50 16:23:11 -314.171183 0.043518 BFGS: 51 16:23:12 -314.171731 0.061600 BFGS: 52 16:23:12 -314.172388 0.082364 BFGS: 53 16:23:12 -314.172960 0.076034 BFGS: 54 16:23:13 -314.173234 0.050914 BFGS: 55 16:23:13 -314.173357 0.041081 BFGS: 56 16:23:13 -314.173553 0.051569 BFGS: 57 16:23:13 -314.173993 0.074282 BFGS: 58 16:23:14 -314.174790 0.098450 BFGS: 59 16:23:14 -314.175904 0.110567 BFGS: 60 16:23:14 -314.177125 0.105106 BFGS: 61 16:23:15 -314.178176 0.089675 BFGS: 62 16:23:15 -314.179071 0.076990 BFGS: 63 16:23:15 -314.179746 0.077195 BFGS: 64 16:23:15 -314.180056 0.077051 BFGS: 65 16:23:16 -314.180230 0.052159 BFGS: 66 16:23:16 -314.180479 0.021785 BFGS: 67 16:23:16 -314.180672 0.012671 BFGS: 68 16:23:17 -314.180801 0.006647 BFGS: 69 16:23:17 -314.180838 0.003460 BFGS: 70 16:23:17 -314.180848 0.003708 BFGS: 71 16:23:17 -314.180856 0.004742 BFGS: 72 16:23:18 -314.180868 0.010422 BFGS: 73 16:23:18 -314.180886 0.018666 BFGS: 74 16:23:18 -314.180917 0.029186 BFGS: 75 16:23:19 -314.180964 0.039426 BFGS: 76 16:23:19 -314.181022 0.042311 BFGS: 77 16:23:19 -314.181063 0.029998 BFGS: 78 16:23:19 -314.181068 0.011780 BFGS: 79 16:23:20 -314.181064 0.008757 BFGS: 80 16:23:20 -314.181066 0.005925 BFGS: 81 16:23:20 -314.181069 0.002356 BFGS: 82 16:23:21 -314.181069 0.000404 BFGS: 83 16:23:21 -314.181069 0.000025 BFGS: 84 16:23:21 -314.181069 0.000005 BFGS: 85 16:23:22 -314.181069 0.000003 BFGS: 86 16:23:22 -314.181069 0.000001 BFGS: 87 16:23:22 -314.181069 0.000000 BFGS: 88 16:23:22 -314.181069 0.000000 BFGS: 89 16:23:22 -314.181069 0.000000 Minimization converged after 89 steps. Maximum force component: 2.7703730040817582e-09 eV/Angstrom Maximum stress component: 2.3303820322581883e-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 = [[0.15190822 0.60993839 0.03108937] [0.84809178 0.39006161 0.03108937] [0.60993839 0.84809178 0.96891063] [0.39006161 0.15190822 0.96891063] [0.34809178 0.10993839 0.46891063] [0.65190822 0.89006161 0.46891063] [0.89006161 0.34809178 0.53108937] [0.10993839 0.65190822 0.53108937] [0.8194642 0.17885611 0.21505978] [0.1805358 0.82114389 0.21505978] [0.17885611 0.1805358 0.78494022] [0.82114389 0.8194642 0.78494022] [0.6805358 0.67885611 0.28494022] [0.3194642 0.32114389 0.28494022] [0.32114389 0.6805358 0.71505978] [0.67885611 0.3194642 0.71505978] [0.7349785 0.02946376 0.8340762 ] [0.2650215 0.97053624 0.8340762 ] [0.02946376 0.2650215 0.1659238 ] [0.97053624 0.7349785 0.1659238 ] [0.7650215 0.52946376 0.6659238 ] [0.2349785 0.47053624 0.6659238 ] [0.47053624 0.7650215 0.3340762 ] [0.52946376 0.2349785 0.3340762 ] [0.95241422 0.1175401 0.8535162 ] [0.04758578 0.8824599 0.8535162 ] [0.1175401 0.04758578 0.1464838 ] [0.8824599 0.95241422 0.1464838 ] [0.54758578 0.6175401 0.6464838 ] [0.45241422 0.3824599 0.6464838 ] [0.3824599 0.54758578 0.3535162 ] [0.6175401 0.45241422 0.3535162 ] [0.20354337 0.60408155 0.73836879] [0.79645663 0.39591845 0.73836879] [0.60408155 0.79645663 0.26163121] [0.39591845 0.20354337 0.26163121] [0.29645663 0.10408155 0.76163121] [0.70354337 0.89591845 0.76163121] [0.89591845 0.29645663 0.23836879] [0.10408155 0.70354337 0.23836879] [0.65996352 0.57316084 0.48433556] [0.34003648 0.42683916 0.48433556] [0.57316084 0.34003648 0.51566444] [0.42683916 0.65996352 0.51566444] [0.84003648 0.07316084 0.01566444] [0.15996352 0.92683916 0.01566444] [0.92683916 0.84003648 0.98433556] [0.07316084 0.15996352 0.98433556]] cellpar = Cell([[11.56266145460753, 3.8034027408559634e-35, 9.135119636017158e-36], [1.1699192043448677e-35, 11.562661454607523, 8.770748496101829e-19], [-4.660468659302153e-36, 4.0561218711856216e-19, 5.116203182631107]]) forces = [[-3.27394960e-10 1.06704030e-10 7.80111662e-10] [ 3.27394960e-10 -1.06704030e-10 7.80111662e-10] [ 1.06704030e-10 3.27394960e-10 -7.80111662e-10] [-1.06704030e-10 -3.27394960e-10 -7.80111662e-10] [ 3.27394960e-10 1.06704030e-10 -7.80111662e-10] [-3.27394960e-10 -1.06704030e-10 -7.80111662e-10] [-1.06704030e-10 3.27394960e-10 7.80111662e-10] [ 1.06704030e-10 -3.27394960e-10 7.80111662e-10] [ 4.17453130e-11 3.81944750e-10 1.55269387e-10] [-4.17453130e-11 -3.81944750e-10 1.55269387e-10] [ 3.81944750e-10 -4.17453130e-11 -1.55269387e-10] [-3.81944750e-10 4.17453130e-11 -1.55269387e-10] [-4.17453130e-11 3.81944750e-10 -1.55269387e-10] [ 4.17453130e-11 -3.81944750e-10 -1.55269387e-10] [-3.81944750e-10 -4.17453130e-11 1.55269387e-10] [ 3.81944750e-10 4.17453130e-11 1.55269387e-10] [ 5.56485549e-10 6.34881483e-10 5.95193116e-10] [-5.56485549e-10 -6.34881483e-10 5.95193116e-10] [ 6.34881483e-10 -5.56485549e-10 -5.95193116e-10] [-6.34881483e-10 5.56485549e-10 -5.95193116e-10] [-5.56485549e-10 6.34881483e-10 -5.95193116e-10] [ 5.56485549e-10 -6.34881483e-10 -5.95193116e-10] [-6.34881483e-10 -5.56485549e-10 5.95193116e-10] [ 6.34881483e-10 5.56485549e-10 5.95193116e-10] [-7.28465975e-10 -3.14008745e-10 4.11809129e-10] [ 7.28465975e-10 3.14008745e-10 4.11809129e-10] [-3.14008745e-10 7.28465975e-10 -4.11809129e-10] [ 3.14008745e-10 -7.28465975e-10 -4.11809129e-10] [ 7.28465975e-10 -3.14008745e-10 -4.11809129e-10] [-7.28465975e-10 3.14008745e-10 -4.11809129e-10] [ 3.14008745e-10 7.28465975e-10 4.11809129e-10] [-3.14008745e-10 -7.28465975e-10 4.11809129e-10] [-1.96926206e-09 -2.18912140e-10 5.15332268e-10] [ 1.96926206e-09 2.18912140e-10 5.15332268e-10] [-2.18912140e-10 1.96926206e-09 -5.15332268e-10] [ 2.18912140e-10 -1.96926206e-09 -5.15332268e-10] [ 1.96926206e-09 -2.18912140e-10 -5.15332268e-10] [-1.96926206e-09 2.18912140e-10 -5.15332268e-10] [ 2.18912140e-10 1.96926206e-09 5.15332268e-10] [-2.18912140e-10 -1.96926206e-09 5.15332268e-10] [-7.12907498e-10 -2.77037300e-09 2.43224374e-09] [ 7.12907498e-10 2.77037300e-09 2.43224374e-09] [-2.77037300e-09 7.12907498e-10 -2.43224374e-09] [ 2.77037300e-09 -7.12907498e-10 -2.43224374e-09] [ 7.12907498e-10 -2.77037300e-09 -2.43224374e-09] [-7.12907498e-10 2.77037300e-09 -2.43224374e-09] [ 2.77037300e-09 7.12907498e-10 2.43224374e-09] [-2.77037300e-09 -7.12907498e-10 2.43224374e-09]] stress = [-2.33038203e-11 -2.33038203e-11 -2.08625148e-11 4.51049604e-28 1.06680447e-31 -2.30589615e-48] energy per atom = -6.449432321113705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0