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 15:42:21 -304.417966 14.8256 BFGS: 1 15:42:23 -293.931237 24.3301 BFGS: 2 15:42:25 -303.410804 14.9429 BFGS: 3 15:42:28 -304.891426 9.7873 BFGS: 4 15:42:30 -312.110899 3.5607 BFGS: 5 15:42:32 -312.960718 11.2704 BFGS: 6 15:42:34 -303.614709 13.3533 BFGS: 7 15:42:36 -312.787116 18.9650 BFGS: 8 15:42:38 -309.162243 34.9782 BFGS: 9 15:42:42 -311.896288 12.7136 BFGS: 10 15:42:47 -312.852412 4.4922 BFGS: 11 15:42:49 -313.260163 2.2134 BFGS: 12 15:42:51 -313.634034 1.4902 BFGS: 13 15:42:53 -313.700695 10.3333 BFGS: 14 15:42:55 -313.840817 3.1898 BFGS: 15 15:42:58 -313.898919 0.8708 BFGS: 16 15:43:00 -313.985254 0.9158 BFGS: 17 15:43:03 -313.940717 5.2520 BFGS: 18 15:43:06 -314.038288 0.8430 BFGS: 19 15:43:09 -314.056570 0.5436 BFGS: 20 15:43:11 -314.080478 0.8290 BFGS: 21 15:43:14 -314.086636 0.3442 BFGS: 22 15:43:18 -314.094844 0.1109 BFGS: 23 15:43:19 -314.098079 0.2363 BFGS: 24 15:43:21 -314.102386 0.3100 BFGS: 25 15:43:22 -314.106811 0.2436 BFGS: 26 15:43:24 -314.110157 0.0804 BFGS: 27 15:43:25 -314.112733 0.1934 BFGS: 28 15:43:28 -314.116042 0.3378 BFGS: 29 15:43:29 -314.120661 0.3572 BFGS: 30 15:43:31 -314.125770 0.2225 BFGS: 31 15:43:34 -314.130479 0.0652 BFGS: 32 15:43:37 -314.135024 0.2274 BFGS: 33 15:43:38 -314.141002 0.3931 BFGS: 34 15:43:40 -314.148829 0.4662 BFGS: 35 15:43:42 -314.155862 0.3551 BFGS: 36 15:43:44 -314.159950 0.1090 BFGS: 37 15:43:44 -314.161715 0.1368 BFGS: 38 15:43:46 -314.162673 0.1489 BFGS: 39 15:43:48 -314.163630 0.0576 BFGS: 40 15:43:49 -314.164549 0.0538 BFGS: 41 15:43:50 -314.165655 0.1226 BFGS: 42 15:43:51 -314.167148 0.1776 BFGS: 43 15:43:51 -314.168746 0.1674 BFGS: 44 15:43:52 -314.169645 0.0796 BFGS: 45 15:43:54 -314.169807 0.0421 BFGS: 46 15:43:56 -314.169837 0.0488 BFGS: 47 15:43:57 -314.169969 0.0620 BFGS: 48 15:43:59 -314.170280 0.0474 BFGS: 49 15:44:00 -314.170715 0.0454 BFGS: 50 15:44:01 -314.171183 0.0435 BFGS: 51 15:44:02 -314.171731 0.0616 BFGS: 52 15:44:03 -314.172388 0.0824 BFGS: 53 15:44:05 -314.172960 0.0760 BFGS: 54 15:44:06 -314.173234 0.0509 BFGS: 55 15:44:08 -314.173357 0.0411 BFGS: 56 15:44:10 -314.173553 0.0516 BFGS: 57 15:44:11 -314.173993 0.0743 BFGS: 58 15:44:12 -314.174790 0.0984 BFGS: 59 15:44:13 -314.175904 0.1106 BFGS: 60 15:44:14 -314.177125 0.1051 BFGS: 61 15:44:16 -314.178176 0.0897 BFGS: 62 15:44:18 -314.179071 0.0770 BFGS: 63 15:44:19 -314.179746 0.0772 BFGS: 64 15:44:20 -314.180056 0.0771 BFGS: 65 15:44:21 -314.180230 0.0522 BFGS: 66 15:44:22 -314.180479 0.0218 BFGS: 67 15:44:23 -314.180672 0.0127 BFGS: 68 15:44:26 -314.180801 0.0066 BFGS: 69 15:44:27 -314.180838 0.0035 BFGS: 70 15:44:28 -314.180848 0.0037 BFGS: 71 15:44:29 -314.180856 0.0047 BFGS: 72 15:44:30 -314.180868 0.0104 BFGS: 73 15:44:31 -314.180886 0.0187 BFGS: 74 15:44:33 -314.180917 0.0292 BFGS: 75 15:44:33 -314.180964 0.0394 BFGS: 76 15:44:34 -314.181022 0.0423 BFGS: 77 15:44:35 -314.181063 0.0300 BFGS: 78 15:44:36 -314.181068 0.0118 BFGS: 79 15:44:36 -314.181064 0.0088 BFGS: 80 15:44:37 -314.181066 0.0059 BFGS: 81 15:44:38 -314.181069 0.0024 BFGS: 82 15:44:38 -314.181069 0.0004 BFGS: 83 15:44:39 -314.181069 0.0000 BFGS: 84 15:44:40 -314.181069 0.0000 BFGS: 85 15:44:41 -314.181069 0.0000 BFGS: 86 15:44:41 -314.181069 0.0000 BFGS: 87 15:44:42 -314.181069 0.0000 BFGS: 88 15:44:43 -314.181069 0.0000 BFGS: 89 15:44:44 -314.181069 0.0000 Minimization converged after 89 steps. Maximum force component: 3.0463395609623504e-09 eV/Angstrom Maximum stress component: 3.704157082815517e-12 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([[11.56266145456339, 9.789627141737243e-35, 1.2000277236342639e-35], [1.1112540690185998e-34, 11.56266145456339, -1.0321634726841373e-19], [-2.0718888735373784e-36, -4.891266345668056e-20, 5.116203182685092]]) forces = [[-4.96708055e-10 4.16225004e-10 6.26263352e-10] [ 4.96708055e-10 -4.16225004e-10 6.26263352e-10] [ 4.16225004e-10 4.96708055e-10 -6.26263352e-10] [-4.16225004e-10 -4.96708055e-10 -6.26263352e-10] [ 4.96708055e-10 4.16225004e-10 -6.26263352e-10] [-4.96708055e-10 -4.16225004e-10 -6.26263352e-10] [-4.16225004e-10 4.96708055e-10 6.26263352e-10] [ 4.16225004e-10 -4.96708055e-10 6.26263352e-10] [ 3.95262542e-10 7.32288563e-10 -1.54461506e-10] [-3.95262542e-10 -7.32288563e-10 -1.54461506e-10] [ 7.32288563e-10 -3.95262542e-10 1.54461506e-10] [-7.32288563e-10 3.95262542e-10 1.54461506e-10] [-3.95262542e-10 7.32288563e-10 1.54461506e-10] [ 3.95262542e-10 -7.32288563e-10 1.54461506e-10] [-7.32288563e-10 -3.95262542e-10 -1.54461506e-10] [ 7.32288563e-10 3.95262542e-10 -1.54461506e-10] [ 4.31531772e-10 1.64560606e-10 6.99562210e-10] [-4.31531772e-10 -1.64560606e-10 6.99562210e-10] [ 1.64560606e-10 -4.31531772e-10 -6.99562210e-10] [-1.64560606e-10 4.31531772e-10 -6.99562210e-10] [-4.31531772e-10 1.64560606e-10 -6.99562210e-10] [ 4.31531772e-10 -1.64560606e-10 -6.99562210e-10] [-1.64560606e-10 -4.31531772e-10 6.99562210e-10] [ 1.64560606e-10 4.31531772e-10 6.99562210e-10] [-8.17486106e-10 2.90392050e-11 1.00574721e-09] [ 8.17486106e-10 -2.90392050e-11 1.00574721e-09] [ 2.90392050e-11 8.17486106e-10 -1.00574721e-09] [-2.90392050e-11 -8.17486106e-10 -1.00574721e-09] [ 8.17486106e-10 2.90392050e-11 -1.00574721e-09] [-8.17486106e-10 -2.90392050e-11 -1.00574721e-09] [-2.90392050e-11 8.17486106e-10 1.00574721e-09] [ 2.90392050e-11 -8.17486106e-10 1.00574721e-09] [-1.46464064e-09 -1.86060813e-10 5.65978189e-10] [ 1.46464064e-09 1.86060813e-10 5.65978189e-10] [-1.86060813e-10 1.46464064e-09 -5.65978189e-10] [ 1.86060813e-10 -1.46464064e-09 -5.65978189e-10] [ 1.46464064e-09 -1.86060813e-10 -5.65978189e-10] [-1.46464064e-09 1.86060813e-10 -5.65978189e-10] [ 1.86060813e-10 1.46464064e-09 5.65978189e-10] [-1.86060813e-10 -1.46464064e-09 5.65978189e-10] [-1.46045716e-09 -3.04633956e-09 2.35788941e-09] [ 1.46045716e-09 3.04633956e-09 2.35788941e-09] [-3.04633956e-09 1.46045716e-09 -2.35788941e-09] [ 3.04633956e-09 -1.46045716e-09 -2.35788941e-09] [ 1.46045716e-09 -3.04633956e-09 -2.35788941e-09] [-1.46045716e-09 3.04633956e-09 -2.35788941e-09] [ 3.04633956e-09 1.46045716e-09 2.35788941e-09] [-3.04633956e-09 -1.46045716e-09 2.35788941e-09]] stress = [ 3.70415708e-12 3.70415708e-12 3.61231065e-12 3.62697655e-29 -2.13360894e-31 -2.47622264e-48] energy per atom = -6.449432321113689 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0