element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 23:36:42 -349.048996 5.5739 BFGS: 1 23:36:42 -349.999132 3.1913 BFGS: 2 23:36:42 -350.120169 5.8662 BFGS: 3 23:36:42 -350.485307 4.9898 BFGS: 4 23:36:42 -350.758626 1.1042 BFGS: 5 23:36:42 -350.880284 0.8037 BFGS: 6 23:36:42 -350.972022 0.4116 BFGS: 7 23:36:42 -350.988331 0.3296 BFGS: 8 23:36:42 -351.012028 0.2939 BFGS: 9 23:36:42 -351.035126 0.3700 BFGS: 10 23:36:42 -351.051612 0.3711 BFGS: 11 23:36:42 -351.077884 0.1862 BFGS: 12 23:36:42 -351.088136 0.1949 BFGS: 13 23:36:42 -351.108802 0.3306 BFGS: 14 23:36:42 -351.128057 0.3835 BFGS: 15 23:36:42 -351.149223 0.2500 BFGS: 16 23:36:42 -351.167312 0.1633 BFGS: 17 23:36:42 -351.177631 0.1535 BFGS: 18 23:36:42 -351.196054 0.2280 BFGS: 19 23:36:42 -351.214879 0.2966 BFGS: 20 23:36:43 -351.235455 0.2938 BFGS: 21 23:36:43 -351.261739 0.3275 BFGS: 22 23:36:43 -351.288071 0.3915 BFGS: 23 23:36:43 -351.310793 0.4254 BFGS: 24 23:36:43 -351.330332 0.4359 BFGS: 25 23:36:43 -351.354374 0.3380 BFGS: 26 23:36:43 -351.376000 0.3440 BFGS: 27 23:36:43 -351.399005 0.3343 BFGS: 28 23:36:43 -351.423198 0.3101 BFGS: 29 23:36:43 -351.448348 0.3173 BFGS: 30 23:36:43 -351.474227 0.3219 BFGS: 31 23:36:43 -351.500945 0.3203 BFGS: 32 23:36:43 -351.527948 0.3058 BFGS: 33 23:36:43 -351.555581 0.2897 BFGS: 34 23:36:43 -351.582405 0.2513 BFGS: 35 23:36:43 -351.610035 0.2293 BFGS: 36 23:36:43 -351.633634 0.2309 BFGS: 37 23:36:43 -351.661543 0.2895 BFGS: 38 23:36:43 -351.676747 0.3310 BFGS: 39 23:36:43 -351.704902 0.3570 BFGS: 40 23:36:43 -351.731840 0.5645 BFGS: 41 23:36:43 -351.750334 0.8100 BFGS: 42 23:36:43 -351.795017 0.2984 BFGS: 43 23:36:43 -351.837880 0.3172 BFGS: 44 23:36:43 -351.879403 0.3657 BFGS: 45 23:36:43 -351.910536 0.3949 BFGS: 46 23:36:44 -351.937042 0.3830 BFGS: 47 23:36:44 -351.963223 0.3426 BFGS: 48 23:36:44 -351.986926 0.2967 BFGS: 49 23:36:44 -352.009079 0.2484 BFGS: 50 23:36:44 -352.029055 0.2148 BFGS: 51 23:36:44 -352.047848 0.1942 BFGS: 52 23:36:44 -352.066375 0.1864 BFGS: 53 23:36:44 -352.086684 0.1826 BFGS: 54 23:36:44 -352.103833 0.1864 BFGS: 55 23:36:44 -352.122095 0.2161 BFGS: 56 23:36:44 -352.137390 0.1856 BFGS: 57 23:36:44 -352.155023 0.5386 BFGS: 58 23:36:44 -352.166910 0.2987 BFGS: 59 23:36:44 -352.176109 0.4434 BFGS: 60 23:36:44 -352.187043 0.1781 BFGS: 61 23:36:44 -352.194226 0.1625 BFGS: 62 23:36:44 -352.206750 0.1712 BFGS: 63 23:36:44 -352.213145 0.1258 BFGS: 64 23:36:44 -352.217195 0.1077 BFGS: 65 23:36:44 -352.224454 0.1240 BFGS: 66 23:36:44 -352.233677 0.1986 BFGS: 67 23:36:44 -352.242473 0.2629 BFGS: 68 23:36:44 -352.248987 0.1935 BFGS: 69 23:36:44 -352.254436 0.1010 BFGS: 70 23:36:44 -352.267570 0.1643 BFGS: 71 23:36:44 -352.277766 0.4260 BFGS: 72 23:36:44 -352.290271 0.4874 BFGS: 73 23:36:45 -352.307870 0.2130 BFGS: 74 23:36:45 -352.311754 0.1253 BFGS: 75 23:36:45 -352.316666 0.1595 BFGS: 76 23:36:45 -352.322568 0.1251 BFGS: 77 23:36:45 -352.332969 0.1091 BFGS: 78 23:36:45 -352.336536 0.1190 BFGS: 79 23:36:45 -352.339130 0.0876 BFGS: 80 23:36:45 -352.340740 0.1052 BFGS: 81 23:36:45 -352.343000 0.0986 BFGS: 82 23:36:45 -352.345365 0.1043 BFGS: 83 23:36:45 -352.348235 0.0886 BFGS: 84 23:36:45 -352.350813 0.0765 BFGS: 85 23:36:45 -352.353190 0.0633 BFGS: 86 23:36:45 -352.355043 0.0634 BFGS: 87 23:36:45 -352.356590 0.0626 BFGS: 88 23:36:45 -352.358291 0.0690 BFGS: 89 23:36:45 -352.360448 0.0656 BFGS: 90 23:36:45 -352.362904 0.0892 BFGS: 91 23:36:45 -352.364865 0.0575 BFGS: 92 23:36:45 -352.366245 0.0641 BFGS: 93 23:36:45 -352.367183 0.0662 BFGS: 94 23:36:45 -352.368063 0.0658 BFGS: 95 23:36:45 -352.368897 0.0808 BFGS: 96 23:36:45 -352.369662 0.0595 BFGS: 97 23:36:45 -352.370545 0.0536 BFGS: 98 23:36:45 -352.371755 0.0524 BFGS: 99 23:36:45 -352.373567 0.0861 BFGS: 100 23:36:45 -352.375689 0.1079 BFGS: 101 23:36:45 -352.377518 0.0867 BFGS: 102 23:36:46 -352.378653 0.0611 BFGS: 103 23:36:46 -352.379651 0.0578 BFGS: 104 23:36:46 -352.380840 0.1034 BFGS: 105 23:36:46 -352.382546 0.1318 BFGS: 106 23:36:46 -352.384395 0.1060 BFGS: 107 23:36:46 -352.385742 0.0755 BFGS: 108 23:36:46 -352.386566 0.0545 BFGS: 109 23:36:46 -352.387600 0.0838 BFGS: 110 23:36:46 -352.388901 0.0922 BFGS: 111 23:36:46 -352.390097 0.0627 BFGS: 112 23:36:46 -352.390573 0.0593 BFGS: 113 23:36:46 -352.391653 0.0642 BFGS: 114 23:36:46 -352.392145 0.1228 BFGS: 115 23:36:46 -352.394761 0.1207 BFGS: 116 23:36:46 -352.396196 0.1158 BFGS: 117 23:36:46 -352.396931 0.0771 BFGS: 118 23:36:46 -352.398041 0.0560 BFGS: 119 23:36:46 -352.398313 0.0623 BFGS: 120 23:36:46 -352.398292 0.0645 BFGS: 121 23:36:46 -352.398526 0.0528 BFGS: 122 23:36:46 -352.398748 0.0487 BFGS: 123 23:36:46 -352.398929 0.0417 BFGS: 124 23:36:46 -352.399101 0.0383 BFGS: 125 23:36:46 -352.399242 0.0309 BFGS: 126 23:36:46 -352.399342 0.0185 BFGS: 127 23:36:46 -352.399348 0.0154 BFGS: 128 23:36:46 -352.399303 0.0117 BFGS: 129 23:36:46 -352.399280 0.0108 BFGS: 130 23:36:47 -352.399292 0.0105 BFGS: 131 23:36:47 -352.399324 0.0099 BFGS: 132 23:36:47 -352.399388 0.0103 BFGS: 133 23:36:47 -352.399471 0.0101 BFGS: 134 23:36:47 -352.399541 0.0089 BFGS: 135 23:36:47 -352.399568 0.0089 BFGS: 136 23:36:47 -352.399568 0.0089 BFGS: 137 23:36:47 -352.399556 0.0086 BFGS: 138 23:36:47 -352.399547 0.0081 BFGS: 139 23:36:47 -352.399559 0.0097 BFGS: 140 23:36:47 -352.399612 0.0091 BFGS: 141 23:36:47 -352.399703 0.0092 BFGS: 142 23:36:47 -352.399816 0.0110 BFGS: 143 23:36:47 -352.399944 0.0116 BFGS: 144 23:36:47 -352.400066 0.0131 BFGS: 145 23:36:47 -352.400126 0.0113 BFGS: 146 23:36:47 -352.400119 0.0059 BFGS: 147 23:36:47 -352.400098 0.0052 BFGS: 148 23:36:47 -352.400079 0.0089 BFGS: 149 23:36:47 -352.400066 0.0122 BFGS: 150 23:36:47 -352.400070 0.0110 BFGS: 151 23:36:47 -352.400088 0.0060 BFGS: 152 23:36:47 -352.400103 0.0036 BFGS: 153 23:36:47 -352.400112 0.0030 BFGS: 154 23:36:47 -352.400115 0.0033 BFGS: 155 23:36:47 -352.400111 0.0020 BFGS: 156 23:36:47 -352.400107 0.0004 BFGS: 157 23:36:47 -352.400106 0.0004 BFGS: 158 23:36:48 -352.400107 0.0004 BFGS: 159 23:36:48 -352.400107 0.0004 BFGS: 160 23:36:48 -352.400108 0.0004 BFGS: 161 23:36:48 -352.400109 0.0007 BFGS: 162 23:36:48 -352.400111 0.0011 BFGS: 163 23:36:48 -352.400112 0.0012 BFGS: 164 23:36:48 -352.400111 0.0009 BFGS: 165 23:36:48 -352.400109 0.0003 BFGS: 166 23:36:48 -352.400108 0.0001 BFGS: 167 23:36:48 -352.400108 0.0000 BFGS: 168 23:36:48 -352.400108 0.0000 BFGS: 169 23:36:48 -352.400108 0.0000 BFGS: 170 23:36:48 -352.400108 0.0000 BFGS: 171 23:36:48 -352.400108 0.0000 BFGS: 172 23:36:48 -352.400108 0.0000 BFGS: 173 23:36:48 -352.400108 0.0000 BFGS: 174 23:36:48 -352.400108 0.0000 BFGS: 175 23:36:48 -352.400108 0.0000 BFGS: 176 23:36:48 -352.400108 0.0000 BFGS: 177 23:36:48 -352.400108 0.0000 BFGS: 178 23:36:48 -352.400108 0.0000 BFGS: 179 23:36:48 -352.400108 0.0000 BFGS: 180 23:36:48 -352.400108 0.0000 BFGS: 181 23:36:48 -352.400108 0.0000 BFGS: 182 23:36:48 -352.400108 0.0000 BFGS: 183 23:36:48 -352.400108 0.0000 BFGS: 184 23:36:48 -352.400108 0.0000 BFGS: 185 23:36:48 -352.400108 0.0000 BFGS: 186 23:36:48 -352.400108 0.0000 Minimization converged after 186 steps. Maximum force component: 7.714888212641352e-09 eV/Angstrom Maximum stress component: 5.840984754116844e-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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [1.00000000e+00 2.74816813e-01 2.50000000e-01] [1.59959732e-15 7.25183187e-01 7.50000000e-01] [5.95503069e-02 2.74415548e-01 9.59188624e-01] [9.40449693e-01 2.74415548e-01 5.40811376e-01] [9.40449693e-01 7.25584452e-01 4.08113755e-02] [5.95503069e-02 7.25584452e-01 4.59188624e-01] [7.41503982e-01 2.20432186e-01 9.90643580e-01] [2.58496018e-01 2.20432186e-01 5.09356420e-01] [2.58496018e-01 7.79567814e-01 9.35642047e-03] [7.41503982e-01 7.79567814e-01 4.90643580e-01] [1.18787444e-01 2.25091519e-01 1.22135587e-01] [8.81212556e-01 2.25091519e-01 3.77864413e-01] [8.81212556e-01 7.74908481e-01 8.77864413e-01] [1.18787444e-01 7.74908481e-01 6.22135587e-01] [6.62745498e-01 5.16197915e-01 9.68430159e-01] [3.37254502e-01 5.16197915e-01 5.31569841e-01] [3.37254502e-01 4.83802085e-01 3.15698406e-02] [6.62745498e-01 4.83802085e-01 4.68430159e-01] [6.47161973e-01 6.85858116e-01 9.29858547e-02] [3.52838027e-01 6.85858116e-01 4.07014145e-01] [3.52838027e-01 3.14141884e-01 9.07014145e-01] [6.47161973e-01 3.14141884e-01 5.92985855e-01] [9.51728299e-01 4.85763638e-01 1.34011420e-01] [4.82717006e-02 4.85763638e-01 3.65988580e-01] [4.82717006e-02 5.14236362e-01 8.65988580e-01] [9.51728299e-01 5.14236362e-01 6.34011420e-01] [6.73320099e-01 4.16889615e-01 2.44072858e-01] [3.26679901e-01 4.16889615e-01 2.55927142e-01] [3.26679901e-01 5.83110385e-01 7.55927142e-01] [6.73320099e-01 5.83110385e-01 7.44072858e-01] [3.96846133e-01 6.41084019e-01 1.66615785e-01] [6.03153867e-01 6.41084019e-01 3.33384215e-01] [6.03153867e-01 3.58915981e-01 8.33384215e-01] [3.96846133e-01 3.58915981e-01 6.66615785e-01] [5.00000000e-01 5.26347249e-01 2.50000000e-01] [5.00000000e-01 4.73652751e-01 7.50000000e-01] [9.80838298e-01 1.78359650e-01 1.92745692e-02] [1.91617023e-02 1.78359650e-01 4.80725431e-01] [1.91617023e-02 8.21640350e-01 9.80725431e-01] [9.80838298e-01 8.21640350e-01 5.19274569e-01] [7.99959742e-01 6.02910178e-01 6.00152692e-02] [2.00040258e-01 6.02910178e-01 4.39984731e-01] [2.00040258e-01 3.97089822e-01 9.39984731e-01] [7.99959742e-01 3.97089822e-01 5.60015269e-01] [8.97944703e-01 3.48783751e-01 3.09827856e-01] [1.02055297e-01 3.48783751e-01 1.90172144e-01] [1.02055297e-01 6.51216249e-01 6.90172144e-01] [8.97944703e-01 6.51216249e-01 8.09827856e-01] [4.11892780e-01 6.50623741e-01 7.48703328e-02] [5.88107220e-01 6.50623741e-01 4.25129667e-01] [5.88107220e-01 3.49376259e-01 9.25129667e-01] [4.11892780e-01 3.49376259e-01 5.74870333e-01]] cellpar = Cell([[7.217771109168684, 9.06057748874156e-19, -0.017908468726108715], [1.0922835344952312e-18, 8.671183447014593, -1.323409915446698e-18], [-7.579974264404378, -3.6397306156513094e-18, 15.100608275883031]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.81679992e-28 -3.02999828e-09 4.62443194e-28] [ 3.81679992e-28 3.02999828e-09 -4.62443194e-28] [-1.10418840e-09 -1.66173918e-09 4.14691509e-09] [ 1.10418840e-09 -1.66173918e-09 -4.14691509e-09] [ 1.10418840e-09 1.66173918e-09 -4.14691509e-09] [-1.10418840e-09 1.66173918e-09 4.14691509e-09] [ 3.76324967e-09 -1.14311555e-09 1.16567194e-09] [-3.76324967e-09 -1.14311555e-09 -1.16567194e-09] [-3.76324967e-09 1.14311555e-09 -1.16567194e-09] [ 3.76324967e-09 1.14311555e-09 1.16567194e-09] [ 3.26732369e-10 -3.50453857e-09 -4.39477591e-09] [-3.26732369e-10 -3.50453857e-09 4.39477591e-09] [-3.26732369e-10 3.50453857e-09 4.39477591e-09] [ 3.26732369e-10 3.50453857e-09 -4.39477591e-09] [-1.12843979e-09 -1.95980840e-09 1.08914889e-09] [ 1.12843979e-09 -1.95980840e-09 -1.08914889e-09] [ 1.12843979e-09 1.95980840e-09 -1.08914889e-09] [-1.12843979e-09 1.95980840e-09 1.08914889e-09] [-1.86731078e-10 6.48579769e-10 6.34359447e-10] [ 1.86731078e-10 6.48579769e-10 -6.34359447e-10] [ 1.86731078e-10 -6.48579769e-10 -6.34359447e-10] [-1.86731078e-10 -6.48579769e-10 6.34359447e-10] [-2.21742565e-09 1.97817187e-09 -1.07958325e-09] [ 2.21742565e-09 1.97817187e-09 1.07958325e-09] [ 2.21742565e-09 -1.97817187e-09 1.07958325e-09] [-2.21742565e-09 -1.97817187e-09 -1.07958325e-09] [-1.42661609e-09 1.29078606e-11 -9.33942302e-10] [ 1.42661609e-09 1.29078606e-11 9.33942302e-10] [ 1.42661609e-09 -1.29078606e-11 9.33942302e-10] [-1.42661609e-09 -1.29078606e-11 -9.33942302e-10] [ 1.97846470e-09 -1.83992857e-09 2.96551344e-10] [-1.97846470e-09 -1.83992857e-09 -2.96551344e-10] [-1.97846470e-09 1.83992857e-09 -2.96551344e-10] [ 1.97846470e-09 1.83992857e-09 2.96551344e-10] [ 1.25403950e-23 3.01297439e-09 -2.49823207e-23] [-1.25403950e-23 -3.01297439e-09 2.49823207e-23] [ 9.77283559e-10 5.84332493e-09 -7.71488821e-09] [-9.77283559e-10 5.84332493e-09 7.71488821e-09] [-9.77283559e-10 -5.84332493e-09 7.71488821e-09] [ 9.77283559e-10 -5.84332493e-09 -7.71488821e-09] [ 4.83499685e-09 9.40351316e-10 -3.24177413e-09] [-4.83499685e-09 9.40351316e-10 3.24177413e-09] [-4.83499685e-09 -9.40351316e-10 3.24177413e-09] [ 4.83499685e-09 -9.40351316e-10 -3.24177413e-09] [-8.81328449e-10 4.79626343e-09 -6.41270419e-09] [ 8.81328449e-10 4.79626343e-09 6.41270419e-09] [ 8.81328449e-10 -4.79626343e-09 6.41270419e-09] [-8.81328449e-10 -4.79626343e-09 -6.41270419e-09] [-3.02962988e-09 -3.27938270e-09 -2.94832952e-10] [ 3.02962988e-09 -3.27938270e-09 2.94832952e-10] [ 3.02962988e-09 3.27938270e-09 2.94832952e-10] [-3.02962988e-09 3.27938270e-09 -2.94832952e-10]] stress = [ 5.84098475e-11 1.57080511e-11 7.10144343e-12 1.25896422e-30 -9.40333571e-13 -5.46036718e-30] energy per atom = -6.429921298225138 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0