element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g 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: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] 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 = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 15:10:32 -300.776195 3.800348 BFGS: 1 15:10:32 -299.111687 34.365705 BFGS: 2 15:10:32 -303.022857 2.035492 BFGS: 3 15:10:32 -303.446252 2.173494 BFGS: 4 15:10:32 -304.147618 2.085195 BFGS: 5 15:10:33 -304.718575 1.497362 BFGS: 6 15:10:33 -305.028872 1.122161 BFGS: 7 15:10:33 -305.169306 1.342863 BFGS: 8 15:10:33 -305.838054 6.315587 BFGS: 9 15:10:33 -306.292845 9.550869 BFGS: 10 15:10:34 -307.544712 2.793934 BFGS: 11 15:10:34 -305.868021 7.100713 BFGS: 12 15:10:34 -307.596120 3.792315 BFGS: 13 15:10:34 -306.873264 4.775240 BFGS: 14 15:10:34 -307.529495 4.516599 BFGS: 15 15:10:35 -304.897158 2.132456 BFGS: 16 15:10:35 -305.548185 4.808561 BFGS: 17 15:10:35 -307.377281 2.047760 BFGS: 18 15:10:36 -306.185454 10.774565 BFGS: 19 15:10:36 -307.077075 11.436875 BFGS: 20 15:10:36 -307.717383 2.024598 BFGS: 21 15:10:36 -307.745220 1.084030 BFGS: 22 15:10:37 -307.767296 0.677631 BFGS: 23 15:10:37 -307.845611 0.873668 BFGS: 24 15:10:37 -307.912898 1.480331 BFGS: 25 15:10:37 -307.977997 1.741348 BFGS: 26 15:10:37 -308.040185 1.775455 BFGS: 27 15:10:38 -308.079500 1.871870 BFGS: 28 15:10:38 -308.140820 1.515888 BFGS: 29 15:10:38 -308.189080 1.151545 BFGS: 30 15:10:38 -308.228259 0.768874 BFGS: 31 15:10:39 -308.259211 0.470202 BFGS: 32 15:10:39 -308.284617 0.476572 BFGS: 33 15:10:39 -308.306297 0.466849 BFGS: 34 15:10:39 -308.325191 0.453055 BFGS: 35 15:10:39 -308.342829 0.432913 BFGS: 36 15:10:39 -308.359918 0.468251 BFGS: 37 15:10:39 -308.376836 0.526697 BFGS: 38 15:10:39 -308.393724 0.549906 BFGS: 39 15:10:39 -308.410589 0.539018 BFGS: 40 15:10:39 -308.427244 0.493408 BFGS: 41 15:10:39 -308.443589 0.430654 BFGS: 42 15:10:39 -308.459441 0.472636 BFGS: 43 15:10:39 -308.474410 0.511678 BFGS: 44 15:10:39 -308.488147 0.541450 BFGS: 45 15:10:40 -308.496408 0.534786 BFGS: 46 15:10:40 -308.504833 0.493277 BFGS: 47 15:10:40 -308.510817 0.436857 BFGS: 48 15:10:40 -308.517199 0.374497 BFGS: 49 15:10:40 -308.526922 0.326255 BFGS: 50 15:10:40 -308.539204 0.377205 BFGS: 51 15:10:40 -308.551174 0.401037 BFGS: 52 15:10:40 -308.563473 0.403005 BFGS: 53 15:10:40 -308.576171 0.393695 BFGS: 54 15:10:40 -308.588873 0.371541 BFGS: 55 15:10:40 -308.601457 0.342824 BFGS: 56 15:10:40 -308.613638 0.304996 BFGS: 57 15:10:40 -308.625201 0.263752 BFGS: 58 15:10:40 -308.635859 0.220634 BFGS: 59 15:10:40 -308.645436 0.178585 BFGS: 60 15:10:41 -308.653757 0.129357 BFGS: 61 15:10:41 -308.660524 0.088696 BFGS: 62 15:10:41 -308.665569 0.083231 BFGS: 63 15:10:41 -308.669047 0.120488 BFGS: 64 15:10:41 -308.670397 0.162852 BFGS: 65 15:10:41 -308.672262 0.156398 BFGS: 66 15:10:41 -308.674249 0.157799 BFGS: 67 15:10:41 -308.675052 0.143326 BFGS: 68 15:10:41 -308.675191 0.137782 BFGS: 69 15:10:41 -308.675588 0.132749 BFGS: 70 15:10:41 -308.676242 0.134359 BFGS: 71 15:10:42 -308.677341 0.141421 BFGS: 72 15:10:42 -308.678661 0.148564 BFGS: 73 15:10:42 -308.680199 0.150927 BFGS: 74 15:10:42 -308.681644 0.145083 BFGS: 75 15:10:42 -308.682628 0.132920 BFGS: 76 15:10:42 -308.683147 0.121488 BFGS: 77 15:10:42 -308.683462 0.115598 BFGS: 78 15:10:42 -308.683805 0.117711 BFGS: 79 15:10:42 -308.684249 0.126020 BFGS: 80 15:10:42 -308.684774 0.133454 BFGS: 81 15:10:42 -308.685312 0.136189 BFGS: 82 15:10:42 -308.685848 0.133902 BFGS: 83 15:10:42 -308.686202 0.127551 BFGS: 84 15:10:42 -308.686306 0.121282 BFGS: 85 15:10:43 -308.686309 0.117805 BFGS: 86 15:10:43 -308.686342 0.116333 BFGS: 87 15:10:43 -308.686498 0.116782 BFGS: 88 15:10:43 -308.686731 0.118085 BFGS: 89 15:10:43 -308.687179 0.119861 BFGS: 90 15:10:43 -308.687571 0.119273 BFGS: 91 15:10:43 -308.687796 0.116955 BFGS: 92 15:10:43 -308.687839 0.114025 BFGS: 93 15:10:43 -308.687841 0.113012 BFGS: 94 15:10:43 -308.687715 0.113269 BFGS: 95 15:10:44 -308.687628 0.115323 BFGS: 96 15:10:44 -308.687652 0.117457 BFGS: 97 15:10:44 -308.687772 0.118655 BFGS: 98 15:10:44 -308.687909 0.118061 BFGS: 99 15:10:44 -308.688040 0.116340 BFGS: 100 15:10:44 -308.688151 0.113830 BFGS: 101 15:10:44 -308.688233 0.110873 BFGS: 102 15:10:44 -308.688242 0.109188 BFGS: 103 15:10:44 -308.688200 0.109433 BFGS: 104 15:10:44 -308.688162 0.110422 BFGS: 105 15:10:44 -308.688132 0.111535 BFGS: 106 15:10:44 -308.688119 0.112274 BFGS: 107 15:10:44 -308.688109 0.112985 BFGS: 108 15:10:45 -308.688109 0.113154 BFGS: 109 15:10:45 -308.688110 0.113602 BFGS: 110 15:10:45 -308.688111 0.113813 BFGS: 111 15:10:45 -308.688117 0.114356 BFGS: 112 15:10:45 -308.688127 0.115052 BFGS: 113 15:10:45 -308.688146 0.116232 BFGS: 114 15:10:45 -308.688181 0.118048 BFGS: 115 15:10:45 -308.688250 0.120951 BFGS: 116 15:10:45 -308.688390 0.125469 BFGS: 117 15:10:45 -308.688690 0.132373 BFGS: 118 15:10:45 -308.689356 0.142334 BFGS: 119 15:10:45 -308.690856 0.154926 BFGS: 120 15:10:45 -308.693412 0.162517 BFGS: 121 15:10:45 -308.696831 0.161207 BFGS: 122 15:10:45 -308.701170 0.168014 BFGS: 123 15:10:46 -308.706242 0.155849 BFGS: 124 15:10:46 -308.711057 0.114512 BFGS: 125 15:10:46 -308.712558 0.051363 BFGS: 126 15:10:46 -308.712660 0.020676 BFGS: 127 15:10:46 -308.712659 0.001319 BFGS: 128 15:10:46 -308.712661 0.000430 BFGS: 129 15:10:46 -308.712662 0.000079 BFGS: 130 15:10:46 -308.712661 0.000024 BFGS: 131 15:10:46 -308.712661 0.000003 BFGS: 132 15:10:46 -308.712661 0.000001 BFGS: 133 15:10:47 -308.712661 0.000000 BFGS: 134 15:10:47 -308.712661 0.000000 BFGS: 135 15:10:47 -308.712661 0.000000 BFGS: 136 15:10:47 -308.712661 0.000000 Minimization converged after 136 steps. Maximum force component: 5.322309594644649e-09 eV/Angstrom Maximum stress component: 8.384154060469048e-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 = [[5.00000000e-01 7.06902055e-01 5.00000000e-01] [5.00000000e-01 2.93097945e-01 5.00000000e-01] [7.93097945e-01 1.00000000e+00 5.00000000e-01] [2.06902055e-01 1.92046379e-12 5.00000000e-01] [1.92001970e-12 7.93097945e-01 5.00000000e-01] [1.00000000e+00 2.06902055e-01 5.00000000e-01] [7.06902055e-01 5.00000000e-01 5.00000000e-01] [2.93097945e-01 5.00000000e-01 5.00000000e-01] [8.30904237e-01 1.69095763e-01 8.96650636e-01] [1.69095763e-01 8.30904237e-01 8.96650636e-01] [3.30904237e-01 3.30904237e-01 8.96650636e-01] [6.69095763e-01 6.69095763e-01 8.96650636e-01] [6.69095763e-01 3.30904237e-01 1.03349364e-01] [3.30904237e-01 6.69095763e-01 1.03349364e-01] [1.69095763e-01 1.69095763e-01 1.03349364e-01] [8.30904237e-01 8.30904237e-01 1.03349364e-01] [5.00000000e-01 8.18954430e-01 6.27501098e-12] [5.00000000e-01 1.81045570e-01 6.27500447e-12] [6.81045570e-01 1.38960721e-15 6.27500682e-12] [3.18954430e-01 1.00000000e+00 6.27500876e-12] [1.00000000e+00 6.81045570e-01 1.00000000e+00] [1.61606324e-15 3.18954430e-01 1.00000000e+00] [8.18954430e-01 5.00000000e-01 1.00000000e+00] [1.81045570e-01 5.00000000e-01 1.00000000e+00] [6.53041361e-01 1.53041361e-01 5.00000000e-01] [3.46958639e-01 8.46958639e-01 5.00000000e-01] [3.46958639e-01 1.53041361e-01 5.00000000e-01] [6.53041361e-01 8.46958639e-01 5.00000000e-01] [8.46958639e-01 3.46958639e-01 5.00000000e-01] [1.53041361e-01 6.53041361e-01 5.00000000e-01] [1.53041361e-01 3.46958639e-01 5.00000000e-01] [8.46958639e-01 6.53041361e-01 5.00000000e-01] [5.88395148e-01 7.64726667e-01 7.49797713e-01] [4.11604852e-01 2.35273333e-01 7.49797713e-01] [7.35273333e-01 8.83951478e-02 7.49797713e-01] [2.64726667e-01 9.11604852e-01 7.49797713e-01] [9.11604852e-01 7.35273333e-01 2.50202287e-01] [8.83951478e-02 2.64726667e-01 2.50202287e-01] [7.64726667e-01 4.11604852e-01 2.50202287e-01] [2.35273333e-01 5.88395148e-01 2.50202287e-01] [5.88395148e-01 2.35273333e-01 2.50202287e-01] [4.11604852e-01 7.64726667e-01 2.50202287e-01] [2.64726667e-01 8.83951478e-02 2.50202287e-01] [7.35273333e-01 9.11604852e-01 2.50202287e-01] [9.11604852e-01 2.64726667e-01 7.49797713e-01] [8.83951478e-02 7.35273333e-01 7.49797713e-01] [2.35273333e-01 4.11604852e-01 7.49797713e-01] [7.64726667e-01 5.88395148e-01 7.49797713e-01]] cellpar = Cell([[11.844674712908487, -1.52716817901304e-11, 1.73569416180727e-29], [1.5271681790130402e-11, 11.84467471290849, 1.1793370828691183e-17], [-1.5084090555673003e-31, 4.582964473706575e-18, 4.169104316934019]]) forces = [[ 4.58711466e-10 -8.72958713e-11 2.47178016e-10] [-4.58711466e-10 8.72958713e-11 2.47178016e-10] [ 8.72958713e-11 4.58711466e-10 2.47178016e-10] [-8.72958713e-11 -4.58711466e-10 2.47178016e-10] [-4.58711466e-10 8.72958713e-11 -2.47178016e-10] [ 4.58711466e-10 -8.72958713e-11 -2.47178016e-10] [-8.72958713e-11 -4.58711466e-10 -2.47178016e-10] [ 8.72958713e-11 4.58711466e-10 -2.47178016e-10] [ 4.45254560e-11 -8.37004817e-11 1.78051235e-10] [-4.45254560e-11 8.37004817e-11 1.78051235e-10] [ 8.37004817e-11 4.45254560e-11 1.78051235e-10] [-8.37004817e-11 -4.45254560e-11 1.78051235e-10] [-4.45254560e-11 8.37004817e-11 -1.78051235e-10] [ 4.45254560e-11 -8.37004817e-11 -1.78051235e-10] [-8.37004817e-11 -4.45254560e-11 -1.78051235e-10] [ 8.37004817e-11 4.45254560e-11 -1.78051235e-10] [ 1.57229473e-10 -6.50843784e-11 3.88475960e-11] [-1.57229473e-10 6.50843784e-11 3.88475960e-11] [ 6.50843784e-11 1.57229473e-10 3.88475960e-11] [-6.50843784e-11 -1.57229473e-10 3.88475960e-11] [-1.57229473e-10 6.50843784e-11 -3.88475960e-11] [ 1.57229473e-10 -6.50843784e-11 -3.88475960e-11] [-6.50843784e-11 -1.57229473e-10 -3.88475960e-11] [ 6.50843784e-11 1.57229473e-10 -3.88475960e-11] [-3.95692248e-11 -4.97444909e-11 1.07570772e-10] [ 3.95692248e-11 4.97444909e-11 1.07570772e-10] [ 4.97444909e-11 -3.95692248e-11 1.07570772e-10] [-4.97444909e-11 3.95692248e-11 1.07570772e-10] [ 3.95692248e-11 4.97444909e-11 -1.07570772e-10] [-3.95692248e-11 -4.97444909e-11 -1.07570772e-10] [-4.97444909e-11 3.95692248e-11 -1.07570772e-10] [ 4.97444909e-11 -3.95692248e-11 -1.07570772e-10] [-5.32230959e-09 1.81928898e-09 -3.98218082e-09] [ 5.32230959e-09 -1.81928898e-09 -3.98218082e-09] [-1.81928898e-09 -5.32230959e-09 -3.98218082e-09] [ 1.81928898e-09 5.32230959e-09 -3.98218082e-09] [ 5.32230959e-09 -1.81928898e-09 3.98218082e-09] [-5.32230959e-09 1.81928898e-09 3.98218082e-09] [ 1.81928898e-09 5.32230959e-09 3.98218082e-09] [-1.81928898e-09 -5.32230959e-09 3.98218082e-09] [-4.68833944e-09 -1.91658535e-09 3.37372671e-09] [ 4.68833944e-09 1.91658535e-09 3.37372671e-09] [ 1.91658535e-09 -4.68833944e-09 3.37372671e-09] [-1.91658535e-09 4.68833944e-09 3.37372671e-09] [ 4.68833944e-09 1.91658535e-09 -3.37372671e-09] [-4.68833944e-09 -1.91658535e-09 -3.37372671e-09] [-1.91658535e-09 4.68833944e-09 -3.37372671e-09] [ 1.91658535e-09 -4.68833944e-09 -3.37372671e-09]] stress = [-1.52094529e-11 -1.52094529e-11 8.38415406e-11 -1.20168676e-28 -1.02238509e-30 -9.21242778e-29] energy per atom = -6.335507156494743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_85_4g_2g, while relaxed is A2B_tP48_125_iklm_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.