element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_ad7e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'y3', 'z3', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5637', '0.64082237', '0.70845372', '134.8682', '0.73038232', '0.23425548', '0.51082416', '0.77374832', '0.082652172', '0.29309022', '0.24960055', '0.32459876', '0.75260547', '0.99054962', '0.70416014', '0.12203011', '0.49865211', '0.18752991', '0.09966747', '0.62791936', '0.93029778', '0.3672401', '0.15413141', '0.46058713', '0.40133319', '0.15974185', '0.62817267', '0.30513617', '0.65746554', '0.1088131', '0.31543533', '0.59506706', '0.86094786', '0.50404453', '0.10371885', '0.3726311', '0.50817076'] 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', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.26961768 0.76574452 0.78044184] [0.22625168 0.91734783 0.5193419 ] [0.75039945 0.67540124 0.50300492] [0.00945038 0.29583986 0.13148049] [0.50134789 0.81247009 0.60101536] [0.37208064 0.06970222 0.73932074] [0.84586859 0.53941287 0.24720178] [0.84025815 0.37182733 0.14539432] [0.34253446 0.8911869 0.65796979] [0.40493294 0.13905214 0.90897747] [0.89628115 0.6273689 0.40445191]] spacegroup = 14 cell = [[8.9044, 0, 0], [0, 8.0511, 0], [-0.037361148275636, 0, 8.9007215878601]] ========================================= Step Time Energy fmax BFGS: 0 23:42:56 -316.072144 3.4858 BFGS: 1 23:42:56 -314.862521 11.9097 BFGS: 2 23:42:56 -315.974502 2.9066 BFGS: 3 23:42:56 -316.572673 3.3788 BFGS: 4 23:42:56 -314.509924 11.2344 BFGS: 5 23:42:56 -316.824817 1.7263 BFGS: 6 23:42:56 -317.015039 0.9489 BFGS: 7 23:42:56 -317.088908 1.5121 BFGS: 8 23:42:56 -317.205177 0.8389 BFGS: 9 23:42:56 -317.281214 0.8979 BFGS: 10 23:42:56 -317.322844 0.6530 BFGS: 11 23:42:56 -317.452305 1.5150 BFGS: 12 23:42:56 -317.503667 0.5695 BFGS: 13 23:42:56 -317.549204 0.3824 BFGS: 14 23:42:56 -317.570324 0.3121 BFGS: 15 23:42:56 -317.590919 0.3236 BFGS: 16 23:42:56 -317.606950 0.1929 BFGS: 17 23:42:56 -317.614825 0.1577 BFGS: 18 23:42:57 -317.623043 0.1490 BFGS: 19 23:42:57 -317.629276 0.1712 BFGS: 20 23:42:57 -317.635991 0.2062 BFGS: 21 23:42:57 -317.643893 0.2289 BFGS: 22 23:42:57 -317.652567 0.2439 BFGS: 23 23:42:57 -317.671578 0.2052 BFGS: 24 23:42:57 -317.686732 0.1532 BFGS: 25 23:42:57 -317.696874 0.1103 BFGS: 26 23:42:57 -317.706035 0.1368 BFGS: 27 23:42:57 -317.710553 0.1181 BFGS: 28 23:42:57 -317.714271 0.0717 BFGS: 29 23:42:57 -317.716271 0.0663 BFGS: 30 23:42:57 -317.719259 0.1119 BFGS: 31 23:42:57 -317.722995 0.1183 BFGS: 32 23:42:57 -317.727348 0.1083 BFGS: 33 23:42:57 -317.731172 0.0968 BFGS: 34 23:42:57 -317.734526 0.0808 BFGS: 35 23:42:57 -317.737300 0.0948 BFGS: 36 23:42:57 -317.739368 0.0778 BFGS: 37 23:42:57 -317.740954 0.0809 BFGS: 38 23:42:57 -317.742723 0.0994 BFGS: 39 23:42:58 -317.745257 0.1259 BFGS: 40 23:42:58 -317.748552 0.1164 BFGS: 41 23:42:58 -317.751825 0.0654 BFGS: 42 23:42:58 -317.754493 0.0793 BFGS: 43 23:42:58 -317.756438 0.0847 BFGS: 44 23:42:58 -317.758248 0.1028 BFGS: 45 23:42:58 -317.759536 0.0954 BFGS: 46 23:42:58 -317.760783 0.1027 BFGS: 47 23:42:58 -317.761548 0.1378 BFGS: 48 23:42:58 -317.763100 0.0909 BFGS: 49 23:42:58 -317.764023 0.1578 BFGS: 50 23:42:58 -317.765523 0.0926 BFGS: 51 23:42:58 -317.766409 0.0879 BFGS: 52 23:42:58 -317.767691 0.1952 BFGS: 53 23:42:58 -317.768283 0.1131 BFGS: 54 23:42:58 -317.768884 0.1238 BFGS: 55 23:42:58 -317.769254 0.0751 BFGS: 56 23:42:58 -317.769926 0.1000 BFGS: 57 23:42:58 -317.770521 0.1202 BFGS: 58 23:42:58 -317.771055 0.0680 BFGS: 59 23:42:59 -317.771089 0.0503 BFGS: 60 23:42:59 -317.771418 0.0494 BFGS: 61 23:42:59 -317.771440 0.0654 BFGS: 62 23:42:59 -317.771967 0.0657 BFGS: 63 23:42:59 -317.771978 0.0501 BFGS: 64 23:42:59 -317.772611 0.0435 BFGS: 65 23:42:59 -317.772473 0.0832 BFGS: 66 23:42:59 -317.773471 0.1350 BFGS: 67 23:42:59 -317.772886 0.1353 BFGS: 68 23:42:59 -317.774361 0.0896 BFGS: 69 23:42:59 -317.774128 0.0504 BFGS: 70 23:42:59 -317.775612 0.0978 BFGS: 71 23:42:59 -317.776833 0.1346 BFGS: 72 23:42:59 -317.778740 0.1354 BFGS: 73 23:42:59 -317.779936 0.0578 BFGS: 74 23:42:59 -317.781014 0.0480 BFGS: 75 23:42:59 -317.781588 0.1099 BFGS: 76 23:42:59 -317.782146 0.0784 BFGS: 77 23:42:59 -317.782129 0.0576 BFGS: 78 23:42:59 -317.780044 0.0418 BFGS: 79 23:43:00 -317.781567 0.0277 BFGS: 80 23:43:00 -317.781520 0.0186 BFGS: 81 23:43:00 -317.781520 0.0184 BFGS: 82 23:43:00 -317.781387 0.0169 BFGS: 83 23:43:00 -317.781426 0.0160 BFGS: 84 23:43:00 -317.781521 0.0152 BFGS: 85 23:43:00 -317.781724 0.0149 BFGS: 86 23:43:00 -317.781924 0.0146 BFGS: 87 23:43:00 -317.782176 0.0149 BFGS: 88 23:43:00 -317.782310 0.0172 BFGS: 89 23:43:00 -317.782292 0.0188 BFGS: 90 23:43:00 -317.782105 0.0203 BFGS: 91 23:43:00 -317.782044 0.0195 BFGS: 92 23:43:00 -317.782039 0.0231 BFGS: 93 23:43:00 -317.782306 0.0214 BFGS: 94 23:43:00 -317.782648 0.0159 BFGS: 95 23:43:00 -317.783015 0.0097 BFGS: 96 23:43:00 -317.783042 0.0048 BFGS: 97 23:43:00 -317.783088 0.0049 BFGS: 98 23:43:00 -317.783068 0.0062 BFGS: 99 23:43:01 -317.783050 0.0102 BFGS: 100 23:43:01 -317.782964 0.0137 BFGS: 101 23:43:01 -317.782876 0.0111 BFGS: 102 23:43:01 -317.782805 0.0086 BFGS: 103 23:43:01 -317.782772 0.0089 BFGS: 104 23:43:01 -317.782742 0.0092 BFGS: 105 23:43:01 -317.782710 0.0055 BFGS: 106 23:43:01 -317.782686 0.0020 BFGS: 107 23:43:01 -317.782674 0.0018 BFGS: 108 23:43:01 -317.782663 0.0017 BFGS: 109 23:43:01 -317.782642 0.0025 BFGS: 110 23:43:01 -317.782618 0.0029 BFGS: 111 23:43:01 -317.782602 0.0021 BFGS: 112 23:43:01 -317.782599 0.0014 BFGS: 113 23:43:01 -317.782603 0.0013 BFGS: 114 23:43:01 -317.782605 0.0024 BFGS: 115 23:43:01 -317.782598 0.0030 BFGS: 116 23:43:01 -317.782581 0.0022 BFGS: 117 23:43:01 -317.782563 0.0013 BFGS: 118 23:43:01 -317.782549 0.0022 BFGS: 119 23:43:02 -317.782534 0.0046 BFGS: 120 23:43:02 -317.782524 0.0076 BFGS: 121 23:43:02 -317.782536 0.0103 BFGS: 122 23:43:02 -317.782595 0.0098 BFGS: 123 23:43:02 -317.782677 0.0049 BFGS: 124 23:43:02 -317.782718 0.0010 BFGS: 125 23:43:02 -317.782723 0.0000 BFGS: 126 23:43:02 -317.782722 0.0000 BFGS: 127 23:43:02 -317.782722 0.0000 BFGS: 128 23:43:02 -317.782722 0.0000 BFGS: 129 23:43:02 -317.782722 0.0000 BFGS: 130 23:43:02 -317.782722 0.0000 BFGS: 131 23:43:02 -317.782722 0.0000 BFGS: 132 23:43:02 -317.782722 0.0000 BFGS: 133 23:43:02 -317.782722 0.0000 BFGS: 134 23:43:02 -317.782722 0.0000 BFGS: 135 23:43:02 -317.782722 0.0000 BFGS: 136 23:43:02 -317.782722 0.0000 BFGS: 137 23:43:02 -317.782722 0.0000 BFGS: 138 23:43:03 -317.782722 0.0000 BFGS: 139 23:43:03 -317.782722 0.0000 BFGS: 140 23:43:03 -317.782722 0.0000 BFGS: 141 23:43:03 -317.782722 0.0000 BFGS: 142 23:43:03 -317.782722 0.0000 BFGS: 143 23:43:03 -317.782722 0.0000 BFGS: 144 23:43:03 -317.782722 0.0000 BFGS: 145 23:43:03 -317.782722 0.0000 BFGS: 146 23:43:03 -317.782722 0.0000 BFGS: 147 23:43:03 -317.782722 0.0000 BFGS: 148 23:43:03 -317.782722 0.0000 BFGS: 149 23:43:03 -317.782722 0.0000 BFGS: 150 23:43:03 -317.782722 0.0000 BFGS: 151 23:43:03 -317.782722 0.0000 BFGS: 152 23:43:03 -317.782722 0.0000 BFGS: 153 23:43:03 -317.782722 0.0000 BFGS: 154 23:43:03 -317.782722 0.0000 BFGS: 155 23:43:03 -317.782722 0.0000 BFGS: 156 23:43:03 -317.782722 0.0000 BFGS: 157 23:43:03 -317.782722 0.0000 BFGS: 158 23:43:04 -317.782722 0.0000 BFGS: 159 23:43:04 -317.782722 0.0000 BFGS: 160 23:43:04 -317.782722 0.0000 BFGS: 161 23:43:04 -317.782722 0.0000 Minimization converged after 161 steps. Maximum force component: 4.922893868875388e-09 eV/Angstrom Maximum stress component: 3.387871127326344e-10 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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.00689596e-17 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.71346964e-01 7.75859222e-01 7.94291585e-01] [7.28653036e-01 2.75859222e-01 7.05708415e-01] [7.28653036e-01 2.24140778e-01 2.05708415e-01] [2.71346964e-01 7.24140778e-01 2.94291585e-01] [2.06802781e-01 8.97268749e-01 5.30076628e-01] [7.93197219e-01 3.97268749e-01 9.69923372e-01] [7.93197219e-01 1.02731251e-01 4.69923372e-01] [2.06802781e-01 6.02731251e-01 3.00766281e-02] [7.51096492e-01 6.65502302e-01 5.06688438e-01] [2.48903508e-01 1.65502302e-01 9.93311562e-01] [2.48903508e-01 3.34497698e-01 4.93311562e-01] [7.51096492e-01 8.34497698e-01 6.68843808e-03] [1.33970270e-02 2.78561171e-01 1.49516332e-01] [9.86602973e-01 7.78561171e-01 3.50483668e-01] [9.86602973e-01 7.21438829e-01 8.50483668e-01] [1.33970270e-02 2.21438829e-01 6.49516332e-01] [4.91580148e-01 8.02032397e-01 6.00798223e-01] [5.08419852e-01 3.02032397e-01 8.99201777e-01] [5.08419852e-01 1.97967603e-01 3.99201777e-01] [4.91580148e-01 6.97967603e-01 1.00798223e-01] [3.76370524e-01 6.38050332e-02 7.38152514e-01] [6.23629476e-01 5.63805033e-01 7.61847486e-01] [6.23629476e-01 9.36194967e-01 2.61847486e-01] [3.76370524e-01 4.36194967e-01 2.38152514e-01] [8.36676795e-01 5.16471788e-01 2.52923577e-01] [1.63323205e-01 1.64717884e-02 2.47076423e-01] [1.63323205e-01 4.83528212e-01 7.47076423e-01] [8.36676795e-01 9.83528212e-01 7.52923577e-01] [8.45819043e-01 3.57761409e-01 1.43097081e-01] [1.54180957e-01 8.57761409e-01 3.56902919e-01] [1.54180957e-01 6.42238591e-01 8.56902919e-01] [8.45819043e-01 1.42238591e-01 6.43097081e-01] [3.37955163e-01 8.87800048e-01 6.60996110e-01] [6.62044837e-01 3.87800048e-01 8.39003890e-01] [6.62044837e-01 1.12199952e-01 3.39003890e-01] [3.37955163e-01 6.12199952e-01 1.60996110e-01] [4.07829721e-01 1.36643186e-01 9.07167906e-01] [5.92170279e-01 6.36643186e-01 5.92832094e-01] [5.92170279e-01 8.63356814e-01 9.28320944e-02] [4.07829721e-01 3.63356814e-01 4.07167906e-01] [8.93369719e-01 6.18539492e-01 4.00746668e-01] [1.06630281e-01 1.18539492e-01 9.92533323e-02] [1.06630281e-01 3.81460508e-01 5.99253332e-01] [8.93369719e-01 8.81460508e-01 9.00746668e-01]] cellpar = Cell([[8.663112716303937, -8.496388153344939e-19, -0.03656737915145003], [-7.746232928980944e-19, 8.067691916332986, -3.901772675736081e-18], [-0.0729436089984859, -4.2784757114512756e-18, 8.680446608732936]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.92289387e-09 -2.59032745e-09 -1.88662669e-09] [ 4.92289387e-09 -2.59032745e-09 1.88662669e-09] [ 4.92289387e-09 2.59032745e-09 1.88662669e-09] [-4.92289387e-09 2.59032745e-09 -1.88662669e-09] [ 1.94374131e-10 -1.91755704e-09 -4.68650286e-09] [-1.94374131e-10 -1.91755704e-09 4.68650286e-09] [-1.94374131e-10 1.91755704e-09 4.68650286e-09] [ 1.94374131e-10 1.91755704e-09 -4.68650286e-09] [-2.40300374e-09 -1.82309842e-09 5.79293639e-10] [ 2.40300374e-09 -1.82309842e-09 -5.79293639e-10] [ 2.40300374e-09 1.82309842e-09 -5.79293639e-10] [-2.40300374e-09 1.82309842e-09 5.79293639e-10] [-4.57832991e-09 -1.49097126e-09 -1.86778516e-09] [ 4.57832991e-09 -1.49097126e-09 1.86778516e-09] [ 4.57832991e-09 1.49097126e-09 1.86778516e-09] [-4.57832991e-09 1.49097126e-09 -1.86778516e-09] [ 1.49960330e-09 -4.51630513e-09 3.76850993e-10] [-1.49960330e-09 -4.51630513e-09 -3.76850993e-10] [-1.49960330e-09 4.51630513e-09 -3.76850993e-10] [ 1.49960330e-09 4.51630513e-09 3.76850993e-10] [-5.92368922e-10 -9.91831317e-10 3.40817184e-09] [ 5.92368922e-10 -9.91831317e-10 -3.40817184e-09] [ 5.92368922e-10 9.91831317e-10 -3.40817184e-09] [-5.92368922e-10 9.91831317e-10 3.40817184e-09] [ 3.24914175e-09 -3.48780143e-09 -3.75050935e-10] [-3.24914175e-09 -3.48780143e-09 3.75050935e-10] [-3.24914175e-09 3.48780143e-09 3.75050935e-10] [ 3.24914175e-09 3.48780143e-09 -3.75050935e-10] [-2.25923604e-11 -4.49428670e-09 -1.14806016e-09] [ 2.25923604e-11 -4.49428670e-09 1.14806016e-09] [ 2.25923604e-11 4.49428670e-09 1.14806016e-09] [-2.25923604e-11 4.49428670e-09 -1.14806016e-09] [-3.12121495e-10 1.56796933e-09 4.19033958e-09] [ 3.12121495e-10 1.56796933e-09 -4.19033958e-09] [ 3.12121495e-10 -1.56796933e-09 -4.19033958e-09] [-3.12121495e-10 -1.56796933e-09 4.19033958e-09] [ 7.06120145e-10 -3.28783651e-09 1.35324912e-09] [-7.06120145e-10 -3.28783651e-09 -1.35324912e-09] [-7.06120145e-10 3.28783651e-09 -1.35324912e-09] [ 7.06120145e-10 3.28783651e-09 1.35324912e-09] [ 4.59678253e-09 1.85100245e-09 1.71668915e-09] [-4.59678253e-09 1.85100245e-09 -1.71668915e-09] [-4.59678253e-09 -1.85100245e-09 -1.71668915e-09] [ 4.59678253e-09 -1.85100245e-09 1.71668915e-09]] stress = [3.32343403e-10 3.38787113e-10 3.04819331e-10 1.60326431e-30 2.05049068e-11 3.68297408e-30] energy per atom = -6.52446027261461 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_ad7e_4e, while relaxed is A2B_mP48_14_ab7e_4e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.