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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 23:25:15 -319.275910 1.2693 BFGS: 1 23:25:15 -319.556235 0.8433 BFGS: 2 23:25:15 -319.739606 0.6346 BFGS: 3 23:25:15 -319.895128 0.6558 BFGS: 4 23:25:15 -319.975567 0.3678 BFGS: 5 23:25:15 -320.023731 0.3023 BFGS: 6 23:25:15 -320.084729 0.4317 BFGS: 7 23:25:15 -320.149729 0.4724 BFGS: 8 23:25:15 -320.197354 0.2944 BFGS: 9 23:25:15 -320.216229 0.1431 BFGS: 10 23:25:15 -320.224351 0.1336 BFGS: 11 23:25:15 -320.231980 0.1615 BFGS: 12 23:25:15 -320.238495 0.1161 BFGS: 13 23:25:15 -320.242071 0.0674 BFGS: 14 23:25:15 -320.244583 0.0726 BFGS: 15 23:25:15 -320.247879 0.1109 BFGS: 16 23:25:15 -320.251986 0.1062 BFGS: 17 23:25:15 -320.256057 0.1011 BFGS: 18 23:25:15 -320.259511 0.0849 BFGS: 19 23:25:15 -320.262666 0.1016 BFGS: 20 23:25:15 -320.265597 0.1017 BFGS: 21 23:25:15 -320.267587 0.0676 BFGS: 22 23:25:15 -320.268475 0.0316 BFGS: 23 23:25:15 -320.268924 0.0315 BFGS: 24 23:25:15 -320.269325 0.0311 BFGS: 25 23:25:15 -320.269693 0.0330 BFGS: 26 23:25:15 -320.270031 0.0297 BFGS: 27 23:25:15 -320.270365 0.0295 BFGS: 28 23:25:15 -320.270735 0.0339 BFGS: 29 23:25:15 -320.271100 0.0292 BFGS: 30 23:25:15 -320.271426 0.0273 BFGS: 31 23:25:15 -320.271769 0.0278 BFGS: 32 23:25:15 -320.272228 0.0471 BFGS: 33 23:25:15 -320.272775 0.0476 BFGS: 34 23:25:15 -320.273211 0.0337 BFGS: 35 23:25:15 -320.273447 0.0263 BFGS: 36 23:25:15 -320.273595 0.0194 BFGS: 37 23:25:16 -320.273763 0.0262 BFGS: 38 23:25:16 -320.273957 0.0213 BFGS: 39 23:25:16 -320.274132 0.0253 BFGS: 40 23:25:16 -320.274284 0.0216 BFGS: 41 23:25:16 -320.274447 0.0241 BFGS: 42 23:25:16 -320.274621 0.0233 BFGS: 43 23:25:16 -320.274750 0.0160 BFGS: 44 23:25:16 -320.274819 0.0110 BFGS: 45 23:25:16 -320.274865 0.0125 BFGS: 46 23:25:16 -320.274918 0.0150 BFGS: 47 23:25:16 -320.274970 0.0104 BFGS: 48 23:25:16 -320.275005 0.0097 BFGS: 49 23:25:16 -320.275028 0.0099 BFGS: 50 23:25:16 -320.275057 0.0122 BFGS: 51 23:25:16 -320.275109 0.0160 BFGS: 52 23:25:16 -320.275185 0.0166 BFGS: 53 23:25:16 -320.275263 0.0137 BFGS: 54 23:25:16 -320.275316 0.0107 BFGS: 55 23:25:16 -320.275354 0.0104 BFGS: 56 23:25:16 -320.275397 0.0110 BFGS: 57 23:25:16 -320.275458 0.0111 BFGS: 58 23:25:16 -320.275529 0.0103 BFGS: 59 23:25:16 -320.275587 0.0105 BFGS: 60 23:25:16 -320.275624 0.0106 BFGS: 61 23:25:16 -320.275650 0.0103 BFGS: 62 23:25:16 -320.275677 0.0099 BFGS: 63 23:25:16 -320.275712 0.0093 BFGS: 64 23:25:16 -320.275757 0.0127 BFGS: 65 23:25:16 -320.275800 0.0117 BFGS: 66 23:25:16 -320.275826 0.0082 BFGS: 67 23:25:16 -320.275840 0.0085 BFGS: 68 23:25:16 -320.275856 0.0088 BFGS: 69 23:25:16 -320.275887 0.0126 BFGS: 70 23:25:16 -320.275939 0.0168 BFGS: 71 23:25:16 -320.276004 0.0147 BFGS: 72 23:25:16 -320.276054 0.0086 BFGS: 73 23:25:16 -320.276083 0.0079 BFGS: 74 23:25:16 -320.276105 0.0074 BFGS: 75 23:25:16 -320.276132 0.0092 BFGS: 76 23:25:16 -320.276156 0.0061 BFGS: 77 23:25:16 -320.276168 0.0042 BFGS: 78 23:25:16 -320.276175 0.0037 BFGS: 79 23:25:16 -320.276180 0.0039 BFGS: 80 23:25:16 -320.276185 0.0032 BFGS: 81 23:25:16 -320.276189 0.0026 BFGS: 82 23:25:16 -320.276191 0.0025 BFGS: 83 23:25:16 -320.276194 0.0036 BFGS: 84 23:25:16 -320.276200 0.0056 BFGS: 85 23:25:16 -320.276209 0.0065 BFGS: 86 23:25:16 -320.276218 0.0047 BFGS: 87 23:25:16 -320.276223 0.0025 BFGS: 88 23:25:16 -320.276224 0.0023 BFGS: 89 23:25:16 -320.276226 0.0021 BFGS: 90 23:25:16 -320.276228 0.0026 BFGS: 91 23:25:16 -320.276230 0.0024 BFGS: 92 23:25:16 -320.276233 0.0023 BFGS: 93 23:25:16 -320.276235 0.0020 BFGS: 94 23:25:16 -320.276236 0.0017 BFGS: 95 23:25:16 -320.276238 0.0018 BFGS: 96 23:25:16 -320.276239 0.0016 BFGS: 97 23:25:16 -320.276240 0.0015 BFGS: 98 23:25:16 -320.276241 0.0014 BFGS: 99 23:25:16 -320.276242 0.0017 BFGS: 100 23:25:16 -320.276245 0.0023 BFGS: 101 23:25:16 -320.276247 0.0018 BFGS: 102 23:25:16 -320.276249 0.0017 BFGS: 103 23:25:16 -320.276250 0.0017 BFGS: 104 23:25:16 -320.276252 0.0018 BFGS: 105 23:25:16 -320.276254 0.0026 BFGS: 106 23:25:16 -320.276257 0.0024 BFGS: 107 23:25:16 -320.276258 0.0010 BFGS: 108 23:25:16 -320.276259 0.0006 BFGS: 109 23:25:16 -320.276259 0.0005 BFGS: 110 23:25:16 -320.276259 0.0005 BFGS: 111 23:25:16 -320.276259 0.0005 BFGS: 112 23:25:16 -320.276259 0.0005 BFGS: 113 23:25:16 -320.276259 0.0006 BFGS: 114 23:25:16 -320.276260 0.0009 BFGS: 115 23:25:16 -320.276261 0.0011 BFGS: 116 23:25:16 -320.276262 0.0010 BFGS: 117 23:25:16 -320.276263 0.0004 BFGS: 118 23:25:16 -320.276263 0.0001 BFGS: 119 23:25:16 -320.276263 0.0000 BFGS: 120 23:25:16 -320.276263 0.0000 BFGS: 121 23:25:16 -320.276263 0.0000 BFGS: 122 23:25:16 -320.276263 0.0000 Minimization converged after 122 steps. Maximum force component: 3.4532484337324036e-09 eV/Angstrom Maximum stress component: 1.7667203157650414e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.71761987e-37 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.79707369e-01 7.64582911e-01 7.92276649e-01] [7.20292631e-01 2.64582911e-01 7.07723351e-01] [7.20292631e-01 2.35417089e-01 2.07723351e-01] [2.79707369e-01 7.35417089e-01 2.92276649e-01] [2.12541493e-01 9.16673230e-01 5.27852508e-01] [7.87458507e-01 4.16673230e-01 9.72147492e-01] [7.87458507e-01 8.33267699e-02 4.72147492e-01] [2.12541493e-01 5.83326770e-01 2.78525077e-02] [7.50297023e-01 6.88938142e-01 5.00206839e-01] [2.49702977e-01 1.88938142e-01 9.99793161e-01] [2.49702977e-01 3.11061858e-01 4.99793161e-01] [7.50297023e-01 8.11061858e-01 2.06839488e-04] [5.59394385e-03 2.88582925e-01 1.41887833e-01] [9.94406056e-01 7.88582925e-01 3.58112167e-01] [9.94406056e-01 7.11417075e-01 8.58112167e-01] [5.59394385e-03 2.11417075e-01 6.41887833e-01] [4.91014043e-01 8.12151525e-01 5.98817894e-01] [5.08985957e-01 3.12151525e-01 9.01182106e-01] [5.08985957e-01 1.87848475e-01 4.01182106e-01] [4.91014043e-01 6.87848475e-01 9.88178940e-02] [3.67966695e-01 6.62975826e-02 7.49129781e-01] [6.32033305e-01 5.66297583e-01 7.50870219e-01] [6.32033305e-01 9.33702417e-01 2.50870219e-01] [3.67966695e-01 4.33702417e-01 2.49129781e-01] [8.36507797e-01 5.35972266e-01 2.49030899e-01] [1.63492203e-01 3.59722660e-02 2.50969101e-01] [1.63492203e-01 4.64027734e-01 7.50969101e-01] [8.36507797e-01 9.64027734e-01 7.49030899e-01] [8.38738969e-01 3.71030304e-01 1.43472401e-01] [1.61261031e-01 8.71030304e-01 3.56527599e-01] [1.61261031e-01 6.28969696e-01 8.56527599e-01] [8.38738969e-01 1.28969696e-01 6.43472401e-01] [3.35951721e-01 8.91853546e-01 6.62264977e-01] [6.64048279e-01 3.91853546e-01 8.37735023e-01] [6.64048279e-01 1.08146454e-01 3.37735023e-01] [3.35951721e-01 6.08146454e-01 1.62264977e-01] [4.05315755e-01 1.46051883e-01 9.13139882e-01] [5.94684245e-01 6.46051883e-01 5.86860118e-01] [5.94684245e-01 8.53948117e-01 8.68601182e-02] [4.05315755e-01 3.53948117e-01 4.13139882e-01] [8.93753432e-01 6.27344700e-01 4.02391550e-01] [1.06246568e-01 1.27344700e-01 9.76084499e-02] [1.06246568e-01 3.72655300e-01 5.97608450e-01] [8.93753432e-01 8.72655300e-01 9.02391550e-01]] cellpar = Cell([[8.943902868667188, -5.2888258022476464e-20, -0.03421525567364639], [-5.1177598470186444e-20, 8.094602587678146, -3.3651596589874493e-19], [-0.07180518803481145, -3.7241805756643764e-19, 8.96303531199594]]) 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] [ 1.99916729e-09 2.44176192e-09 -2.50522998e-09] [-1.99916729e-09 2.44176192e-09 2.50522998e-09] [-1.99916729e-09 -2.44176192e-09 2.50522998e-09] [ 1.99916729e-09 -2.44176192e-09 -2.50522998e-09] [ 3.95876423e-10 4.47972326e-10 3.02728745e-10] [-3.95876423e-10 4.47972326e-10 -3.02728745e-10] [-3.95876423e-10 -4.47972326e-10 -3.02728745e-10] [ 3.95876423e-10 -4.47972326e-10 3.02728745e-10] [-3.45324843e-09 -2.76773604e-11 2.17177377e-09] [ 3.45324843e-09 -2.76773604e-11 -2.17177377e-09] [ 3.45324843e-09 2.76773604e-11 -2.17177377e-09] [-3.45324843e-09 2.76773604e-11 2.17177377e-09] [ 5.47935308e-11 3.34888686e-10 2.54293996e-10] [-5.47935308e-11 3.34888686e-10 -2.54293996e-10] [-5.47935308e-11 -3.34888686e-10 -2.54293996e-10] [ 5.47935308e-11 -3.34888686e-10 2.54293996e-10] [ 1.00506173e-09 -2.76847789e-10 -1.48151144e-10] [-1.00506173e-09 -2.76847789e-10 1.48151144e-10] [-1.00506173e-09 2.76847789e-10 1.48151144e-10] [ 1.00506173e-09 2.76847789e-10 -1.48151144e-10] [-1.97893459e-10 -5.05252667e-10 -1.22201892e-09] [ 1.97893459e-10 -5.05252667e-10 1.22201892e-09] [ 1.97893459e-10 5.05252667e-10 1.22201892e-09] [-1.97893459e-10 5.05252667e-10 -1.22201892e-09] [-3.97576486e-10 2.49552774e-10 -2.52135930e-10] [ 3.97576486e-10 2.49552774e-10 2.52135930e-10] [ 3.97576486e-10 -2.49552774e-10 2.52135930e-10] [-3.97576486e-10 -2.49552774e-10 -2.52135930e-10] [ 9.26411984e-10 2.63085238e-10 -2.28610559e-10] [-9.26411984e-10 2.63085238e-10 2.28610559e-10] [-9.26411984e-10 -2.63085238e-10 2.28610559e-10] [ 9.26411984e-10 -2.63085238e-10 -2.28610559e-10] [-2.99010529e-09 -1.27943732e-09 2.33534834e-09] [ 2.99010529e-09 -1.27943732e-09 -2.33534834e-09] [ 2.99010529e-09 1.27943732e-09 -2.33534834e-09] [-2.99010529e-09 1.27943732e-09 2.33534834e-09] [-2.19633025e-09 1.25770548e-10 3.11087037e-09] [ 2.19633025e-09 1.25770548e-10 -3.11087037e-09] [ 2.19633025e-09 -1.25770548e-10 -3.11087037e-09] [-2.19633025e-09 -1.25770548e-10 3.11087037e-09] [ 1.88615676e-09 -1.87512837e-09 4.47904835e-10] [-1.88615676e-09 -1.87512837e-09 -4.47904835e-10] [-1.88615676e-09 1.87512837e-09 -4.47904835e-10] [ 1.88615676e-09 1.87512837e-09 4.47904835e-10]] stress = [-6.05929381e-12 -2.66630638e-12 1.76672032e-11 5.92041520e-28 5.36916211e-13 -2.45283477e-32] energy per atom = -6.672422149607442 =============================================== 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.