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 15:04:59 -319.275910 1.269312 BFGS: 1 15:05:00 -319.556235 0.843321 BFGS: 2 15:05:00 -319.739606 0.634556 BFGS: 3 15:05:00 -319.895128 0.655801 BFGS: 4 15:05:00 -319.975567 0.367792 BFGS: 5 15:05:00 -320.023731 0.302347 BFGS: 6 15:05:01 -320.084729 0.431750 BFGS: 7 15:05:01 -320.149729 0.472373 BFGS: 8 15:05:01 -320.197354 0.294437 BFGS: 9 15:05:01 -320.216229 0.143059 BFGS: 10 15:05:02 -320.224351 0.133613 BFGS: 11 15:05:02 -320.231980 0.161458 BFGS: 12 15:05:02 -320.238495 0.116052 BFGS: 13 15:05:02 -320.242071 0.067385 BFGS: 14 15:05:03 -320.244583 0.072578 BFGS: 15 15:05:03 -320.247879 0.110898 BFGS: 16 15:05:03 -320.251986 0.106237 BFGS: 17 15:05:03 -320.256057 0.101121 BFGS: 18 15:05:04 -320.259511 0.084902 BFGS: 19 15:05:04 -320.262666 0.101643 BFGS: 20 15:05:04 -320.265597 0.101713 BFGS: 21 15:05:04 -320.267587 0.067621 BFGS: 22 15:05:04 -320.268475 0.031636 BFGS: 23 15:05:04 -320.268924 0.031492 BFGS: 24 15:05:05 -320.269325 0.031092 BFGS: 25 15:05:05 -320.269693 0.032951 BFGS: 26 15:05:05 -320.270031 0.029699 BFGS: 27 15:05:05 -320.270365 0.029542 BFGS: 28 15:05:05 -320.270735 0.033933 BFGS: 29 15:05:05 -320.271100 0.029240 BFGS: 30 15:05:06 -320.271426 0.027315 BFGS: 31 15:05:06 -320.271769 0.027755 BFGS: 32 15:05:06 -320.272228 0.047086 BFGS: 33 15:05:06 -320.272775 0.047649 BFGS: 34 15:05:06 -320.273211 0.033734 BFGS: 35 15:05:07 -320.273447 0.026281 BFGS: 36 15:05:07 -320.273595 0.019355 BFGS: 37 15:05:07 -320.273763 0.026178 BFGS: 38 15:05:07 -320.273957 0.021319 BFGS: 39 15:05:07 -320.274132 0.025256 BFGS: 40 15:05:07 -320.274284 0.021563 BFGS: 41 15:05:08 -320.274447 0.024099 BFGS: 42 15:05:08 -320.274621 0.023323 BFGS: 43 15:05:08 -320.274750 0.015994 BFGS: 44 15:05:08 -320.274819 0.011029 BFGS: 45 15:05:08 -320.274865 0.012500 BFGS: 46 15:05:09 -320.274918 0.014974 BFGS: 47 15:05:09 -320.274970 0.010377 BFGS: 48 15:05:09 -320.275005 0.009729 BFGS: 49 15:05:09 -320.275028 0.009909 BFGS: 50 15:05:10 -320.275057 0.012176 BFGS: 51 15:05:10 -320.275109 0.016032 BFGS: 52 15:05:10 -320.275185 0.016559 BFGS: 53 15:05:10 -320.275263 0.013717 BFGS: 54 15:05:11 -320.275316 0.010704 BFGS: 55 15:05:11 -320.275354 0.010443 BFGS: 56 15:05:11 -320.275397 0.011047 BFGS: 57 15:05:11 -320.275458 0.011075 BFGS: 58 15:05:11 -320.275529 0.010335 BFGS: 59 15:05:12 -320.275587 0.010529 BFGS: 60 15:05:12 -320.275624 0.010568 BFGS: 61 15:05:12 -320.275650 0.010346 BFGS: 62 15:05:12 -320.275677 0.009917 BFGS: 63 15:05:13 -320.275712 0.009265 BFGS: 64 15:05:13 -320.275757 0.012727 BFGS: 65 15:05:13 -320.275800 0.011689 BFGS: 66 15:05:13 -320.275826 0.008233 BFGS: 67 15:05:13 -320.275840 0.008508 BFGS: 68 15:05:14 -320.275856 0.008764 BFGS: 69 15:05:14 -320.275887 0.012556 BFGS: 70 15:05:14 -320.275939 0.016834 BFGS: 71 15:05:14 -320.276004 0.014680 BFGS: 72 15:05:14 -320.276054 0.008611 BFGS: 73 15:05:15 -320.276083 0.007886 BFGS: 74 15:05:15 -320.276105 0.007385 BFGS: 75 15:05:15 -320.276132 0.009182 BFGS: 76 15:05:15 -320.276156 0.006145 BFGS: 77 15:05:16 -320.276168 0.004180 BFGS: 78 15:05:16 -320.276175 0.003732 BFGS: 79 15:05:16 -320.276180 0.003861 BFGS: 80 15:05:16 -320.276185 0.003247 BFGS: 81 15:05:16 -320.276189 0.002573 BFGS: 82 15:05:16 -320.276191 0.002488 BFGS: 83 15:05:17 -320.276194 0.003606 BFGS: 84 15:05:17 -320.276200 0.005561 BFGS: 85 15:05:17 -320.276209 0.006467 BFGS: 86 15:05:17 -320.276218 0.004696 BFGS: 87 15:05:18 -320.276223 0.002468 BFGS: 88 15:05:18 -320.276224 0.002268 BFGS: 89 15:05:18 -320.276226 0.002125 BFGS: 90 15:05:18 -320.276228 0.002557 BFGS: 91 15:05:18 -320.276230 0.002375 BFGS: 92 15:05:19 -320.276233 0.002260 BFGS: 93 15:05:19 -320.276235 0.002031 BFGS: 94 15:05:19 -320.276236 0.001712 BFGS: 95 15:05:19 -320.276238 0.001846 BFGS: 96 15:05:19 -320.276239 0.001598 BFGS: 97 15:05:20 -320.276240 0.001475 BFGS: 98 15:05:20 -320.276241 0.001351 BFGS: 99 15:05:20 -320.276242 0.001731 BFGS: 100 15:05:20 -320.276245 0.002291 BFGS: 101 15:05:21 -320.276247 0.001841 BFGS: 102 15:05:21 -320.276249 0.001711 BFGS: 103 15:05:21 -320.276250 0.001720 BFGS: 104 15:05:21 -320.276252 0.001797 BFGS: 105 15:05:22 -320.276254 0.002643 BFGS: 106 15:05:22 -320.276257 0.002352 BFGS: 107 15:05:22 -320.276258 0.001027 BFGS: 108 15:05:23 -320.276259 0.000551 BFGS: 109 15:05:23 -320.276259 0.000536 BFGS: 110 15:05:23 -320.276259 0.000534 BFGS: 111 15:05:24 -320.276259 0.000528 BFGS: 112 15:05:24 -320.276259 0.000516 BFGS: 113 15:05:24 -320.276259 0.000599 BFGS: 114 15:05:24 -320.276260 0.000904 BFGS: 115 15:05:24 -320.276261 0.001129 BFGS: 116 15:05:25 -320.276262 0.000965 BFGS: 117 15:05:25 -320.276263 0.000428 BFGS: 118 15:05:25 -320.276263 0.000069 BFGS: 119 15:05:26 -320.276263 0.000003 BFGS: 120 15:05:26 -320.276263 0.000001 BFGS: 121 15:05:26 -320.276263 0.000000 BFGS: 122 15:05:26 -320.276263 0.000000 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.