element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 18:30:32 -973.620707 4.2501 BFGS: 1 18:30:32 -982.070157 1.9948 BFGS: 2 18:30:32 -984.380992 0.9685 BFGS: 3 18:30:32 -985.069085 1.0414 BFGS: 4 18:30:32 -985.894454 1.0714 BFGS: 5 18:30:32 -986.288725 1.0360 BFGS: 6 18:30:32 -986.562683 0.9838 BFGS: 7 18:30:32 -986.773394 0.9302 BFGS: 8 18:30:32 -986.928094 0.8807 BFGS: 9 18:30:33 -987.041351 0.8393 BFGS: 10 18:30:33 -987.135667 0.8064 BFGS: 11 18:30:33 -987.227376 0.7820 BFGS: 12 18:30:33 -987.321546 0.7632 BFGS: 13 18:30:33 -987.418836 0.7477 BFGS: 14 18:30:33 -987.518818 0.7345 BFGS: 15 18:30:33 -987.620913 0.7227 BFGS: 16 18:30:33 -987.724593 0.7121 BFGS: 17 18:30:33 -987.829416 0.7022 BFGS: 18 18:30:33 -987.935026 0.6929 BFGS: 19 18:30:33 -988.041135 0.6840 BFGS: 20 18:30:33 -988.147512 0.6755 BFGS: 21 18:30:33 -988.253972 0.6673 BFGS: 22 18:30:33 -988.360367 0.6593 BFGS: 23 18:30:33 -988.466576 0.6514 BFGS: 24 18:30:33 -988.572501 0.6437 BFGS: 25 18:30:33 -988.678060 0.6361 BFGS: 26 18:30:33 -988.783187 0.6286 BFGS: 27 18:30:33 -988.887825 0.6212 BFGS: 28 18:30:33 -988.991922 0.6138 BFGS: 29 18:30:34 -989.095436 0.6065 BFGS: 30 18:30:34 -989.198329 0.5993 BFGS: 31 18:30:34 -989.300563 0.5921 BFGS: 32 18:30:34 -989.402109 0.5850 BFGS: 33 18:30:34 -989.502934 0.5779 BFGS: 34 18:30:34 -989.603012 0.5708 BFGS: 35 18:30:34 -989.702314 0.5637 BFGS: 36 18:30:34 -989.800872 0.5567 BFGS: 37 18:30:34 -989.898878 0.5499 BFGS: 38 18:30:34 -989.996095 0.5431 BFGS: 39 18:30:34 -990.092512 0.5364 BFGS: 40 18:30:34 -990.188109 0.5297 BFGS: 41 18:30:34 -990.282816 0.5226 BFGS: 42 18:30:34 -990.376202 0.5155 BFGS: 43 18:30:34 -990.468498 0.5084 BFGS: 44 18:30:34 -990.559781 0.5014 BFGS: 45 18:30:34 -990.650068 0.4944 BFGS: 46 18:30:34 -990.739354 0.4874 BFGS: 47 18:30:34 -990.827629 0.4805 BFGS: 48 18:30:34 -990.914867 0.4734 BFGS: 49 18:30:35 -991.000981 0.4660 BFGS: 50 18:30:35 -991.085942 0.4587 BFGS: 51 18:30:35 -991.169730 0.4515 BFGS: 52 18:30:35 -991.252289 0.4443 BFGS: 53 18:30:35 -991.333636 0.4371 BFGS: 54 18:30:35 -991.413773 0.4299 BFGS: 55 18:30:35 -991.492697 0.4228 BFGS: 56 18:30:35 -991.570403 0.4156 BFGS: 57 18:30:35 -991.646887 0.4086 BFGS: 58 18:30:35 -991.722135 0.4013 BFGS: 59 18:30:35 -991.796146 0.3940 BFGS: 60 18:30:35 -991.868932 0.3866 BFGS: 61 18:30:35 -991.940473 0.3793 BFGS: 62 18:30:35 -992.010754 0.3720 BFGS: 63 18:30:35 -992.079768 0.3648 BFGS: 64 18:30:35 -992.147505 0.3575 BFGS: 65 18:30:35 -992.213960 0.3503 BFGS: 66 18:30:36 -992.279134 0.3430 BFGS: 67 18:30:36 -992.343036 0.3358 BFGS: 68 18:30:36 -992.405644 0.3286 BFGS: 69 18:30:36 -992.466948 0.3214 BFGS: 70 18:30:36 -992.526943 0.3143 BFGS: 71 18:30:36 -992.585629 0.3072 BFGS: 72 18:30:36 -992.643003 0.3001 BFGS: 73 18:30:36 -992.699068 0.2931 BFGS: 74 18:30:36 -992.753823 0.2861 BFGS: 75 18:30:36 -992.807270 0.2791 BFGS: 76 18:30:36 -992.859411 0.2722 BFGS: 77 18:30:36 -992.910248 0.2653 BFGS: 78 18:30:36 -992.959783 0.2584 BFGS: 79 18:30:36 -993.008019 0.2515 BFGS: 80 18:30:36 -993.054959 0.2447 BFGS: 81 18:30:36 -993.100607 0.2379 BFGS: 82 18:30:36 -993.144966 0.2311 BFGS: 83 18:30:36 -993.188040 0.2244 BFGS: 84 18:30:36 -993.229833 0.2176 BFGS: 85 18:30:37 -993.270348 0.2109 BFGS: 86 18:30:37 -993.309592 0.2043 BFGS: 87 18:30:37 -993.347567 0.1976 BFGS: 88 18:30:37 -993.384280 0.1910 BFGS: 89 18:30:37 -993.419734 0.1845 BFGS: 90 18:30:37 -993.453934 0.1779 BFGS: 91 18:30:37 -993.486839 0.1710 BFGS: 92 18:30:37 -993.518440 0.1640 BFGS: 93 18:30:37 -993.548730 0.1569 BFGS: 94 18:30:37 -993.577707 0.1499 BFGS: 95 18:30:37 -993.605375 0.1429 BFGS: 96 18:30:37 -993.631738 0.1359 BFGS: 97 18:30:37 -993.656800 0.1289 BFGS: 98 18:30:37 -993.680566 0.1220 BFGS: 99 18:30:37 -993.703038 0.1151 BFGS: 100 18:30:37 -993.724221 0.1082 BFGS: 101 18:30:37 -993.744117 0.1013 BFGS: 102 18:30:37 -993.762730 0.0944 BFGS: 103 18:30:38 -993.780062 0.0876 BFGS: 104 18:30:38 -993.796118 0.0808 BFGS: 105 18:30:38 -993.810900 0.0740 BFGS: 106 18:30:38 -993.824411 0.0673 BFGS: 107 18:30:38 -993.836654 0.0606 BFGS: 108 18:30:38 -993.847632 0.0539 BFGS: 109 18:30:38 -993.857349 0.0472 BFGS: 110 18:30:38 -993.865806 0.0406 BFGS: 111 18:30:38 -993.873008 0.0340 BFGS: 112 18:30:38 -993.878956 0.0274 BFGS: 113 18:30:38 -993.883654 0.0208 BFGS: 114 18:30:38 -993.887102 0.0143 BFGS: 115 18:30:38 -993.889302 0.0077 BFGS: 116 18:30:38 -993.890254 0.0035 BFGS: 117 18:30:38 -993.890299 0.0024 BFGS: 118 18:30:38 -993.890303 0.0022 BFGS: 119 18:30:38 -993.890331 0.0009 BFGS: 120 18:30:38 -993.890334 0.0008 BFGS: 121 18:30:39 -993.890335 0.0005 BFGS: 122 18:30:39 -993.890335 0.0004 BFGS: 123 18:30:39 -993.890335 0.0002 BFGS: 124 18:30:39 -993.890335 0.0001 BFGS: 125 18:30:39 -993.890335 0.0001 BFGS: 126 18:30:39 -993.890335 0.0000 BFGS: 127 18:30:39 -993.890335 0.0000 BFGS: 128 18:30:39 -993.890335 0.0000 BFGS: 129 18:30:39 -993.890335 0.0000 BFGS: 130 18:30:39 -993.890335 0.0000 BFGS: 131 18:30:39 -993.890335 0.0000 BFGS: 132 18:30:39 -993.890335 0.0000 BFGS: 133 18:30:39 -993.890335 0.0000 BFGS: 134 18:30:39 -993.890335 0.0000 BFGS: 135 18:30:39 -993.890335 0.0000 BFGS: 136 18:30:39 -993.890335 0.0000 Minimization converged after 136 steps. Maximum force component: 5.376337914053878e-09 eV/Angstrom Maximum stress component: 7.355477819447651e-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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.60621958 0.10621958] [0.75 0.39378042 0.10621958] [0.75 0.60621958 0.89378042] [0.25 0.39378042 0.89378042] [0.10621958 0.25 0.60621958] [0.10621958 0.75 0.39378042] [0.89378042 0.75 0.60621958] [0.89378042 0.25 0.39378042] [0.60621958 0.10621958 0.25 ] [0.39378042 0.10621958 0.75 ] [0.60621958 0.89378042 0.75 ] [0.39378042 0.89378042 0.25 ] [0.25 0.89378042 0.39378042] [0.75 0.10621958 0.39378042] [0.75 0.89378042 0.60621958] [0.25 0.10621958 0.60621958] [0.39378042 0.25 0.89378042] [0.39378042 0.75 0.10621958] [0.60621958 0.75 0.89378042] [0.60621958 0.25 0.10621958] [0.89378042 0.39378042 0.25 ] [0.10621958 0.39378042 0.75 ] [0.89378042 0.60621958 0.75 ] [0.10621958 0.60621958 0.25 ] [0.25 0.58564875 0.91435125] [0.75 0.41435125 0.91435125] [0.75 0.58564875 0.08564875] [0.25 0.41435125 0.08564875] [0.91435125 0.25 0.58564875] [0.91435125 0.75 0.41435125] [0.08564875 0.75 0.58564875] [0.08564875 0.25 0.41435125] [0.58564875 0.91435125 0.25 ] [0.41435125 0.91435125 0.75 ] [0.58564875 0.08564875 0.75 ] [0.41435125 0.08564875 0.25 ] [0.25 0.91435125 0.58564875] [0.75 0.08564875 0.58564875] [0.75 0.91435125 0.41435125] [0.25 0.08564875 0.41435125] [0.58564875 0.25 0.91435125] [0.58564875 0.75 0.08564875] [0.41435125 0.75 0.91435125] [0.41435125 0.25 0.08564875] [0.91435125 0.58564875 0.25 ] [0.08564875 0.58564875 0.75 ] [0.91435125 0.41435125 0.75 ] [0.08564875 0.41435125 0.25 ] [0.23020694 0.23020694 0.00153519] [0.76979306 0.76979306 0.00153519] [0.76979306 0.23020694 0.99846481] [0.23020694 0.76979306 0.99846481] [0.00153519 0.23020694 0.23020694] [0.00153519 0.76979306 0.76979306] [0.99846481 0.76979306 0.23020694] [0.99846481 0.23020694 0.76979306] [0.23020694 0.00153519 0.23020694] [0.76979306 0.00153519 0.76979306] [0.23020694 0.99846481 0.76979306] [0.76979306 0.99846481 0.23020694] [0.73020694 0.73020694 0.49846481] [0.26979306 0.26979306 0.49846481] [0.73020694 0.26979306 0.50153519] [0.26979306 0.73020694 0.50153519] [0.73020694 0.50153519 0.26979306] [0.26979306 0.50153519 0.73020694] [0.26979306 0.49846481 0.26979306] [0.73020694 0.49846481 0.73020694] [0.50153519 0.73020694 0.26979306] [0.50153519 0.26979306 0.73020694] [0.49846481 0.73020694 0.73020694] [0.49846481 0.26979306 0.26979306] [0.07084464 0.07084464 0.65709946] [0.92915536 0.92915536 0.65709946] [0.92915536 0.07084464 0.34290054] [0.07084464 0.92915536 0.34290054] [0.65709946 0.07084464 0.07084464] [0.65709946 0.92915536 0.92915536] [0.34290054 0.92915536 0.07084464] [0.34290054 0.07084464 0.92915536] [0.07084464 0.65709946 0.07084464] [0.92915536 0.65709946 0.92915536] [0.07084464 0.34290054 0.92915536] [0.92915536 0.34290054 0.07084464] [0.57084464 0.57084464 0.84290054] [0.42915536 0.42915536 0.84290054] [0.57084464 0.42915536 0.15709946] [0.42915536 0.57084464 0.15709946] [0.57084464 0.15709946 0.42915536] [0.42915536 0.15709946 0.57084464] [0.42915536 0.84290054 0.42915536] [0.57084464 0.84290054 0.57084464] [0.15709946 0.57084464 0.42915536] [0.15709946 0.42915536 0.57084464] [0.84290054 0.57084464 0.57084464] [0.84290054 0.42915536 0.42915536] [0.48302631 0.84366511 0.31150703] [0.51697369 0.15633489 0.31150703] [0.51697369 0.84366511 0.68849297] [0.48302631 0.15633489 0.68849297] [0.31150703 0.48302631 0.84366511] [0.31150703 0.51697369 0.15633489] [0.68849297 0.51697369 0.84366511] [0.68849297 0.48302631 0.15633489] [0.84366511 0.31150703 0.48302631] [0.15633489 0.31150703 0.51697369] [0.84366511 0.68849297 0.51697369] [0.15633489 0.68849297 0.48302631] [0.34366511 0.98302631 0.18849297] [0.65633489 0.01697369 0.18849297] [0.34366511 0.01697369 0.81150703] [0.65633489 0.98302631 0.81150703] [0.98302631 0.81150703 0.65633489] [0.01697369 0.81150703 0.34366511] [0.01697369 0.18849297 0.65633489] [0.98302631 0.18849297 0.34366511] [0.81150703 0.34366511 0.01697369] [0.81150703 0.65633489 0.98302631] [0.18849297 0.34366511 0.98302631] [0.18849297 0.65633489 0.01697369] [0.01697369 0.65633489 0.18849297] [0.98302631 0.34366511 0.18849297] [0.98302631 0.65633489 0.81150703] [0.01697369 0.34366511 0.81150703] [0.18849297 0.01697369 0.65633489] [0.18849297 0.98302631 0.34366511] [0.81150703 0.98302631 0.65633489] [0.81150703 0.01697369 0.34366511] [0.65633489 0.18849297 0.01697369] [0.34366511 0.18849297 0.98302631] [0.65633489 0.81150703 0.98302631] [0.34366511 0.81150703 0.01697369] [0.15633489 0.51697369 0.31150703] [0.84366511 0.48302631 0.31150703] [0.15633489 0.48302631 0.68849297] [0.84366511 0.51697369 0.68849297] [0.51697369 0.68849297 0.84366511] [0.48302631 0.68849297 0.15633489] [0.48302631 0.31150703 0.84366511] [0.51697369 0.31150703 0.15633489] [0.68849297 0.15633489 0.48302631] [0.68849297 0.84366511 0.51697369] [0.31150703 0.15633489 0.51697369] [0.31150703 0.84366511 0.48302631]] cellpar = Cell([[13.140348888772555, 3.863106957918994e-32, -1.500528525476446e-32], [5.708288587400621e-32, 13.140348888772555, -1.932769906438633e-18], [2.1774986465686608e-32, -1.932769906438645e-18, 13.140348888772555]]) forces = [[ 1.72765125e-30 2.04481286e-10 2.04481286e-10] [-5.49437822e-43 -2.04481286e-10 2.04481286e-10] [-1.72765125e-30 2.04481286e-10 -2.04481286e-10] [ 2.59147688e-30 -2.04481286e-10 -2.04481286e-10] [ 2.04481286e-10 -2.83488162e-29 2.04481286e-10] [ 2.04481286e-10 3.00764674e-29 -2.04481286e-10] [-2.04481286e-10 -3.18041187e-29 2.04481286e-10] [-2.04481286e-10 3.35317700e-29 -2.04481286e-10] [ 2.04481286e-10 2.04481286e-10 -3.09402931e-29] [-2.04481286e-10 2.04481286e-10 -3.00764674e-29] [ 2.04481286e-10 -2.04481286e-10 2.83488162e-29] [-2.04481286e-10 -2.04481286e-10 3.18041187e-29] [-1.22713326e-42 -2.04481286e-10 -2.04481286e-10] [ 5.49437822e-43 2.04481286e-10 -2.04481286e-10] [-5.49437822e-43 -2.04481286e-10 2.04481286e-10] [-6.04677939e-30 2.04481286e-10 2.04481286e-10] [-2.04481286e-10 3.18041187e-29 -2.04481286e-10] [-2.04481286e-10 -3.00764674e-29 2.04481286e-10] [ 2.04481286e-10 2.83488162e-29 -2.04481286e-10] [ 2.04481286e-10 -3.35317700e-29 2.04481286e-10] [-2.04481286e-10 -2.04481286e-10 3.26679443e-29] [ 2.04481286e-10 -2.04481286e-10 3.00764674e-29] [-2.04481286e-10 2.04481286e-10 -3.18041187e-29] [ 2.04481286e-10 2.04481286e-10 -3.18041187e-29] [ 2.15956407e-31 -1.77149585e-09 1.77149585e-09] [ 1.51169485e-30 1.77149585e-09 1.77149585e-09] [ 4.31912813e-31 -1.77149585e-09 -1.77149585e-09] [ 4.75997996e-42 1.77149585e-09 -1.77149585e-09] [ 1.77149585e-09 2.60779348e-28 -1.77149585e-09] [ 1.77149585e-09 -2.58943718e-28 1.77149585e-09] [-1.77149585e-09 2.59483609e-28 -1.77149585e-09] [-1.77149585e-09 -2.62075086e-28 1.77149585e-09] [-1.77149585e-09 1.77149585e-09 -2.60347435e-28] [ 1.77149585e-09 1.77149585e-09 -2.59915522e-28] [-1.77149585e-09 -1.77149585e-09 2.58835740e-28] [ 1.77149585e-09 -1.77149585e-09 2.60131479e-28] [-6.47869220e-31 1.77149585e-09 -1.77149585e-09] [-1.94360766e-30 -1.77149585e-09 -1.77149585e-09] [-1.29573844e-30 1.77149585e-09 1.77149585e-09] [-4.31912813e-31 -1.77149585e-09 1.77149585e-09] [-1.77149585e-09 -2.60995304e-28 1.77149585e-09] [-1.77149585e-09 2.59699566e-28 -1.77149585e-09] [ 1.77149585e-09 -2.59159675e-28 1.77149585e-09] [ 1.77149585e-09 2.61427217e-28 -1.77149585e-09] [ 1.77149585e-09 -1.77149585e-09 2.60239457e-28] [-1.77149585e-09 -1.77149585e-09 2.59915522e-28] [ 1.77149585e-09 1.77149585e-09 -2.59267653e-28] [-1.77149585e-09 1.77149585e-09 -2.60563391e-28] [-5.37633791e-09 -5.37633791e-09 -3.80771418e-10] [ 5.37633791e-09 5.37633791e-09 -3.80771418e-10] [ 5.37633791e-09 -5.37633791e-09 3.80771418e-10] [-5.37633791e-09 5.37633791e-09 3.80771418e-10] [-3.80771418e-10 -5.37633791e-09 -5.37633791e-09] [-3.80771418e-10 5.37633791e-09 5.37633791e-09] [ 3.80771418e-10 5.37633791e-09 -5.37633791e-09] [ 3.80771418e-10 -5.37633791e-09 5.37633791e-09] [-5.37633791e-09 -3.80771418e-10 -5.37633791e-09] [ 5.37633791e-09 -3.80771418e-10 5.37633791e-09] [-5.37633791e-09 3.80771418e-10 5.37633791e-09] [ 5.37633791e-09 3.80771418e-10 -5.37633791e-09] [-5.37633791e-09 -5.37633791e-09 3.80771418e-10] [ 5.37633791e-09 5.37633791e-09 3.80771418e-10] [-5.37633791e-09 5.37633791e-09 -3.80771418e-10] [ 5.37633791e-09 -5.37633791e-09 -3.80771418e-10] [-5.37633791e-09 -3.80771418e-10 5.37633791e-09] [ 5.37633791e-09 -3.80771418e-10 -5.37633791e-09] [ 5.37633791e-09 3.80771418e-10 5.37633791e-09] [-5.37633791e-09 3.80771418e-10 -5.37633791e-09] [-3.80771418e-10 -5.37633791e-09 5.37633791e-09] [-3.80771418e-10 5.37633791e-09 -5.37633791e-09] [ 3.80771418e-10 -5.37633791e-09 -5.37633791e-09] [ 3.80771418e-10 5.37633791e-09 5.37633791e-09] [-2.67391006e-09 -2.67391006e-09 -1.14708810e-09] [ 2.67391006e-09 2.67391006e-09 -1.14708810e-09] [ 2.67391006e-09 -2.67391006e-09 1.14708810e-09] [-2.67391006e-09 2.67391006e-09 1.14708810e-09] [-1.14708810e-09 -2.67391006e-09 -2.67391006e-09] [-1.14708810e-09 2.67391006e-09 2.67391006e-09] [ 1.14708810e-09 2.67391006e-09 -2.67391006e-09] [ 1.14708810e-09 -2.67391006e-09 2.67391006e-09] [-2.67391006e-09 -1.14708810e-09 -2.67391006e-09] [ 2.67391006e-09 -1.14708810e-09 2.67391006e-09] [-2.67391006e-09 1.14708810e-09 2.67391006e-09] [ 2.67391006e-09 1.14708810e-09 -2.67391006e-09] [-2.67391006e-09 -2.67391006e-09 1.14708810e-09] [ 2.67391006e-09 2.67391006e-09 1.14708810e-09] [-2.67391006e-09 2.67391006e-09 -1.14708810e-09] [ 2.67391006e-09 -2.67391006e-09 -1.14708810e-09] [-2.67391006e-09 -1.14708810e-09 2.67391006e-09] [ 2.67391006e-09 -1.14708810e-09 -2.67391006e-09] [ 2.67391006e-09 1.14708810e-09 2.67391006e-09] [-2.67391006e-09 1.14708810e-09 -2.67391006e-09] [-1.14708810e-09 -2.67391006e-09 2.67391006e-09] [-1.14708810e-09 2.67391006e-09 -2.67391006e-09] [ 1.14708810e-09 -2.67391006e-09 -2.67391006e-09] [ 1.14708810e-09 2.67391006e-09 2.67391006e-09] [ 3.06144082e-09 -1.17450944e-09 -1.49472825e-09] [-3.06144082e-09 1.17450944e-09 -1.49472825e-09] [-3.06144082e-09 -1.17450944e-09 1.49472825e-09] [ 3.06144082e-09 1.17450944e-09 1.49472825e-09] [-1.49472825e-09 3.06144082e-09 -1.17450944e-09] [-1.49472825e-09 -3.06144082e-09 1.17450944e-09] [ 1.49472825e-09 -3.06144082e-09 -1.17450944e-09] [ 1.49472825e-09 3.06144082e-09 1.17450944e-09] [-1.17450944e-09 -1.49472825e-09 3.06144082e-09] [ 1.17450944e-09 -1.49472825e-09 -3.06144082e-09] [-1.17450944e-09 1.49472825e-09 -3.06144082e-09] [ 1.17450944e-09 1.49472825e-09 3.06144082e-09] [-1.17450944e-09 3.06144082e-09 1.49472825e-09] [ 1.17450944e-09 -3.06144082e-09 1.49472825e-09] [-1.17450944e-09 -3.06144082e-09 -1.49472825e-09] [ 1.17450944e-09 3.06144082e-09 -1.49472825e-09] [ 3.06144082e-09 -1.49472825e-09 1.17450944e-09] [-3.06144082e-09 -1.49472825e-09 -1.17450944e-09] [-3.06144082e-09 1.49472825e-09 1.17450944e-09] [ 3.06144082e-09 1.49472825e-09 -1.17450944e-09] [-1.49472825e-09 -1.17450944e-09 -3.06144082e-09] [-1.49472825e-09 1.17450944e-09 3.06144082e-09] [ 1.49472825e-09 -1.17450944e-09 3.06144082e-09] [ 1.49472825e-09 1.17450944e-09 -3.06144082e-09] [-3.06144082e-09 1.17450944e-09 1.49472825e-09] [ 3.06144082e-09 -1.17450944e-09 1.49472825e-09] [ 3.06144082e-09 1.17450944e-09 -1.49472825e-09] [-3.06144082e-09 -1.17450944e-09 -1.49472825e-09] [ 1.49472825e-09 -3.06144082e-09 1.17450944e-09] [ 1.49472825e-09 3.06144082e-09 -1.17450944e-09] [-1.49472825e-09 3.06144082e-09 1.17450944e-09] [-1.49472825e-09 -3.06144082e-09 -1.17450944e-09] [ 1.17450944e-09 1.49472825e-09 -3.06144082e-09] [-1.17450944e-09 1.49472825e-09 3.06144082e-09] [ 1.17450944e-09 -1.49472825e-09 3.06144082e-09] [-1.17450944e-09 -1.49472825e-09 -3.06144082e-09] [ 1.17450944e-09 -3.06144082e-09 -1.49472825e-09] [-1.17450944e-09 3.06144082e-09 -1.49472825e-09] [ 1.17450944e-09 3.06144082e-09 1.49472825e-09] [-1.17450944e-09 -3.06144082e-09 1.49472825e-09] [-3.06144082e-09 1.49472825e-09 -1.17450944e-09] [ 3.06144082e-09 1.49472825e-09 1.17450944e-09] [ 3.06144082e-09 -1.49472825e-09 -1.17450944e-09] [-3.06144082e-09 -1.49472825e-09 1.17450944e-09] [ 1.49472825e-09 1.17450944e-09 3.06144082e-09] [ 1.49472825e-09 -1.17450944e-09 -3.06144082e-09] [-1.49472825e-09 1.17450944e-09 -3.06144082e-09] [-1.49472825e-09 -1.17450944e-09 3.06144082e-09]] stress = [-7.35547782e-11 -7.35547782e-11 -7.35547782e-11 7.39541930e-28 -6.09151584e-33 1.14664716e-49] energy per atom = -6.902016216087976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0