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 16:04:44 -973.620707 4.250118 BFGS: 1 16:04:45 -982.070157 1.994804 BFGS: 2 16:04:45 -984.380992 0.968524 BFGS: 3 16:04:45 -985.069085 1.041379 BFGS: 4 16:04:45 -985.894454 1.071389 BFGS: 5 16:04:45 -986.288725 1.035972 BFGS: 6 16:04:45 -986.562683 0.983849 BFGS: 7 16:04:45 -986.773394 0.930236 BFGS: 8 16:04:46 -986.928094 0.880741 BFGS: 9 16:04:46 -987.041351 0.839262 BFGS: 10 16:04:46 -987.135667 0.806383 BFGS: 11 16:04:46 -987.227376 0.782028 BFGS: 12 16:04:46 -987.321546 0.763166 BFGS: 13 16:04:46 -987.418836 0.747715 BFGS: 14 16:04:46 -987.518818 0.734474 BFGS: 15 16:04:46 -987.620913 0.722737 BFGS: 16 16:04:46 -987.724593 0.712069 BFGS: 17 16:04:47 -987.829416 0.702185 BFGS: 18 16:04:47 -987.935026 0.692887 BFGS: 19 16:04:47 -988.041135 0.684037 BFGS: 20 16:04:47 -988.147512 0.675531 BFGS: 21 16:04:47 -988.253972 0.667294 BFGS: 22 16:04:47 -988.360367 0.659271 BFGS: 23 16:04:48 -988.466576 0.651419 BFGS: 24 16:04:48 -988.572501 0.643706 BFGS: 25 16:04:48 -988.678060 0.636107 BFGS: 26 16:04:48 -988.783187 0.628604 BFGS: 27 16:04:48 -988.887825 0.621181 BFGS: 28 16:04:48 -988.991922 0.613828 BFGS: 29 16:04:48 -989.095436 0.606536 BFGS: 30 16:04:49 -989.198329 0.599299 BFGS: 31 16:04:49 -989.300563 0.592111 BFGS: 32 16:04:49 -989.402109 0.584969 BFGS: 33 16:04:49 -989.502934 0.577868 BFGS: 34 16:04:49 -989.603012 0.570806 BFGS: 35 16:04:49 -989.702314 0.563709 BFGS: 36 16:04:50 -989.800872 0.556694 BFGS: 37 16:04:50 -989.898878 0.549867 BFGS: 38 16:04:50 -989.996095 0.543091 BFGS: 39 16:04:50 -990.092512 0.536362 BFGS: 40 16:04:50 -990.188109 0.529675 BFGS: 41 16:04:50 -990.282816 0.522603 BFGS: 42 16:04:51 -990.376202 0.515495 BFGS: 43 16:04:51 -990.468498 0.508417 BFGS: 44 16:04:51 -990.559781 0.501376 BFGS: 45 16:04:52 -990.650068 0.494373 BFGS: 46 16:04:52 -990.739354 0.487405 BFGS: 47 16:04:52 -990.827629 0.480470 BFGS: 48 16:04:52 -990.914867 0.473366 BFGS: 49 16:04:52 -991.000981 0.466049 BFGS: 50 16:04:53 -991.085942 0.458737 BFGS: 51 16:04:53 -991.169730 0.451506 BFGS: 52 16:04:53 -991.252289 0.444280 BFGS: 53 16:04:53 -991.333636 0.437078 BFGS: 54 16:04:53 -991.413773 0.429904 BFGS: 55 16:04:53 -991.492697 0.422761 BFGS: 56 16:04:53 -991.570403 0.415650 BFGS: 57 16:04:53 -991.646887 0.408570 BFGS: 58 16:04:53 -991.722135 0.401335 BFGS: 59 16:04:53 -991.796146 0.393978 BFGS: 60 16:04:53 -991.868932 0.386643 BFGS: 61 16:04:54 -991.940473 0.379327 BFGS: 62 16:04:54 -992.010754 0.372037 BFGS: 63 16:04:54 -992.079768 0.364776 BFGS: 64 16:04:54 -992.147505 0.357543 BFGS: 65 16:04:54 -992.213960 0.350298 BFGS: 66 16:04:54 -992.279134 0.343004 BFGS: 67 16:04:54 -992.343036 0.335770 BFGS: 68 16:04:54 -992.405644 0.328579 BFGS: 69 16:04:54 -992.466948 0.321424 BFGS: 70 16:04:54 -992.526943 0.314301 BFGS: 71 16:04:54 -992.585629 0.307209 BFGS: 72 16:04:55 -992.643003 0.300147 BFGS: 73 16:04:55 -992.699068 0.293114 BFGS: 74 16:04:55 -992.753823 0.286111 BFGS: 75 16:04:55 -992.807270 0.279136 BFGS: 76 16:04:55 -992.859411 0.272190 BFGS: 77 16:04:55 -992.910248 0.265272 BFGS: 78 16:04:55 -992.959783 0.258383 BFGS: 79 16:04:56 -993.008019 0.251523 BFGS: 80 16:04:56 -993.054959 0.244690 BFGS: 81 16:04:56 -993.100607 0.237886 BFGS: 82 16:04:56 -993.144966 0.231110 BFGS: 83 16:04:56 -993.188040 0.224362 BFGS: 84 16:04:56 -993.229833 0.217642 BFGS: 85 16:04:56 -993.270348 0.210949 BFGS: 86 16:04:56 -993.309592 0.204285 BFGS: 87 16:04:56 -993.347567 0.197648 BFGS: 88 16:04:56 -993.384280 0.191038 BFGS: 89 16:04:56 -993.419734 0.184457 BFGS: 90 16:04:56 -993.453934 0.177902 BFGS: 91 16:04:56 -993.486839 0.170965 BFGS: 92 16:04:56 -993.518440 0.163965 BFGS: 93 16:04:56 -993.548730 0.156943 BFGS: 94 16:04:57 -993.577707 0.149920 BFGS: 95 16:04:57 -993.605375 0.142908 BFGS: 96 16:04:57 -993.631738 0.135913 BFGS: 97 16:04:57 -993.656800 0.128939 BFGS: 98 16:04:57 -993.680566 0.121987 BFGS: 99 16:04:57 -993.703038 0.115060 BFGS: 100 16:04:57 -993.724221 0.108158 BFGS: 101 16:04:57 -993.744117 0.101281 BFGS: 102 16:04:57 -993.762730 0.094430 BFGS: 103 16:04:57 -993.780062 0.087606 BFGS: 104 16:04:57 -993.796118 0.080808 BFGS: 105 16:04:57 -993.810900 0.074036 BFGS: 106 16:04:57 -993.824411 0.067291 BFGS: 107 16:04:57 -993.836654 0.060572 BFGS: 108 16:04:57 -993.847632 0.053879 BFGS: 109 16:04:57 -993.857349 0.047213 BFGS: 110 16:04:57 -993.865806 0.040572 BFGS: 111 16:04:58 -993.873008 0.033956 BFGS: 112 16:04:58 -993.878956 0.027365 BFGS: 113 16:04:58 -993.883654 0.020799 BFGS: 114 16:04:58 -993.887102 0.014255 BFGS: 115 16:04:58 -993.889302 0.007733 BFGS: 116 16:04:58 -993.890254 0.003507 BFGS: 117 16:04:58 -993.890299 0.002385 BFGS: 118 16:04:58 -993.890303 0.002183 BFGS: 119 16:04:58 -993.890331 0.000859 BFGS: 120 16:04:58 -993.890334 0.000764 BFGS: 121 16:04:58 -993.890335 0.000547 BFGS: 122 16:04:58 -993.890335 0.000386 BFGS: 123 16:04:58 -993.890335 0.000157 BFGS: 124 16:04:58 -993.890335 0.000073 BFGS: 125 16:04:58 -993.890335 0.000057 BFGS: 126 16:04:58 -993.890335 0.000042 BFGS: 127 16:04:58 -993.890335 0.000032 BFGS: 128 16:04:59 -993.890335 0.000024 BFGS: 129 16:04:59 -993.890335 0.000014 BFGS: 130 16:04:59 -993.890335 0.000005 BFGS: 131 16:04:59 -993.890335 0.000001 BFGS: 132 16:04:59 -993.890335 0.000000 BFGS: 133 16:04:59 -993.890335 0.000000 BFGS: 134 16:04:59 -993.890335 0.000000 BFGS: 135 16:04:59 -993.890335 0.000000 BFGS: 136 16:04:59 -993.890335 0.000000 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