element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:04:37 -604.614761 2.716619 BFGS: 1 15:04:37 -611.132912 2.713593 BFGS: 2 15:04:38 -617.770850 2.672002 BFGS: 3 15:04:38 -622.878220 2.593260 BFGS: 4 15:04:39 -626.854266 2.484775 BFGS: 5 15:04:39 -630.077255 2.355660 BFGS: 6 15:04:39 -632.805241 2.236469 BFGS: 7 15:04:40 -635.079674 2.174078 BFGS: 8 15:04:40 -636.975262 2.150103 BFGS: 9 15:04:40 -638.689753 2.124919 BFGS: 10 15:04:41 -640.310534 2.086753 BFGS: 11 15:04:41 -641.833888 2.037401 BFGS: 12 15:04:42 -643.234799 1.981068 BFGS: 13 15:04:42 -644.494751 1.921486 BFGS: 14 15:04:43 -645.607542 1.861477 BFGS: 15 15:04:43 -646.577241 1.803056 BFGS: 16 15:04:44 -647.414540 1.747617 BFGS: 17 15:04:44 -648.133624 1.696071 BFGS: 18 15:04:44 -648.749969 1.648937 BFGS: 19 15:04:45 -649.278942 1.606409 BFGS: 20 15:04:45 -649.734956 1.568405 BFGS: 21 15:04:45 -650.131013 1.534621 BFGS: 22 15:04:46 -650.478478 1.504581 BFGS: 23 15:04:46 -650.787031 1.477709 BFGS: 24 15:04:46 -651.064719 1.453380 BFGS: 25 15:04:46 -651.318094 1.430986 BFGS: 26 15:04:47 -651.552393 1.409971 BFGS: 27 15:04:47 -651.771735 1.389857 BFGS: 28 15:04:47 -651.979318 1.370257 BFGS: 29 15:04:47 -652.177597 1.350869 BFGS: 30 15:04:48 -652.368444 1.331469 BFGS: 31 15:04:48 -652.553275 1.311897 BFGS: 32 15:04:48 -652.733155 1.292043 BFGS: 33 15:04:48 -652.908879 1.271837 BFGS: 34 15:04:48 -653.081037 1.251239 BFGS: 35 15:04:49 -653.250065 1.230229 BFGS: 36 15:04:49 -653.416274 1.208800 BFGS: 37 15:04:49 -653.579886 1.186961 BFGS: 38 15:04:49 -653.741051 1.164724 BFGS: 39 15:04:49 -653.899864 1.142108 BFGS: 40 15:04:49 -654.056377 1.119135 BFGS: 41 15:04:49 -654.210608 1.095833 BFGS: 42 15:04:50 -654.362550 1.072226 BFGS: 43 15:04:50 -654.512176 1.048345 BFGS: 44 15:04:50 -654.659443 1.024218 BFGS: 45 15:04:50 -654.804297 0.999877 BFGS: 46 15:04:50 -654.946675 0.975353 BFGS: 47 15:04:50 -655.086508 0.950677 BFGS: 48 15:04:51 -655.223725 0.925881 BFGS: 49 15:04:51 -655.358252 0.900999 BFGS: 50 15:04:51 -655.490015 0.876063 BFGS: 51 15:04:51 -655.618940 0.851107 BFGS: 52 15:04:51 -655.744959 0.826163 BFGS: 53 15:04:51 -655.868005 0.801266 BFGS: 54 15:04:52 -655.988016 0.776448 BFGS: 55 15:04:52 -656.104936 0.751742 BFGS: 56 15:04:52 -656.218715 0.727180 BFGS: 57 15:04:52 -656.329309 0.702794 BFGS: 58 15:04:52 -656.436683 0.678613 BFGS: 59 15:04:53 -656.540806 0.654666 BFGS: 60 15:04:53 -656.641658 0.630979 BFGS: 61 15:04:53 -656.739225 0.607575 BFGS: 62 15:04:53 -656.833501 0.584475 BFGS: 63 15:04:53 -656.924488 0.561696 BFGS: 64 15:04:53 -657.012191 0.539252 BFGS: 65 15:04:53 -657.096625 0.517152 BFGS: 66 15:04:53 -657.177808 0.495399 BFGS: 67 15:04:54 -657.255762 0.473993 BFGS: 68 15:04:54 -657.330514 0.452930 BFGS: 69 15:04:54 -657.402089 0.432199 BFGS: 70 15:04:54 -657.470517 0.411786 BFGS: 71 15:04:54 -657.535826 0.391674 BFGS: 72 15:04:54 -657.598041 0.371843 BFGS: 73 15:04:54 -657.657188 0.352270 BFGS: 74 15:04:54 -657.713290 0.332933 BFGS: 75 15:04:55 -657.766366 0.313808 BFGS: 76 15:04:55 -657.816434 0.294874 BFGS: 77 15:04:55 -657.863509 0.276109 BFGS: 78 15:04:55 -657.907605 0.257496 BFGS: 79 15:04:55 -657.948731 0.239018 BFGS: 80 15:04:55 -657.986898 0.220663 BFGS: 81 15:04:55 -658.022115 0.202420 BFGS: 82 15:04:55 -658.054389 0.184281 BFGS: 83 15:04:56 -658.083728 0.166241 BFGS: 84 15:04:56 -658.110139 0.148296 BFGS: 85 15:04:56 -658.133631 0.130445 BFGS: 86 15:04:56 -658.154209 0.112688 BFGS: 87 15:04:56 -658.171881 0.095027 BFGS: 88 15:04:56 -658.186657 0.077467 BFGS: 89 15:04:57 -658.198544 0.060018 BFGS: 90 15:04:57 -658.207554 0.042697 BFGS: 91 15:04:57 -658.213698 0.025535 BFGS: 92 15:04:57 -658.216996 0.008868 BFGS: 93 15:04:57 -658.217642 0.006482 BFGS: 94 15:04:57 -658.217667 0.005684 BFGS: 95 15:04:57 -658.217758 0.001308 BFGS: 96 15:04:57 -658.217760 0.001172 BFGS: 97 15:04:57 -658.217763 0.000783 BFGS: 98 15:04:58 -658.217765 0.000461 BFGS: 99 15:04:58 -658.217767 0.000224 BFGS: 100 15:04:58 -658.217767 0.000054 BFGS: 101 15:04:58 -658.217767 0.000018 BFGS: 102 15:04:58 -658.217767 0.000011 BFGS: 103 15:04:58 -658.217767 0.000002 BFGS: 104 15:04:58 -658.217767 0.000000 BFGS: 105 15:04:58 -658.217767 0.000000 BFGS: 106 15:04:58 -658.217767 0.000000 Minimization converged after 106 steps. Maximum force component: 1.3021463007895654e-09 eV/Angstrom Maximum stress component: 3.011961616455228e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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 = [[0.00000000e+00 2.11907486e-32 1.63621988e-32] [8.52625236e-36 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.07899335e-32] [5.00000000e-01 7.33093654e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.06236585e-01 9.06236585e-01 9.06236585e-01] [9.37634147e-02 5.93763415e-01 4.06236585e-01] [5.93763415e-01 4.06236585e-01 9.37634147e-02] [4.06236585e-01 9.37634147e-02 5.93763415e-01] [6.56236585e-01 1.56236585e-01 8.43763415e-01] [3.43763415e-01 3.43763415e-01 3.43763415e-01] [1.56236585e-01 8.43763415e-01 6.56236585e-01] [8.43763415e-01 6.56236585e-01 1.56236585e-01] [1.56236585e-01 6.56236585e-01 8.43763415e-01] [6.56236585e-01 8.43763415e-01 1.56236585e-01] [8.43763415e-01 1.56236585e-01 6.56236585e-01] [5.93763415e-01 9.37634147e-02 4.06236585e-01] [9.37634147e-02 4.06236585e-01 5.93763415e-01] [4.06236585e-01 5.93763415e-01 9.37634147e-02] [9.06236585e-01 4.06236585e-01 4.06236585e-01] [9.37634147e-02 9.37634147e-02 9.06236585e-01] [5.93763415e-01 9.06236585e-01 5.93763415e-01] [6.56236585e-01 6.56236585e-01 3.43763415e-01] [3.43763415e-01 8.43763415e-01 8.43763415e-01] [1.56236585e-01 3.43763415e-01 1.56236585e-01] [1.56236585e-01 1.56236585e-01 3.43763415e-01] [6.56236585e-01 3.43763415e-01 6.56236585e-01] [5.93763415e-01 5.93763415e-01 9.06236585e-01] [9.37634147e-02 9.06236585e-01 9.37634147e-02] [4.06236585e-01 9.06236585e-01 4.06236585e-01] [9.06236585e-01 9.37634147e-02 9.37634147e-02] [8.43763415e-01 3.43763415e-01 8.43763415e-01] [3.43763415e-01 6.56236585e-01 6.56236585e-01] [3.43763415e-01 1.56236585e-01 1.56236585e-01] [9.06236585e-01 5.93763415e-01 5.93763415e-01] [4.06236585e-01 4.06236585e-01 9.06236585e-01] [8.43763415e-01 8.43763415e-01 3.43763415e-01] [4.36786073e-01 4.36786073e-01 2.62899497e-01] [5.63213927e-01 6.32139266e-02 7.62899497e-01] [6.32139266e-02 9.36786073e-01 7.37100503e-01] [9.36786073e-01 5.63213927e-01 2.37100503e-01] [2.62899497e-01 4.36786073e-01 4.36786073e-01] [7.62899497e-01 5.63213927e-01 6.32139266e-02] [7.37100503e-01 6.32139266e-02 9.36786073e-01] [2.37100503e-01 9.36786073e-01 5.63213927e-01] [4.36786073e-01 2.62899497e-01 4.36786073e-01] [6.32139266e-02 7.62899497e-01 5.63213927e-01] [9.36786073e-01 7.37100503e-01 6.32139266e-02] [5.63213927e-01 2.37100503e-01 9.36786073e-01] [1.86786073e-01 6.86786073e-01 4.87100503e-01] [8.13213927e-01 8.13213927e-01 9.87100503e-01] [6.86786073e-01 3.13213927e-01 1.28994973e-02] [3.13213927e-01 1.86786073e-01 5.12899497e-01] [1.86786073e-01 5.12899497e-01 3.13213927e-01] [3.13213927e-01 1.28994973e-02 6.86786073e-01] [8.13213927e-01 9.87100503e-01 8.13213927e-01] [6.86786073e-01 4.87100503e-01 1.86786073e-01] [1.28994973e-02 6.86786073e-01 3.13213927e-01] [5.12899497e-01 3.13213927e-01 1.86786073e-01] [4.87100503e-01 1.86786073e-01 6.86786073e-01] [9.87100503e-01 8.13213927e-01 8.13213927e-01] [6.86786073e-01 1.86786073e-01 4.87100503e-01] [1.86786073e-01 3.13213927e-01 5.12899497e-01] [3.13213927e-01 6.86786073e-01 1.28994973e-02] [4.87100503e-01 6.86786073e-01 1.86786073e-01] [5.12899497e-01 1.86786073e-01 3.13213927e-01] [1.28994973e-02 3.13213927e-01 6.86786073e-01] [1.86786073e-01 4.87100503e-01 6.86786073e-01] [3.13213927e-01 5.12899497e-01 1.86786073e-01] [6.86786073e-01 1.28994973e-02 3.13213927e-01] [6.32139266e-02 5.63213927e-01 7.62899497e-01] [5.63213927e-01 9.36786073e-01 2.37100503e-01] [9.36786073e-01 6.32139266e-02 7.37100503e-01] [6.32139266e-02 7.37100503e-01 9.36786073e-01] [9.36786073e-01 2.37100503e-01 5.63213927e-01] [5.63213927e-01 7.62899497e-01 6.32139266e-02] [2.37100503e-01 5.63213927e-01 9.36786073e-01] [7.37100503e-01 9.36786073e-01 6.32139266e-02] [7.62899497e-01 6.32139266e-02 5.63213927e-01] [4.36786073e-01 9.36786073e-01 7.62899497e-01] [5.63213927e-01 5.63213927e-01 2.62899497e-01] [6.32139266e-02 4.36786073e-01 2.37100503e-01] [2.62899497e-01 9.36786073e-01 9.36786073e-01] [7.37100503e-01 5.63213927e-01 4.36786073e-01] [2.37100503e-01 4.36786073e-01 6.32139266e-02] [4.36786073e-01 7.62899497e-01 9.36786073e-01] [6.32139266e-02 2.62899497e-01 6.32139266e-02] [5.63213927e-01 7.37100503e-01 4.36786073e-01] [1.86786073e-01 1.86786073e-01 9.87100503e-01] [8.13213927e-01 3.13213927e-01 4.87100503e-01] [6.86786073e-01 8.13213927e-01 5.12899497e-01] [1.86786073e-01 1.28994973e-02 8.13213927e-01] [8.13213927e-01 4.87100503e-01 3.13213927e-01] [6.86786073e-01 9.87100503e-01 6.86786073e-01] [1.28994973e-02 1.86786073e-01 8.13213927e-01] [5.12899497e-01 8.13213927e-01 6.86786073e-01] [9.87100503e-01 3.13213927e-01 3.13213927e-01] [6.86786073e-01 6.86786073e-01 9.87100503e-01] [1.86786073e-01 8.13213927e-01 1.28994973e-02] [5.12899497e-01 6.86786073e-01 8.13213927e-01] [1.28994973e-02 8.13213927e-01 1.86786073e-01] [1.86786073e-01 9.87100503e-01 1.86786073e-01] [6.86786073e-01 5.12899497e-01 8.13213927e-01] [6.32139266e-02 6.32139266e-02 2.62899497e-01] [5.63213927e-01 4.36786073e-01 7.37100503e-01] [6.32139266e-02 2.37100503e-01 4.36786073e-01] [5.63213927e-01 2.62899497e-01 5.63213927e-01] [2.37100503e-01 6.32139266e-02 4.36786073e-01] [7.37100503e-01 4.36786073e-01 5.63213927e-01] [9.36786073e-01 4.36786073e-01 7.62899497e-01] [4.36786073e-01 5.63213927e-01 7.37100503e-01] [7.62899497e-01 4.36786073e-01 9.36786073e-01] [2.62899497e-01 5.63213927e-01 5.63213927e-01] [9.36786073e-01 2.62899497e-01 9.36786073e-01] [4.36786073e-01 7.37100503e-01 5.63213927e-01] [3.13213927e-01 8.13213927e-01 4.87100503e-01] [8.13213927e-01 1.86786073e-01 1.28994973e-02] [8.13213927e-01 1.28994973e-02 1.86786073e-01] [3.13213927e-01 9.87100503e-01 3.13213927e-01] [9.87100503e-01 1.86786073e-01 1.86786073e-01] [4.87100503e-01 8.13213927e-01 3.13213927e-01] [8.13213927e-01 6.86786073e-01 5.12899497e-01] [9.87100503e-01 6.86786073e-01 6.86786073e-01] [8.13213927e-01 5.12899497e-01 6.86786073e-01] [4.36786073e-01 6.32139266e-02 2.37100503e-01] [4.36786073e-01 2.37100503e-01 6.32139266e-02] [2.62899497e-01 6.32139266e-02 6.32139266e-02] [9.36786073e-01 9.36786073e-01 2.62899497e-01] [7.62899497e-01 9.36786073e-01 4.36786073e-01] [9.36786073e-01 7.62899497e-01 4.36786073e-01] [3.13213927e-01 3.13213927e-01 9.87100503e-01] [3.13213927e-01 4.87100503e-01 8.13213927e-01] [4.87100503e-01 3.13213927e-01 8.13213927e-01]] cellpar = Cell([[15.237335120776201, 1.414018502166659e-31, 9.096309584905063e-33], [-1.6805311765935738e-32, 15.237335120776201, -2.2589424464254577e-18], [-1.7199340095948346e-32, -2.2589424464253968e-18, 15.237335120776201]]) forces = [[ 3.13024426e-31 1.85624102e-50 -1.25209771e-31] [ 6.26048853e-32 1.87814656e-31 3.13024426e-31] [ 9.39073279e-32 5.00839082e-31 7.82561066e-32] [-3.44326869e-31 -2.50419541e-31 6.26048853e-31] [ 9.39073279e-32 -3.13024426e-32 -2.50419541e-31] [ 1.56512213e-32 3.13024426e-31 -1.25209771e-31] [-4.69536640e-32 1.72163435e-31 -2.03465877e-31] [-1.25209771e-31 -4.06931754e-31 1.87814656e-31] [-1.30214630e-09 -1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 -1.30214630e-09 1.30214630e-09] [-1.30214630e-09 1.30214630e-09 1.30214630e-09] [-1.30214630e-09 -1.30214630e-09 1.30214630e-09] [ 1.30214630e-09 1.30214630e-09 1.30214630e-09] [-1.30214630e-09 1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 -1.30214630e-09 -1.30214630e-09] [-1.30214630e-09 -1.30214630e-09 1.30214630e-09] [-1.30214630e-09 1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 -1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 -1.30214630e-09 1.30214630e-09] [-1.30214630e-09 1.30214630e-09 1.30214630e-09] [-1.30214630e-09 -1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 -1.30214630e-09 1.30214630e-09] [-1.30214630e-09 -1.30214630e-09 1.30214630e-09] [ 1.30214630e-09 1.30214630e-09 1.30214630e-09] [-1.30214630e-09 1.30214630e-09 -1.30214630e-09] [-1.30214630e-09 -1.30214630e-09 1.30214630e-09] [-1.30214630e-09 1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 -1.30214630e-09 1.30214630e-09] [-1.30214630e-09 -1.30214630e-09 -1.30214630e-09] [-1.30214630e-09 1.30214630e-09 1.30214630e-09] [ 1.30214630e-09 1.30214630e-09 1.30214630e-09] [ 1.30214630e-09 -1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 -1.30214630e-09 -1.30214630e-09] [-1.30214630e-09 1.30214630e-09 1.30214630e-09] [-1.30214630e-09 -1.30214630e-09 -1.30214630e-09] [ 1.30214630e-09 1.30214630e-09 1.30214630e-09] [-5.58997666e-11 -5.58997666e-11 -1.06633856e-09] [ 5.58997666e-11 5.58997666e-11 -1.06633856e-09] [ 5.58997666e-11 -5.58997666e-11 1.06633856e-09] [-5.58997666e-11 5.58997666e-11 1.06633856e-09] [-1.06633856e-09 -5.58997666e-11 -5.58997666e-11] [-1.06633856e-09 5.58997666e-11 5.58997666e-11] [ 1.06633856e-09 5.58997666e-11 -5.58997666e-11] [ 1.06633856e-09 -5.58997666e-11 5.58997666e-11] [-5.58997666e-11 -1.06633856e-09 -5.58997666e-11] [ 5.58997666e-11 -1.06633856e-09 5.58997666e-11] [-5.58997666e-11 1.06633856e-09 5.58997666e-11] [ 5.58997666e-11 1.06633856e-09 -5.58997666e-11] [-5.58997666e-11 -5.58997666e-11 1.06633856e-09] [ 5.58997666e-11 5.58997666e-11 1.06633856e-09] [-5.58997666e-11 5.58997666e-11 -1.06633856e-09] [ 5.58997666e-11 -5.58997666e-11 -1.06633856e-09] [-5.58997666e-11 -1.06633856e-09 5.58997666e-11] [ 5.58997666e-11 -1.06633856e-09 -5.58997666e-11] [ 5.58997666e-11 1.06633856e-09 5.58997666e-11] [-5.58997666e-11 1.06633856e-09 -5.58997666e-11] [-1.06633856e-09 -5.58997666e-11 5.58997666e-11] [-1.06633856e-09 5.58997666e-11 -5.58997666e-11] [ 1.06633856e-09 -5.58997666e-11 -5.58997666e-11] [ 1.06633856e-09 5.58997666e-11 5.58997666e-11] [-5.58997666e-11 -5.58997666e-11 1.06633856e-09] [-5.58997666e-11 5.58997666e-11 -1.06633856e-09] [ 5.58997666e-11 -5.58997666e-11 -1.06633856e-09] [ 1.06633856e-09 -5.58997666e-11 -5.58997666e-11] [-1.06633856e-09 -5.58997666e-11 5.58997666e-11] [-1.06633856e-09 5.58997666e-11 -5.58997666e-11] [-5.58997666e-11 1.06633856e-09 -5.58997666e-11] [ 5.58997666e-11 -1.06633856e-09 -5.58997666e-11] [-5.58997666e-11 -1.06633856e-09 5.58997666e-11] [ 5.58997666e-11 5.58997666e-11 -1.06633856e-09] [ 5.58997666e-11 -5.58997666e-11 1.06633856e-09] [-5.58997666e-11 5.58997666e-11 1.06633856e-09] [ 5.58997666e-11 1.06633856e-09 -5.58997666e-11] [-5.58997666e-11 1.06633856e-09 5.58997666e-11] [ 5.58997666e-11 -1.06633856e-09 5.58997666e-11] [ 1.06633856e-09 5.58997666e-11 -5.58997666e-11] [ 1.06633856e-09 -5.58997666e-11 5.58997666e-11] [-1.06633856e-09 5.58997666e-11 5.58997666e-11] [-5.58997666e-11 -5.58997666e-11 -1.06633856e-09] [ 5.58997666e-11 5.58997666e-11 -1.06633856e-09] [ 5.58997666e-11 -5.58997666e-11 1.06633856e-09] [-1.06633856e-09 -5.58997666e-11 -5.58997666e-11] [ 1.06633856e-09 5.58997666e-11 -5.58997666e-11] [ 1.06633856e-09 -5.58997666e-11 5.58997666e-11] [-5.58997666e-11 -1.06633856e-09 -5.58997666e-11] [ 5.58997666e-11 -1.06633856e-09 5.58997666e-11] [ 5.58997666e-11 1.06633856e-09 -5.58997666e-11] [-5.58997666e-11 -5.58997666e-11 1.06633856e-09] [ 5.58997666e-11 5.58997666e-11 1.06633856e-09] [-5.58997666e-11 5.58997666e-11 -1.06633856e-09] [-5.58997666e-11 -1.06633856e-09 5.58997666e-11] [ 5.58997666e-11 1.06633856e-09 5.58997666e-11] [-5.58997666e-11 1.06633856e-09 -5.58997666e-11] [-1.06633856e-09 -5.58997666e-11 5.58997666e-11] [-1.06633856e-09 5.58997666e-11 -5.58997666e-11] [ 1.06633856e-09 5.58997666e-11 5.58997666e-11] [-5.58997666e-11 -5.58997666e-11 1.06633856e-09] [-5.58997666e-11 5.58997666e-11 -1.06633856e-09] [-1.06633856e-09 -5.58997666e-11 5.58997666e-11] [-1.06633856e-09 5.58997666e-11 -5.58997666e-11] [-5.58997666e-11 1.06633856e-09 -5.58997666e-11] [-5.58997666e-11 -1.06633856e-09 5.58997666e-11] [ 5.58997666e-11 5.58997666e-11 -1.06633856e-09] [ 5.58997666e-11 -5.58997666e-11 1.06633856e-09] [ 5.58997666e-11 1.06633856e-09 -5.58997666e-11] [ 5.58997666e-11 -1.06633856e-09 5.58997666e-11] [ 1.06633856e-09 5.58997666e-11 -5.58997666e-11] [ 1.06633856e-09 -5.58997666e-11 5.58997666e-11] [-5.58997666e-11 -5.58997666e-11 -1.06633856e-09] [-5.58997666e-11 5.58997666e-11 1.06633856e-09] [-1.06633856e-09 -5.58997666e-11 -5.58997666e-11] [-1.06633856e-09 5.58997666e-11 5.58997666e-11] [-5.58997666e-11 -1.06633856e-09 -5.58997666e-11] [-5.58997666e-11 1.06633856e-09 5.58997666e-11] [ 5.58997666e-11 5.58997666e-11 1.06633856e-09] [ 5.58997666e-11 -5.58997666e-11 -1.06633856e-09] [ 5.58997666e-11 -1.06633856e-09 -5.58997666e-11] [ 5.58997666e-11 1.06633856e-09 5.58997666e-11] [ 1.06633856e-09 -5.58997666e-11 -5.58997666e-11] [ 1.06633856e-09 5.58997666e-11 5.58997666e-11] [ 5.58997666e-11 -5.58997666e-11 -1.06633856e-09] [ 1.06633856e-09 -5.58997666e-11 -5.58997666e-11] [ 5.58997666e-11 -1.06633856e-09 -5.58997666e-11] [-5.58997666e-11 5.58997666e-11 1.06633856e-09] [-5.58997666e-11 1.06633856e-09 5.58997666e-11] [-1.06633856e-09 5.58997666e-11 5.58997666e-11] [-5.58997666e-11 -5.58997666e-11 -1.06633856e-09] [-1.06633856e-09 -5.58997666e-11 -5.58997666e-11] [-5.58997666e-11 -1.06633856e-09 -5.58997666e-11] [ 5.58997666e-11 5.58997666e-11 1.06633856e-09] [ 5.58997666e-11 1.06633856e-09 5.58997666e-11] [ 1.06633856e-09 5.58997666e-11 5.58997666e-11]] stress = [3.01196162e-11 3.01196162e-11 3.01196162e-11 6.73018551e-28 4.46531935e-61 4.77636714e-60] energy per atom = -4.839836520242084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0