element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:35:30 -464.943576 0.843164 BFGS: 1 16:35:31 -465.086492 0.638533 BFGS: 2 16:35:31 -465.405274 0.269579 BFGS: 3 16:35:31 -465.460619 0.277676 BFGS: 4 16:35:31 -465.557477 0.244919 BFGS: 5 16:35:31 -465.610117 0.246615 BFGS: 6 16:35:31 -465.662234 0.250643 BFGS: 7 16:35:31 -465.693079 0.241444 BFGS: 8 16:35:31 -465.729860 0.243149 BFGS: 9 16:35:31 -465.757929 0.243277 BFGS: 10 16:35:31 -465.782100 0.240445 BFGS: 11 16:35:31 -465.803581 0.233887 BFGS: 12 16:35:32 -465.831083 0.220610 BFGS: 13 16:35:32 -465.857613 0.203244 BFGS: 14 16:35:32 -465.879777 0.193204 BFGS: 15 16:35:32 -465.900119 0.194292 BFGS: 16 16:35:32 -465.924448 0.184366 BFGS: 17 16:35:33 -465.948285 0.182436 BFGS: 18 16:35:33 -465.971621 0.180531 BFGS: 19 16:35:33 -465.993805 0.178021 BFGS: 20 16:35:33 -466.014533 0.174918 BFGS: 21 16:35:33 -466.033960 0.171453 BFGS: 22 16:35:33 -466.052470 0.167869 BFGS: 23 16:35:33 -466.070435 0.164350 BFGS: 24 16:35:33 -466.087951 0.160103 BFGS: 25 16:35:34 -466.105612 0.155248 BFGS: 26 16:35:34 -466.123802 0.150350 BFGS: 27 16:35:34 -466.141927 0.145377 BFGS: 28 16:35:34 -466.159784 0.140335 BFGS: 29 16:35:34 -466.177271 0.135230 BFGS: 30 16:35:34 -466.194310 0.130059 BFGS: 31 16:35:34 -466.210831 0.127718 BFGS: 32 16:35:34 -466.226762 0.126033 BFGS: 33 16:35:35 -466.242004 0.126258 BFGS: 34 16:35:35 -466.256893 0.135576 BFGS: 35 16:35:35 -466.276168 0.129137 BFGS: 36 16:35:35 -466.293943 0.114281 BFGS: 37 16:35:35 -466.309418 0.093942 BFGS: 38 16:35:35 -466.322359 0.078303 BFGS: 39 16:35:35 -466.332789 0.072789 BFGS: 40 16:35:35 -466.340697 0.061076 BFGS: 41 16:35:36 -466.346239 0.051890 BFGS: 42 16:35:36 -466.353083 0.049356 BFGS: 43 16:35:36 -466.356762 0.048807 BFGS: 44 16:35:36 -466.359200 0.040872 BFGS: 45 16:35:36 -466.361094 0.038539 BFGS: 46 16:35:36 -466.362985 0.033671 BFGS: 47 16:35:36 -466.364504 0.033117 BFGS: 48 16:35:37 -466.365607 0.033816 BFGS: 49 16:35:37 -466.366411 0.037542 BFGS: 50 16:35:37 -466.367046 0.039757 BFGS: 51 16:35:37 -466.367535 0.040288 BFGS: 52 16:35:37 -466.367895 0.039695 BFGS: 53 16:35:37 -466.368219 0.038811 BFGS: 54 16:35:37 -466.368573 0.038124 BFGS: 55 16:35:37 -466.368924 0.038049 BFGS: 56 16:35:38 -466.369253 0.038560 BFGS: 57 16:35:38 -466.369594 0.039351 BFGS: 58 16:35:38 -466.369993 0.040137 BFGS: 59 16:35:38 -466.370464 0.040631 BFGS: 60 16:35:38 -466.370985 0.040636 BFGS: 61 16:35:38 -466.371539 0.040263 BFGS: 62 16:35:39 -466.372181 0.039886 BFGS: 63 16:35:39 -466.373011 0.039950 BFGS: 64 16:35:39 -466.374111 0.040837 BFGS: 65 16:35:39 -466.375587 0.042612 BFGS: 66 16:35:39 -466.377485 0.044745 BFGS: 67 16:35:39 -466.379222 0.045865 BFGS: 68 16:35:39 -466.380827 0.045342 BFGS: 69 16:35:40 -466.382259 0.043539 BFGS: 70 16:35:40 -466.383487 0.041251 BFGS: 71 16:35:40 -466.384609 0.037992 BFGS: 72 16:35:40 -466.385829 0.040305 BFGS: 73 16:35:40 -466.387310 0.036776 BFGS: 74 16:35:40 -466.388993 0.038771 BFGS: 75 16:35:41 -466.390585 0.050351 BFGS: 76 16:35:41 -466.391913 0.044506 BFGS: 77 16:35:41 -466.392954 0.027226 BFGS: 78 16:35:41 -466.393504 0.017886 BFGS: 79 16:35:41 -466.393744 0.010988 BFGS: 80 16:35:41 -466.393893 0.013332 BFGS: 81 16:35:41 -466.394086 0.014494 BFGS: 82 16:35:41 -466.394360 0.014432 BFGS: 83 16:35:42 -466.394661 0.015960 BFGS: 84 16:35:42 -466.394901 0.012630 BFGS: 85 16:35:42 -466.395041 0.007877 BFGS: 86 16:35:42 -466.395095 0.003482 BFGS: 87 16:35:42 -466.395115 0.002146 BFGS: 88 16:35:42 -466.395121 0.001142 BFGS: 89 16:35:42 -466.395122 0.000868 BFGS: 90 16:35:42 -466.395123 0.000590 BFGS: 91 16:35:43 -466.395123 0.000424 BFGS: 92 16:35:43 -466.395124 0.000150 BFGS: 93 16:35:43 -466.395124 0.000052 BFGS: 94 16:35:43 -466.395124 0.000039 BFGS: 95 16:35:43 -466.395124 0.000029 BFGS: 96 16:35:43 -466.395124 0.000017 BFGS: 97 16:35:43 -466.395124 0.000007 BFGS: 98 16:35:43 -466.395124 0.000006 BFGS: 99 16:35:43 -466.395124 0.000004 BFGS: 100 16:35:44 -466.395124 0.000001 BFGS: 101 16:35:44 -466.395124 0.000000 BFGS: 102 16:35:44 -466.395124 0.000000 BFGS: 103 16:35:44 -466.395124 0.000000 BFGS: 104 16:35:44 -466.395124 0.000000 BFGS: 105 16:35:44 -466.395124 0.000000 BFGS: 106 16:35:44 -466.395124 0.000000 BFGS: 107 16:35:45 -466.395124 0.000000 BFGS: 108 16:35:45 -466.395124 0.000000 BFGS: 109 16:35:45 -466.395124 0.000000 BFGS: 110 16:35:45 -466.395124 0.000000 Minimization converged after 110 steps. Maximum force component: 8.543625020884621e-09 eV/Angstrom Maximum stress component: 9.80417224019904e-12 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'] basis = [[2.59132590e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.42876376e-32 1.88160801e-01 9.42958915e-01] [2.22890421e-33 8.11839199e-01 9.42958915e-01] [3.11839199e-01 5.00000000e-01 4.42958915e-01] [6.88160801e-01 5.00000000e-01 4.42958915e-01] [5.00000000e-01 6.88160801e-01 5.57041085e-01] [5.00000000e-01 3.11839199e-01 5.57041085e-01] [1.88160801e-01 1.27756364e-32 5.70410849e-02] [8.11839199e-01 0.00000000e+00 5.70410849e-02] [0.00000000e+00 1.26348564e-01 8.48557059e-01] [4.92953825e-33 8.73651436e-01 8.48557059e-01] [3.73651436e-01 5.00000000e-01 3.48557059e-01] [6.26348564e-01 5.00000000e-01 3.48557059e-01] [5.00000000e-01 6.26348564e-01 6.51442941e-01] [5.00000000e-01 3.73651436e-01 6.51442941e-01] [1.26348564e-01 1.29979054e-32 1.51442941e-01] [8.73651436e-01 1.61386633e-33 1.51442941e-01] [0.00000000e+00 3.79286138e-01 5.18871987e-01] [0.00000000e+00 6.20713862e-01 5.18871987e-01] [1.20713862e-01 5.00000000e-01 1.88719872e-02] [8.79286138e-01 5.00000000e-01 1.88719872e-02] [5.00000000e-01 8.79286138e-01 9.81128013e-01] [5.00000000e-01 1.20713862e-01 9.81128013e-01] [3.79286138e-01 1.31428635e-32 4.81128013e-01] [6.20713862e-01 8.50420579e-33 4.81128013e-01] [1.46394945e-32 2.33095519e-01 5.95713175e-01] [0.00000000e+00 7.66904481e-01 5.95713175e-01] [2.66904481e-01 5.00000000e-01 9.57131749e-02] [7.33095519e-01 5.00000000e-01 9.57131749e-02] [5.00000000e-01 7.33095519e-01 9.04286825e-01] [5.00000000e-01 2.66904481e-01 9.04286825e-01] [2.33095519e-01 0.00000000e+00 4.04286825e-01] [7.66904481e-01 0.00000000e+00 4.04286825e-01] [1.09186632e-32 3.72594353e-01 6.70207540e-01] [4.13793704e-33 6.27405647e-01 6.70207540e-01] [1.27405647e-01 5.00000000e-01 1.70207540e-01] [8.72594353e-01 5.00000000e-01 1.70207540e-01] [5.00000000e-01 8.72594353e-01 8.29792460e-01] [5.00000000e-01 1.27405647e-01 8.29792460e-01] [3.72594353e-01 3.05378299e-33 3.29792460e-01] [6.27405647e-01 6.59075948e-33 3.29792460e-01] [1.86124072e-01 3.11699535e-01 4.68279609e-01] [8.13875928e-01 6.88300465e-01 4.68279609e-01] [1.88300465e-01 6.86124072e-01 9.68279609e-01] [8.11699535e-01 3.13875928e-01 9.68279609e-01] [3.13875928e-01 8.11699535e-01 3.17203905e-02] [6.86124072e-01 1.88300465e-01 3.17203905e-02] [3.11699535e-01 1.86124072e-01 5.31720391e-01] [6.88300465e-01 8.13875928e-01 5.31720391e-01] [3.13875928e-01 1.88300465e-01 3.17203905e-02] [6.86124072e-01 8.11699535e-01 3.17203905e-02] [3.11699535e-01 8.13875928e-01 5.31720391e-01] [6.88300465e-01 1.86124072e-01 5.31720391e-01] [1.86124072e-01 6.88300465e-01 4.68279609e-01] [8.13875928e-01 3.11699535e-01 4.68279609e-01] [1.88300465e-01 3.13875928e-01 9.68279609e-01] [8.11699535e-01 6.86124072e-01 9.68279609e-01] [2.00840689e-01 1.21994171e-01 6.12862814e-01] [7.99159311e-01 8.78005829e-01 6.12862814e-01] [3.78005829e-01 7.00840689e-01 1.12862814e-01] [6.21994171e-01 2.99159311e-01 1.12862814e-01] [2.99159311e-01 6.21994171e-01 8.87137186e-01] [7.00840689e-01 3.78005829e-01 8.87137186e-01] [1.21994171e-01 2.00840689e-01 3.87137186e-01] [8.78005829e-01 7.99159311e-01 3.87137186e-01] [2.99159311e-01 3.78005829e-01 8.87137186e-01] [7.00840689e-01 6.21994171e-01 8.87137186e-01] [1.21994171e-01 7.99159311e-01 3.87137186e-01] [8.78005829e-01 2.00840689e-01 3.87137186e-01] [2.00840689e-01 8.78005829e-01 6.12862814e-01] [7.99159311e-01 1.21994171e-01 6.12862814e-01] [3.78005829e-01 2.99159311e-01 1.12862814e-01] [6.21994171e-01 7.00840689e-01 1.12862814e-01] [3.13616129e-01 2.47713064e-01 6.83533870e-01] [6.86383871e-01 7.52286936e-01 6.83533870e-01] [2.52286936e-01 8.13616129e-01 1.83533870e-01] [7.47713064e-01 1.86383871e-01 1.83533870e-01] [1.86383871e-01 7.47713064e-01 8.16466130e-01] [8.13616129e-01 2.52286936e-01 8.16466130e-01] [2.47713064e-01 3.13616129e-01 3.16466130e-01] [7.52286936e-01 6.86383871e-01 3.16466130e-01] [1.86383871e-01 2.52286936e-01 8.16466130e-01] [8.13616129e-01 7.47713064e-01 8.16466130e-01] [2.47713064e-01 6.86383871e-01 3.16466130e-01] [7.52286936e-01 3.13616129e-01 3.16466130e-01] [3.13616129e-01 7.52286936e-01 6.83533870e-01] [6.86383871e-01 2.47713064e-01 6.83533870e-01] [2.52286936e-01 1.86383871e-01 1.83533870e-01] [7.47713064e-01 8.13616129e-01 1.83533870e-01] [1.67770314e-01 3.82445937e-01 7.35004497e-01] [8.32229686e-01 6.17554063e-01 7.35004497e-01] [1.17554063e-01 6.67770314e-01 2.35004497e-01] [8.82445937e-01 3.32229686e-01 2.35004497e-01] [3.32229686e-01 8.82445937e-01 7.64995503e-01] [6.67770314e-01 1.17554063e-01 7.64995503e-01] [3.82445937e-01 1.67770314e-01 2.64995503e-01] [6.17554063e-01 8.32229686e-01 2.64995503e-01] [3.32229686e-01 1.17554063e-01 7.64995503e-01] [6.67770314e-01 8.82445937e-01 7.64995503e-01] [3.82445937e-01 8.32229686e-01 2.64995503e-01] [6.17554063e-01 1.67770314e-01 2.64995503e-01] [1.67770314e-01 6.17554063e-01 7.35004497e-01] [8.32229686e-01 3.82445937e-01 7.35004497e-01] [1.17554063e-01 3.32229686e-01 2.35004497e-01] [8.82445937e-01 6.67770314e-01 2.35004497e-01]] cellpar = Cell([[9.964589250336328, -2.0307487924449667e-36, -9.216088025850555e-41], [-6.3559975992712454e-37, 9.964589250336344, 1.8735524139984264e-18], [1.189709146596478e-38, 4.4112807897106574e-18, 24.06942854145021]]) forces = [[ 1.46642974e-70 5.43732337e-50 2.96678612e-31] [ 5.87577893e-69 -9.21172839e-32 -1.73199873e-50] [ 2.30293210e-31 -5.63601280e-09 8.35951770e-09] [-2.14940329e-31 5.63601280e-09 8.35951770e-09] [ 5.63601280e-09 1.53182977e-27 8.35951770e-09] [-5.63601280e-09 1.53232107e-27 8.35951770e-09] [ 3.55365886e-46 -5.63601280e-09 -8.35951770e-09] [-3.63629809e-46 5.63601280e-09 -8.35951770e-09] [-5.63601280e-09 -1.53207542e-27 -8.35951770e-09] [ 5.63601280e-09 -1.53207542e-27 -8.35951770e-09] [-4.91292181e-31 -5.24356757e-09 -8.54362502e-09] [-4.91292181e-31 5.24356757e-09 -8.54362502e-09] [ 5.24356757e-09 -1.56557171e-27 -8.54362502e-09] [-5.24356757e-09 -1.56557171e-27 -8.54362502e-09] [ 3.38688358e-46 -5.24356757e-09 8.54362502e-09] [-3.30242434e-46 5.24356757e-09 8.54362502e-09] [-5.24356757e-09 1.56581735e-27 8.54362502e-09] [ 5.24356757e-09 1.56532606e-27 8.54362502e-09] [-9.21172839e-32 -3.23818431e-09 -2.45759687e-10] [ 1.22823045e-31 3.23818431e-09 -2.45759687e-10] [ 3.23818431e-09 -4.47955141e-29 -2.45759687e-10] [-3.23818431e-09 -4.50411602e-29 -2.45759687e-10] [ 1.22823045e-31 -3.23818431e-09 2.45759687e-10] [ 3.68469136e-31 3.23818431e-09 2.45759687e-10] [-3.23818431e-09 4.50411602e-29 2.45759687e-10] [ 3.23818431e-09 4.47955141e-29 2.45759687e-10] [ 6.14115226e-32 -7.28637096e-10 -2.85396786e-09] [-3.37763374e-31 7.28637096e-10 -2.85396786e-09] [ 7.28637096e-10 -5.22564482e-28 -2.85396786e-09] [-7.28637096e-10 -5.23055774e-28 -2.85396786e-09] [-2.45646091e-31 -7.28637096e-10 2.85396786e-09] [-4.50660682e-47 7.28637096e-10 2.85396786e-09] [-7.28637096e-10 5.23055774e-28 2.85396786e-09] [ 7.28637096e-10 5.22564482e-28 2.85396786e-09] [ 6.14115226e-32 4.34628034e-09 2.19490355e-09] [-1.45852366e-31 -4.34628034e-09 2.19490355e-09] [-4.34628034e-09 4.02389784e-28 2.19490355e-09] [ 4.34628034e-09 4.01775669e-28 2.19490355e-09] [-2.78316072e-46 4.34628034e-09 -2.19490355e-09] [ 2.76146269e-46 -4.34628034e-09 -2.19490355e-09] [ 4.34628034e-09 -4.02389784e-28 -2.19490355e-09] [-4.34628034e-09 -4.02758253e-28 -2.19490355e-09] [ 1.25265659e-09 -5.34375756e-09 5.73635311e-09] [-1.25265659e-09 5.34375756e-09 5.73635311e-09] [ 5.34375756e-09 1.25265659e-09 5.73635311e-09] [-5.34375756e-09 -1.25265659e-09 5.73635311e-09] [-1.25265659e-09 -5.34375756e-09 -5.73635311e-09] [ 1.25265659e-09 5.34375756e-09 -5.73635311e-09] [-5.34375756e-09 1.25265659e-09 -5.73635311e-09] [ 5.34375756e-09 -1.25265659e-09 -5.73635311e-09] [-1.25265659e-09 5.34375756e-09 -5.73635311e-09] [ 1.25265659e-09 -5.34375756e-09 -5.73635311e-09] [-5.34375756e-09 -1.25265659e-09 -5.73635311e-09] [ 5.34375756e-09 1.25265659e-09 -5.73635311e-09] [ 1.25265659e-09 5.34375756e-09 5.73635311e-09] [-1.25265659e-09 -5.34375756e-09 5.73635311e-09] [ 5.34375756e-09 -1.25265659e-09 5.73635311e-09] [-5.34375756e-09 1.25265659e-09 5.73635311e-09] [-7.81847272e-10 -3.53446725e-09 4.32486533e-10] [ 7.81847272e-10 3.53446725e-09 4.32486533e-10] [ 3.53446725e-09 -7.81847272e-10 4.32486533e-10] [-3.53446725e-09 7.81847272e-10 4.32486533e-10] [ 7.81847272e-10 -3.53446725e-09 -4.32486533e-10] [-7.81847272e-10 3.53446725e-09 -4.32486533e-10] [-3.53446725e-09 -7.81847272e-10 -4.32486533e-10] [ 3.53446725e-09 7.81847272e-10 -4.32486533e-10] [ 7.81847272e-10 3.53446725e-09 -4.32486533e-10] [-7.81847272e-10 -3.53446725e-09 -4.32486533e-10] [-3.53446725e-09 7.81847272e-10 -4.32486533e-10] [ 3.53446725e-09 -7.81847272e-10 -4.32486533e-10] [-7.81847272e-10 3.53446725e-09 4.32486533e-10] [ 7.81847272e-10 -3.53446725e-09 4.32486533e-10] [ 3.53446725e-09 7.81847272e-10 4.32486533e-10] [-3.53446725e-09 -7.81847272e-10 4.32486533e-10] [ 2.03404020e-10 -1.21132144e-09 1.01176639e-09] [-2.03404020e-10 1.21132144e-09 1.01176639e-09] [ 1.21132144e-09 2.03404020e-10 1.01176639e-09] [-1.21132144e-09 -2.03404020e-10 1.01176639e-09] [-2.03404020e-10 -1.21132144e-09 -1.01176639e-09] [ 2.03404020e-10 1.21132144e-09 -1.01176639e-09] [-1.21132144e-09 2.03404020e-10 -1.01176639e-09] [ 1.21132144e-09 -2.03404020e-10 -1.01176639e-09] [-2.03404020e-10 1.21132144e-09 -1.01176639e-09] [ 2.03404020e-10 -1.21132144e-09 -1.01176639e-09] [-1.21132144e-09 -2.03404020e-10 -1.01176639e-09] [ 1.21132144e-09 2.03404020e-10 -1.01176639e-09] [ 2.03404020e-10 1.21132144e-09 1.01176639e-09] [-2.03404020e-10 -1.21132144e-09 1.01176639e-09] [ 1.21132144e-09 -2.03404020e-10 1.01176639e-09] [-1.21132144e-09 2.03404020e-10 1.01176639e-09] [-7.83121586e-11 5.95531264e-10 1.28444225e-09] [ 7.83121586e-11 -5.95531264e-10 1.28444225e-09] [-5.95531264e-10 -7.83121586e-11 1.28444225e-09] [ 5.95531264e-10 7.83121586e-11 1.28444225e-09] [ 7.83121586e-11 5.95531264e-10 -1.28444225e-09] [-7.83121586e-11 -5.95531264e-10 -1.28444225e-09] [ 5.95531264e-10 -7.83121586e-11 -1.28444225e-09] [-5.95531264e-10 7.83121586e-11 -1.28444225e-09] [ 7.83121586e-11 -5.95531264e-10 -1.28444225e-09] [-7.83121586e-11 5.95531264e-10 -1.28444225e-09] [ 5.95531264e-10 7.83121586e-11 -1.28444225e-09] [-5.95531264e-10 -7.83121586e-11 -1.28444225e-09] [-7.83121586e-11 -5.95531264e-10 1.28444225e-09] [ 7.83121586e-11 5.95531264e-10 1.28444225e-09] [-5.95531264e-10 7.83121586e-11 1.28444225e-09] [ 5.95531264e-10 -7.83121586e-11 1.28444225e-09]] stress = [ 9.80417224e-12 9.80417224e-12 5.33943843e-12 4.81977148e-30 2.05567886e-34 -3.56603438e-52] energy per atom = -4.399953995846494 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0