element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 15:07:52 -701.522069 0.530742 BFGS: 1 15:07:52 -701.708304 0.476330 BFGS: 2 15:07:52 -701.926335 0.407693 BFGS: 3 15:07:53 -702.096349 0.288641 BFGS: 4 15:07:53 -702.114529 0.104622 BFGS: 5 15:07:53 -702.121988 0.075511 BFGS: 6 15:07:53 -702.126478 0.067896 BFGS: 7 15:07:53 -702.130954 0.064579 BFGS: 8 15:07:53 -702.134003 0.050589 BFGS: 9 15:07:53 -702.135967 0.051994 BFGS: 10 15:07:54 -702.137240 0.054360 BFGS: 11 15:07:54 -702.138530 0.056447 BFGS: 12 15:07:54 -702.140023 0.057946 BFGS: 13 15:07:54 -702.141738 0.058453 BFGS: 14 15:07:55 -702.143659 0.057117 BFGS: 15 15:07:55 -702.145519 0.055072 BFGS: 16 15:07:56 -702.146962 0.052169 BFGS: 17 15:07:57 -702.148118 0.050211 BFGS: 18 15:07:58 -702.149494 0.047329 BFGS: 19 15:07:58 -702.151425 0.043182 BFGS: 20 15:07:59 -702.153395 0.044559 BFGS: 21 15:08:00 -702.154594 0.034708 BFGS: 22 15:08:01 -702.155197 0.030826 BFGS: 23 15:08:01 -702.155830 0.028493 BFGS: 24 15:08:02 -702.156859 0.032674 BFGS: 25 15:08:02 -702.158095 0.029859 BFGS: 26 15:08:03 -702.158994 0.023018 BFGS: 27 15:08:04 -702.159440 0.017768 BFGS: 28 15:08:04 -702.159749 0.016116 BFGS: 29 15:08:05 -702.160066 0.015895 BFGS: 30 15:08:06 -702.160298 0.015162 BFGS: 31 15:08:07 -702.160397 0.014442 BFGS: 32 15:08:07 -702.160460 0.013921 BFGS: 33 15:08:08 -702.160566 0.013326 BFGS: 34 15:08:09 -702.160764 0.015498 BFGS: 35 15:08:10 -702.161062 0.018966 BFGS: 36 15:08:10 -702.161411 0.017185 BFGS: 37 15:08:11 -702.161769 0.011398 BFGS: 38 15:08:12 -702.162160 0.013635 BFGS: 39 15:08:12 -702.162616 0.016931 BFGS: 40 15:08:12 -702.163073 0.013866 BFGS: 41 15:08:13 -702.163392 0.012177 BFGS: 42 15:08:13 -702.163525 0.012532 BFGS: 43 15:08:13 -702.163558 0.012613 BFGS: 44 15:08:14 -702.163565 0.012564 BFGS: 45 15:08:14 -702.163571 0.012476 BFGS: 46 15:08:14 -702.163585 0.012325 BFGS: 47 15:08:15 -702.163617 0.012057 BFGS: 48 15:08:15 -702.163678 0.011580 BFGS: 49 15:08:15 -702.163768 0.011490 BFGS: 50 15:08:16 -702.163874 0.012251 BFGS: 51 15:08:16 -702.163984 0.010942 BFGS: 52 15:08:16 -702.164106 0.014298 BFGS: 53 15:08:17 -702.164240 0.017308 BFGS: 54 15:08:17 -702.164345 0.013255 BFGS: 55 15:08:17 -702.164387 0.005821 BFGS: 56 15:08:18 -702.164393 0.002281 BFGS: 57 15:08:18 -702.164391 0.002489 BFGS: 58 15:08:18 -702.164385 0.002879 BFGS: 59 15:08:19 -702.164372 0.002819 BFGS: 60 15:08:19 -702.164358 0.002579 BFGS: 61 15:08:20 -702.164353 0.002460 BFGS: 62 15:08:20 -702.164358 0.002746 BFGS: 63 15:08:20 -702.164371 0.003014 BFGS: 64 15:08:20 -702.164398 0.003578 BFGS: 65 15:08:21 -702.164447 0.005836 BFGS: 66 15:08:21 -702.164511 0.006922 BFGS: 67 15:08:21 -702.164549 0.004819 BFGS: 68 15:08:21 -702.164544 0.001543 BFGS: 69 15:08:22 -702.164534 0.001252 BFGS: 70 15:08:22 -702.164531 0.001080 BFGS: 71 15:08:22 -702.164530 0.000754 BFGS: 72 15:08:22 -702.164534 0.000690 BFGS: 73 15:08:23 -702.164540 0.000647 BFGS: 74 15:08:23 -702.164544 0.000612 BFGS: 75 15:08:23 -702.164546 0.000600 BFGS: 76 15:08:24 -702.164546 0.000587 BFGS: 77 15:08:24 -702.164548 0.000561 BFGS: 78 15:08:24 -702.164550 0.000512 BFGS: 79 15:08:25 -702.164553 0.000523 BFGS: 80 15:08:25 -702.164556 0.000608 BFGS: 81 15:08:26 -702.164554 0.000613 BFGS: 82 15:08:26 -702.164548 0.000354 BFGS: 83 15:08:27 -702.164543 0.000085 BFGS: 84 15:08:27 -702.164541 0.000009 BFGS: 85 15:08:27 -702.164541 0.000001 BFGS: 86 15:08:28 -702.164541 0.000000 BFGS: 87 15:08:28 -702.164541 0.000000 BFGS: 88 15:08:28 -702.164541 0.000003 BFGS: 89 15:08:29 -702.164540 0.000062 BFGS: 90 15:08:29 -702.164541 0.000000 BFGS: 91 15:08:29 -702.164541 0.000000 BFGS: 92 15:08:30 -702.164541 0.000000 BFGS: 93 15:08:30 -702.164541 0.000000 BFGS: 94 15:08:31 -702.164541 0.000000 BFGS: 95 15:08:31 -702.164541 0.000000 BFGS: 96 15:08:31 -702.164541 0.000000 BFGS: 97 15:08:32 -702.164541 0.000000 BFGS: 98 15:08:32 -702.164541 0.000000 BFGS: 99 15:08:32 -702.164541 0.000000 BFGS: 100 15:08:33 -702.164541 0.000000 BFGS: 101 15:08:33 -702.164541 0.000000 BFGS: 102 15:08:34 -702.164541 0.000000 BFGS: 103 15:08:34 -702.164541 0.000000 BFGS: 104 15:08:35 -702.164541 0.000000 BFGS: 105 15:08:35 -702.164541 0.000000 BFGS: 106 15:08:35 -702.164541 0.000000 BFGS: 107 15:08:36 -702.164541 0.000002 BFGS: 108 15:08:36 -702.164541 0.000000 BFGS: 109 15:08:37 -702.164541 0.000002 BFGS: 110 15:08:37 -702.164541 0.000001 BFGS: 111 15:08:37 -702.164541 0.000000 BFGS: 112 15:08:38 -702.164541 0.000000 BFGS: 113 15:08:38 -702.164541 0.000000 BFGS: 114 15:08:39 -702.164541 0.000000 BFGS: 115 15:08:39 -702.164541 0.000000 BFGS: 116 15:08:39 -702.164541 0.000000 BFGS: 117 15:08:40 -702.164541 0.000000 BFGS: 118 15:08:40 -702.164541 0.000000 BFGS: 119 15:08:40 -702.164541 0.000000 BFGS: 120 15:08:41 -702.164541 0.000000 BFGS: 121 15:08:41 -702.164541 0.000000 BFGS: 122 15:08:42 -702.164541 0.000000 BFGS: 123 15:08:42 -702.164541 0.000000 BFGS: 124 15:08:42 -702.164541 0.000000 BFGS: 125 15:08:43 -702.164541 0.000000 BFGS: 126 15:08:43 -702.164541 0.000000 BFGS: 127 15:08:43 -702.164541 0.000000 BFGS: 128 15:08:43 -702.164541 0.000000 Minimization converged after 128 steps. Maximum force component: 9.555293530282324e-09 eV/Angstrom Maximum stress component: 5.879439537673713e-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', '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 = [[2.88157025e-01 0.00000000e+00 0.00000000e+00] [7.11842975e-01 0.00000000e+00 1.00000000e+00] [7.88157025e-01 5.00000000e-01 5.00000000e-01] [2.11842975e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.48434051e-01 1.00000000e+00] [1.00000000e+00 7.51565949e-01 1.00000000e+00] [5.00000000e-01 7.48434051e-01 5.00000000e-01] [5.00000000e-01 2.51565949e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 7.05087508e-01 6.73011412e-01] [1.00000000e+00 2.94912492e-01 6.73011412e-01] [1.00000000e+00 7.05087508e-01 3.26988588e-01] [1.00000000e+00 2.94912492e-01 3.26988588e-01] [5.00000000e-01 2.05087508e-01 1.73011412e-01] [5.00000000e-01 7.94912492e-01 1.73011412e-01] [5.00000000e-01 2.05087508e-01 8.26988588e-01] [5.00000000e-01 7.94912492e-01 8.26988588e-01] [7.19276528e-01 6.58724638e-01 1.00000000e+00] [2.80723472e-01 3.41275362e-01 1.00000000e+00] [2.80723472e-01 6.58724638e-01 1.00000000e+00] [7.19276528e-01 3.41275362e-01 1.00000000e+00] [2.19276528e-01 1.58724638e-01 5.00000000e-01] [7.80723472e-01 8.41275362e-01 5.00000000e-01] [7.80723472e-01 1.58724638e-01 5.00000000e-01] [2.19276528e-01 8.41275362e-01 5.00000000e-01] [4.08753978e-01 1.05976424e-01 1.00000000e+00] [5.91246022e-01 8.94023576e-01 1.00000000e+00] [5.91246022e-01 1.05976424e-01 1.00000000e+00] [4.08753978e-01 8.94023576e-01 1.00000000e+00] [9.08753978e-01 6.05976424e-01 5.00000000e-01] [9.12460217e-02 3.94023576e-01 5.00000000e-01] [9.12460217e-02 6.05976424e-01 5.00000000e-01] [9.08753978e-01 3.94023576e-01 5.00000000e-01] [5.92219471e-01 6.79557196e-01 7.49152927e-01] [4.07780529e-01 3.20442804e-01 7.49152927e-01] [4.07780529e-01 6.79557196e-01 2.50847073e-01] [5.92219471e-01 3.20442804e-01 2.50847073e-01] [9.22194713e-02 1.79557196e-01 2.49152927e-01] [9.07780529e-01 8.20442804e-01 2.49152927e-01] [9.07780529e-01 1.79557196e-01 7.50847073e-01] [9.22194713e-02 8.20442804e-01 7.50847073e-01] [4.07780529e-01 3.20442804e-01 2.50847073e-01] [5.92219471e-01 6.79557196e-01 2.50847073e-01] [5.92219471e-01 3.20442804e-01 7.49152927e-01] [4.07780529e-01 6.79557196e-01 7.49152927e-01] [9.07780529e-01 8.20442804e-01 7.50847073e-01] [9.22194713e-02 1.79557196e-01 7.50847073e-01] [9.22194713e-02 8.20442804e-01 2.49152927e-01] [9.07780529e-01 1.79557196e-01 2.49152927e-01] [2.51447512e-01 1.16004056e-01 1.74404312e-01] [7.48552488e-01 8.83995944e-01 1.74404312e-01] [7.48552488e-01 1.16004056e-01 8.25595688e-01] [2.51447512e-01 8.83995944e-01 8.25595688e-01] [7.51447512e-01 6.16004056e-01 6.74404312e-01] [2.48552488e-01 3.83995944e-01 6.74404312e-01] [2.48552488e-01 6.16004056e-01 3.25595688e-01] [7.51447512e-01 3.83995944e-01 3.25595688e-01] [7.48552488e-01 8.83995944e-01 8.25595688e-01] [2.51447512e-01 1.16004056e-01 8.25595688e-01] [2.51447512e-01 8.83995944e-01 1.74404312e-01] [7.48552488e-01 1.16004056e-01 1.74404312e-01] [2.48552488e-01 3.83995944e-01 3.25595688e-01] [7.51447512e-01 6.16004056e-01 3.25595688e-01] [7.51447512e-01 3.83995944e-01 6.74404312e-01] [2.48552488e-01 6.16004056e-01 6.74404312e-01] [1.00000000e+00 6.55586122e-01 5.00000000e-01] [1.00000000e+00 3.44413878e-01 5.00000000e-01] [5.00000000e-01 1.55586122e-01 1.00000000e+00] [5.00000000e-01 8.44413878e-01 1.00000000e+00] [1.00000000e+00 2.25302647e-01 2.06070454e-01] [1.00000000e+00 7.74697353e-01 2.06070454e-01] [0.00000000e+00 2.25302647e-01 7.93929546e-01] [1.62833830e-32 7.74697353e-01 7.93929546e-01] [5.00000000e-01 7.25302647e-01 7.06070454e-01] [5.00000000e-01 2.74697353e-01 7.06070454e-01] [5.00000000e-01 7.25302647e-01 2.93929546e-01] [5.00000000e-01 2.74697353e-01 2.93929546e-01] [2.99910273e-01 8.37742023e-02 1.00000000e+00] [7.00089727e-01 9.16225798e-01 1.00000000e+00] [7.00089727e-01 8.37742023e-02 1.00000000e+00] [2.99910273e-01 9.16225798e-01 1.00000000e+00] [7.99910273e-01 5.83774202e-01 5.00000000e-01] [2.00089727e-01 4.16225798e-01 5.00000000e-01] [2.00089727e-01 5.83774202e-01 5.00000000e-01] [7.99910273e-01 4.16225798e-01 5.00000000e-01] [2.02672083e-01 1.75676002e-01 2.93071389e-01] [7.97327917e-01 8.24323998e-01 2.93071389e-01] [7.97327917e-01 1.75676002e-01 7.06928611e-01] [2.02672083e-01 8.24323998e-01 7.06928611e-01] [7.02672083e-01 6.75676002e-01 7.93071389e-01] [2.97327917e-01 3.24323998e-01 7.93071389e-01] [2.97327917e-01 6.75676002e-01 2.06928611e-01] [7.02672083e-01 3.24323998e-01 2.06928611e-01] [7.97327917e-01 8.24323998e-01 7.06928611e-01] [2.02672083e-01 1.75676002e-01 7.06928611e-01] [2.02672083e-01 8.24323998e-01 2.93071389e-01] [7.97327917e-01 1.75676002e-01 2.93071389e-01] [2.97327917e-01 3.24323998e-01 2.06928611e-01] [7.02672083e-01 6.75676002e-01 2.06928611e-01] [7.02672083e-01 3.24323998e-01 7.93071389e-01] [2.97327917e-01 6.75676002e-01 7.93071389e-01]] cellpar = Cell([[14.28222232787631, 1.5791152279146033e-30, 1.8649570220980584e-16], [-7.076217306708349e-31, 19.169311791968028, 1.1196138336891138e-16], [3.941893130339372e-31, -7.618514642941148e-19, 7.548599353164103]]) forces = [[-2.48979922e-10 -2.75284880e-41 -3.25096659e-27] [ 2.48979922e-10 2.75284880e-41 3.25096659e-27] [-2.48979922e-10 -2.75284880e-41 -3.25096659e-27] [ 2.48979922e-10 2.75284880e-41 3.25096659e-27] [-6.81506247e-41 1.84618493e-09 1.07829337e-26] [ 6.81506247e-41 -1.84618493e-09 -1.07829337e-26] [-6.81506247e-41 1.84618493e-09 1.07829337e-26] [ 6.81506247e-41 -1.84618493e-09 -1.07829337e-26] [-4.61483493e-26 6.19393870e-26 1.82931300e-26] [-1.15370873e-26 -6.19393870e-26 -3.04885500e-26] [-1.23875164e-56 3.09696935e-25 -1.82931300e-26] [-2.30741746e-26 6.19393870e-26 -1.82931300e-26] [-2.30741746e-26 -1.85818161e-25 1.82931300e-26] [-3.46112620e-26 -6.19393870e-26 5.48793900e-26] [ 3.46112620e-26 -1.85818161e-25 -2.13419850e-26] [ 2.30741746e-26 -6.19393870e-26 -1.82931300e-26] [-1.71708317e-40 -4.54474958e-09 -6.50082946e-09] [-5.07240818e-40 4.54474958e-09 -6.50082946e-09] [ 5.07240818e-40 -4.54474958e-09 6.50082946e-09] [ 1.71708317e-40 4.54474958e-09 6.50082946e-09] [-1.71708317e-40 -4.54474958e-09 -6.50082946e-09] [-5.07240818e-40 4.54474958e-09 -6.50082946e-09] [ 5.07240818e-40 -4.54474958e-09 6.50082946e-09] [ 1.71708317e-40 4.54474958e-09 6.50082946e-09] [ 6.37421891e-10 -2.83904307e-09 -8.25551507e-27] [-6.37421891e-10 2.83904307e-09 8.25551507e-27] [-6.37421891e-10 -2.83904307e-09 -2.49037749e-26] [ 6.37421891e-10 2.83904307e-09 2.48993088e-26] [ 6.37421891e-10 -2.83904307e-09 -8.26146987e-27] [-6.37421891e-10 2.83904307e-09 8.25551507e-27] [-6.37421891e-10 -2.83904307e-09 -2.49052636e-26] [ 6.37421891e-10 2.83904307e-09 2.49007975e-26] [-1.79704821e-09 3.91929303e-09 -5.74149664e-28] [ 1.79704821e-09 -3.91929303e-09 5.74690843e-28] [ 1.79704821e-09 3.91929303e-09 4.63576519e-26] [-1.79704821e-09 -3.91929303e-09 -4.63568145e-26] [-1.79704821e-09 3.91929303e-09 -5.74272147e-28] [ 1.79704821e-09 -3.91929303e-09 5.74225625e-28] [ 1.79704821e-09 3.91929303e-09 4.63572798e-26] [-1.79704821e-09 -3.91929303e-09 -4.63568145e-26] [-9.22551017e-10 -2.25448254e-09 9.38890320e-10] [ 9.22551017e-10 2.25448254e-09 9.38890320e-10] [ 9.22551017e-10 -2.25448254e-09 -9.38890320e-10] [-9.22551017e-10 2.25448254e-09 -9.38890320e-10] [-9.22551017e-10 -2.25448254e-09 9.38890320e-10] [ 9.22551017e-10 2.25448254e-09 9.38890320e-10] [ 9.22551017e-10 -2.25448254e-09 -9.38890320e-10] [-9.22551017e-10 2.25448254e-09 -9.38890320e-10] [ 9.22551017e-10 2.25448254e-09 -9.38890320e-10] [-9.22551017e-10 -2.25448254e-09 -9.38890320e-10] [-9.22551017e-10 2.25448254e-09 9.38890320e-10] [ 9.22551017e-10 -2.25448254e-09 9.38890320e-10] [ 9.22551017e-10 2.25448254e-09 -9.38890320e-10] [-9.22551017e-10 -2.25448254e-09 -9.38890320e-10] [-9.22551017e-10 2.25448254e-09 9.38890320e-10] [ 9.22551017e-10 -2.25448254e-09 9.38890320e-10] [ 2.09947647e-09 -4.29885780e-09 -3.92667513e-09] [-2.09947647e-09 4.29885780e-09 -3.92667513e-09] [-2.09947647e-09 -4.29885780e-09 3.92667513e-09] [ 2.09947647e-09 4.29885780e-09 3.92667513e-09] [ 2.09947647e-09 -4.29885780e-09 -3.92667513e-09] [-2.09947647e-09 4.29885780e-09 -3.92667513e-09] [-2.09947647e-09 -4.29885780e-09 3.92667513e-09] [ 2.09947647e-09 4.29885780e-09 3.92667513e-09] [-2.09947647e-09 4.29885780e-09 3.92667513e-09] [ 2.09947647e-09 -4.29885780e-09 3.92667513e-09] [ 2.09947647e-09 4.29885780e-09 -3.92667513e-09] [-2.09947647e-09 -4.29885780e-09 -3.92667513e-09] [-2.09947647e-09 4.29885780e-09 3.92667513e-09] [ 2.09947647e-09 -4.29885780e-09 3.92667513e-09] [ 2.09947647e-09 4.29885780e-09 -3.92667513e-09] [-2.09947647e-09 -4.29885780e-09 -3.92667513e-09] [ 3.52726974e-40 -9.55529353e-09 -5.58091962e-26] [-3.52726974e-40 9.55529353e-09 5.58091962e-26] [ 3.52726974e-40 -9.55529353e-09 -5.58091962e-26] [-3.52726974e-40 9.55529353e-09 5.58091031e-26] [-7.47944690e-41 -5.49400200e-10 -1.82065956e-09] [-1.15355917e-40 5.49400200e-10 -1.82065956e-09] [ 1.15355917e-40 -5.49400200e-10 1.82065956e-09] [ 7.47944690e-41 5.49400200e-10 1.82065956e-09] [-7.47944690e-41 -5.49400200e-10 -1.82065956e-09] [-1.15355917e-40 5.49400200e-10 -1.82065956e-09] [ 1.15355917e-40 -5.49400200e-10 1.82065956e-09] [ 7.47944690e-41 5.49400200e-10 1.82065956e-09] [ 4.64482594e-09 8.06012666e-09 1.07728069e-25] [-4.64482594e-09 -8.06012666e-09 -1.07728256e-25] [-4.64482594e-09 8.06012666e-09 -1.35751921e-26] [ 4.64482594e-09 -8.06012666e-09 1.35748199e-26] [ 4.64482594e-09 8.06012666e-09 1.07728069e-25] [-4.64482594e-09 -8.06012666e-09 -1.07728069e-25] [-4.64482594e-09 8.06012666e-09 -1.35751921e-26] [ 4.64482594e-09 -8.06012666e-09 1.35751921e-26] [ 9.82773107e-10 2.50755607e-09 -3.86946206e-09] [-9.82773107e-10 -2.50755607e-09 -3.86946206e-09] [-9.82773107e-10 2.50755607e-09 3.86946206e-09] [ 9.82773107e-10 -2.50755607e-09 3.86946206e-09] [ 9.82773107e-10 2.50755607e-09 -3.86946206e-09] [-9.82773107e-10 -2.50755607e-09 -3.86946206e-09] [-9.82773107e-10 2.50755607e-09 3.86946206e-09] [ 9.82773107e-10 -2.50755607e-09 3.86946206e-09] [-9.82773107e-10 -2.50755607e-09 3.86946206e-09] [ 9.82773107e-10 2.50755607e-09 3.86946206e-09] [ 9.82773107e-10 -2.50755607e-09 -3.86946206e-09] [-9.82773107e-10 2.50755607e-09 -3.86946206e-09] [-9.82773107e-10 -2.50755607e-09 3.86946206e-09] [ 9.82773107e-10 2.50755607e-09 3.86946206e-09] [ 9.82773107e-10 -2.50755607e-09 -3.86946206e-09] [-9.82773107e-10 2.50755607e-09 -3.86946206e-09]] stress = [ 5.87943954e-11 -2.07409903e-12 4.75693638e-12 8.37337036e-28 -3.00086304e-42 2.30827979e-42] energy per atom = -6.405516907155844 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0