element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_g3i6j_4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.8405', '0.72639261', '0.41057828', '78.437', '0.37265757', '0.5328172', '0.23191263', '0.34443548', '0.45729557', '0.7751963', '0.85427212', '0.43712543', '0.85701395', '0.33642078', '0.57549791', '0.81489625', '0.23453146', '0.32022452', '0.82043186', '0.5795566', '0.70982395', '0.86790756', '0.080947295', '0.30775191', '0.86123763', '0.25043833', '0.3202905', '0.31728785', '0.82179489', '0.51139157', '0.88646785', '0.2002996', '0.3520987', '0.88485661', '0.40507633', '0.7492024', '0.88674477', '0.87640084', '0.66119978', '0.79683108', '0.22773678'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.37265757 0. ] [0.4671828 0. 0.76808737] [0.65556452 0. 0.54270443] [0.2248037 0. 0.14572788] [0.56287457 0.85701395 0.66357922] [0.42450209 0.81489625 0.76546854] [0.67977548 0.82043186 0.4204434 ] [0.29017605 0.86790756 0.91905271] [0.69224809 0.86123763 0.74956167] [0.6797095 0.31728785 0.17820511] [0.48860843 0.88646785 0.7997004 ] [0.6479013 0.88485661 0.59492367] [0.2507976 0.88674477 0.12359916] [0.33880022 0.79683108 0.77226322]] spacegroup = 12 cell = [[18.8405, 0, 0], [0, 13.6856, 0], [1.550544596244, 0, 7.5785072214163]] ========================================= Step Time Energy fmax BFGS: 0 15:55:04 -640.394471 1.193758 BFGS: 1 15:55:05 -640.834074 0.683615 BFGS: 2 15:55:05 -641.125867 0.512565 BFGS: 3 15:55:05 -641.291232 0.466703 BFGS: 4 15:55:05 -641.412596 0.391796 BFGS: 5 15:55:06 -641.520196 0.417424 BFGS: 6 15:55:06 -641.657195 0.574495 BFGS: 7 15:55:06 -641.773769 0.582414 BFGS: 8 15:55:06 -641.880537 0.485251 BFGS: 9 15:55:07 -641.979939 0.381038 BFGS: 10 15:55:07 -642.069175 0.323578 BFGS: 11 15:55:07 -642.133081 0.295111 BFGS: 12 15:55:07 -642.176042 0.251813 BFGS: 13 15:55:07 -642.210929 0.243109 BFGS: 14 15:55:07 -642.241972 0.228161 BFGS: 15 15:55:07 -642.268804 0.210364 BFGS: 16 15:55:08 -642.293733 0.192574 BFGS: 17 15:55:08 -642.317386 0.178299 BFGS: 18 15:55:08 -642.340949 0.170425 BFGS: 19 15:55:09 -642.361817 0.168789 BFGS: 20 15:55:09 -642.378752 0.171493 BFGS: 21 15:55:10 -642.391863 0.171710 BFGS: 22 15:55:10 -642.403309 0.166577 BFGS: 23 15:55:10 -642.415397 0.155333 BFGS: 24 15:55:11 -642.430677 0.137554 BFGS: 25 15:55:11 -642.446239 0.126144 BFGS: 26 15:55:12 -642.461827 0.117492 BFGS: 27 15:55:13 -642.477060 0.164036 BFGS: 28 15:55:13 -642.491305 0.183013 BFGS: 29 15:55:14 -642.504612 0.167387 BFGS: 30 15:55:14 -642.517510 0.120450 BFGS: 31 15:55:14 -642.530857 0.111652 BFGS: 32 15:55:15 -642.544980 0.109179 BFGS: 33 15:55:15 -642.559730 0.108425 BFGS: 34 15:55:16 -642.574492 0.159023 BFGS: 35 15:55:16 -642.588443 0.175114 BFGS: 36 15:55:16 -642.600714 0.141642 BFGS: 37 15:55:17 -642.609084 0.095158 BFGS: 38 15:55:17 -642.615731 0.085608 BFGS: 39 15:55:17 -642.620688 0.073595 BFGS: 40 15:55:18 -642.624064 0.086013 BFGS: 41 15:55:18 -642.626678 0.064569 BFGS: 42 15:55:19 -642.628398 0.030011 BFGS: 43 15:55:19 -642.629396 0.035680 BFGS: 44 15:55:20 -642.630203 0.037479 BFGS: 45 15:55:21 -642.631044 0.030007 BFGS: 46 15:55:21 -642.631975 0.031145 BFGS: 47 15:55:22 -642.632815 0.025714 BFGS: 48 15:55:22 -642.633482 0.024630 BFGS: 49 15:55:23 -642.634034 0.026371 BFGS: 50 15:55:23 -642.634539 0.019897 BFGS: 51 15:55:24 -642.634948 0.019366 BFGS: 52 15:55:24 -642.635222 0.019529 BFGS: 53 15:55:24 -642.635423 0.019573 BFGS: 54 15:55:24 -642.635636 0.019186 BFGS: 55 15:55:25 -642.635870 0.018645 BFGS: 56 15:55:25 -642.636057 0.017986 BFGS: 57 15:55:25 -642.636173 0.017776 BFGS: 58 15:55:25 -642.636274 0.017861 BFGS: 59 15:55:26 -642.636424 0.018478 BFGS: 60 15:55:26 -642.636637 0.019807 BFGS: 61 15:55:26 -642.636857 0.021644 BFGS: 62 15:55:26 -642.637024 0.023102 BFGS: 63 15:55:26 -642.637170 0.024010 BFGS: 64 15:55:27 -642.637364 0.024642 BFGS: 65 15:55:27 -642.637648 0.024998 BFGS: 66 15:55:27 -642.638003 0.024864 BFGS: 67 15:55:27 -642.638380 0.024182 BFGS: 68 15:55:27 -642.638798 0.023006 BFGS: 69 15:55:27 -642.639322 0.024166 BFGS: 70 15:55:27 -642.639905 0.022777 BFGS: 71 15:55:27 -642.640379 0.017680 BFGS: 72 15:55:27 -642.640705 0.019238 BFGS: 73 15:55:28 -642.640978 0.018033 BFGS: 74 15:55:28 -642.641324 0.018463 BFGS: 75 15:55:28 -642.641713 0.018033 BFGS: 76 15:55:28 -642.642068 0.020686 BFGS: 77 15:55:28 -642.642382 0.023190 BFGS: 78 15:55:28 -642.642747 0.021516 BFGS: 79 15:55:28 -642.643208 0.024634 BFGS: 80 15:55:28 -642.643684 0.026026 BFGS: 81 15:55:28 -642.644092 0.025138 BFGS: 82 15:55:29 -642.644477 0.020785 BFGS: 83 15:55:29 -642.644920 0.020125 BFGS: 84 15:55:29 -642.645358 0.018404 BFGS: 85 15:55:29 -642.645644 0.015232 BFGS: 86 15:55:29 -642.645791 0.014428 BFGS: 87 15:55:30 -642.645912 0.012835 BFGS: 88 15:55:30 -642.646061 0.012852 BFGS: 89 15:55:30 -642.646192 0.012048 BFGS: 90 15:55:30 -642.646260 0.011011 BFGS: 91 15:55:30 -642.646290 0.010438 BFGS: 92 15:55:31 -642.646321 0.010126 BFGS: 93 15:55:31 -642.646370 0.010043 BFGS: 94 15:55:31 -642.646426 0.010361 BFGS: 95 15:55:31 -642.646473 0.010911 BFGS: 96 15:55:31 -642.646510 0.011334 BFGS: 97 15:55:32 -642.646551 0.011506 BFGS: 98 15:55:32 -642.646604 0.011254 BFGS: 99 15:55:32 -642.646654 0.010511 BFGS: 100 15:55:32 -642.646690 0.009663 BFGS: 101 15:55:32 -642.646721 0.008937 BFGS: 102 15:55:33 -642.646770 0.009580 BFGS: 103 15:55:33 -642.646857 0.011210 BFGS: 104 15:55:33 -642.646978 0.010378 BFGS: 105 15:55:33 -642.647089 0.008594 BFGS: 106 15:55:34 -642.647162 0.008486 BFGS: 107 15:55:34 -642.647217 0.007158 BFGS: 108 15:55:34 -642.647276 0.006593 BFGS: 109 15:55:34 -642.647326 0.006086 BFGS: 110 15:55:35 -642.647349 0.005689 BFGS: 111 15:55:35 -642.647355 0.005592 BFGS: 112 15:55:35 -642.647359 0.005590 BFGS: 113 15:55:36 -642.647367 0.005619 BFGS: 114 15:55:36 -642.647380 0.005667 BFGS: 115 15:55:37 -642.647397 0.005696 BFGS: 116 15:55:37 -642.647408 0.005665 BFGS: 117 15:55:37 -642.647412 0.005604 BFGS: 118 15:55:37 -642.647416 0.005532 BFGS: 119 15:55:37 -642.647425 0.005383 BFGS: 120 15:55:38 -642.647444 0.005069 BFGS: 121 15:55:38 -642.647484 0.007069 BFGS: 122 15:55:38 -642.647546 0.008318 BFGS: 123 15:55:38 -642.647611 0.007133 BFGS: 124 15:55:39 -642.647653 0.005924 BFGS: 125 15:55:39 -642.647678 0.005021 BFGS: 126 15:55:39 -642.647703 0.004724 BFGS: 127 15:55:39 -642.647729 0.003833 BFGS: 128 15:55:39 -642.647744 0.002130 BFGS: 129 15:55:39 -642.647747 0.000881 BFGS: 130 15:55:39 -642.647747 0.000855 BFGS: 131 15:55:40 -642.647747 0.000854 BFGS: 132 15:55:40 -642.647747 0.000854 BFGS: 133 15:55:40 -642.647747 0.000851 BFGS: 134 15:55:40 -642.647748 0.000841 BFGS: 135 15:55:40 -642.647748 0.001029 BFGS: 136 15:55:40 -642.647751 0.001665 BFGS: 137 15:55:41 -642.647755 0.002283 BFGS: 138 15:55:41 -642.647760 0.002285 BFGS: 139 15:55:41 -642.647764 0.001301 BFGS: 140 15:55:41 -642.647765 0.000315 BFGS: 141 15:55:41 -642.647766 0.000020 BFGS: 142 15:55:42 -642.647766 0.000003 BFGS: 143 15:55:42 -642.647766 0.000001 BFGS: 144 15:55:42 -642.647766 0.000000 BFGS: 145 15:55:42 -642.647766 0.000000 BFGS: 146 15:55:42 -642.647766 0.000000 Minimization converged after 146 steps. Maximum force component: 6.457040822166474e-09 eV/Angstrom Maximum stress component: 2.3803431847156954e-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', '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 3.54515077e-01 0.00000000e+00] [5.00000000e-01 8.54515077e-01 4.51559314e-18] [0.00000000e+00 6.45484923e-01 5.01331548e-35] [5.00000000e-01 1.45484923e-01 5.41871177e-18] [4.61050129e-01 0.00000000e+00 8.12670028e-01] [5.38949871e-01 3.91006967e-34 1.87329972e-01] [9.61050129e-01 5.00000000e-01 8.12670028e-01] [3.89498707e-02 5.00000000e-01 1.87329972e-01] [6.62006563e-01 2.65326156e-34 5.53728382e-01] [3.37993437e-01 1.39645345e-34 4.46271618e-01] [1.62006563e-01 5.00000000e-01 5.53728382e-01] [8.37993437e-01 5.00000000e-01 4.46271618e-01] [2.33179404e-01 5.23670044e-35 1.58683572e-01] [7.66820596e-01 0.00000000e+00 8.41316428e-01] [7.33179404e-01 5.00000000e-01 1.58683572e-01] [2.66820596e-01 5.00000000e-01 8.41316428e-01] [5.58839679e-01 8.69881604e-01 6.63050891e-01] [4.41160321e-01 8.69881604e-01 3.36949109e-01] [5.88396795e-02 3.69881604e-01 6.63050891e-01] [9.41160321e-01 3.69881604e-01 3.36949109e-01] [4.41160321e-01 1.30118396e-01 3.36949109e-01] [5.58839679e-01 1.30118396e-01 6.63050891e-01] [9.41160321e-01 6.30118396e-01 3.36949109e-01] [5.88396795e-02 6.30118396e-01 6.63050891e-01] [4.22951618e-01 8.14091439e-01 7.68103400e-01] [5.77048382e-01 8.14091439e-01 2.31896600e-01] [9.22951618e-01 3.14091439e-01 7.68103400e-01] [7.70483817e-02 3.14091439e-01 2.31896600e-01] [5.77048382e-01 1.85908561e-01 2.31896600e-01] [4.22951618e-01 1.85908561e-01 7.68103400e-01] [7.70483817e-02 6.85908561e-01 2.31896600e-01] [9.22951618e-01 6.85908561e-01 7.68103400e-01] [6.74372158e-01 8.23935830e-01 4.24353574e-01] [3.25627842e-01 8.23935830e-01 5.75646426e-01] [1.74372158e-01 3.23935830e-01 4.24353574e-01] [8.25627842e-01 3.23935830e-01 5.75646426e-01] [3.25627842e-01 1.76064170e-01 5.75646426e-01] [6.74372158e-01 1.76064170e-01 4.24353574e-01] [8.25627842e-01 6.76064170e-01 5.75646426e-01] [1.74372158e-01 6.76064170e-01 4.24353574e-01] [2.91416744e-01 8.69486993e-01 9.17944594e-01] [7.08583256e-01 8.69486993e-01 8.20554057e-02] [7.91416744e-01 3.69486993e-01 9.17944594e-01] [2.08583256e-01 3.69486993e-01 8.20554057e-02] [7.08583256e-01 1.30513007e-01 8.20554057e-02] [2.91416744e-01 1.30513007e-01 9.17944594e-01] [2.08583256e-01 6.30513007e-01 8.20554057e-02] [7.91416744e-01 6.30513007e-01 9.17944594e-01] [6.85370423e-01 8.56350175e-01 7.58785454e-01] [3.14629577e-01 8.56350175e-01 2.41214546e-01] [1.85370423e-01 3.56350175e-01 7.58785454e-01] [8.14629577e-01 3.56350175e-01 2.41214546e-01] [3.14629577e-01 1.43649825e-01 2.41214546e-01] [6.85370423e-01 1.43649825e-01 7.58785454e-01] [8.14629577e-01 6.43649825e-01 2.41214546e-01] [1.85370423e-01 6.43649825e-01 7.58785454e-01] [6.87488090e-01 3.13734769e-01 1.81649785e-01] [3.12511910e-01 3.13734769e-01 8.18350215e-01] [1.87488090e-01 8.13734769e-01 1.81649785e-01] [8.12511910e-01 8.13734769e-01 8.18350215e-01] [3.12511910e-01 6.86265231e-01 8.18350215e-01] [6.87488090e-01 6.86265231e-01 1.81649785e-01] [8.12511910e-01 1.86265231e-01 8.18350215e-01] [1.87488090e-01 1.86265231e-01 1.81649785e-01] [4.85292450e-01 8.85856530e-01 8.10255270e-01] [5.14707550e-01 8.85856530e-01 1.89744730e-01] [9.85292450e-01 3.85856530e-01 8.10255270e-01] [1.47075503e-02 3.85856530e-01 1.89744730e-01] [5.14707550e-01 1.14143470e-01 1.89744730e-01] [4.85292450e-01 1.14143470e-01 8.10255270e-01] [1.47075503e-02 6.14143470e-01 1.89744730e-01] [9.85292450e-01 6.14143470e-01 8.10255270e-01] [6.45178858e-01 8.86168195e-01 6.02420165e-01] [3.54821142e-01 8.86168195e-01 3.97579835e-01] [1.45178858e-01 3.86168195e-01 6.02420165e-01] [8.54821142e-01 3.86168195e-01 3.97579835e-01] [3.54821142e-01 1.13831805e-01 3.97579835e-01] [6.45178858e-01 1.13831805e-01 6.02420165e-01] [8.54821142e-01 6.13831805e-01 3.97579835e-01] [1.45178858e-01 6.13831805e-01 6.02420165e-01] [2.56296859e-01 8.86054554e-01 1.24894361e-01] [7.43703141e-01 8.86054554e-01 8.75105639e-01] [7.56296859e-01 3.86054554e-01 1.24894361e-01] [2.43703141e-01 3.86054554e-01 8.75105639e-01] [7.43703141e-01 1.13945446e-01 8.75105639e-01] [2.56296859e-01 1.13945446e-01 1.24894361e-01] [2.43703141e-01 6.13945446e-01 8.75105639e-01] [7.56296859e-01 6.13945446e-01 1.24894361e-01] [3.38168479e-01 7.97973561e-01 7.70015745e-01] [6.61831521e-01 7.97973561e-01 2.29984255e-01] [8.38168479e-01 2.97973561e-01 7.70015745e-01] [1.61831521e-01 2.97973561e-01 2.29984255e-01] [6.61831521e-01 2.02026439e-01 2.29984255e-01] [3.38168479e-01 2.02026439e-01 7.70015745e-01] [1.61831521e-01 7.02026439e-01 2.29984255e-01] [8.38168479e-01 7.02026439e-01 7.70015745e-01]] cellpar = Cell([[19.168868635211833, 3.0245644334939868e-18, 0.1240474140206039], [2.2142947188458684e-18, 13.79157996169887, 4.3677128147682265e-18], [1.6274011774734756, 2.658437232412012e-18, 7.693789917791865]]) forces = [[ 1.38462897e-28 8.62406480e-10 2.73119095e-28] [ 1.38462897e-28 8.62406480e-10 2.73119095e-28] [-1.38462897e-28 -8.62406480e-10 -2.73119095e-28] [-1.38462897e-28 -8.62406480e-10 -2.73119095e-28] [-2.71431707e-09 -3.24078204e-28 3.15789171e-10] [ 2.71431707e-09 3.24078204e-28 -3.15789171e-10] [-2.71431707e-09 -3.24078204e-28 3.15789171e-10] [ 2.71431707e-09 3.24078204e-28 -3.15789171e-10] [-2.01239559e-09 -3.10225362e-28 1.03340132e-11] [ 2.01239559e-09 3.10225362e-28 -1.03340132e-11] [-2.01239559e-09 -3.10225362e-28 1.03340132e-11] [ 2.01239559e-09 3.10225362e-28 -1.03340132e-11] [ 2.38805246e-10 4.07940509e-28 1.18606392e-09] [-2.38805246e-10 -4.07940509e-28 -1.18606392e-09] [ 2.38805246e-10 4.07940509e-28 1.18606392e-09] [-2.38805246e-10 -4.07940509e-28 -1.18606392e-09] [-6.45704082e-09 4.19079993e-10 4.12404296e-09] [ 6.45704082e-09 4.19079993e-10 -4.12404296e-09] [-6.45704082e-09 4.19079993e-10 4.12404296e-09] [ 6.45704082e-09 4.19079993e-10 -4.12404296e-09] [ 6.45704082e-09 -4.19079993e-10 -4.12404296e-09] [-6.45704082e-09 -4.19079993e-10 4.12404296e-09] [ 6.45704082e-09 -4.19079993e-10 -4.12404296e-09] [-6.45704082e-09 -4.19079993e-10 4.12404296e-09] [-1.70740424e-09 -1.03535149e-09 -1.47525187e-10] [ 1.70740424e-09 -1.03535149e-09 1.47525187e-10] [-1.70740424e-09 -1.03535149e-09 -1.47525187e-10] [ 1.70740424e-09 -1.03535149e-09 1.47525187e-10] [ 1.70740424e-09 1.03535149e-09 1.47525187e-10] [-1.70740424e-09 1.03535149e-09 -1.47525187e-10] [ 1.70740424e-09 1.03535149e-09 1.47525187e-10] [-1.70740424e-09 1.03535149e-09 -1.47525187e-10] [-6.34862754e-10 3.42008654e-09 2.44746045e-09] [ 6.34862754e-10 3.42008654e-09 -2.44746045e-09] [-6.34862754e-10 3.42008654e-09 2.44746045e-09] [ 6.34862754e-10 3.42008654e-09 -2.44746045e-09] [ 6.34862754e-10 -3.42008654e-09 -2.44746045e-09] [-6.34862754e-10 -3.42008654e-09 2.44746045e-09] [ 6.34862754e-10 -3.42008654e-09 -2.44746045e-09] [-6.34862754e-10 -3.42008654e-09 2.44746045e-09] [ 3.19310932e-10 -9.79414418e-10 -2.24409143e-09] [-3.19310932e-10 -9.79414418e-10 2.24409143e-09] [ 3.19310932e-10 -9.79414418e-10 -2.24409143e-09] [-3.19310932e-10 -9.79414418e-10 2.24409143e-09] [-3.19310932e-10 9.79414418e-10 2.24409143e-09] [ 3.19310932e-10 9.79414418e-10 -2.24409143e-09] [-3.19310932e-10 9.79414418e-10 2.24409143e-09] [ 3.19310932e-10 9.79414418e-10 -2.24409143e-09] [-9.16673152e-11 -2.22990173e-10 5.91784090e-10] [ 9.16673152e-11 -2.22990173e-10 -5.91784090e-10] [-9.16673152e-11 -2.22990173e-10 5.91784090e-10] [ 9.16673152e-11 -2.22990173e-10 -5.91784090e-10] [ 9.16673152e-11 2.22990173e-10 -5.91784090e-10] [-9.16673152e-11 2.22990173e-10 5.91784090e-10] [ 9.16673152e-11 2.22990173e-10 -5.91784090e-10] [-9.16673152e-11 2.22990173e-10 5.91784090e-10] [-1.45364898e-09 -7.54994123e-10 -2.20426048e-10] [ 1.45364898e-09 -7.54994123e-10 2.20426048e-10] [-1.45364898e-09 -7.54994123e-10 -2.20426048e-10] [ 1.45364898e-09 -7.54994123e-10 2.20426048e-10] [ 1.45364898e-09 7.54994123e-10 2.20426048e-10] [-1.45364898e-09 7.54994123e-10 -2.20426048e-10] [ 1.45364898e-09 7.54994123e-10 2.20426048e-10] [-1.45364898e-09 7.54994123e-10 -2.20426048e-10] [ 4.88566725e-09 -2.25058324e-09 -2.91744050e-09] [-4.88566725e-09 -2.25058324e-09 2.91744050e-09] [ 4.88566725e-09 -2.25058324e-09 -2.91744050e-09] [-4.88566725e-09 -2.25058324e-09 2.91744050e-09] [-4.88566725e-09 2.25058324e-09 2.91744050e-09] [ 4.88566725e-09 2.25058324e-09 -2.91744050e-09] [-4.88566725e-09 2.25058324e-09 2.91744050e-09] [ 4.88566725e-09 2.25058324e-09 -2.91744050e-09] [ 5.93252060e-09 -3.33661501e-11 -3.11455587e-09] [-5.93252060e-09 -3.33661501e-11 3.11455587e-09] [ 5.93252060e-09 -3.33661501e-11 -3.11455587e-09] [-5.93252060e-09 -3.33661501e-11 3.11455587e-09] [-5.93252060e-09 3.33661501e-11 3.11455587e-09] [ 5.93252060e-09 3.33661501e-11 -3.11455587e-09] [-5.93252060e-09 3.33661501e-11 3.11455587e-09] [ 5.93252060e-09 3.33661501e-11 -3.11455587e-09] [ 7.79170884e-10 -1.38616259e-10 9.96513219e-11] [-7.79170884e-10 -1.38616259e-10 -9.96513219e-11] [ 7.79170884e-10 -1.38616259e-10 9.96513219e-11] [-7.79170884e-10 -1.38616259e-10 -9.96513219e-11] [-7.79170884e-10 1.38616259e-10 -9.96513219e-11] [ 7.79170884e-10 1.38616259e-10 9.96513219e-11] [-7.79170884e-10 1.38616259e-10 -9.96513219e-11] [ 7.79170884e-10 1.38616259e-10 9.96513219e-11] [ 2.13824319e-10 -8.51649484e-10 2.29736361e-09] [-2.13824319e-10 -8.51649484e-10 -2.29736361e-09] [ 2.13824319e-10 -8.51649484e-10 2.29736361e-09] [-2.13824319e-10 -8.51649484e-10 -2.29736361e-09] [-2.13824319e-10 8.51649484e-10 -2.29736361e-09] [ 2.13824319e-10 8.51649484e-10 2.29736361e-09] [-2.13824319e-10 8.51649484e-10 -2.29736361e-09] [ 2.13824319e-10 8.51649484e-10 2.29736361e-09]] stress = [-2.38034318e-11 8.50294283e-12 1.15308990e-11 1.42195718e-27 -5.04142258e-12 -6.16846086e-28] energy per atom = -6.694247557884119 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0