element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 14:40:19 -601.736170 9.514286 BFGS: 1 14:40:19 -619.968054 9.926864 BFGS: 2 14:40:19 -630.934785 4.627054 BFGS: 3 14:40:19 -635.423460 4.676929 BFGS: 4 14:40:19 -639.261498 4.521756 BFGS: 5 14:40:20 -641.993599 4.510978 BFGS: 6 14:40:20 -644.792481 4.419719 BFGS: 7 14:40:20 -647.298803 4.353069 BFGS: 8 14:40:20 -649.738028 4.278580 BFGS: 9 14:40:20 -652.086089 4.195749 BFGS: 10 14:40:20 -654.319152 4.097096 BFGS: 11 14:40:20 -656.427010 3.976520 BFGS: 12 14:40:21 -658.378192 3.847944 BFGS: 13 14:40:21 -660.178755 3.745057 BFGS: 14 14:40:21 -661.906325 3.665118 BFGS: 15 14:40:21 -663.588283 3.595345 BFGS: 16 14:40:22 -665.218164 3.513520 BFGS: 17 14:40:22 -666.569843 3.415288 BFGS: 18 14:40:22 -667.693597 3.302467 BFGS: 19 14:40:23 -668.655625 3.182909 BFGS: 20 14:40:23 -669.477199 3.063732 BFGS: 21 14:40:23 -670.155549 2.958846 BFGS: 22 14:40:23 -670.685700 2.873681 BFGS: 23 14:40:24 -671.073516 2.806454 BFGS: 24 14:40:24 -671.347252 2.752186 BFGS: 25 14:40:24 -671.548730 2.705664 BFGS: 26 14:40:25 -671.714002 2.662700 BFGS: 27 14:40:25 -671.864310 2.620853 BFGS: 28 14:40:25 -672.009117 2.579243 BFGS: 29 14:40:26 -672.152222 2.537643 BFGS: 30 14:40:26 -672.295128 2.496010 BFGS: 31 14:40:26 -672.438410 2.454336 BFGS: 32 14:40:26 -672.582250 2.412610 BFGS: 33 14:40:26 -672.726647 2.370821 BFGS: 34 14:40:27 -672.871514 2.328949 BFGS: 35 14:40:27 -673.016723 2.286974 BFGS: 36 14:40:27 -673.162121 2.244877 BFGS: 37 14:40:27 -673.307542 2.202634 BFGS: 38 14:40:28 -673.452818 2.160227 BFGS: 39 14:40:28 -673.597779 2.117634 BFGS: 40 14:40:28 -673.742253 2.074838 BFGS: 41 14:40:28 -673.886075 2.031822 BFGS: 42 14:40:28 -674.029082 1.988570 BFGS: 43 14:40:28 -674.171114 1.945068 BFGS: 44 14:40:28 -674.312019 1.901303 BFGS: 45 14:40:28 -674.451650 1.857265 BFGS: 46 14:40:29 -674.589864 1.812944 BFGS: 47 14:40:29 -674.726525 1.768335 BFGS: 48 14:40:29 -674.861502 1.723431 BFGS: 49 14:40:29 -674.994670 1.678228 BFGS: 50 14:40:29 -675.125907 1.632726 BFGS: 51 14:40:30 -675.255098 1.586924 BFGS: 52 14:40:30 -675.382133 1.540825 BFGS: 53 14:40:30 -675.506904 1.494432 BFGS: 54 14:40:30 -675.629311 1.447754 BFGS: 55 14:40:30 -675.749256 1.400798 BFGS: 56 14:40:31 -675.866647 1.353576 BFGS: 57 14:40:31 -675.981394 1.306102 BFGS: 58 14:40:31 -676.093416 1.258394 BFGS: 59 14:40:31 -676.202634 1.210475 BFGS: 60 14:40:31 -676.308977 1.162370 BFGS: 61 14:40:31 -676.412381 1.114112 BFGS: 62 14:40:31 -676.512793 1.065742 BFGS: 63 14:40:31 -676.610171 1.017316 BFGS: 64 14:40:31 -676.704499 0.968911 BFGS: 65 14:40:32 -676.795820 0.920655 BFGS: 66 14:40:32 -676.884296 0.872946 BFGS: 67 14:40:32 -676.969578 0.825386 BFGS: 68 14:40:32 -677.051365 0.777545 BFGS: 69 14:40:32 -677.129567 0.729410 BFGS: 70 14:40:32 -677.204146 0.681022 BFGS: 71 14:40:33 -677.275079 0.632428 BFGS: 72 14:40:33 -677.342353 0.583672 BFGS: 73 14:40:33 -677.405960 0.534799 BFGS: 74 14:40:34 -677.465902 0.492629 BFGS: 75 14:40:34 -677.522193 0.501944 BFGS: 76 14:40:34 -677.574861 0.511094 BFGS: 77 14:40:34 -677.623954 0.520060 BFGS: 78 14:40:35 -677.669543 0.528821 BFGS: 79 14:40:35 -677.711731 0.537349 BFGS: 80 14:40:35 -677.750658 0.545610 BFGS: 81 14:40:35 -677.786516 0.553565 BFGS: 82 14:40:36 -677.819560 0.561162 BFGS: 83 14:40:36 -677.850128 0.568337 BFGS: 84 14:40:36 -677.878663 0.575009 BFGS: 85 14:40:36 -677.905743 0.581076 BFGS: 86 14:40:36 -677.932103 0.586410 BFGS: 87 14:40:36 -677.958659 0.590851 BFGS: 88 14:40:37 -677.986497 0.594206 BFGS: 89 14:40:37 -678.013738 0.596035 BFGS: 90 14:40:37 -678.041222 0.596474 BFGS: 91 14:40:37 -678.069549 0.595706 BFGS: 92 14:40:37 -678.098996 0.593908 BFGS: 93 14:40:37 -678.129640 0.591235 BFGS: 94 14:40:37 -678.161449 0.587819 BFGS: 95 14:40:37 -678.194341 0.583769 BFGS: 96 14:40:38 -678.228207 0.579174 BFGS: 97 14:40:38 -678.262933 0.574105 BFGS: 98 14:40:38 -678.298405 0.568622 BFGS: 99 14:40:38 -678.334515 0.562774 BFGS: 100 14:40:38 -678.371162 0.556602 BFGS: 101 14:40:38 -678.408255 0.550138 BFGS: 102 14:40:38 -678.445708 0.543412 BFGS: 103 14:40:38 -678.483446 0.536447 BFGS: 104 14:40:38 -678.521398 0.529264 BFGS: 105 14:40:38 -678.559502 0.521879 BFGS: 106 14:40:38 -678.597703 0.514309 BFGS: 107 14:40:38 -678.635950 0.506565 BFGS: 108 14:40:39 -678.674198 0.498658 BFGS: 109 14:40:39 -678.712407 0.490598 BFGS: 110 14:40:40 -678.750541 0.482393 BFGS: 111 14:40:40 -678.788567 0.474051 BFGS: 112 14:40:40 -678.826458 0.465576 BFGS: 113 14:40:41 -678.864189 0.456975 BFGS: 114 14:40:41 -678.901735 0.448253 BFGS: 115 14:40:41 -678.939077 0.439412 BFGS: 116 14:40:41 -678.976196 0.430458 BFGS: 117 14:40:42 -679.013077 0.421393 BFGS: 118 14:40:42 -679.049703 0.412220 BFGS: 119 14:40:42 -679.086061 0.402942 BFGS: 120 14:40:42 -679.122139 0.393560 BFGS: 121 14:40:42 -679.157924 0.384076 BFGS: 122 14:40:42 -679.193405 0.374493 BFGS: 123 14:40:43 -679.228570 0.364812 BFGS: 124 14:40:43 -679.263409 0.355035 BFGS: 125 14:40:43 -679.297908 0.345162 BFGS: 126 14:40:43 -679.332057 0.335196 BFGS: 127 14:40:43 -679.365842 0.325137 BFGS: 128 14:40:44 -679.399249 0.314987 BFGS: 129 14:40:44 -679.432261 0.304748 BFGS: 130 14:40:44 -679.464861 0.294419 BFGS: 131 14:40:44 -679.497030 0.284003 BFGS: 132 14:40:44 -679.528743 0.273501 BFGS: 133 14:40:45 -679.559975 0.262915 BFGS: 134 14:40:45 -679.590698 0.253758 BFGS: 135 14:40:45 -679.620876 0.248514 BFGS: 136 14:40:46 -679.650473 0.242994 BFGS: 137 14:40:46 -679.679447 0.237172 BFGS: 138 14:40:46 -679.707748 0.231020 BFGS: 139 14:40:46 -679.735324 0.224510 BFGS: 140 14:40:47 -679.762115 0.217612 BFGS: 141 14:40:47 -679.788057 0.210296 BFGS: 142 14:40:48 -679.813077 0.202530 BFGS: 143 14:40:48 -679.837099 0.194283 BFGS: 144 14:40:48 -679.860038 0.185525 BFGS: 145 14:40:48 -679.881805 0.176226 BFGS: 146 14:40:49 -679.902307 0.166358 BFGS: 147 14:40:49 -679.921444 0.155894 BFGS: 148 14:40:49 -679.939114 0.144810 BFGS: 149 14:40:49 -679.955211 0.133085 BFGS: 150 14:40:50 -679.969629 0.120700 BFGS: 151 14:40:50 -679.982260 0.107638 BFGS: 152 14:40:50 -679.992995 0.093883 BFGS: 153 14:40:51 -680.001725 0.079420 BFGS: 154 14:40:51 -680.008341 0.064228 BFGS: 155 14:40:52 -680.012729 0.063856 BFGS: 156 14:40:52 -680.014757 0.076384 BFGS: 157 14:40:52 -680.014919 0.079390 BFGS: 158 14:40:53 -680.014984 0.079464 BFGS: 159 14:40:53 -680.015168 0.077495 BFGS: 160 14:40:53 -680.015236 0.075317 BFGS: 161 14:40:54 -680.015270 0.073749 BFGS: 162 14:40:54 -680.015286 0.073166 BFGS: 163 14:40:55 -680.015301 0.072915 BFGS: 164 14:40:55 -680.015311 0.073180 BFGS: 165 14:40:55 -680.015321 0.073904 BFGS: 166 14:40:55 -680.015326 0.074466 BFGS: 167 14:40:55 -680.015328 0.074850 BFGS: 168 14:40:56 -680.015330 0.075028 BFGS: 169 14:40:56 -680.015331 0.075121 BFGS: 170 14:40:56 -680.015331 0.075149 BFGS: 171 14:40:57 -680.015332 0.075149 BFGS: 172 14:40:57 -680.015333 0.075140 BFGS: 173 14:40:57 -680.015333 0.075138 BFGS: 174 14:40:57 -680.015334 0.075146 BFGS: 175 14:40:58 -680.015334 0.075155 BFGS: 176 14:40:58 -680.015334 0.075160 BFGS: 177 14:40:58 -680.015334 0.075164 BFGS: 178 14:40:59 -680.015334 0.075164 BFGS: 179 14:40:59 -680.015334 0.075159 BFGS: 180 14:40:59 -680.015334 0.075155 BFGS: 181 14:40:59 -680.015334 0.075142 BFGS: 182 14:40:59 -680.015334 0.075125 BFGS: 183 14:41:00 -680.015334 0.075096 BFGS: 184 14:41:00 -680.015334 0.075053 BFGS: 185 14:41:00 -680.015335 0.074984 BFGS: 186 14:41:01 -680.015336 0.074876 BFGS: 187 14:41:01 -680.015341 0.074705 BFGS: 188 14:41:01 -680.015351 0.074427 BFGS: 189 14:41:02 -680.015380 0.073967 BFGS: 190 14:41:03 -680.015454 0.073187 BFGS: 191 14:41:03 -680.015647 0.071817 BFGS: 192 14:41:03 -680.016148 0.069321 BFGS: 193 14:41:04 -680.017427 0.064611 BFGS: 194 14:41:04 -680.019813 0.079342 BFGS: 195 14:41:04 -680.022484 0.096325 BFGS: 196 14:41:05 -680.025425 0.106259 BFGS: 197 14:41:05 -680.028550 0.111417 BFGS: 198 14:41:05 -680.031780 0.113059 BFGS: 199 14:41:06 -680.035039 0.111988 BFGS: 200 14:41:06 -680.038261 0.108783 BFGS: 201 14:41:06 -680.041386 0.103892 BFGS: 202 14:41:07 -680.044363 0.097668 BFGS: 203 14:41:07 -680.047150 0.090394 BFGS: 204 14:41:08 -680.049712 0.082290 BFGS: 205 14:41:08 -680.052024 0.073528 BFGS: 206 14:41:08 -680.054065 0.064240 BFGS: 207 14:41:09 -680.055818 0.054524 BFGS: 208 14:41:09 -680.057273 0.044452 BFGS: 209 14:41:10 -680.058420 0.034075 BFGS: 210 14:41:10 -680.059252 0.023418 BFGS: 211 14:41:11 -680.059763 0.012479 BFGS: 212 14:41:12 -680.059948 0.001168 BFGS: 213 14:41:12 -680.059948 0.000345 BFGS: 214 14:41:13 -680.059948 0.000198 BFGS: 215 14:41:13 -680.059948 0.000011 BFGS: 216 14:41:13 -680.059948 0.000004 BFGS: 217 14:41:14 -680.059948 0.000000 BFGS: 218 14:41:14 -680.059948 0.000000 BFGS: 219 14:41:14 -680.059948 0.000000 BFGS: 220 14:41:14 -680.059948 0.000000 Minimization converged after 220 steps. Maximum force component: 7.854532471490265e-09 eV/Angstrom Maximum stress component: 1.463465938175872e-10 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 = [[5.00000000e-01 0.00000000e+00 4.85382774e-32] [1.83296976e-16 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.37472732e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.71238830e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 2.71238830e-01 2.50000000e-01] [7.28761170e-01 7.28761170e-01 2.50000000e-01] [9.37905497e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.04572163e-01 5.83333333e-01] [3.95427837e-01 6.20945033e-02 5.83333333e-01] [6.04572163e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.37905497e-01 9.16666667e-01] [6.20945033e-02 3.95427837e-01 9.16666667e-01] [7.28761170e-01 1.00000000e+00 7.50000000e-01] [4.58242441e-17 7.28761170e-01 7.50000000e-01] [2.71238830e-01 2.71238830e-01 7.50000000e-01] [3.95427837e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.20945033e-02 8.33333333e-02] [9.37905497e-01 6.04572163e-01 8.33333333e-02] [6.20945033e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.95427837e-01 4.16666667e-01] [6.04572163e-01 9.37905497e-01 4.16666667e-01] [5.65558876e-01 0.00000000e+00 2.50000000e-01] [7.33187905e-16 5.65558876e-01 2.50000000e-01] [4.34441124e-01 4.34441124e-01 2.50000000e-01] [2.32225543e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.98892209e-01 5.83333333e-01] [1.01107791e-01 7.67774457e-01 5.83333333e-01] [8.98892209e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.32225543e-01 9.16666667e-01] [7.67774457e-01 1.01107791e-01 9.16666667e-01] [4.34441124e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 4.34441124e-01 7.50000000e-01] [5.65558876e-01 5.65558876e-01 7.50000000e-01] [1.01107791e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.67774457e-01 8.33333333e-02] [2.32225543e-01 8.98892209e-01 8.33333333e-02] [7.67774457e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.01107791e-01 4.16666667e-01] [8.98892209e-01 2.32225543e-01 4.16666667e-01] [7.42807663e-01 0.00000000e+00 2.50000000e-01] [2.74945464e-16 7.42807663e-01 2.50000000e-01] [2.57192337e-01 2.57192337e-01 2.50000000e-01] [4.09474330e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 7.61409966e-02 5.83333333e-01] [9.23859003e-01 5.90525670e-01 5.83333333e-01] [7.61409966e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.09474330e-01 9.16666667e-01] [5.90525670e-01 9.23859003e-01 9.16666667e-01] [2.57192337e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.57192337e-01 7.50000000e-01] [7.42807663e-01 7.42807663e-01 7.50000000e-01] [9.23859003e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.90525670e-01 8.33333333e-02] [4.09474330e-01 7.61409966e-02 8.33333333e-02] [5.90525670e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.23859003e-01 4.16666667e-01] [7.61409966e-02 4.09474330e-01 4.16666667e-01] [2.44122010e-01 3.21764831e-01 3.71263178e-01] [6.78235169e-01 9.22357180e-01 3.71263178e-01] [7.76428204e-02 7.55877990e-01 3.71263178e-01] [3.21764831e-01 2.44122010e-01 1.28736822e-01] [9.22357180e-01 6.78235169e-01 1.28736822e-01] [7.55877990e-01 7.76428204e-02 1.28736822e-01] [9.10788677e-01 6.55098164e-01 7.04596511e-01] [3.44901836e-01 2.55690513e-01 7.04596511e-01] [7.44309487e-01 8.92113231e-02 7.04596511e-01] [9.88431497e-01 5.77455344e-01 4.62070156e-01] [5.89023846e-01 1.15685026e-02 4.62070156e-01] [4.22544656e-01 4.10976154e-01 4.62070156e-01] [5.77455344e-01 9.88431497e-01 3.79298444e-02] [1.15685026e-02 5.89023846e-01 3.79298444e-02] [4.10976154e-01 4.22544656e-01 3.79298444e-02] [6.55098164e-01 9.10788677e-01 7.95403489e-01] [2.55690513e-01 3.44901836e-01 7.95403489e-01] [8.92113231e-02 7.44309487e-01 7.95403489e-01] [7.55877990e-01 6.78235169e-01 6.28736822e-01] [3.21764831e-01 7.76428204e-02 6.28736822e-01] [9.22357180e-01 2.44122010e-01 6.28736822e-01] [6.78235169e-01 7.55877990e-01 8.71263178e-01] [7.76428204e-02 3.21764831e-01 8.71263178e-01] [2.44122010e-01 9.22357180e-01 8.71263178e-01] [4.22544656e-01 1.15685026e-02 9.62070156e-01] [9.88431497e-01 4.10976154e-01 9.62070156e-01] [5.89023846e-01 5.77455344e-01 9.62070156e-01] [3.44901836e-01 8.92113231e-02 2.04596511e-01] [7.44309487e-01 6.55098164e-01 2.04596511e-01] [9.10788677e-01 2.55690513e-01 2.04596511e-01] [8.92113231e-02 3.44901836e-01 2.95403489e-01] [6.55098164e-01 7.44309487e-01 2.95403489e-01] [2.55690513e-01 9.10788677e-01 2.95403489e-01] [1.15685026e-02 4.22544656e-01 5.37929844e-01] [4.10976154e-01 9.88431497e-01 5.37929844e-01] [5.77455344e-01 5.89023846e-01 5.37929844e-01]] cellpar = Cell([[19.38228197449676, 1.0994156327826275e-16, -2.586559494450793e-16], [-9.691140987248382, 16.78554857322741, -3.168752832954966e-16], [1.7509268209770054e-15, 3.037978439065607e-15, 7.618287448323969]]) forces = [[-9.55620281e-31 1.83909209e-31 1.16856622e-30] [ 7.43260219e-31 -1.47127367e-30 -2.50407047e-31] [-3.18540094e-31 -2.20691051e-30 7.51221142e-31] [-6.37080188e-31 1.47127367e-30 -3.33876063e-31] [-4.24720125e-31 -6.89797506e-47 -1.66938031e-31] [ 3.18540094e-30 -2.57472892e-30 4.17345079e-31] [ 1.06180031e-31 -1.83909209e-31 -1.00162819e-30] [ 2.22978066e-30 -2.94254734e-30 1.16856622e-30] [ 1.69888050e-30 -2.56645980e-46 -6.67752126e-31] [-3.06941715e-46 -5.32564983e-46 -1.33550425e-30] [-5.09664150e-30 3.70514203e-46 1.00162819e-30] [ 2.12360063e-30 -7.35636836e-31 -8.34690157e-31] [ 3.06941715e-46 5.32564983e-46 1.33550425e-30] [ 1.69888050e-30 -2.94254734e-30 5.55490051e-47] [-1.69888050e-30 -2.94254734e-30 6.67752126e-31] [-1.53470857e-46 -2.66282491e-46 -6.67752126e-31] [-3.39776100e-30 -1.92730225e-47 4.53430148e-47] [ 1.69888050e-30 -2.94254734e-30 6.67752126e-31] [-5.26288686e-09 -2.98525225e-26 7.02337290e-26] [ 2.63144343e-09 -4.55779372e-09 8.60412376e-26] [ 2.63144343e-09 4.55779372e-09 -1.56274800e-25] [-5.26288686e-09 -2.98701778e-26 7.02317257e-26] [ 2.63144343e-09 -4.55779372e-09 8.60402360e-26] [ 2.63144343e-09 4.55779372e-09 -1.56275801e-25] [-5.26288686e-09 -2.98525225e-26 7.02340629e-26] [ 2.63144343e-09 -4.55779372e-09 8.60410707e-26] [ 2.63144343e-09 4.55779372e-09 -1.56274466e-25] [ 5.26288686e-09 2.98473730e-26 -7.02329778e-26] [-2.63144343e-09 4.55779372e-09 -8.60419053e-26] [-2.63144343e-09 -4.55779372e-09 1.56273631e-25] [ 5.26288686e-09 2.98584076e-26 -7.02335621e-26] [-2.63144343e-09 4.55779372e-09 -8.60390674e-26] [-2.63144343e-09 -4.55779372e-09 1.56273130e-25] [ 5.26288686e-09 2.98451661e-26 -7.02330612e-26] [-2.63144343e-09 4.55779372e-09 -8.60419053e-26] [-2.63144343e-09 -4.55779372e-09 1.56273464e-25] [ 3.38737084e-09 1.92146384e-26 -4.51990164e-26] [-1.69368542e-09 2.93354920e-09 -5.53744651e-26] [-1.69368542e-09 -2.93354920e-09 1.00582830e-25] [ 3.38737084e-09 1.92129832e-26 -4.51743096e-26] [-1.69368542e-09 2.93354920e-09 -5.53701247e-26] [-1.69368542e-09 -2.93354920e-09 1.00570811e-25] [ 3.38737084e-09 1.92148223e-26 -4.51976809e-26] [-1.69368542e-09 2.93354920e-09 -5.53736304e-26] [-1.69368542e-09 -2.93354920e-09 1.00583498e-25] [-3.38737084e-09 -1.92140867e-26 4.51976809e-26] [ 1.69368542e-09 -2.93354920e-09 5.53898234e-26] [ 1.69368542e-09 2.93354920e-09 -1.00584833e-25] [-3.38737084e-09 -1.92143625e-26 4.51990164e-26] [ 1.69368542e-09 -2.93354920e-09 5.53858169e-26] [ 1.69368542e-09 2.93354920e-09 -1.00581495e-25] [-3.38737084e-09 -1.92139028e-26 4.51973470e-26] [ 1.69368542e-09 -2.93354920e-09 5.53898234e-26] [ 1.69368542e-09 2.93354920e-09 -1.00585835e-25] [-3.96906062e-09 -2.25135889e-26 5.29633177e-26] [ 1.98453031e-09 -3.43730732e-09 6.48856773e-26] [ 1.98453031e-09 3.43730732e-09 -1.17858344e-25] [-3.96906062e-09 -2.25135889e-26 5.29669903e-26] [ 1.98453031e-09 -3.43730732e-09 6.48836741e-26] [ 1.98453031e-09 3.43730732e-09 -1.17860013e-25] [-3.96906062e-09 -2.25180027e-26 5.29696613e-26] [ 1.98453031e-09 -3.43730732e-09 6.48903516e-26] [ 1.98453031e-09 3.43730732e-09 -1.17858677e-25] [ 3.96906062e-09 2.25077038e-26 -5.29636516e-26] [-1.98453031e-09 3.43730732e-09 -6.48850096e-26] [-1.98453031e-09 -3.43730732e-09 1.17856006e-25] [ 3.96906062e-09 2.25187384e-26 -5.29664895e-26] [-1.98453031e-09 3.43730732e-09 -6.48883483e-26] [-1.98453031e-09 -3.43730732e-09 1.17857655e-25] [ 3.96906062e-09 2.25084395e-26 -5.29656548e-26] [-1.98453031e-09 3.43730732e-09 -6.48930226e-26] [-1.98453031e-09 -3.43730732e-09 1.17857342e-25] [-3.46425902e-09 -4.39794617e-09 7.85453247e-09] [ 5.54086262e-09 -8.01163229e-10 7.85453247e-09] [-2.07660360e-09 5.19910940e-09 7.85453247e-09] [-2.07660360e-09 -5.19910940e-09 -7.85453247e-09] [-3.46425902e-09 4.39794617e-09 -7.85453247e-09] [ 5.54086262e-09 8.01163229e-10 -7.85453247e-09] [-3.46425902e-09 -4.39794617e-09 7.85453247e-09] [ 5.54086262e-09 -8.01163229e-10 7.85453247e-09] [-2.07660360e-09 5.19910940e-09 7.85453247e-09] [-2.07660360e-09 -5.19910940e-09 -7.85453247e-09] [-3.46425902e-09 4.39794617e-09 -7.85453247e-09] [ 5.54086262e-09 8.01163229e-10 -7.85453247e-09] [-3.46425902e-09 -4.39794617e-09 7.85453247e-09] [ 5.54086262e-09 -8.01163229e-10 7.85453247e-09] [-2.07660360e-09 5.19910940e-09 7.85453247e-09] [-2.07660360e-09 -5.19910940e-09 -7.85453247e-09] [-3.46425902e-09 4.39794617e-09 -7.85453247e-09] [ 5.54086262e-09 8.01163229e-10 -7.85453247e-09] [ 3.46425902e-09 4.39794617e-09 -7.85453247e-09] [-5.54086262e-09 8.01163229e-10 -7.85453247e-09] [ 2.07660360e-09 -5.19910940e-09 -7.85453247e-09] [ 2.07660360e-09 5.19910940e-09 7.85453247e-09] [ 3.46425902e-09 -4.39794617e-09 7.85453247e-09] [-5.54086262e-09 -8.01163229e-10 7.85453247e-09] [ 3.46425902e-09 4.39794617e-09 -7.85453247e-09] [-5.54086262e-09 8.01163229e-10 -7.85453247e-09] [ 2.07660360e-09 -5.19910940e-09 -7.85453247e-09] [ 2.07660360e-09 5.19910940e-09 7.85453247e-09] [ 3.46425902e-09 -4.39794617e-09 7.85453247e-09] [-5.54086262e-09 -8.01163229e-10 7.85453247e-09] [ 3.46425902e-09 4.39794617e-09 -7.85453247e-09] [-5.54086262e-09 8.01163229e-10 -7.85453247e-09] [ 2.07660360e-09 -5.19910940e-09 -7.85453247e-09] [ 2.07660360e-09 5.19910940e-09 7.85453247e-09] [ 3.46425902e-09 -4.39794617e-09 7.85453247e-09] [-5.54086262e-09 -8.01163229e-10 7.85453247e-09]] stress = [ 4.35418954e-11 4.35418954e-11 1.46346594e-10 8.27635372e-27 -5.20093035e-28 6.89710438e-28] energy per atom = -6.296851371625637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0