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 10:28:59 -601.736170 9.514286 BFGS: 1 10:28:59 -619.968054 9.926864 BFGS: 2 10:29:00 -630.934785 4.627054 BFGS: 3 10:29:01 -635.423460 4.676929 BFGS: 4 10:29:01 -639.261498 4.521756 BFGS: 5 10:29:02 -641.993599 4.510978 BFGS: 6 10:29:03 -644.792481 4.419719 BFGS: 7 10:29:03 -647.298803 4.353069 BFGS: 8 10:29:04 -649.738028 4.278580 BFGS: 9 10:29:04 -652.086089 4.195749 BFGS: 10 10:29:05 -654.319152 4.097096 BFGS: 11 10:29:06 -656.427010 3.976520 BFGS: 12 10:29:07 -658.378192 3.847944 BFGS: 13 10:29:08 -660.178755 3.745057 BFGS: 14 10:29:08 -661.906325 3.665118 BFGS: 15 10:29:09 -663.588283 3.595345 BFGS: 16 10:29:10 -665.218164 3.513520 BFGS: 17 10:29:10 -666.569843 3.415288 BFGS: 18 10:29:11 -667.693597 3.302467 BFGS: 19 10:29:12 -668.655625 3.182909 BFGS: 20 10:29:12 -669.477199 3.063732 BFGS: 21 10:29:13 -670.155549 2.958846 BFGS: 22 10:29:14 -670.685700 2.873681 BFGS: 23 10:29:14 -671.073516 2.806454 BFGS: 24 10:29:15 -671.347252 2.752186 BFGS: 25 10:29:16 -671.548730 2.705664 BFGS: 26 10:29:17 -671.714002 2.662700 BFGS: 27 10:29:17 -671.864310 2.620853 BFGS: 28 10:29:18 -672.009117 2.579243 BFGS: 29 10:29:19 -672.152222 2.537643 BFGS: 30 10:29:19 -672.295128 2.496010 BFGS: 31 10:29:20 -672.438410 2.454336 BFGS: 32 10:29:21 -672.582250 2.412610 BFGS: 33 10:29:21 -672.726647 2.370821 BFGS: 34 10:29:22 -672.871514 2.328949 BFGS: 35 10:29:23 -673.016723 2.286974 BFGS: 36 10:29:23 -673.162121 2.244877 BFGS: 37 10:29:24 -673.307542 2.202634 BFGS: 38 10:29:25 -673.452818 2.160227 BFGS: 39 10:29:25 -673.597779 2.117634 BFGS: 40 10:29:26 -673.742253 2.074838 BFGS: 41 10:29:27 -673.886075 2.031822 BFGS: 42 10:29:27 -674.029082 1.988570 BFGS: 43 10:29:28 -674.171114 1.945068 BFGS: 44 10:29:29 -674.312019 1.901303 BFGS: 45 10:29:29 -674.451650 1.857265 BFGS: 46 10:29:30 -674.589864 1.812944 BFGS: 47 10:29:30 -674.726525 1.768335 BFGS: 48 10:29:31 -674.861502 1.723431 BFGS: 49 10:29:32 -674.994670 1.678228 BFGS: 50 10:29:33 -675.125907 1.632726 BFGS: 51 10:29:33 -675.255098 1.586924 BFGS: 52 10:29:34 -675.382133 1.540825 BFGS: 53 10:29:35 -675.506904 1.494432 BFGS: 54 10:29:35 -675.629311 1.447754 BFGS: 55 10:29:36 -675.749256 1.400798 BFGS: 56 10:29:37 -675.866647 1.353576 BFGS: 57 10:29:37 -675.981394 1.306102 BFGS: 58 10:29:38 -676.093416 1.258394 BFGS: 59 10:29:39 -676.202634 1.210475 BFGS: 60 10:29:39 -676.308977 1.162370 BFGS: 61 10:29:40 -676.412381 1.114112 BFGS: 62 10:29:41 -676.512793 1.065742 BFGS: 63 10:29:41 -676.610171 1.017316 BFGS: 64 10:29:42 -676.704499 0.968911 BFGS: 65 10:29:42 -676.795820 0.920655 BFGS: 66 10:29:43 -676.884296 0.872946 BFGS: 67 10:29:43 -676.969578 0.825386 BFGS: 68 10:29:44 -677.051365 0.777545 BFGS: 69 10:29:44 -677.129567 0.729410 BFGS: 70 10:29:45 -677.204146 0.681022 BFGS: 71 10:29:46 -677.275079 0.632428 BFGS: 72 10:29:46 -677.342353 0.583672 BFGS: 73 10:29:47 -677.405960 0.534799 BFGS: 74 10:29:48 -677.465902 0.492629 BFGS: 75 10:29:48 -677.522193 0.501944 BFGS: 76 10:29:49 -677.574861 0.511094 BFGS: 77 10:29:49 -677.623954 0.520060 BFGS: 78 10:29:50 -677.669543 0.528821 BFGS: 79 10:29:51 -677.711731 0.537349 BFGS: 80 10:29:52 -677.750658 0.545610 BFGS: 81 10:29:52 -677.786516 0.553565 BFGS: 82 10:29:53 -677.819560 0.561162 BFGS: 83 10:29:54 -677.850128 0.568337 BFGS: 84 10:29:55 -677.878663 0.575009 BFGS: 85 10:29:55 -677.905743 0.581076 BFGS: 86 10:29:56 -677.932103 0.586410 BFGS: 87 10:29:56 -677.958659 0.590851 BFGS: 88 10:29:57 -677.986497 0.594206 BFGS: 89 10:29:58 -678.013738 0.596035 BFGS: 90 10:29:59 -678.041222 0.596474 BFGS: 91 10:29:59 -678.069549 0.595706 BFGS: 92 10:30:00 -678.098996 0.593908 BFGS: 93 10:30:00 -678.129640 0.591235 BFGS: 94 10:30:01 -678.161449 0.587819 BFGS: 95 10:30:02 -678.194341 0.583769 BFGS: 96 10:30:02 -678.228207 0.579174 BFGS: 97 10:30:03 -678.262933 0.574105 BFGS: 98 10:30:04 -678.298405 0.568622 BFGS: 99 10:30:04 -678.334515 0.562774 BFGS: 100 10:30:05 -678.371162 0.556602 BFGS: 101 10:30:06 -678.408255 0.550138 BFGS: 102 10:30:06 -678.445708 0.543412 BFGS: 103 10:30:07 -678.483446 0.536447 BFGS: 104 10:30:08 -678.521398 0.529264 BFGS: 105 10:30:08 -678.559502 0.521879 BFGS: 106 10:30:09 -678.597703 0.514309 BFGS: 107 10:30:10 -678.635950 0.506565 BFGS: 108 10:30:10 -678.674198 0.498658 BFGS: 109 10:30:11 -678.712407 0.490598 BFGS: 110 10:30:12 -678.750541 0.482393 BFGS: 111 10:30:12 -678.788567 0.474051 BFGS: 112 10:30:13 -678.826458 0.465576 BFGS: 113 10:30:14 -678.864189 0.456975 BFGS: 114 10:30:15 -678.901735 0.448253 BFGS: 115 10:30:15 -678.939077 0.439412 BFGS: 116 10:30:16 -678.976196 0.430458 BFGS: 117 10:30:16 -679.013077 0.421393 BFGS: 118 10:30:17 -679.049703 0.412220 BFGS: 119 10:30:18 -679.086061 0.402942 BFGS: 120 10:30:19 -679.122139 0.393560 BFGS: 121 10:30:19 -679.157924 0.384076 BFGS: 122 10:30:20 -679.193405 0.374493 BFGS: 123 10:30:20 -679.228570 0.364812 BFGS: 124 10:30:21 -679.263409 0.355035 BFGS: 125 10:30:22 -679.297908 0.345162 BFGS: 126 10:30:22 -679.332057 0.335196 BFGS: 127 10:30:23 -679.365842 0.325137 BFGS: 128 10:30:24 -679.399249 0.314987 BFGS: 129 10:30:24 -679.432261 0.304748 BFGS: 130 10:30:25 -679.464861 0.294419 BFGS: 131 10:30:26 -679.497030 0.284003 BFGS: 132 10:30:26 -679.528743 0.273501 BFGS: 133 10:30:27 -679.559975 0.262915 BFGS: 134 10:30:28 -679.590698 0.253758 BFGS: 135 10:30:28 -679.620876 0.248514 BFGS: 136 10:30:29 -679.650473 0.242994 BFGS: 137 10:30:30 -679.679447 0.237172 BFGS: 138 10:30:30 -679.707748 0.231020 BFGS: 139 10:30:31 -679.735324 0.224510 BFGS: 140 10:30:32 -679.762115 0.217612 BFGS: 141 10:30:32 -679.788057 0.210296 BFGS: 142 10:30:33 -679.813077 0.202530 BFGS: 143 10:30:34 -679.837099 0.194283 BFGS: 144 10:30:34 -679.860038 0.185525 BFGS: 145 10:30:35 -679.881805 0.176226 BFGS: 146 10:30:36 -679.902307 0.166358 BFGS: 147 10:30:36 -679.921444 0.155894 BFGS: 148 10:30:37 -679.939114 0.144810 BFGS: 149 10:30:38 -679.955211 0.133085 BFGS: 150 10:30:38 -679.969629 0.120700 BFGS: 151 10:30:39 -679.982260 0.107638 BFGS: 152 10:30:40 -679.992995 0.093883 BFGS: 153 10:30:40 -680.001725 0.079420 BFGS: 154 10:30:41 -680.008341 0.064228 BFGS: 155 10:30:42 -680.012729 0.063856 BFGS: 156 10:30:42 -680.014757 0.076384 BFGS: 157 10:30:43 -680.014919 0.079390 BFGS: 158 10:30:44 -680.014984 0.079464 BFGS: 159 10:30:44 -680.015168 0.077495 BFGS: 160 10:30:45 -680.015236 0.075317 BFGS: 161 10:30:46 -680.015270 0.073749 BFGS: 162 10:30:47 -680.015286 0.073166 BFGS: 163 10:30:47 -680.015301 0.072915 BFGS: 164 10:30:48 -680.015311 0.073180 BFGS: 165 10:30:49 -680.015321 0.073904 BFGS: 166 10:30:49 -680.015326 0.074466 BFGS: 167 10:30:50 -680.015328 0.074850 BFGS: 168 10:30:51 -680.015330 0.075028 BFGS: 169 10:30:51 -680.015331 0.075121 BFGS: 170 10:30:52 -680.015331 0.075149 BFGS: 171 10:30:53 -680.015332 0.075149 BFGS: 172 10:30:54 -680.015333 0.075140 BFGS: 173 10:30:55 -680.015333 0.075138 BFGS: 174 10:30:56 -680.015334 0.075146 BFGS: 175 10:30:57 -680.015334 0.075155 BFGS: 176 10:30:58 -680.015334 0.075160 BFGS: 177 10:30:59 -680.015334 0.075164 BFGS: 178 10:31:00 -680.015334 0.075164 BFGS: 179 10:31:01 -680.015334 0.075159 BFGS: 180 10:31:01 -680.015334 0.075155 BFGS: 181 10:31:02 -680.015334 0.075142 BFGS: 182 10:31:03 -680.015334 0.075125 BFGS: 183 10:31:04 -680.015334 0.075096 BFGS: 184 10:31:05 -680.015334 0.075053 BFGS: 185 10:31:06 -680.015335 0.074984 BFGS: 186 10:31:06 -680.015336 0.074876 BFGS: 187 10:31:07 -680.015341 0.074705 BFGS: 188 10:31:08 -680.015351 0.074427 BFGS: 189 10:31:09 -680.015380 0.073967 BFGS: 190 10:31:10 -680.015454 0.073187 BFGS: 191 10:31:10 -680.015647 0.071817 BFGS: 192 10:31:11 -680.016148 0.069321 BFGS: 193 10:31:12 -680.017427 0.064611 BFGS: 194 10:31:13 -680.019813 0.079342 BFGS: 195 10:31:14 -680.022484 0.096325 BFGS: 196 10:31:14 -680.025425 0.106259 BFGS: 197 10:31:15 -680.028550 0.111417 BFGS: 198 10:31:16 -680.031780 0.113059 BFGS: 199 10:31:17 -680.035039 0.111988 BFGS: 200 10:31:17 -680.038261 0.108783 BFGS: 201 10:31:18 -680.041386 0.103892 BFGS: 202 10:31:19 -680.044363 0.097668 BFGS: 203 10:31:20 -680.047150 0.090394 BFGS: 204 10:31:20 -680.049712 0.082290 BFGS: 205 10:31:21 -680.052024 0.073528 BFGS: 206 10:31:22 -680.054065 0.064240 BFGS: 207 10:31:23 -680.055818 0.054524 BFGS: 208 10:31:24 -680.057273 0.044452 BFGS: 209 10:31:25 -680.058420 0.034075 BFGS: 210 10:31:26 -680.059252 0.023418 BFGS: 211 10:31:26 -680.059763 0.012479 BFGS: 212 10:31:27 -680.059948 0.001168 BFGS: 213 10:31:28 -680.059948 0.000345 BFGS: 214 10:31:29 -680.059948 0.000198 BFGS: 215 10:31:30 -680.059948 0.000011 BFGS: 216 10:31:30 -680.059948 0.000004 BFGS: 217 10:31:31 -680.059948 0.000000 BFGS: 218 10:31:32 -680.059948 0.000000 BFGS: 219 10:31:33 -680.059948 0.000000 BFGS: 220 10:31:34 -680.059948 0.000000 Minimization converged after 220 steps. Maximum force component: 7.854607191096008e-09 eV/Angstrom Maximum stress component: 1.463483468456305e-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 1.13819486e-31 0.00000000e+00] [5.04066685e-16 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [4.58242441e-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] [3.89506075e-16 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] [0.00000000e+00 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] [4.12418197e-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] [6.41539417e-16 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] [5.04066685e-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] [2.29121220e-16 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([[19.382281974496756, 1.234013723349839e-16, -2.586559494426377e-16], [-9.69114098724838, 16.785548573227405, -3.1687528329208103e-16], [1.7509268209771835e-15, 3.037978439066664e-15, 7.618287448323954]]) forces = [[-8.49440250e-31 1.47127367e-30 6.67752126e-31] [ 1.27416038e-30 -2.20691051e-30 -1.66938031e-30] [ 2.07051061e-30 -4.32186641e-30 -4.59079587e-31] [-2.97304088e-30 5.88509469e-30 1.33550425e-30] [-4.88428144e-30 -3.67818418e-31 3.33876063e-30] [-2.12360063e-31 -4.78163943e-30 3.33876063e-31] [-2.76068081e-30 -1.10345525e-30 -1.50244228e-30] [-2.22978066e-30 2.20691051e-30 -1.08509720e-30] [ 8.49440250e-31 1.47127367e-30 -6.67752126e-31] [-5.25591155e-30 8.91959663e-30 2.02412363e-30] [-9.13148269e-30 3.67818418e-31 3.17182260e-30] [ 5.09664150e-30 8.82764203e-30 3.33876063e-31] [-8.49440250e-31 1.47127367e-30 6.67752126e-31] [ 1.69888050e-30 -2.94254734e-30 -2.00325638e-30] [ 1.69888050e-30 -2.94254734e-30 -6.67752126e-31] [-2.54832075e-30 5.88509469e-30 1.33550425e-30] [-6.37080188e-30 -7.35636836e-31 3.33876063e-30] [ 4.31956721e-46 -5.88509469e-30 6.67752126e-31] [-5.26299698e-09 -3.35079766e-26 7.02345309e-26] [ 2.63149849e-09 -4.55788909e-09 8.60458760e-26] [ 2.63149849e-09 4.55788909e-09 -1.56281075e-25] [-5.26299698e-09 -3.34608958e-26 7.02358664e-26] [ 2.63149849e-09 -4.55788909e-09 8.60368613e-26] [ 2.63149849e-09 4.55788909e-09 -1.56280407e-25] [-5.26299698e-09 -3.35138617e-26 7.02356995e-26] [ 2.63149849e-09 -4.55788909e-09 8.60452082e-26] [ 2.63149849e-09 4.55788909e-09 -1.56280073e-25] [ 5.26299698e-09 3.35079766e-26 -7.02375358e-26] [-2.63149849e-09 4.55788909e-09 -8.60432050e-26] [-2.63149849e-09 -4.55788909e-09 1.56272060e-25] [ 5.26299698e-09 3.35079766e-26 -7.02394556e-26] [-2.63149849e-09 4.55788909e-09 -8.60458760e-26] [-2.63149849e-09 -4.55788909e-09 1.56269723e-25] [ 5.26299698e-09 3.35138617e-26 -7.02385374e-26] [-2.63149849e-09 4.55788909e-09 -8.60432050e-26] [-2.63149849e-09 -4.55788909e-09 1.56272227e-25] [ 3.38739146e-09 2.15650685e-26 -4.52039658e-26] [-1.69369573e-09 2.93356705e-09 -5.53754699e-26] [-1.69369573e-09 -2.93356705e-09 1.00574094e-25] [ 3.38739146e-09 2.15672754e-26 -4.52136482e-26] [-1.69369573e-09 2.93356705e-09 -5.53742179e-26] [-1.69369573e-09 -2.93356705e-09 1.00585112e-25] [ 3.38739146e-09 2.15649765e-26 -4.52024633e-26] [-1.69369573e-09 2.93356705e-09 -5.53741344e-26] [-1.69369573e-09 -2.93356705e-09 1.00585445e-25] [-3.38739146e-09 -2.15680110e-26 4.52066368e-26] [ 1.69369573e-09 -2.93356705e-09 5.53801442e-26] [ 1.69369573e-09 2.93356705e-09 -1.00581105e-25] [-3.38739146e-09 -2.15661719e-26 4.51966205e-26] [ 1.69369573e-09 -2.93356705e-09 5.53781409e-26] [ 1.69369573e-09 2.93356705e-09 -1.00596129e-25] [-3.38739146e-09 -2.15679191e-26 4.52058438e-26] [ 1.69369573e-09 -2.93356705e-09 5.53796433e-26] [ 1.69369573e-09 2.93356705e-09 -1.00579477e-25] [-3.96926229e-09 -2.52770278e-26 5.29723527e-26] [ 1.98463115e-09 -3.43748198e-09 6.48869712e-26] [ 1.98463115e-09 3.43748198e-09 -1.17870008e-25] [-3.96926229e-09 -2.52829129e-26 5.29883787e-26] [ 1.98463115e-09 -3.43748198e-09 6.49176878e-26] [ 1.98463115e-09 3.43748198e-09 -1.17856653e-25] [-3.96926229e-09 -2.52740853e-26 5.29696817e-26] [ 1.98463115e-09 -3.43748198e-09 6.48869712e-26] [ 1.98463115e-09 3.43748198e-09 -1.17870008e-25] [ 3.96926229e-09 2.52829129e-26 -5.29643397e-26] [-1.98463115e-09 3.43748198e-09 -6.48909777e-26] [-1.98463115e-09 -3.43748198e-09 1.17866001e-25] [ 3.96926229e-09 2.52770278e-26 -5.29750237e-26] [-1.98463115e-09 3.43748198e-09 -6.48893083e-26] [-1.98463115e-09 -3.43748198e-09 1.17853982e-25] [ 3.96926229e-09 2.52829129e-26 -5.29653830e-26] [-1.98463115e-09 3.43748198e-09 -6.48913116e-26] [-1.98463115e-09 -3.43748198e-09 1.17866335e-25] [-3.46445529e-09 -4.39814342e-09 7.85460719e-09] [ 5.54113157e-09 -8.01234578e-10 7.85460719e-09] [-2.07667629e-09 5.19937800e-09 7.85460719e-09] [-2.07667629e-09 -5.19937800e-09 -7.85460719e-09] [-3.46445529e-09 4.39814342e-09 -7.85460719e-09] [ 5.54113157e-09 8.01234578e-10 -7.85460719e-09] [-3.46445529e-09 -4.39814342e-09 7.85460719e-09] [ 5.54113157e-09 -8.01234578e-10 7.85460719e-09] [-2.07667629e-09 5.19937800e-09 7.85460719e-09] [-2.07667629e-09 -5.19937800e-09 -7.85460719e-09] [-3.46445529e-09 4.39814342e-09 -7.85460719e-09] [ 5.54113157e-09 8.01234578e-10 -7.85460719e-09] [-3.46445529e-09 -4.39814342e-09 7.85460719e-09] [ 5.54113157e-09 -8.01234578e-10 7.85460719e-09] [-2.07667629e-09 5.19937800e-09 7.85460719e-09] [-2.07667629e-09 -5.19937800e-09 -7.85460719e-09] [-3.46445529e-09 4.39814342e-09 -7.85460719e-09] [ 5.54113157e-09 8.01234578e-10 -7.85460719e-09] [ 3.46445529e-09 4.39814342e-09 -7.85460719e-09] [-5.54113157e-09 8.01234578e-10 -7.85460719e-09] [ 2.07667629e-09 -5.19937800e-09 -7.85460719e-09] [ 2.07667629e-09 5.19937800e-09 7.85460719e-09] [ 3.46445529e-09 -4.39814342e-09 7.85460719e-09] [-5.54113157e-09 -8.01234578e-10 7.85460719e-09] [ 3.46445529e-09 4.39814342e-09 -7.85460719e-09] [-5.54113157e-09 8.01234578e-10 -7.85460719e-09] [ 2.07667629e-09 -5.19937800e-09 -7.85460719e-09] [ 2.07667629e-09 5.19937800e-09 7.85460719e-09] [ 3.46445529e-09 -4.39814342e-09 7.85460719e-09] [-5.54113157e-09 -8.01234578e-10 7.85460719e-09] [ 3.46445529e-09 4.39814342e-09 -7.85460719e-09] [-5.54113157e-09 8.01234578e-10 -7.85460719e-09] [ 2.07667629e-09 -5.19937800e-09 -7.85460719e-09] [ 2.07667629e-09 5.19937800e-09 7.85460719e-09] [ 3.46445529e-09 -4.39814342e-09 7.85460719e-09] [-5.54113157e-09 -8.01234578e-10 7.85460719e-09]] stress = [ 4.35408175e-11 4.35408175e-11 1.46348347e-10 8.27709069e-27 -5.19731654e-28 -1.67550854e-26] energy per atom = -6.296851371625638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0