element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ehlm_jl Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6843', '0.76587768', '0.2237774', '0.35420301', '0.57514246', '0.83241333', '0.30986443', '0.64262486', '0.71124247', '0.92818404', '0.1588462'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.2237774 0.7237774 0. ] [0.57514246 0.07514246 0.83241333] [0.71124247 0.92818404 0.1588462 ] [0.35420301 0. 0.25 ] [0.30986443 0.80986443 0.64262486]] spacegroup = 140 cell = [[13.6843, 0, 0], [0, 13.6843, 0], [0, 0, 10.4805]] ========================================= Step Time Energy fmax BFGS: 0 16:16:01 -593.586850 5.042239 BFGS: 1 16:16:02 -604.572149 3.713916 BFGS: 2 16:16:02 -610.566197 2.845089 BFGS: 3 16:16:02 -613.830857 1.824815 BFGS: 4 16:16:02 -615.432909 1.267323 BFGS: 5 16:16:02 -615.997210 1.365441 BFGS: 6 16:16:02 -616.300551 1.378114 BFGS: 7 16:16:02 -616.574650 1.360004 BFGS: 8 16:16:03 -616.771799 1.332023 BFGS: 9 16:16:03 -616.915890 1.303713 BFGS: 10 16:16:03 -617.030913 1.278144 BFGS: 11 16:16:04 -617.132859 1.255534 BFGS: 12 16:16:04 -617.229675 1.235238 BFGS: 13 16:16:04 -617.324734 1.216592 BFGS: 14 16:16:04 -617.419344 1.199102 BFGS: 15 16:16:04 -617.513956 1.182426 BFGS: 16 16:16:05 -617.608676 1.166332 BFGS: 17 16:16:05 -617.703481 1.150656 BFGS: 18 16:16:05 -617.798304 1.135285 BFGS: 19 16:16:05 -617.893073 1.120137 BFGS: 20 16:16:05 -617.987722 1.105154 BFGS: 21 16:16:05 -618.082196 1.090292 BFGS: 22 16:16:06 -618.176447 1.075522 BFGS: 23 16:16:06 -618.270438 1.060820 BFGS: 24 16:16:06 -618.364135 1.046171 BFGS: 25 16:16:06 -618.457512 1.031563 BFGS: 26 16:16:07 -618.550541 1.016988 BFGS: 27 16:16:07 -618.643199 1.002439 BFGS: 28 16:16:07 -618.735462 0.987912 BFGS: 29 16:16:08 -618.827307 0.973405 BFGS: 30 16:16:08 -618.918711 0.958917 BFGS: 31 16:16:08 -619.009650 0.944445 BFGS: 32 16:16:08 -619.100098 0.929991 BFGS: 33 16:16:08 -619.190033 0.915553 BFGS: 34 16:16:08 -619.279427 0.901132 BFGS: 35 16:16:09 -619.368256 0.886729 BFGS: 36 16:16:09 -619.456493 0.872344 BFGS: 37 16:16:09 -619.544112 0.857978 BFGS: 38 16:16:09 -619.631085 0.843631 BFGS: 39 16:16:09 -619.717385 0.829306 BFGS: 40 16:16:09 -619.802987 0.815001 BFGS: 41 16:16:09 -619.887863 0.800720 BFGS: 42 16:16:10 -619.971987 0.786461 BFGS: 43 16:16:10 -620.055332 0.772227 BFGS: 44 16:16:10 -620.137873 0.758017 BFGS: 45 16:16:10 -620.219584 0.743834 BFGS: 46 16:16:11 -620.300440 0.729677 BFGS: 47 16:16:11 -620.380417 0.715548 BFGS: 48 16:16:11 -620.459491 0.701447 BFGS: 49 16:16:11 -620.537639 0.687375 BFGS: 50 16:16:11 -620.614839 0.673333 BFGS: 51 16:16:11 -620.691069 0.659321 BFGS: 52 16:16:12 -620.766308 0.645340 BFGS: 53 16:16:12 -620.840537 0.631391 BFGS: 54 16:16:12 -620.913736 0.617473 BFGS: 55 16:16:12 -620.985887 0.603589 BFGS: 56 16:16:12 -621.056972 0.589737 BFGS: 57 16:16:13 -621.126975 0.575920 BFGS: 58 16:16:13 -621.195879 0.562136 BFGS: 59 16:16:13 -621.263668 0.548387 BFGS: 60 16:16:13 -621.330330 0.534672 BFGS: 61 16:16:13 -621.395850 0.520993 BFGS: 62 16:16:13 -621.460214 0.507350 BFGS: 63 16:16:14 -621.523412 0.493742 BFGS: 64 16:16:14 -621.585430 0.480171 BFGS: 65 16:16:14 -621.646260 0.466636 BFGS: 66 16:16:14 -621.705890 0.453138 BFGS: 67 16:16:14 -621.764310 0.439677 BFGS: 68 16:16:14 -621.821513 0.426253 BFGS: 69 16:16:15 -621.877490 0.412866 BFGS: 70 16:16:15 -621.932232 0.399517 BFGS: 71 16:16:15 -621.985733 0.386205 BFGS: 72 16:16:15 -622.037986 0.372931 BFGS: 73 16:16:15 -622.088986 0.359694 BFGS: 74 16:16:15 -622.138725 0.346496 BFGS: 75 16:16:15 -622.187199 0.333335 BFGS: 76 16:16:15 -622.234404 0.320213 BFGS: 77 16:16:15 -622.280334 0.307128 BFGS: 78 16:16:16 -622.324986 0.294081 BFGS: 79 16:16:16 -622.368355 0.281072 BFGS: 80 16:16:16 -622.410440 0.268100 BFGS: 81 16:16:16 -622.451235 0.255166 BFGS: 82 16:16:16 -622.490740 0.242270 BFGS: 83 16:16:16 -622.528951 0.229411 BFGS: 84 16:16:16 -622.565866 0.216589 BFGS: 85 16:16:17 -622.601483 0.203805 BFGS: 86 16:16:17 -622.635800 0.191225 BFGS: 87 16:16:17 -622.668816 0.186864 BFGS: 88 16:16:17 -622.700530 0.182501 BFGS: 89 16:16:17 -622.730940 0.178138 BFGS: 90 16:16:17 -622.760045 0.173772 BFGS: 91 16:16:17 -622.787845 0.169405 BFGS: 92 16:16:18 -622.814338 0.165034 BFGS: 93 16:16:18 -622.839525 0.160660 BFGS: 94 16:16:18 -622.863404 0.156281 BFGS: 95 16:16:18 -622.885974 0.151898 BFGS: 96 16:16:18 -622.907237 0.147508 BFGS: 97 16:16:19 -622.927191 0.143112 BFGS: 98 16:16:19 -622.945835 0.138707 BFGS: 99 16:16:19 -622.963171 0.134293 BFGS: 100 16:16:19 -622.979197 0.129869 BFGS: 101 16:16:19 -622.993914 0.125432 BFGS: 102 16:16:20 -623.007321 0.120980 BFGS: 103 16:16:20 -623.019419 0.116511 BFGS: 104 16:16:20 -623.030208 0.112022 BFGS: 105 16:16:20 -623.039688 0.107510 BFGS: 106 16:16:21 -623.047861 0.102967 BFGS: 107 16:16:21 -623.054730 0.098388 BFGS: 108 16:16:21 -623.060300 0.093762 BFGS: 109 16:16:22 -623.064582 0.093858 BFGS: 110 16:16:22 -623.067603 0.106203 BFGS: 111 16:16:22 -623.069436 0.118724 BFGS: 112 16:16:22 -623.070277 0.127168 BFGS: 113 16:16:23 -623.071236 0.132711 BFGS: 114 16:16:23 -623.074126 0.142260 BFGS: 115 16:16:23 -623.078138 0.149872 BFGS: 116 16:16:23 -623.083349 0.155809 BFGS: 117 16:16:23 -623.089651 0.160370 BFGS: 118 16:16:23 -623.096901 0.163800 BFGS: 119 16:16:23 -623.104965 0.166282 BFGS: 120 16:16:24 -623.113728 0.167953 BFGS: 121 16:16:24 -623.123091 0.168916 BFGS: 122 16:16:24 -623.132969 0.169253 BFGS: 123 16:16:24 -623.143286 0.169028 BFGS: 124 16:16:24 -623.153970 0.168293 BFGS: 125 16:16:25 -623.164775 0.167116 BFGS: 126 16:16:25 -623.175197 0.165614 BFGS: 127 16:16:26 -623.185286 0.163846 BFGS: 128 16:16:27 -623.195076 0.161857 BFGS: 129 16:16:27 -623.204591 0.159684 BFGS: 130 16:16:28 -623.213851 0.157354 BFGS: 131 16:16:29 -623.222871 0.154891 BFGS: 132 16:16:29 -623.231661 0.152315 BFGS: 133 16:16:29 -623.240230 0.149640 BFGS: 134 16:16:30 -623.248586 0.146882 BFGS: 135 16:16:30 -623.256733 0.144051 BFGS: 136 16:16:31 -623.264677 0.141156 BFGS: 137 16:16:31 -623.272421 0.138206 BFGS: 138 16:16:32 -623.279968 0.135207 BFGS: 139 16:16:32 -623.287321 0.132167 BFGS: 140 16:16:33 -623.294482 0.129089 BFGS: 141 16:16:33 -623.301452 0.125979 BFGS: 142 16:16:33 -623.308233 0.122839 BFGS: 143 16:16:34 -623.314827 0.119674 BFGS: 144 16:16:34 -623.321233 0.116487 BFGS: 145 16:16:34 -623.327455 0.113279 BFGS: 146 16:16:34 -623.333491 0.110053 BFGS: 147 16:16:35 -623.339342 0.106811 BFGS: 148 16:16:35 -623.345010 0.103554 BFGS: 149 16:16:35 -623.350495 0.100284 BFGS: 150 16:16:35 -623.355797 0.097003 BFGS: 151 16:16:36 -623.360916 0.093711 BFGS: 152 16:16:36 -623.365853 0.090408 BFGS: 153 16:16:36 -623.370608 0.087097 BFGS: 154 16:16:36 -623.375181 0.083778 BFGS: 155 16:16:36 -623.379573 0.080452 BFGS: 156 16:16:37 -623.383783 0.077118 BFGS: 157 16:16:37 -623.387812 0.073778 BFGS: 158 16:16:38 -623.391659 0.070433 BFGS: 159 16:16:38 -623.395326 0.067081 BFGS: 160 16:16:38 -623.398811 0.063725 BFGS: 161 16:16:39 -623.402116 0.060364 BFGS: 162 16:16:39 -623.405239 0.056998 BFGS: 163 16:16:39 -623.408182 0.053628 BFGS: 164 16:16:40 -623.410944 0.050254 BFGS: 165 16:16:40 -623.413525 0.046876 BFGS: 166 16:16:41 -623.415925 0.043495 BFGS: 167 16:16:42 -623.418145 0.040110 BFGS: 168 16:16:42 -623.420183 0.036721 BFGS: 169 16:16:42 -623.422041 0.033329 BFGS: 170 16:16:43 -623.423718 0.029933 BFGS: 171 16:16:43 -623.425214 0.026534 BFGS: 172 16:16:44 -623.426530 0.023132 BFGS: 173 16:16:44 -623.427664 0.019725 BFGS: 174 16:16:44 -623.428618 0.016315 BFGS: 175 16:16:45 -623.429391 0.012899 BFGS: 176 16:16:45 -623.429982 0.009478 BFGS: 177 16:16:45 -623.430393 0.006050 BFGS: 178 16:16:45 -623.430622 0.002610 BFGS: 179 16:16:46 -623.430675 0.001687 BFGS: 180 16:16:46 -623.430676 0.001549 BFGS: 181 16:16:47 -623.430683 0.000180 BFGS: 182 16:16:47 -623.430684 0.000117 BFGS: 183 16:16:47 -623.430684 0.000067 BFGS: 184 16:16:47 -623.430684 0.000048 BFGS: 185 16:16:48 -623.430684 0.000033 BFGS: 186 16:16:48 -623.430684 0.000020 BFGS: 187 16:16:48 -623.430684 0.000017 BFGS: 188 16:16:49 -623.430684 0.000015 BFGS: 189 16:16:49 -623.430684 0.000019 BFGS: 190 16:16:49 -623.430684 0.000015 BFGS: 191 16:16:49 -623.430684 0.000007 BFGS: 192 16:16:50 -623.430684 0.000004 BFGS: 193 16:16:50 -623.430684 0.000003 BFGS: 194 16:16:50 -623.430684 0.000001 BFGS: 195 16:16:51 -623.430684 0.000000 BFGS: 196 16:16:51 -623.430684 0.000000 BFGS: 197 16:16:52 -623.430684 0.000000 BFGS: 198 16:16:52 -623.430684 0.000000 BFGS: 199 16:16:52 -623.430684 0.000000 BFGS: 200 16:16:52 -623.430684 0.000000 BFGS: 201 16:16:53 -623.430684 0.000000 BFGS: 202 16:16:53 -623.430684 0.000000 BFGS: 203 16:16:53 -623.430684 0.000000 BFGS: 204 16:16:53 -623.430684 0.000000 BFGS: 205 16:16:54 -623.430684 0.000000 BFGS: 206 16:16:54 -623.430684 0.000000 Minimization converged after 206 steps. Maximum force component: 6.176445982973308e-09 eV/Angstrom Maximum stress component: 8.564939352958958e-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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-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 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.16163588e-01 7.16163588e-01 0.00000000e+00] [7.83836412e-01 2.83836412e-01 0.00000000e+00] [2.83836412e-01 2.16163588e-01 0.00000000e+00] [7.16163588e-01 7.83836412e-01 2.86633950e-34] [7.83836412e-01 7.16163588e-01 5.00000000e-01] [2.16163588e-01 2.83836412e-01 5.00000000e-01] [7.16163588e-01 2.16163588e-01 5.00000000e-01] [2.83836412e-01 7.83836412e-01 5.00000000e-01] [5.71943617e-01 7.19436166e-02 8.07199502e-01] [4.28056383e-01 9.28056383e-01 8.07199502e-01] [9.28056383e-01 5.71943617e-01 8.07199502e-01] [7.19436166e-02 4.28056383e-01 8.07199502e-01] [4.28056383e-01 7.19436166e-02 6.92800498e-01] [5.71943617e-01 9.28056383e-01 6.92800498e-01] [7.19436166e-02 5.71943617e-01 6.92800498e-01] [9.28056383e-01 4.28056383e-01 6.92800498e-01] [7.19436166e-02 5.71943617e-01 3.07199502e-01] [9.28056383e-01 4.28056383e-01 3.07199502e-01] [4.28056383e-01 7.19436166e-02 3.07199502e-01] [5.71943617e-01 9.28056383e-01 3.07199502e-01] [9.28056383e-01 5.71943617e-01 1.92800498e-01] [7.19436166e-02 4.28056383e-01 1.92800498e-01] [5.71943617e-01 7.19436166e-02 1.92800498e-01] [4.28056383e-01 9.28056383e-01 1.92800498e-01] [7.02449758e-01 9.18990707e-01 1.72588788e-01] [2.97550242e-01 8.10092930e-02 1.72588788e-01] [8.10092930e-02 7.02449758e-01 1.72588788e-01] [9.18990707e-01 2.97550242e-01 1.72588788e-01] [2.97550242e-01 9.18990707e-01 3.27411212e-01] [7.02449758e-01 8.10092930e-02 3.27411212e-01] [9.18990707e-01 7.02449758e-01 3.27411212e-01] [8.10092930e-02 2.97550242e-01 3.27411212e-01] [2.02449758e-01 4.18990707e-01 6.72588788e-01] [7.97550242e-01 5.81009293e-01 6.72588788e-01] [5.81009293e-01 2.02449758e-01 6.72588788e-01] [4.18990707e-01 7.97550242e-01 6.72588788e-01] [7.97550242e-01 4.18990707e-01 8.27411212e-01] [2.02449758e-01 5.81009293e-01 8.27411212e-01] [4.18990707e-01 2.02449758e-01 8.27411212e-01] [5.81009293e-01 7.97550242e-01 8.27411212e-01] [2.97550242e-01 8.10092930e-02 8.27411212e-01] [7.02449758e-01 9.18990707e-01 8.27411212e-01] [9.18990707e-01 2.97550242e-01 8.27411212e-01] [8.10092930e-02 7.02449758e-01 8.27411212e-01] [7.02449758e-01 8.10092930e-02 6.72588788e-01] [2.97550242e-01 9.18990707e-01 6.72588788e-01] [8.10092930e-02 2.97550242e-01 6.72588788e-01] [9.18990707e-01 7.02449758e-01 6.72588788e-01] [7.97550242e-01 5.81009293e-01 3.27411212e-01] [2.02449758e-01 4.18990707e-01 3.27411212e-01] [4.18990707e-01 7.97550242e-01 3.27411212e-01] [5.81009293e-01 2.02449758e-01 3.27411212e-01] [2.02449758e-01 5.81009293e-01 1.72588788e-01] [7.97550242e-01 4.18990707e-01 1.72588788e-01] [5.81009293e-01 7.97550242e-01 1.72588788e-01] [4.18990707e-01 2.02449758e-01 1.72588788e-01] [3.51241706e-01 0.00000000e+00 2.50000000e-01] [6.48758294e-01 0.00000000e+00 2.50000000e-01] [3.08570504e-33 3.51241706e-01 2.50000000e-01] [3.08298966e-33 6.48758294e-01 2.50000000e-01] [8.51241706e-01 5.00000000e-01 7.50000000e-01] [1.48758294e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.51241706e-01 7.50000000e-01] [5.00000000e-01 1.48758294e-01 7.50000000e-01] [6.48758294e-01 4.91647086e-33 7.50000000e-01] [3.51241706e-01 4.91647086e-33 7.50000000e-01] [0.00000000e+00 6.48758294e-01 7.50000000e-01] [0.00000000e+00 3.51241706e-01 7.50000000e-01] [1.48758294e-01 5.00000000e-01 2.50000000e-01] [8.51241706e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.48758294e-01 2.50000000e-01] [5.00000000e-01 8.51241706e-01 2.50000000e-01] [3.08154572e-01 8.08154572e-01 6.44559542e-01] [6.91845428e-01 1.91845428e-01 6.44559542e-01] [1.91845428e-01 3.08154572e-01 6.44559542e-01] [8.08154572e-01 6.91845428e-01 6.44559542e-01] [6.91845428e-01 8.08154572e-01 8.55440458e-01] [3.08154572e-01 1.91845428e-01 8.55440458e-01] [8.08154572e-01 3.08154572e-01 8.55440458e-01] [1.91845428e-01 6.91845428e-01 8.55440458e-01] [8.08154572e-01 3.08154572e-01 1.44559542e-01] [1.91845428e-01 6.91845428e-01 1.44559542e-01] [6.91845428e-01 8.08154572e-01 1.44559542e-01] [3.08154572e-01 1.91845428e-01 1.44559542e-01] [1.91845428e-01 3.08154572e-01 3.55440458e-01] [8.08154572e-01 6.91845428e-01 3.55440458e-01] [3.08154572e-01 8.08154572e-01 3.55440458e-01] [6.91845428e-01 1.91845428e-01 3.55440458e-01]] cellpar = Cell([[14.572362161379694, -8.172408493546285e-36, 3.7102514855711486e-31], [-2.5228443505568165e-36, 14.572362161379695, 1.2566131610901327e-17], [1.03324298193485e-31, 8.991057690044696e-18, 10.750603386830338]]) forces = [[-4.31083755e-30 1.43694585e-30 -1.06009134e-30] [ 7.18472925e-31 7.18472925e-31 5.30045670e-30] [ 8.26243864e-30 8.98091157e-30 -7.95068505e-30] [ 2.51465524e-30 -1.18548033e-29 -8.74575355e-30] [-4.31083755e-30 1.43694585e-30 1.06009134e-29] [-4.31083755e-30 2.87389170e-30 -6.36054804e-30] [-2.87389170e-30 1.14955668e-29 -8.48073072e-30] [-7.18472925e-31 -9.34014803e-30 -5.30045670e-30] [-5.65125670e-09 -5.65125670e-09 -4.87322746e-27] [ 5.65125670e-09 5.65125670e-09 4.87322746e-27] [ 5.65125670e-09 -5.65125670e-09 -4.87322746e-27] [-5.65125670e-09 5.65125670e-09 4.87322746e-27] [ 5.65125670e-09 -5.65125670e-09 -4.87322746e-27] [-5.65125670e-09 5.65125670e-09 4.87322746e-27] [-5.65125670e-09 -5.65125670e-09 -4.87322746e-27] [ 5.65125670e-09 5.65125670e-09 4.87322746e-27] [-7.05377704e-11 -7.05377704e-11 -6.17644598e-09] [ 7.05377704e-11 7.05377704e-11 -6.17644598e-09] [ 7.05377704e-11 -7.05377704e-11 -6.17644598e-09] [-7.05377704e-11 7.05377704e-11 -6.17644598e-09] [ 7.05377704e-11 -7.05377704e-11 6.17644598e-09] [-7.05377704e-11 7.05377704e-11 6.17644598e-09] [-7.05377704e-11 -7.05377704e-11 6.17644598e-09] [ 7.05377704e-11 7.05377704e-11 6.17644598e-09] [-7.05377704e-11 -7.05377704e-11 -6.17644598e-09] [ 7.05377704e-11 7.05377704e-11 -6.17644598e-09] [ 7.05377704e-11 -7.05377704e-11 -6.17644598e-09] [-7.05377704e-11 7.05377704e-11 -6.17644598e-09] [ 7.05377704e-11 -7.05377704e-11 6.17644598e-09] [-7.05377704e-11 7.05377704e-11 6.17644598e-09] [-7.05377704e-11 -7.05377704e-11 6.17644598e-09] [ 7.05377704e-11 7.05377704e-11 6.17644598e-09] [-1.89747411e-09 -2.55686048e-10 -8.70216124e-10] [ 1.89747411e-09 2.55686048e-10 -8.70216124e-10] [ 2.55686048e-10 -1.89747411e-09 -8.70216124e-10] [-2.55686048e-10 1.89747411e-09 -8.70216124e-10] [ 1.89747411e-09 -2.55686048e-10 8.70216124e-10] [-1.89747411e-09 2.55686048e-10 8.70216124e-10] [-2.55686048e-10 -1.89747411e-09 8.70216124e-10] [ 2.55686048e-10 1.89747411e-09 8.70216124e-10] [-1.89747411e-09 -2.55686048e-10 -8.70216124e-10] [ 1.89747411e-09 2.55686048e-10 -8.70216124e-10] [ 2.55686048e-10 -1.89747411e-09 -8.70216124e-10] [-2.55686048e-10 1.89747411e-09 -8.70216124e-10] [ 1.89747411e-09 -2.55686048e-10 8.70216124e-10] [-1.89747411e-09 2.55686048e-10 8.70216124e-10] [-2.55686048e-10 -1.89747411e-09 8.70216124e-10] [ 2.55686048e-10 1.89747411e-09 8.70216124e-10] [ 1.89747411e-09 2.55686048e-10 8.70216124e-10] [-1.89747411e-09 -2.55686048e-10 8.70216124e-10] [-2.55686048e-10 1.89747411e-09 8.70216124e-10] [ 2.55686048e-10 -1.89747411e-09 8.70216124e-10] [-1.89747411e-09 2.55686048e-10 -8.70216124e-10] [ 1.89747411e-09 -2.55686048e-10 -8.70216124e-10] [ 2.55686048e-10 1.89747411e-09 -8.70216124e-10] [-2.55686048e-10 -1.89747411e-09 -8.70216124e-10] [ 1.89747411e-09 2.55686048e-10 8.70216124e-10] [-1.89747411e-09 -2.55686048e-10 8.70216124e-10] [-2.55686048e-10 1.89747411e-09 8.70216124e-10] [ 2.55686048e-10 -1.89747411e-09 8.70216124e-10] [-1.89747411e-09 2.55686048e-10 -8.70216124e-10] [ 1.89747411e-09 -2.55686048e-10 -8.70216124e-10] [ 2.55686048e-10 1.89747411e-09 -8.70216124e-10] [-2.55686048e-10 -1.89747411e-09 -8.70216124e-10] [-5.61871580e-10 3.31951513e-46 2.01417355e-29] [ 5.61871580e-10 5.74778340e-30 2.65022835e-30] [ 2.87389170e-30 -5.61871580e-10 -4.94852550e-28] [-9.72741774e-47 5.61871580e-10 4.72325609e-28] [-5.61871580e-10 -5.74778340e-30 8.48073072e-30] [ 5.61871580e-10 -5.74778340e-30 2.12018268e-30] [ 9.72741774e-47 -5.61871580e-10 -5.01478120e-28] [ 5.74778340e-30 5.61871580e-10 4.78156111e-28] [ 5.61871580e-10 -5.74778340e-30 -1.69614614e-29] [-5.61871580e-10 1.14955668e-29 6.36054804e-30] [-8.62167510e-30 5.61871580e-10 4.73915746e-28] [-5.74778340e-30 -5.61871580e-10 -4.73915746e-28] [ 5.61871580e-10 -5.74778340e-30 -2.01417355e-29] [-5.61871580e-10 5.74778340e-30 1.48412788e-29] [-2.87389170e-30 5.61871580e-10 4.83589079e-28] [-5.74778340e-30 -5.61871580e-10 -4.61194650e-28] [ 1.14331206e-09 1.14331206e-09 4.09162943e-09] [-1.14331206e-09 -1.14331206e-09 4.09162943e-09] [-1.14331206e-09 1.14331206e-09 4.09162943e-09] [ 1.14331206e-09 -1.14331206e-09 4.09162943e-09] [-1.14331206e-09 1.14331206e-09 -4.09162943e-09] [ 1.14331206e-09 -1.14331206e-09 -4.09162943e-09] [ 1.14331206e-09 1.14331206e-09 -4.09162943e-09] [-1.14331206e-09 -1.14331206e-09 -4.09162943e-09] [ 1.14331206e-09 1.14331206e-09 4.09162943e-09] [-1.14331206e-09 -1.14331206e-09 4.09162943e-09] [-1.14331206e-09 1.14331206e-09 4.09162943e-09] [ 1.14331206e-09 -1.14331206e-09 4.09162943e-09] [-1.14331206e-09 1.14331206e-09 -4.09162943e-09] [ 1.14331206e-09 -1.14331206e-09 -4.09162943e-09] [ 1.14331206e-09 1.14331206e-09 -4.09162943e-09] [-1.14331206e-09 -1.14331206e-09 -4.09162943e-09]] stress = [ 8.56493935e-11 8.56493935e-11 5.93928067e-11 1.92630912e-26 1.57357576e-34 -8.30670435e-51] energy per atom = -6.494069620772155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0