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 13:58:56 -593.586850 5.042239 BFGS: 1 13:58:56 -604.572149 3.713916 BFGS: 2 13:58:56 -610.566197 2.845089 BFGS: 3 13:58:57 -613.830857 1.824815 BFGS: 4 13:58:57 -615.432909 1.267323 BFGS: 5 13:58:57 -615.997210 1.365441 BFGS: 6 13:58:57 -616.300551 1.378114 BFGS: 7 13:58:57 -616.574650 1.360004 BFGS: 8 13:58:57 -616.771799 1.332023 BFGS: 9 13:58:57 -616.915890 1.303713 BFGS: 10 13:58:57 -617.030913 1.278144 BFGS: 11 13:58:57 -617.132859 1.255534 BFGS: 12 13:58:57 -617.229675 1.235238 BFGS: 13 13:58:58 -617.324734 1.216592 BFGS: 14 13:58:58 -617.419344 1.199102 BFGS: 15 13:58:58 -617.513956 1.182426 BFGS: 16 13:58:58 -617.608676 1.166332 BFGS: 17 13:58:58 -617.703481 1.150656 BFGS: 18 13:58:59 -617.798304 1.135285 BFGS: 19 13:58:59 -617.893073 1.120137 BFGS: 20 13:58:59 -617.987722 1.105154 BFGS: 21 13:58:59 -618.082196 1.090292 BFGS: 22 13:59:00 -618.176447 1.075522 BFGS: 23 13:59:00 -618.270438 1.060820 BFGS: 24 13:59:00 -618.364135 1.046171 BFGS: 25 13:59:00 -618.457512 1.031563 BFGS: 26 13:59:00 -618.550541 1.016988 BFGS: 27 13:59:00 -618.643199 1.002439 BFGS: 28 13:59:01 -618.735462 0.987912 BFGS: 29 13:59:01 -618.827307 0.973405 BFGS: 30 13:59:01 -618.918711 0.958917 BFGS: 31 13:59:01 -619.009650 0.944445 BFGS: 32 13:59:01 -619.100098 0.929991 BFGS: 33 13:59:01 -619.190033 0.915553 BFGS: 34 13:59:01 -619.279427 0.901132 BFGS: 35 13:59:02 -619.368256 0.886729 BFGS: 36 13:59:03 -619.456493 0.872344 BFGS: 37 13:59:03 -619.544112 0.857978 BFGS: 38 13:59:04 -619.631085 0.843631 BFGS: 39 13:59:05 -619.717385 0.829306 BFGS: 40 13:59:05 -619.802987 0.815001 BFGS: 41 13:59:06 -619.887863 0.800720 BFGS: 42 13:59:06 -619.971987 0.786461 BFGS: 43 13:59:07 -620.055332 0.772227 BFGS: 44 13:59:07 -620.137873 0.758017 BFGS: 45 13:59:08 -620.219584 0.743834 BFGS: 46 13:59:08 -620.300440 0.729677 BFGS: 47 13:59:09 -620.380417 0.715548 BFGS: 48 13:59:10 -620.459491 0.701447 BFGS: 49 13:59:10 -620.537639 0.687375 BFGS: 50 13:59:11 -620.614839 0.673333 BFGS: 51 13:59:11 -620.691069 0.659321 BFGS: 52 13:59:12 -620.766308 0.645340 BFGS: 53 13:59:12 -620.840537 0.631391 BFGS: 54 13:59:13 -620.913736 0.617473 BFGS: 55 13:59:13 -620.985887 0.603589 BFGS: 56 13:59:13 -621.056972 0.589737 BFGS: 57 13:59:13 -621.126975 0.575920 BFGS: 58 13:59:14 -621.195879 0.562136 BFGS: 59 13:59:14 -621.263668 0.548387 BFGS: 60 13:59:14 -621.330330 0.534672 BFGS: 61 13:59:14 -621.395850 0.520993 BFGS: 62 13:59:15 -621.460214 0.507350 BFGS: 63 13:59:15 -621.523412 0.493742 BFGS: 64 13:59:15 -621.585430 0.480171 BFGS: 65 13:59:16 -621.646260 0.466636 BFGS: 66 13:59:16 -621.705890 0.453138 BFGS: 67 13:59:16 -621.764310 0.439677 BFGS: 68 13:59:16 -621.821513 0.426253 BFGS: 69 13:59:17 -621.877490 0.412866 BFGS: 70 13:59:17 -621.932232 0.399517 BFGS: 71 13:59:17 -621.985733 0.386205 BFGS: 72 13:59:17 -622.037986 0.372931 BFGS: 73 13:59:18 -622.088986 0.359694 BFGS: 74 13:59:18 -622.138725 0.346496 BFGS: 75 13:59:18 -622.187199 0.333335 BFGS: 76 13:59:18 -622.234404 0.320213 BFGS: 77 13:59:19 -622.280334 0.307128 BFGS: 78 13:59:19 -622.324986 0.294081 BFGS: 79 13:59:19 -622.368355 0.281072 BFGS: 80 13:59:20 -622.410440 0.268100 BFGS: 81 13:59:20 -622.451235 0.255166 BFGS: 82 13:59:20 -622.490740 0.242270 BFGS: 83 13:59:21 -622.528951 0.229411 BFGS: 84 13:59:21 -622.565866 0.216589 BFGS: 85 13:59:21 -622.601483 0.203805 BFGS: 86 13:59:22 -622.635800 0.191225 BFGS: 87 13:59:22 -622.668816 0.186864 BFGS: 88 13:59:22 -622.700530 0.182501 BFGS: 89 13:59:22 -622.730940 0.178138 BFGS: 90 13:59:23 -622.760045 0.173772 BFGS: 91 13:59:23 -622.787845 0.169405 BFGS: 92 13:59:23 -622.814338 0.165034 BFGS: 93 13:59:24 -622.839525 0.160660 BFGS: 94 13:59:25 -622.863404 0.156281 BFGS: 95 13:59:25 -622.885974 0.151898 BFGS: 96 13:59:25 -622.907237 0.147508 BFGS: 97 13:59:26 -622.927191 0.143112 BFGS: 98 13:59:26 -622.945835 0.138707 BFGS: 99 13:59:26 -622.963171 0.134293 BFGS: 100 13:59:27 -622.979197 0.129869 BFGS: 101 13:59:27 -622.993914 0.125432 BFGS: 102 13:59:27 -623.007321 0.120980 BFGS: 103 13:59:27 -623.019419 0.116511 BFGS: 104 13:59:27 -623.030208 0.112022 BFGS: 105 13:59:27 -623.039688 0.107510 BFGS: 106 13:59:28 -623.047861 0.102967 BFGS: 107 13:59:28 -623.054730 0.098388 BFGS: 108 13:59:28 -623.060300 0.093762 BFGS: 109 13:59:28 -623.064582 0.093858 BFGS: 110 13:59:28 -623.067603 0.106203 BFGS: 111 13:59:29 -623.069436 0.118724 BFGS: 112 13:59:29 -623.070277 0.127168 BFGS: 113 13:59:29 -623.071236 0.132711 BFGS: 114 13:59:30 -623.074126 0.142260 BFGS: 115 13:59:30 -623.078138 0.149872 BFGS: 116 13:59:30 -623.083349 0.155809 BFGS: 117 13:59:31 -623.089651 0.160370 BFGS: 118 13:59:31 -623.096901 0.163800 BFGS: 119 13:59:31 -623.104965 0.166282 BFGS: 120 13:59:32 -623.113728 0.167953 BFGS: 121 13:59:32 -623.123091 0.168916 BFGS: 122 13:59:32 -623.132969 0.169253 BFGS: 123 13:59:32 -623.143286 0.169028 BFGS: 124 13:59:32 -623.153970 0.168293 BFGS: 125 13:59:33 -623.164775 0.167116 BFGS: 126 13:59:33 -623.175197 0.165614 BFGS: 127 13:59:33 -623.185286 0.163846 BFGS: 128 13:59:33 -623.195076 0.161857 BFGS: 129 13:59:33 -623.204591 0.159684 BFGS: 130 13:59:34 -623.213851 0.157354 BFGS: 131 13:59:34 -623.222871 0.154891 BFGS: 132 13:59:34 -623.231661 0.152315 BFGS: 133 13:59:34 -623.240230 0.149640 BFGS: 134 13:59:34 -623.248586 0.146882 BFGS: 135 13:59:34 -623.256733 0.144051 BFGS: 136 13:59:35 -623.264677 0.141156 BFGS: 137 13:59:35 -623.272421 0.138206 BFGS: 138 13:59:35 -623.279968 0.135207 BFGS: 139 13:59:36 -623.287321 0.132167 BFGS: 140 13:59:36 -623.294482 0.129089 BFGS: 141 13:59:36 -623.301452 0.125979 BFGS: 142 13:59:36 -623.308233 0.122839 BFGS: 143 13:59:36 -623.314827 0.119674 BFGS: 144 13:59:36 -623.321233 0.116487 BFGS: 145 13:59:36 -623.327455 0.113279 BFGS: 146 13:59:37 -623.333491 0.110053 BFGS: 147 13:59:37 -623.339342 0.106811 BFGS: 148 13:59:37 -623.345010 0.103554 BFGS: 149 13:59:37 -623.350495 0.100284 BFGS: 150 13:59:37 -623.355797 0.097003 BFGS: 151 13:59:37 -623.360916 0.093711 BFGS: 152 13:59:38 -623.365853 0.090408 BFGS: 153 13:59:38 -623.370608 0.087097 BFGS: 154 13:59:38 -623.375181 0.083778 BFGS: 155 13:59:38 -623.379573 0.080452 BFGS: 156 13:59:38 -623.383783 0.077118 BFGS: 157 13:59:38 -623.387812 0.073778 BFGS: 158 13:59:39 -623.391659 0.070433 BFGS: 159 13:59:39 -623.395326 0.067081 BFGS: 160 13:59:39 -623.398811 0.063725 BFGS: 161 13:59:39 -623.402116 0.060364 BFGS: 162 13:59:39 -623.405239 0.056998 BFGS: 163 13:59:40 -623.408182 0.053628 BFGS: 164 13:59:40 -623.410944 0.050254 BFGS: 165 13:59:40 -623.413525 0.046876 BFGS: 166 13:59:40 -623.415925 0.043495 BFGS: 167 13:59:40 -623.418145 0.040110 BFGS: 168 13:59:41 -623.420183 0.036721 BFGS: 169 13:59:41 -623.422041 0.033329 BFGS: 170 13:59:41 -623.423718 0.029933 BFGS: 171 13:59:41 -623.425214 0.026534 BFGS: 172 13:59:41 -623.426530 0.023132 BFGS: 173 13:59:41 -623.427664 0.019725 BFGS: 174 13:59:42 -623.428618 0.016315 BFGS: 175 13:59:42 -623.429391 0.012899 BFGS: 176 13:59:42 -623.429982 0.009478 BFGS: 177 13:59:42 -623.430393 0.006050 BFGS: 178 13:59:42 -623.430622 0.002610 BFGS: 179 13:59:43 -623.430675 0.001687 BFGS: 180 13:59:43 -623.430676 0.001549 BFGS: 181 13:59:43 -623.430683 0.000180 BFGS: 182 13:59:43 -623.430684 0.000117 BFGS: 183 13:59:44 -623.430684 0.000067 BFGS: 184 13:59:44 -623.430684 0.000048 BFGS: 185 13:59:44 -623.430684 0.000033 BFGS: 186 13:59:44 -623.430684 0.000020 BFGS: 187 13:59:45 -623.430684 0.000017 BFGS: 188 13:59:45 -623.430684 0.000015 BFGS: 189 13:59:46 -623.430684 0.000019 BFGS: 190 13:59:46 -623.430684 0.000015 BFGS: 191 13:59:47 -623.430684 0.000007 BFGS: 192 13:59:47 -623.430684 0.000004 BFGS: 193 13:59:48 -623.430684 0.000003 BFGS: 194 13:59:48 -623.430684 0.000001 BFGS: 195 13:59:48 -623.430684 0.000000 BFGS: 196 13:59:49 -623.430684 0.000000 BFGS: 197 13:59:49 -623.430684 0.000000 BFGS: 198 13:59:49 -623.430684 0.000000 BFGS: 199 13:59:49 -623.430684 0.000000 BFGS: 200 13:59:50 -623.430684 0.000000 BFGS: 201 13:59:50 -623.430684 0.000000 BFGS: 202 13:59:50 -623.430684 0.000000 BFGS: 203 13:59:50 -623.430684 0.000000 BFGS: 204 13:59:50 -623.430684 0.000000 BFGS: 205 13:59:50 -623.430684 0.000000 BFGS: 206 13:59:51 -623.430684 0.000000 Minimization converged after 206 steps. Maximum force component: 6.1764347452720025e-09 eV/Angstrom Maximum stress component: 8.564935442988032e-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 3.00965647e-33] [7.16163588e-01 7.83836412e-01 6.87921479e-33] [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 1.05730556e-33 2.50000000e-01] [6.48758294e-01 1.05730556e-33 2.50000000e-01] [2.44208496e-33 3.51241706e-01 2.50000000e-01] [9.02469361e-34 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 5.49798892e-33 7.50000000e-01] [3.51241706e-01 5.49798892e-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([[14.572362161379703, -2.6421388860767004e-36, -6.508400879448338e-32], [1.4878277079872382e-35, 14.572362161379703, -4.884213009762855e-17], [1.0859515217689869e-31, -3.870371369584458e-17, 10.750603386830342]]) forces = [[ 1.07083088e-62 -3.81648083e-48 1.06009134e-30] [-6.42483854e-62 1.43694585e-30 -6.36054804e-30] [ 2.33503701e-30 1.43694585e-30 7.95068505e-31] [-2.33503701e-30 1.79618231e-30 -5.03543386e-30] [-5.74778340e-30 -2.87389170e-30 3.18027402e-30] [ 3.59236463e-31 -1.07770939e-30 -4.77041103e-30] [ 5.38854694e-31 -1.43694585e-30 -7.95068505e-31] [ 2.15541878e-30 2.87389170e-30 -2.12018268e-30] [-5.65128977e-09 -5.65128977e-09 1.89424662e-26] [ 5.65128977e-09 5.65128977e-09 -1.89424662e-26] [ 5.65128977e-09 -5.65128977e-09 1.89403460e-26] [-5.65128977e-09 5.65128977e-09 -1.89419362e-26] [ 5.65128977e-09 -5.65128977e-09 1.89424662e-26] [-5.65128977e-09 5.65128977e-09 -1.89419362e-26] [-5.65128977e-09 -5.65128977e-09 1.89400810e-26] [ 5.65128977e-09 5.65128977e-09 -1.89403460e-26] [-7.05370687e-11 -7.05370687e-11 -6.17643475e-09] [ 7.05370687e-11 7.05370687e-11 -6.17643475e-09] [ 7.05370687e-11 -7.05370687e-11 -6.17643475e-09] [-7.05370687e-11 7.05370687e-11 -6.17643475e-09] [ 7.05370687e-11 -7.05370687e-11 6.17643475e-09] [-7.05370687e-11 7.05370687e-11 6.17643475e-09] [-7.05370687e-11 -7.05370687e-11 6.17643475e-09] [ 7.05370687e-11 7.05370687e-11 6.17643475e-09] [-7.05370687e-11 -7.05370687e-11 -6.17643475e-09] [ 7.05370687e-11 7.05370687e-11 -6.17643475e-09] [ 7.05370687e-11 -7.05370687e-11 -6.17643475e-09] [-7.05370687e-11 7.05370687e-11 -6.17643475e-09] [ 7.05370687e-11 -7.05370687e-11 6.17643475e-09] [-7.05370687e-11 7.05370687e-11 6.17643475e-09] [-7.05370687e-11 -7.05370687e-11 6.17643475e-09] [ 7.05370687e-11 7.05370687e-11 6.17643475e-09] [-1.89747109e-09 -2.55691418e-10 -8.70214320e-10] [ 1.89747109e-09 2.55691418e-10 -8.70214320e-10] [ 2.55691418e-10 -1.89747109e-09 -8.70214320e-10] [-2.55691418e-10 1.89747109e-09 -8.70214320e-10] [ 1.89747109e-09 -2.55691418e-10 8.70214320e-10] [-1.89747109e-09 2.55691418e-10 8.70214320e-10] [-2.55691418e-10 -1.89747109e-09 8.70214320e-10] [ 2.55691418e-10 1.89747109e-09 8.70214320e-10] [-1.89747109e-09 -2.55691418e-10 -8.70214320e-10] [ 1.89747109e-09 2.55691418e-10 -8.70214320e-10] [ 2.55691418e-10 -1.89747109e-09 -8.70214320e-10] [-2.55691418e-10 1.89747109e-09 -8.70214320e-10] [ 1.89747109e-09 -2.55691418e-10 8.70214320e-10] [-1.89747109e-09 2.55691418e-10 8.70214320e-10] [-2.55691418e-10 -1.89747109e-09 8.70214320e-10] [ 2.55691418e-10 1.89747109e-09 8.70214320e-10] [ 1.89747109e-09 2.55691418e-10 8.70214320e-10] [-1.89747109e-09 -2.55691418e-10 8.70214320e-10] [-2.55691418e-10 1.89747109e-09 8.70214320e-10] [ 2.55691418e-10 -1.89747109e-09 8.70214320e-10] [-1.89747109e-09 2.55691418e-10 -8.70214320e-10] [ 1.89747109e-09 -2.55691418e-10 -8.70214320e-10] [ 2.55691418e-10 1.89747109e-09 -8.70214320e-10] [-2.55691418e-10 -1.89747109e-09 -8.70214320e-10] [ 1.89747109e-09 2.55691418e-10 8.70214320e-10] [-1.89747109e-09 -2.55691418e-10 8.70214320e-10] [-2.55691418e-10 1.89747109e-09 8.70214320e-10] [ 2.55691418e-10 -1.89747109e-09 8.70214320e-10] [-1.89747109e-09 2.55691418e-10 -8.70214320e-10] [ 1.89747109e-09 -2.55691418e-10 -8.70214320e-10] [ 2.55691418e-10 1.89747109e-09 -8.70214320e-10] [-2.55691418e-10 -1.89747109e-09 -8.70214320e-10] [-5.61874172e-10 -1.43694585e-30 -1.85515984e-30] [ 5.61874172e-10 1.43694585e-30 5.30045670e-31] [-1.00586210e-29 -5.61874172e-10 1.88429159e-27] [-6.46625633e-30 5.61874172e-10 -1.88323150e-27] [-5.61874172e-10 -7.18472925e-31 2.50948050e-42] [ 5.61874172e-10 -1.03305508e-46 3.97534252e-31] [-1.43694585e-30 -5.61874172e-10 1.88455661e-27] [-7.18472925e-30 5.61874172e-10 -1.88270145e-27] [ 5.61874172e-10 -2.87389170e-30 1.06009134e-30] [-5.61874172e-10 3.59236463e-31 -2.65022835e-31] [ 5.74778340e-30 5.61874172e-10 -1.88217141e-27] [ 7.18472925e-31 -5.61874172e-10 1.88535168e-27] [ 5.61874172e-10 -2.87389170e-30 1.85515984e-30] [-5.61874172e-10 1.04259628e-46 -6.62557087e-31] [ 1.61656408e-30 5.61874172e-10 -1.88164136e-27] [-2.09928808e-30 -5.61874172e-10 1.88376154e-27] [ 1.14329761e-09 1.14329761e-09 4.09154466e-09] [-1.14329761e-09 -1.14329761e-09 4.09154466e-09] [-1.14329761e-09 1.14329761e-09 4.09154466e-09] [ 1.14329761e-09 -1.14329761e-09 4.09154466e-09] [-1.14329761e-09 1.14329761e-09 -4.09154466e-09] [ 1.14329761e-09 -1.14329761e-09 -4.09154466e-09] [ 1.14329761e-09 1.14329761e-09 -4.09154466e-09] [-1.14329761e-09 -1.14329761e-09 -4.09154466e-09] [ 1.14329761e-09 1.14329761e-09 4.09154466e-09] [-1.14329761e-09 -1.14329761e-09 4.09154466e-09] [-1.14329761e-09 1.14329761e-09 4.09154466e-09] [ 1.14329761e-09 -1.14329761e-09 4.09154466e-09] [-1.14329761e-09 1.14329761e-09 -4.09154466e-09] [ 1.14329761e-09 -1.14329761e-09 -4.09154466e-09] [ 1.14329761e-09 1.14329761e-09 -4.09154466e-09] [-1.14329761e-09 -1.14329761e-09 -4.09154466e-09]] stress = [8.56493544e-11 8.56493544e-11 5.93934012e-11 1.82827585e-26 1.25886061e-33 1.99360905e-49] energy per atom = -6.494069620772149 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0