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 19:02:01 -593.586850 5.0422 BFGS: 1 19:02:03 -604.572149 3.7139 BFGS: 2 19:02:04 -610.566197 2.8451 BFGS: 3 19:02:05 -613.830857 1.8248 BFGS: 4 19:02:07 -615.432909 1.2673 BFGS: 5 19:02:10 -615.997210 1.3654 BFGS: 6 19:02:12 -616.300551 1.3781 BFGS: 7 19:02:13 -616.574650 1.3600 BFGS: 8 19:02:17 -616.771799 1.3320 BFGS: 9 19:02:20 -616.915890 1.3037 BFGS: 10 19:02:22 -617.030913 1.2781 BFGS: 11 19:02:24 -617.132859 1.2555 BFGS: 12 19:02:27 -617.229675 1.2352 BFGS: 13 19:02:33 -617.324734 1.2166 BFGS: 14 19:02:36 -617.419344 1.1991 BFGS: 15 19:02:39 -617.513956 1.1824 BFGS: 16 19:02:43 -617.608676 1.1663 BFGS: 17 19:02:46 -617.703481 1.1507 BFGS: 18 19:02:49 -617.798304 1.1353 BFGS: 19 19:02:51 -617.893073 1.1201 BFGS: 20 19:02:52 -617.987722 1.1052 BFGS: 21 19:02:53 -618.082196 1.0903 BFGS: 22 19:02:55 -618.176447 1.0755 BFGS: 23 19:02:57 -618.270438 1.0608 BFGS: 24 19:02:59 -618.364135 1.0462 BFGS: 25 19:03:01 -618.457512 1.0316 BFGS: 26 19:03:02 -618.550541 1.0170 BFGS: 27 19:03:04 -618.643199 1.0024 BFGS: 28 19:03:06 -618.735462 0.9879 BFGS: 29 19:03:09 -618.827307 0.9734 BFGS: 30 19:03:11 -618.918711 0.9589 BFGS: 31 19:03:12 -619.009650 0.9444 BFGS: 32 19:03:12 -619.100098 0.9300 BFGS: 33 19:03:14 -619.190033 0.9156 BFGS: 34 19:03:15 -619.279427 0.9011 BFGS: 35 19:03:17 -619.368256 0.8867 BFGS: 36 19:03:19 -619.456493 0.8723 BFGS: 37 19:03:21 -619.544112 0.8580 BFGS: 38 19:03:24 -619.631085 0.8436 BFGS: 39 19:03:24 -619.717385 0.8293 BFGS: 40 19:03:25 -619.802987 0.8150 BFGS: 41 19:03:26 -619.887863 0.8007 BFGS: 42 19:03:27 -619.971987 0.7865 BFGS: 43 19:03:28 -620.055332 0.7722 BFGS: 44 19:03:28 -620.137873 0.7580 BFGS: 45 19:03:30 -620.219584 0.7438 BFGS: 46 19:03:32 -620.300440 0.7297 BFGS: 47 19:03:32 -620.380417 0.7155 BFGS: 48 19:03:34 -620.459491 0.7014 BFGS: 49 19:03:37 -620.537639 0.6874 BFGS: 50 19:03:38 -620.614839 0.6733 BFGS: 51 19:03:39 -620.691069 0.6593 BFGS: 52 19:03:40 -620.766308 0.6453 BFGS: 53 19:03:41 -620.840537 0.6314 BFGS: 54 19:03:42 -620.913736 0.6175 BFGS: 55 19:03:43 -620.985887 0.6036 BFGS: 56 19:03:48 -621.056972 0.5897 BFGS: 57 19:03:51 -621.126975 0.5759 BFGS: 58 19:03:53 -621.195879 0.5621 BFGS: 59 19:03:55 -621.263668 0.5484 BFGS: 60 19:03:57 -621.330330 0.5347 BFGS: 61 19:03:59 -621.395850 0.5210 BFGS: 62 19:04:01 -621.460214 0.5073 BFGS: 63 19:04:02 -621.523412 0.4937 BFGS: 64 19:04:05 -621.585430 0.4802 BFGS: 65 19:04:08 -621.646260 0.4666 BFGS: 66 19:04:10 -621.705890 0.4531 BFGS: 67 19:04:12 -621.764310 0.4397 BFGS: 68 19:04:13 -621.821513 0.4263 BFGS: 69 19:04:14 -621.877490 0.4129 BFGS: 70 19:04:16 -621.932232 0.3995 BFGS: 71 19:04:18 -621.985733 0.3862 BFGS: 72 19:04:19 -622.037986 0.3729 BFGS: 73 19:04:20 -622.088986 0.3597 BFGS: 74 19:04:21 -622.138725 0.3465 BFGS: 75 19:04:23 -622.187199 0.3333 BFGS: 76 19:04:26 -622.234404 0.3202 BFGS: 77 19:04:27 -622.280334 0.3071 BFGS: 78 19:04:28 -622.324986 0.2941 BFGS: 79 19:04:29 -622.368355 0.2811 BFGS: 80 19:04:30 -622.410440 0.2681 BFGS: 81 19:04:31 -622.451235 0.2552 BFGS: 82 19:04:32 -622.490740 0.2423 BFGS: 83 19:04:33 -622.528951 0.2294 BFGS: 84 19:04:33 -622.565866 0.2166 BFGS: 85 19:04:34 -622.601483 0.2038 BFGS: 86 19:04:35 -622.635800 0.1912 BFGS: 87 19:04:35 -622.668816 0.1869 BFGS: 88 19:04:36 -622.700530 0.1825 BFGS: 89 19:04:37 -622.730940 0.1781 BFGS: 90 19:04:37 -622.760045 0.1738 BFGS: 91 19:04:38 -622.787845 0.1694 BFGS: 92 19:04:38 -622.814338 0.1650 BFGS: 93 19:04:40 -622.839525 0.1607 BFGS: 94 19:04:40 -622.863404 0.1563 BFGS: 95 19:04:42 -622.885974 0.1519 BFGS: 96 19:04:43 -622.907237 0.1475 BFGS: 97 19:04:45 -622.927191 0.1431 BFGS: 98 19:04:46 -622.945835 0.1387 BFGS: 99 19:04:48 -622.963171 0.1343 BFGS: 100 19:04:50 -622.979197 0.1299 BFGS: 101 19:04:51 -622.993914 0.1254 BFGS: 102 19:04:52 -623.007321 0.1210 BFGS: 103 19:04:53 -623.019419 0.1165 BFGS: 104 19:04:55 -623.030208 0.1120 BFGS: 105 19:04:56 -623.039688 0.1075 BFGS: 106 19:04:57 -623.047861 0.1030 BFGS: 107 19:04:58 -623.054730 0.0984 BFGS: 108 19:04:59 -623.060300 0.0938 BFGS: 109 19:05:00 -623.064582 0.0939 BFGS: 110 19:05:01 -623.067603 0.1062 BFGS: 111 19:05:01 -623.069436 0.1187 BFGS: 112 19:05:01 -623.070277 0.1272 BFGS: 113 19:05:02 -623.071236 0.1327 BFGS: 114 19:05:03 -623.074126 0.1423 BFGS: 115 19:05:03 -623.078138 0.1499 BFGS: 116 19:05:04 -623.083349 0.1558 BFGS: 117 19:05:05 -623.089651 0.1604 BFGS: 118 19:05:05 -623.096901 0.1638 BFGS: 119 19:05:05 -623.104965 0.1663 BFGS: 120 19:05:06 -623.113728 0.1680 BFGS: 121 19:05:06 -623.123091 0.1689 BFGS: 122 19:05:06 -623.132969 0.1693 BFGS: 123 19:05:07 -623.143286 0.1690 BFGS: 124 19:05:07 -623.153970 0.1683 BFGS: 125 19:05:08 -623.164775 0.1671 BFGS: 126 19:05:10 -623.175197 0.1656 BFGS: 127 19:05:10 -623.185286 0.1638 BFGS: 128 19:05:11 -623.195076 0.1619 BFGS: 129 19:05:11 -623.204591 0.1597 BFGS: 130 19:05:12 -623.213851 0.1574 BFGS: 131 19:05:12 -623.222871 0.1549 BFGS: 132 19:05:12 -623.231661 0.1523 BFGS: 133 19:05:13 -623.240230 0.1496 BFGS: 134 19:05:13 -623.248586 0.1469 BFGS: 135 19:05:13 -623.256733 0.1441 BFGS: 136 19:05:13 -623.264677 0.1412 BFGS: 137 19:05:13 -623.272421 0.1382 BFGS: 138 19:05:13 -623.279968 0.1352 BFGS: 139 19:05:13 -623.287321 0.1322 BFGS: 140 19:05:14 -623.294482 0.1291 BFGS: 141 19:05:14 -623.301452 0.1260 BFGS: 142 19:05:14 -623.308233 0.1228 BFGS: 143 19:05:15 -623.314827 0.1197 BFGS: 144 19:05:15 -623.321233 0.1165 BFGS: 145 19:05:15 -623.327455 0.1133 BFGS: 146 19:05:16 -623.333491 0.1101 BFGS: 147 19:05:16 -623.339342 0.1068 BFGS: 148 19:05:17 -623.345010 0.1036 BFGS: 149 19:05:17 -623.350495 0.1003 BFGS: 150 19:05:18 -623.355797 0.0970 BFGS: 151 19:05:18 -623.360916 0.0937 BFGS: 152 19:05:18 -623.365853 0.0904 BFGS: 153 19:05:19 -623.370608 0.0871 BFGS: 154 19:05:19 -623.375181 0.0838 BFGS: 155 19:05:19 -623.379573 0.0805 BFGS: 156 19:05:19 -623.383783 0.0771 BFGS: 157 19:05:20 -623.387812 0.0738 BFGS: 158 19:05:20 -623.391659 0.0704 BFGS: 159 19:05:21 -623.395326 0.0671 BFGS: 160 19:05:21 -623.398811 0.0637 BFGS: 161 19:05:21 -623.402116 0.0604 BFGS: 162 19:05:22 -623.405239 0.0570 BFGS: 163 19:05:23 -623.408182 0.0536 BFGS: 164 19:05:23 -623.410944 0.0503 BFGS: 165 19:05:24 -623.413525 0.0469 BFGS: 166 19:05:25 -623.415925 0.0435 BFGS: 167 19:05:26 -623.418145 0.0401 BFGS: 168 19:05:27 -623.420183 0.0367 BFGS: 169 19:05:28 -623.422041 0.0333 BFGS: 170 19:05:28 -623.423718 0.0299 BFGS: 171 19:05:28 -623.425214 0.0265 BFGS: 172 19:05:29 -623.426530 0.0231 BFGS: 173 19:05:30 -623.427664 0.0197 BFGS: 174 19:05:30 -623.428618 0.0163 BFGS: 175 19:05:31 -623.429391 0.0129 BFGS: 176 19:05:32 -623.429982 0.0095 BFGS: 177 19:05:33 -623.430393 0.0060 BFGS: 178 19:05:34 -623.430622 0.0026 BFGS: 179 19:05:35 -623.430675 0.0017 BFGS: 180 19:05:36 -623.430676 0.0015 BFGS: 181 19:05:36 -623.430683 0.0002 BFGS: 182 19:05:36 -623.430684 0.0001 BFGS: 183 19:05:37 -623.430684 0.0001 BFGS: 184 19:05:37 -623.430684 0.0000 BFGS: 185 19:05:38 -623.430684 0.0000 BFGS: 186 19:05:38 -623.430684 0.0000 BFGS: 187 19:05:38 -623.430684 0.0000 BFGS: 188 19:05:39 -623.430684 0.0000 BFGS: 189 19:05:39 -623.430684 0.0000 BFGS: 190 19:05:39 -623.430684 0.0000 BFGS: 191 19:05:40 -623.430684 0.0000 BFGS: 192 19:05:40 -623.430684 0.0000 BFGS: 193 19:05:41 -623.430684 0.0000 BFGS: 194 19:05:41 -623.430684 0.0000 BFGS: 195 19:05:41 -623.430684 0.0000 BFGS: 196 19:05:41 -623.430684 0.0000 BFGS: 197 19:05:41 -623.430684 0.0000 BFGS: 198 19:05:42 -623.430684 0.0000 BFGS: 199 19:05:42 -623.430684 0.0000 BFGS: 200 19:05:43 -623.430684 0.0000 BFGS: 201 19:05:43 -623.430684 0.0000 BFGS: 202 19:05:43 -623.430684 0.0000 BFGS: 203 19:05:44 -623.430684 0.0000 BFGS: 204 19:05:45 -623.430684 0.0000 BFGS: 205 19:05:47 -623.430684 0.0000 BFGS: 206 19:05:48 -623.430684 0.0000 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