element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 12:58:15 -2504.674107 30.114682 BFGS: 1 12:58:15 -2507.985251 30.010874 BFGS: 2 12:58:15 -2510.452873 29.910642 BFGS: 3 12:58:15 -2512.372979 29.814990 BFGS: 4 12:58:15 -2513.904419 29.723949 BFGS: 5 12:58:15 -2515.139261 29.636669 BFGS: 6 12:58:15 -2516.152745 29.552036 BFGS: 7 12:58:15 -2516.979378 29.469835 BFGS: 8 12:58:15 -2517.653689 29.389671 BFGS: 9 12:58:15 -2518.196595 29.311349 BFGS: 10 12:58:15 -2518.634806 29.234413 BFGS: 11 12:58:15 -2518.991447 29.158694 BFGS: 12 12:58:15 -2519.275514 29.084064 BFGS: 13 12:58:15 -2519.494252 29.010409 BFGS: 14 12:58:15 -2519.669834 28.937537 BFGS: 15 12:58:15 -2519.807058 28.865354 BFGS: 16 12:58:15 -2519.911195 28.793781 BFGS: 17 12:58:15 -2519.993014 28.722743 BFGS: 18 12:58:15 -2520.057721 28.652081 BFGS: 19 12:58:15 -2520.108656 28.582011 BFGS: 20 12:58:15 -2520.163003 28.512059 BFGS: 21 12:58:16 -2520.225634 28.442196 BFGS: 22 12:58:16 -2520.289905 28.372681 BFGS: 23 12:58:16 -2520.364819 28.303318 BFGS: 24 12:58:16 -2520.447310 28.238779 BFGS: 25 12:58:16 -2520.549834 28.182862 BFGS: 26 12:58:16 -2520.667587 28.127010 BFGS: 27 12:58:16 -2520.794282 28.071244 BFGS: 28 12:58:16 -2520.939832 28.015241 BFGS: 29 12:58:16 -2521.086969 27.959400 BFGS: 30 12:58:16 -2521.250691 27.903393 BFGS: 31 12:58:16 -2521.413819 27.847655 BFGS: 32 12:58:16 -2521.602871 27.791482 BFGS: 33 12:58:16 -2521.800478 27.735384 BFGS: 34 12:58:17 -2522.006087 27.679269 BFGS: 35 12:58:17 -2522.196953 27.623478 BFGS: 36 12:58:17 -2522.422097 27.567166 BFGS: 37 12:58:17 -2522.647699 27.510951 BFGS: 38 12:58:18 -2522.884590 27.454612 BFGS: 39 12:58:18 -2523.120844 27.398385 BFGS: 40 12:58:18 -2523.345560 27.342425 BFGS: 41 12:58:19 -2523.596583 27.286083 BFGS: 42 12:58:19 -2523.845978 27.229786 BFGS: 43 12:58:19 -2524.101696 27.173524 BFGS: 44 12:58:19 -2524.358081 27.117285 BFGS: 45 12:58:19 -2524.614929 27.061090 BFGS: 46 12:58:20 -2524.872183 27.005026 BFGS: 47 12:58:20 -2525.132419 26.949063 BFGS: 48 12:58:20 -2525.398577 26.893024 BFGS: 49 12:58:20 -2525.659531 26.837269 BFGS: 50 12:58:21 -2525.928879 26.781405 BFGS: 51 12:58:21 -2526.204190 26.168939 BFGS: 52 12:58:21 -2526.710213 26.113461 BFGS: 53 12:58:21 -2527.202791 26.058097 BFGS: 54 12:58:22 -2527.695025 26.002609 BFGS: 55 12:58:22 -2528.179959 25.947156 BFGS: 56 12:58:22 -2528.670037 25.891754 BFGS: 57 12:58:23 -2529.158302 25.836409 BFGS: 58 12:58:23 -2529.642871 26.333383 BFGS: 59 12:58:23 -2530.004204 25.726014 BFGS: 60 12:58:24 -2530.576564 25.670881 BFGS: 61 12:58:24 -2531.148050 25.615694 BFGS: 62 12:58:24 -2531.714889 25.560586 BFGS: 63 12:58:24 -2532.278689 25.505531 BFGS: 64 12:58:25 -2532.843465 25.450423 BFGS: 65 12:58:25 -2533.398558 25.395521 BFGS: 66 12:58:25 -2533.958663 25.340607 BFGS: 67 12:58:25 -2534.519338 25.285742 BFGS: 68 12:58:26 -2535.077357 25.230842 BFGS: 69 12:58:26 -2535.644498 25.175914 BFGS: 70 12:58:27 -2536.212691 25.121012 BFGS: 71 12:58:27 -2536.782045 25.066133 BFGS: 72 12:58:28 -2537.352121 25.011281 BFGS: 73 12:58:28 -2537.917479 24.956591 BFGS: 74 12:58:28 -2538.483722 24.901916 BFGS: 75 12:58:28 -2539.039295 24.847391 BFGS: 76 12:58:29 -2539.612073 24.792606 BFGS: 77 12:58:29 -2540.190286 24.737819 BFGS: 78 12:58:29 -2540.757041 24.683212 BFGS: 79 12:58:29 -2541.328741 24.628486 BFGS: 80 12:58:30 -2541.898852 24.573778 BFGS: 81 12:58:30 -2542.461712 24.519088 BFGS: 82 12:58:30 -2543.027979 24.464476 BFGS: 83 12:58:30 -2543.569517 24.410146 BFGS: 84 12:58:30 -2544.124005 24.355542 BFGS: 85 12:58:31 -2544.680332 24.300944 BFGS: 86 12:58:31 -2545.231914 24.246378 BFGS: 87 12:58:31 -2545.772775 24.191968 BFGS: 88 12:58:31 -2546.296327 24.137819 BFGS: 89 12:58:31 -2546.829638 24.083381 BFGS: 90 12:58:31 -2547.356003 24.029113 BFGS: 91 12:58:32 -2547.874415 23.974786 BFGS: 92 12:58:32 -2548.384100 23.920523 BFGS: 93 12:58:32 -2548.884318 23.866329 BFGS: 94 12:58:32 -2549.366226 23.812297 BFGS: 95 12:58:32 -2549.840207 23.758365 BFGS: 96 12:58:32 -2550.308511 23.704420 BFGS: 97 12:58:33 -2550.758899 23.650698 BFGS: 98 12:58:33 -2551.196759 23.597020 BFGS: 99 12:58:33 -2551.615735 23.543536 BFGS: 100 12:58:33 -2552.032079 23.490042 BFGS: 101 12:58:34 -2552.423132 23.436906 BFGS: 102 12:58:34 -2552.810079 23.383667 BFGS: 103 12:58:34 -2553.176474 23.330699 BFGS: 104 12:58:34 -2553.521787 23.278008 BFGS: 105 12:58:35 -2553.862190 23.225188 BFGS: 106 12:58:35 -2554.169892 23.172716 BFGS: 107 12:58:36 -2554.472142 23.120216 BFGS: 108 12:58:36 -2554.757842 23.067997 BFGS: 109 12:58:36 -2555.026675 23.015932 BFGS: 110 12:58:36 -2555.278525 22.964003 BFGS: 111 12:58:37 -2555.518720 22.912141 BFGS: 112 12:58:37 -2555.741936 22.860441 BFGS: 113 12:58:37 -2555.936811 22.809059 BFGS: 114 12:58:37 -2556.114461 22.757962 BFGS: 115 12:58:38 -2556.274865 22.706945 BFGS: 116 12:58:38 -2556.429591 22.655897 BFGS: 117 12:58:38 -2556.550520 22.605350 BFGS: 118 12:58:38 -2556.665673 22.554693 BFGS: 119 12:58:38 -2556.761413 22.504187 BFGS: 120 12:58:39 -2556.843187 22.453892 BFGS: 121 12:58:39 -2556.905767 22.403786 BFGS: 122 12:58:39 -2556.949089 22.353850 BFGS: 123 12:58:39 -2556.965106 22.304217 BFGS: 124 12:58:39 -2556.984584 22.254460 BFGS: 125 12:58:40 -2556.990873 22.204783 BFGS: 126 12:58:40 -2556.976102 22.155279 BFGS: 127 12:58:40 -2556.945571 22.106017 BFGS: 128 12:58:41 -2556.894399 22.057020 BFGS: 129 12:58:41 -2556.833810 22.007917 BFGS: 130 12:58:41 -2556.763857 21.958920 BFGS: 131 12:58:41 -2556.679166 21.910060 BFGS: 132 12:58:42 -2556.571775 21.861405 BFGS: 133 12:58:43 -2556.458481 21.812803 BFGS: 134 12:58:43 -2556.325881 21.764394 BFGS: 135 12:58:43 -2556.176956 21.716083 BFGS: 136 12:58:44 -2556.017482 21.667922 BFGS: 137 12:58:44 -2555.850395 21.619818 BFGS: 138 12:58:44 -2555.664982 21.571956 BFGS: 139 12:58:44 -2555.472838 21.524096 BFGS: 140 12:58:45 -2555.262919 21.476451 BFGS: 141 12:58:45 -2555.046567 21.428836 BFGS: 142 12:58:46 -2554.821512 21.381279 BFGS: 143 12:58:46 -2554.582582 21.333906 BFGS: 144 12:58:46 -2554.330020 21.286725 BFGS: 145 12:58:47 -2554.069516 21.239609 BFGS: 146 12:58:47 -2553.798852 21.192618 BFGS: 147 12:58:48 -2553.518309 21.145754 BFGS: 148 12:58:48 -2553.228508 21.099016 BFGS: 149 12:58:48 -2552.907251 21.052762 BFGS: 150 12:58:49 -2552.599431 21.006289 BFGS: 151 12:58:49 -2552.283447 20.959947 BFGS: 152 12:58:50 -2551.956609 20.913805 BFGS: 153 12:58:50 -2551.619750 20.867772 BFGS: 154 12:58:51 -2551.281256 20.821837 BFGS: 155 12:58:51 -2550.930494 20.776148 BFGS: 156 12:58:52 -2550.573973 20.730519 BFGS: 157 12:58:52 -2550.211522 20.685011 BFGS: 158 12:58:52 -2549.838365 20.639886 BFGS: 159 12:58:53 -2549.471390 20.594662 BFGS: 160 12:58:53 -2549.100545 20.549585 BFGS: 161 12:58:53 -2548.725891 20.504661 BFGS: 162 12:58:54 -2548.342472 20.459903 BFGS: 163 12:58:54 -2547.961807 20.415282 BFGS: 164 12:58:55 -2547.578864 20.370817 BFGS: 165 12:58:55 -2547.194607 20.326506 BFGS: 166 12:58:55 -2546.803619 20.282446 BFGS: 167 12:58:56 -2546.412376 20.238573 BFGS: 168 12:58:56 -2546.026621 20.194733 BFGS: 169 12:58:57 -2545.641778 20.151050 BFGS: 170 12:58:57 -2545.263634 20.107462 BFGS: 171 12:58:57 -2544.870656 20.064290 BFGS: 172 12:58:58 -2544.491543 20.021076 BFGS: 173 12:58:58 -2544.115347 19.978015 BFGS: 174 12:58:59 -2543.742413 19.935107 BFGS: 175 12:58:59 -2543.295225 19.894171 BFGS: 176 12:59:00 -2542.930991 19.851554 BFGS: 177 12:59:00 -2542.571776 19.809077 BFGS: 178 12:59:01 -2542.212451 19.766774 BFGS: 179 12:59:01 -2541.856026 19.724727 BFGS: 180 12:59:02 -2541.508652 19.682763 BFGS: 181 12:59:02 -2541.175943 19.640865 BFGS: 182 12:59:03 -2540.841518 19.599146 BFGS: 183 12:59:03 -2540.516463 19.557514 BFGS: 184 12:59:03 -2540.200430 19.515871 BFGS: 185 12:59:04 -2539.891076 19.474394 BFGS: 186 12:59:04 -2539.588273 19.432928 BFGS: 187 12:59:04 -2539.291452 19.391543 BFGS: 188 12:59:05 -2538.995400 19.350357 BFGS: 189 12:59:05 -2538.699582 19.309246 BFGS: 190 12:59:05 -2538.420247 19.268067 BFGS: 191 12:59:06 -2538.141061 19.227080 BFGS: 192 12:59:06 -2537.872495 19.186032 BFGS: 193 12:59:06 -2537.603563 19.145175 BFGS: 194 12:59:07 -2537.339297 19.104347 BFGS: 195 12:59:07 -2537.079857 19.063494 BFGS: 196 12:59:07 -2536.830066 19.022700 BFGS: 197 12:59:08 -2536.584180 18.981946 BFGS: 198 12:59:08 -2536.336665 18.941301 BFGS: 199 12:59:09 -2536.092349 18.900759 BFGS: 200 12:59:09 -2535.851725 18.860227 BFGS: 201 12:59:10 -2535.613773 18.819809 BFGS: 202 12:59:10 -2535.378544 18.779453 BFGS: 203 12:59:11 -2535.143329 18.739182 BFGS: 204 12:59:11 -2534.912571 18.698914 BFGS: 205 12:59:11 -2534.689431 18.658634 BFGS: 206 12:59:11 -2534.467755 18.618405 BFGS: 207 12:59:12 -2534.242232 18.578343 BFGS: 208 12:59:12 -2534.017517 18.538311 BFGS: 209 12:59:12 -2533.799102 18.498216 BFGS: 210 12:59:13 -2533.575574 18.458232 BFGS: 211 12:59:13 -2533.363618 18.418101 BFGS: 212 12:59:14 -2533.146199 18.378120 BFGS: 213 12:59:14 -2532.928791 18.338173 BFGS: 214 12:59:15 -2532.702399 18.298347 BFGS: 215 12:59:15 -2532.467240 18.258696 BFGS: 216 12:59:16 -2532.247660 18.218832 BFGS: 217 12:59:16 -2532.023969 18.179044 BFGS: 218 12:59:17 -2531.796090 18.139284 BFGS: 219 12:59:18 -2531.571951 18.099477 BFGS: 220 12:59:18 -2531.326607 18.060050 BFGS: 221 12:59:19 -2531.092969 18.020303 BFGS: 222 12:59:19 -2530.851252 17.980676 BFGS: 223 12:59:20 -2530.612345 17.941006 BFGS: 224 12:59:21 -2530.375881 17.901262 BFGS: 225 12:59:21 -2530.130496 17.861543 BFGS: 226 12:59:22 -2529.876138 17.821933 BFGS: 227 12:59:22 -2529.623583 17.782296 BFGS: 228 12:59:23 -2529.355811 17.742818 BFGS: 229 12:59:23 -2529.094715 17.703149 BFGS: 230 12:59:24 -2528.837309 17.663402 BFGS: 231 12:59:24 -2528.572276 17.623670 BFGS: 232 12:59:25 -2528.302059 17.583937 BFGS: 233 12:59:25 -2528.026399 17.544203 BFGS: 234 12:59:25 -2527.744814 17.504468 BFGS: 235 12:59:26 -2527.452448 17.464748 BFGS: 236 12:59:26 -2527.153396 17.425104 BFGS: 237 12:59:26 -2526.853387 17.385364 BFGS: 238 12:59:27 -2526.536026 17.345780 BFGS: 239 12:59:27 -2526.222583 17.306035 BFGS: 240 12:59:28 -2525.901776 17.266293 BFGS: 241 12:59:28 -2525.573794 17.226553 BFGS: 242 12:59:29 -2525.232907 17.186914 BFGS: 243 12:59:29 -2524.889093 17.147183 BFGS: 244 12:59:30 -2524.537473 17.107460 BFGS: 245 12:59:30 -2524.166671 17.067881 BFGS: 246 12:59:30 -2523.787186 17.028406 BFGS: 247 12:59:31 -2523.409827 16.988723 BFGS: 248 12:59:32 -2523.023623 16.949058 BFGS: 249 12:59:32 -2522.627897 16.909417 BFGS: 250 12:59:32 -2522.225900 16.869786 BFGS: 251 12:59:32 -2521.805991 16.830324 BFGS: 252 12:59:33 -2521.381811 16.790770 BFGS: 253 12:59:33 -2520.936887 16.751408 BFGS: 254 12:59:33 -2520.487146 16.712008 BFGS: 255 12:59:33 -2520.032578 16.672572 BFGS: 256 12:59:34 -2519.545886 16.633469 BFGS: 257 12:59:34 -2519.059255 16.594263 BFGS: 258 12:59:35 -2518.567254 16.554992 BFGS: 259 12:59:35 -2518.069970 16.515771 BFGS: 260 12:59:35 -2517.537108 16.476894 BFGS: 261 12:59:36 -2517.012297 16.437893 BFGS: 262 12:59:36 -2516.470917 16.398876 BFGS: 263 12:59:36 -2515.923711 16.360012 BFGS: 264 12:59:37 -2515.365009 16.321268 BFGS: 265 12:59:37 -2514.800440 16.282490 BFGS: 266 12:59:38 -2514.213259 16.243978 BFGS: 267 12:59:38 -2513.614630 16.205607 BFGS: 268 12:59:38 -2513.016418 16.167189 BFGS: 269 12:59:39 -2512.402541 16.129023 BFGS: 270 12:59:39 -2511.784091 16.090980 BFGS: 271 12:59:39 -2511.149946 16.053224 BFGS: 272 12:59:39 -2510.500125 16.015727 BFGS: 273 12:59:40 -2509.851186 15.978261 BFGS: 274 12:59:40 -2509.192477 15.940991 BFGS: 275 12:59:40 -2508.524274 15.903919 BFGS: 276 12:59:40 -2507.837735 15.867212 BFGS: 277 12:59:41 -2507.150175 15.830536 BFGS: 278 12:59:41 -2506.453206 15.794062 BFGS: 279 12:59:41 -2505.736109 15.757981 BFGS: 280 12:59:41 -2505.012616 15.722049 BFGS: 281 12:59:41 -2504.277614 15.686356 BFGS: 282 12:59:42 -2503.539451 15.650687 BFGS: 283 12:59:42 -2502.792825 15.615329 BFGS: 284 12:59:42 -2502.043247 15.580060 BFGS: 285 12:59:42 -2501.285823 15.544989 BFGS: 286 12:59:42 -2500.520248 15.510117 BFGS: 287 12:59:43 -2499.741434 15.475553 BFGS: 288 12:59:43 -2498.949714 15.441233 BFGS: 289 12:59:43 -2498.161414 15.406944 BFGS: 290 12:59:44 -2497.360975 15.372964 BFGS: 291 12:59:44 -2496.548178 15.339127 BFGS: 292 12:59:44 -2495.734441 15.305447 BFGS: 293 12:59:44 -2494.919600 15.271924 BFGS: 294 12:59:44 -2494.098996 15.238584 BFGS: 295 12:59:45 -2493.272414 15.205429 BFGS: 296 12:59:45 -2492.440340 15.172455 BFGS: 297 12:59:45 -2491.597118 15.139782 BFGS: 298 12:59:46 -2490.754455 15.107164 BFGS: 299 12:59:46 -2489.901418 15.077746 BFGS: 300 12:59:46 -2489.043861 15.058556 BFGS: 301 12:59:46 -2488.187348 15.039207 BFGS: 302 12:59:47 -2487.326672 15.019913 BFGS: 303 12:59:47 -2486.453734 15.000866 BFGS: 304 12:59:47 -2485.584677 14.868242 BFGS: 305 12:59:48 -2484.708974 14.719288 BFGS: 306 12:59:48 -2483.849832 14.700561 BFGS: 307 12:59:48 -2482.980781 14.681974 BFGS: 308 12:59:49 -2482.110347 14.663266 BFGS: 309 12:59:49 -2481.238951 14.644566 BFGS: 310 12:59:49 -2480.364521 14.625702 BFGS: 311 12:59:49 -2479.488785 14.848342 BFGS: 312 12:59:50 -2478.592135 14.588120 BFGS: 313 12:59:50 -2477.716634 14.569319 BFGS: 314 12:59:51 -2476.832499 14.550649 BFGS: 315 12:59:51 -2475.951169 14.531859 BFGS: 316 12:59:51 -2475.062033 14.513082 BFGS: 317 12:59:52 -2474.176654 14.494308 BFGS: 318 12:59:53 -2473.283875 14.475545 BFGS: 319 12:59:53 -2472.395199 14.456792 BFGS: 320 12:59:53 -2471.505471 14.438043 BFGS: 321 12:59:54 -2470.609304 14.419315 BFGS: 322 12:59:54 -2469.717846 14.400574 BFGS: 323 12:59:55 -2468.825931 14.381829 BFGS: 324 12:59:55 -2467.928031 14.363309 BFGS: 325 12:59:56 -2467.029775 14.344578 BFGS: 326 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-1491.771035 1.120068 BFGS: 1858 13:08:08 -1491.372206 1.121483 BFGS: 1859 13:08:09 -1490.973684 1.122887 BFGS: 1860 13:08:09 -1490.575468 1.124286 BFGS: 1861 13:08:09 -1490.177532 1.125674 BFGS: 1862 13:08:10 -1489.777395 1.126907 BFGS: 1863 13:08:10 -1489.389449 1.128349 BFGS: 1864 13:08:10 -1489.001762 1.129771 BFGS: 1865 13:08:11 -1488.614295 1.131171 BFGS: 1866 13:08:11 -1488.227072 1.132552 BFGS: 1867 13:08:12 -1487.840110 1.133912 BFGS: 1868 13:08:12 -1487.453378 1.135254 BFGS: 1869 13:08:12 -1487.066948 1.136576 BFGS: 1870 13:08:13 -1486.680762 1.137881 BFGS: 1871 13:08:13 -1486.297234 1.139315 BFGS: 1872 13:08:14 -1485.915104 1.140360 BFGS: 1873 13:08:15 -1485.543972 1.141567 BFGS: 1874 13:08:15 -1485.172967 1.142754 BFGS: 1875 13:08:16 -1484.802178 1.143918 BFGS: 1876 13:08:16 -1484.431472 1.145059 BFGS: 1877 13:08:16 -1484.061000 1.146177 BFGS: 1878 13:08:17 -1483.692947 1.147417 BFGS: 1879 13:08:17 -1483.325455 1.148196 BFGS: 1880 13:08:17 -1482.968022 1.149107 BFGS: 1881 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Maximum force component: 1.3486988076114576e-08 eV/Angstrom Maximum stress component: 9.145210380126433e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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 = [[7.29720830e-32 0.00000000e+00 1.79915758e-31] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.75556647e-32 1.36456298e-01 8.63442209e-01] [4.04512312e-33 8.63543702e-01 8.63442209e-01] [3.63543702e-01 5.00000000e-01 3.63442209e-01] [6.36456298e-01 5.00000000e-01 3.63442209e-01] [5.00000000e-01 6.36456298e-01 6.36557791e-01] [5.00000000e-01 3.63543702e-01 6.36557791e-01] [1.36456298e-01 1.26796779e-31 1.36557791e-01] [8.63543702e-01 0.00000000e+00 1.36557791e-01] [0.00000000e+00 3.80180486e-01 8.10928473e-01] [1.79097913e-32 6.19819514e-01 8.10928473e-01] [1.19819514e-01 5.00000000e-01 3.10928473e-01] [8.80180486e-01 5.00000000e-01 3.10928473e-01] [5.00000000e-01 8.80180486e-01 6.89071527e-01] [5.00000000e-01 1.19819514e-01 6.89071527e-01] [3.80180486e-01 1.13047731e-31 1.89071527e-01] [6.19819514e-01 1.73136164e-32 1.89071527e-01] [5.40262815e-33 3.77342044e-01 6.28447261e-01] [6.60413804e-32 6.22657956e-01 6.28447261e-01] [1.22657956e-01 5.00000000e-01 1.28447261e-01] [8.77342044e-01 5.00000000e-01 1.28447261e-01] [5.00000000e-01 8.77342044e-01 8.71552739e-01] [5.00000000e-01 1.22657956e-01 8.71552739e-01] [3.77342044e-01 4.27748171e-32 3.71552739e-01] [6.22657956e-01 7.12913618e-32 3.71552739e-01] [4.28333365e-32 1.52440839e-01 5.41465036e-01] [0.00000000e+00 8.47559161e-01 5.41465036e-01] [3.47559161e-01 5.00000000e-01 4.14650359e-02] [6.52440839e-01 5.00000000e-01 4.14650359e-02] [5.00000000e-01 6.52440839e-01 9.58534964e-01] [5.00000000e-01 3.47559161e-01 9.58534964e-01] [1.52440839e-01 0.00000000e+00 4.58534964e-01] [8.47559161e-01 0.00000000e+00 4.58534964e-01] [0.00000000e+00 1.33674989e-01 7.26780012e-01] [1.32563798e-32 8.66325011e-01 7.26780012e-01] [3.66325011e-01 5.00000000e-01 2.26780012e-01] [6.33674989e-01 5.00000000e-01 2.26780012e-01] [5.00000000e-01 6.33674989e-01 7.73219988e-01] [5.00000000e-01 3.66325011e-01 7.73219988e-01] [1.33674989e-01 1.21195315e-31 2.73219988e-01] [8.66325011e-01 2.64796487e-32 2.73219988e-01] [3.71415587e-01 2.66343877e-01 4.25630095e-01] [6.28584413e-01 7.33656123e-01 4.25630095e-01] [2.33656123e-01 8.71415587e-01 9.25630095e-01] [7.66343877e-01 1.28584413e-01 9.25630095e-01] [1.28584413e-01 7.66343877e-01 7.43699054e-02] [8.71415587e-01 2.33656123e-01 7.43699054e-02] [2.66343877e-01 3.71415587e-01 5.74369905e-01] [7.33656123e-01 6.28584413e-01 5.74369905e-01] [1.28584413e-01 2.33656123e-01 7.43699054e-02] [8.71415587e-01 7.66343877e-01 7.43699054e-02] [2.66343877e-01 6.28584413e-01 5.74369905e-01] [7.33656123e-01 3.71415587e-01 5.74369905e-01] [3.71415587e-01 7.33656123e-01 4.25630095e-01] [6.28584413e-01 2.66343877e-01 4.25630095e-01] [2.33656123e-01 1.28584413e-01 9.25630095e-01] [7.66343877e-01 8.71415587e-01 9.25630095e-01] [2.01368984e-01 1.25080058e-01 6.38237958e-01] [7.98631016e-01 8.74919942e-01 6.38237958e-01] [3.74919942e-01 7.01368984e-01 1.38237958e-01] [6.25080058e-01 2.98631016e-01 1.38237958e-01] [2.98631016e-01 6.25080058e-01 8.61762042e-01] [7.01368984e-01 3.74919942e-01 8.61762042e-01] [1.25080058e-01 2.01368984e-01 3.61762042e-01] [8.74919942e-01 7.98631016e-01 3.61762042e-01] [2.98631016e-01 3.74919942e-01 8.61762042e-01] [7.01368984e-01 6.25080058e-01 8.61762042e-01] [1.25080058e-01 7.98631016e-01 3.61762042e-01] [8.74919942e-01 2.01368984e-01 3.61762042e-01] [2.01368984e-01 8.74919942e-01 6.38237958e-01] [7.98631016e-01 1.25080058e-01 6.38237958e-01] [3.74919942e-01 2.98631016e-01 1.38237958e-01] [6.25080058e-01 7.01368984e-01 1.38237958e-01] [2.78475261e-01 1.25450327e-01 7.79648935e-01] [7.21524739e-01 8.74549673e-01 7.79648935e-01] [3.74549673e-01 7.78475261e-01 2.79648935e-01] [6.25450327e-01 2.21524739e-01 2.79648935e-01] [2.21524739e-01 6.25450327e-01 7.20351065e-01] [7.78475261e-01 3.74549673e-01 7.20351065e-01] [1.25450327e-01 2.78475261e-01 2.20351065e-01] [8.74549673e-01 7.21524739e-01 2.20351065e-01] [2.21524739e-01 3.74549673e-01 7.20351065e-01] [7.78475261e-01 6.25450327e-01 7.20351065e-01] [1.25450327e-01 7.21524739e-01 2.20351065e-01] [8.74549673e-01 2.78475261e-01 2.20351065e-01] [2.78475261e-01 8.74549673e-01 7.79648935e-01] [7.21524739e-01 1.25450327e-01 7.79648935e-01] [3.74549673e-01 2.21524739e-01 2.79648935e-01] [6.25450327e-01 7.78475261e-01 2.79648935e-01] [1.25552022e-01 3.74126032e-01 4.62726608e-01] [8.74447978e-01 6.25873968e-01 4.62726608e-01] [1.25873968e-01 6.25552022e-01 9.62726608e-01] [8.74126032e-01 3.74447978e-01 9.62726608e-01] [3.74447978e-01 8.74126032e-01 3.72733924e-02] [6.25552022e-01 1.25873968e-01 3.72733924e-02] [3.74126032e-01 1.25552022e-01 5.37273392e-01] [6.25873968e-01 8.74447978e-01 5.37273392e-01] [3.74447978e-01 1.25873968e-01 3.72733924e-02] [6.25552022e-01 8.74126032e-01 3.72733924e-02] [3.74126032e-01 8.74447978e-01 5.37273392e-01] [6.25873968e-01 1.25552022e-01 5.37273392e-01] [1.25552022e-01 6.25873968e-01 4.62726608e-01] [8.74447978e-01 3.74126032e-01 4.62726608e-01] [1.25873968e-01 3.74447978e-01 9.62726608e-01] [8.74126032e-01 6.25552022e-01 9.62726608e-01]] cellpar = Cell([[24.205362156056943, -1.6597899363806232e-37, -1.2875934586964665e-36], [-6.648567932963101e-36, 24.205362156056946, -2.5623373048870894e-16], [-4.628927800368487e-36, -7.58078289860198e-16, 45.1768792372791]]) forces = [[-2.13687827e-67 1.19341649e-30 -1.11369606e-30] [ 3.27799707e-67 -1.19341649e-30 1.26332983e-47] [-5.96708247e-31 3.10066642e-09 9.46727469e-09] [-1.18368482e-46 -3.10066642e-09 9.46727469e-09] [-3.10066642e-09 -1.58863019e-25 9.46727469e-09] [ 3.10066642e-09 -1.58863019e-25 9.46727469e-09] [-1.19341649e-30 3.10066642e-09 -9.46727469e-09] [ 2.98354123e-31 -3.10066642e-09 -9.46727469e-09] [ 3.10066642e-09 1.58863914e-25 -9.46727469e-09] [-3.10066642e-09 1.58862422e-25 -9.46727469e-09] [ 2.38683299e-30 1.65354399e-10 -2.63917838e-09] [-1.19341649e-30 -1.65354399e-10 -2.63917838e-09] [-1.65354399e-10 4.42883993e-26 -2.63917838e-09] [ 1.65354399e-10 4.42860124e-26 -2.63917838e-09] [-1.19341649e-30 1.65354399e-10 2.63917838e-09] [-3.58024948e-30 -1.65354399e-10 2.63917838e-09] [ 1.65354399e-10 -4.42866091e-26 2.63917838e-09] [-1.65354399e-10 -4.42854157e-26 2.63917838e-09] [-4.67131613e-46 1.82981316e-09 -3.46169185e-10] [-2.98354123e-31 -1.82981316e-09 -3.46169185e-10] [-1.82981316e-09 5.80760410e-27 -3.46169185e-10] [ 1.82981316e-09 5.80999094e-27 -3.46169185e-10] [-5.38070208e-46 1.82981316e-09 3.46169185e-10] [ 4.67131613e-46 -1.82981316e-09 3.46169185e-10] [ 1.82981316e-09 -5.80879752e-27 3.46169185e-10] [-1.82981316e-09 -5.80760410e-27 3.46169185e-10] [-5.07135496e-47 2.74633348e-10 -2.41268328e-10] [ 5.96708247e-31 -2.74633348e-10 -2.41268328e-10] [-2.74633348e-10 4.04734391e-27 -2.41268328e-10] [ 2.74633348e-10 4.04615049e-27 -2.41268328e-10] [ 5.96708247e-31 2.74633348e-10 2.41268328e-10] [-2.01389033e-30 -2.74633348e-10 2.41268328e-10] [ 2.74633348e-10 -4.04853732e-27 2.41268328e-10] [-2.74633348e-10 -4.04615049e-27 2.41268328e-10] [ 2.98354123e-31 -6.71860091e-10 -1.02443319e-08] [ 2.98354123e-31 6.71860091e-10 -1.02443319e-08] [ 6.71860091e-10 1.71902215e-25 -1.02443319e-08] [-6.71860091e-10 1.71902215e-25 -1.02443319e-08] [-3.72942654e-32 -6.71860091e-10 1.02443319e-08] [ 6.71296778e-31 6.71860091e-10 1.02443319e-08] [-6.71860091e-10 -1.71901022e-25 1.02443319e-08] [ 6.71860091e-10 -1.71901022e-25 1.02443319e-08] [-4.42503688e-11 2.50834104e-09 1.34869881e-08] [ 4.42503688e-11 -2.50834104e-09 1.34869881e-08] [-2.50834104e-09 -4.42503688e-11 1.34869881e-08] [ 2.50834104e-09 4.42503688e-11 1.34869881e-08] [ 4.42503688e-11 2.50834104e-09 -1.34869881e-08] [-4.42503688e-11 -2.50834104e-09 -1.34869881e-08] [ 2.50834104e-09 -4.42503688e-11 -1.34869881e-08] [-2.50834104e-09 4.42503688e-11 -1.34869881e-08] [ 4.42503688e-11 -2.50834104e-09 -1.34869881e-08] [-4.42503688e-11 2.50834104e-09 -1.34869881e-08] [ 2.50834104e-09 4.42503688e-11 -1.34869881e-08] [-2.50834104e-09 -4.42503688e-11 -1.34869881e-08] [-4.42503688e-11 -2.50834104e-09 1.34869881e-08] [ 4.42503688e-11 2.50834104e-09 1.34869881e-08] [-2.50834104e-09 4.42503688e-11 1.34869881e-08] [ 2.50834104e-09 -4.42503688e-11 1.34869881e-08] [-4.34226276e-11 -1.51865284e-09 -2.80324709e-09] [ 4.34226276e-11 1.51865284e-09 -2.80324709e-09] [ 1.51865284e-09 -4.34226276e-11 -2.80324709e-09] [-1.51865284e-09 4.34226276e-11 -2.80324709e-09] [ 4.34226276e-11 -1.51865284e-09 2.80324709e-09] [-4.34226276e-11 1.51865284e-09 2.80324709e-09] [-1.51865284e-09 -4.34226276e-11 2.80324709e-09] [ 1.51865284e-09 4.34226276e-11 2.80324709e-09] [ 4.34226276e-11 1.51865284e-09 2.80324709e-09] [-4.34226276e-11 -1.51865284e-09 2.80324709e-09] [-1.51865284e-09 4.34226276e-11 2.80324709e-09] [ 1.51865284e-09 -4.34226276e-11 2.80324709e-09] [-4.34226276e-11 1.51865284e-09 -2.80324709e-09] [ 4.34226276e-11 -1.51865284e-09 -2.80324709e-09] [ 1.51865284e-09 4.34226276e-11 -2.80324709e-09] [-1.51865284e-09 -4.34226276e-11 -2.80324709e-09] [ 2.59430018e-09 -1.49307919e-09 -1.15058699e-08] [-2.59430018e-09 1.49307919e-09 -1.15058699e-08] [ 1.49307919e-09 2.59430018e-09 -1.15058699e-08] [-1.49307919e-09 -2.59430018e-09 -1.15058699e-08] [-2.59430018e-09 -1.49307919e-09 1.15058699e-08] [ 2.59430018e-09 1.49307919e-09 1.15058699e-08] [-1.49307919e-09 2.59430018e-09 1.15058699e-08] [ 1.49307919e-09 -2.59430018e-09 1.15058699e-08] [-2.59430018e-09 1.49307919e-09 1.15058699e-08] [ 2.59430018e-09 -1.49307919e-09 1.15058699e-08] [-1.49307919e-09 -2.59430018e-09 1.15058699e-08] [ 1.49307919e-09 2.59430018e-09 1.15058699e-08] [ 2.59430018e-09 1.49307919e-09 -1.15058699e-08] [-2.59430018e-09 -1.49307919e-09 -1.15058699e-08] [ 1.49307919e-09 -2.59430018e-09 -1.15058699e-08] [-1.49307919e-09 2.59430018e-09 -1.15058699e-08] [ 7.00578108e-10 -5.21975142e-10 1.61018652e-09] [-7.00578108e-10 5.21975142e-10 1.61018652e-09] [ 5.21975142e-10 7.00578108e-10 1.61018652e-09] [-5.21975142e-10 -7.00578108e-10 1.61018652e-09] [-7.00578108e-10 -5.21975142e-10 -1.61018652e-09] [ 7.00578108e-10 5.21975142e-10 -1.61018652e-09] [-5.21975142e-10 7.00578108e-10 -1.61018652e-09] [ 5.21975142e-10 -7.00578108e-10 -1.61018652e-09] [-7.00578108e-10 5.21975142e-10 -1.61018652e-09] [ 7.00578108e-10 -5.21975142e-10 -1.61018652e-09] [-5.21975142e-10 -7.00578108e-10 -1.61018652e-09] [ 5.21975142e-10 7.00578108e-10 -1.61018652e-09] [ 7.00578108e-10 5.21975142e-10 1.61018652e-09] [-7.00578108e-10 -5.21975142e-10 1.61018652e-09] [ 5.21975142e-10 -7.00578108e-10 1.61018652e-09] [-5.21975142e-10 7.00578108e-10 1.61018652e-09]] stress = [-7.10804828e-12 -7.10804828e-12 -9.14521038e-11 -3.59196581e-26 3.60697080e-34 1.38781351e-49] energy per atom = -11.929198535539944 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0