element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 09:39:12 -437.907184 2.758501 BFGS: 1 09:39:13 -439.333838 1.638400 BFGS: 2 09:39:14 -440.213322 0.476060 BFGS: 3 09:39:15 -440.358347 0.357812 BFGS: 4 09:39:16 -440.469971 0.334256 BFGS: 5 09:39:17 -440.627102 0.317012 BFGS: 6 09:39:18 -440.716224 0.320259 BFGS: 7 09:39:19 -440.770596 0.328085 BFGS: 8 09:39:20 -440.811018 0.329668 BFGS: 9 09:39:21 -440.849216 0.320443 BFGS: 10 09:39:23 -440.878398 0.302863 BFGS: 11 09:39:24 -440.901462 0.284335 BFGS: 12 09:39:24 -440.924599 0.268102 BFGS: 13 09:39:25 -440.950949 0.256217 BFGS: 14 09:39:27 -440.977042 0.252305 BFGS: 15 09:39:28 -441.001381 0.254472 BFGS: 16 09:39:29 -441.024871 0.257780 BFGS: 17 09:39:30 -441.047816 0.258501 BFGS: 18 09:39:30 -441.069885 0.255872 BFGS: 19 09:39:31 -441.090423 0.250432 BFGS: 20 09:39:32 -441.108867 0.242935 BFGS: 21 09:39:33 -441.125047 0.234081 BFGS: 22 09:39:35 -441.139265 0.224465 BFGS: 23 09:39:36 -441.152161 0.214574 BFGS: 24 09:39:37 -441.164440 0.204785 BFGS: 25 09:39:37 -441.176635 0.195373 BFGS: 26 09:39:38 -441.189006 0.186521 BFGS: 27 09:39:39 -441.201551 0.178352 BFGS: 28 09:39:40 -441.214085 0.170947 BFGS: 29 09:39:41 -441.226322 0.164358 BFGS: 30 09:39:41 -441.238019 0.158600 BFGS: 31 09:39:42 -441.249142 0.153620 BFGS: 32 09:39:42 -441.260030 0.149235 BFGS: 33 09:39:43 -441.271269 0.145069 BFGS: 34 09:39:44 -441.283188 0.140630 BFGS: 35 09:39:45 -441.295532 0.135553 BFGS: 36 09:39:47 -441.307740 0.136570 BFGS: 37 09:39:47 -441.319357 0.139963 BFGS: 38 09:39:48 -441.330194 0.136459 BFGS: 39 09:39:48 -441.340259 0.127990 BFGS: 40 09:39:49 -441.349644 0.116138 BFGS: 41 09:39:50 -441.358455 0.102077 BFGS: 42 09:39:50 -441.366777 0.088752 BFGS: 43 09:39:51 -441.374667 0.082058 BFGS: 44 09:39:51 -441.382156 0.075549 BFGS: 45 09:39:52 -441.389257 0.069249 BFGS: 46 09:39:52 -441.395967 0.063176 BFGS: 47 09:39:53 -441.402278 0.058494 BFGS: 48 09:39:54 -441.408175 0.058035 BFGS: 49 09:39:55 -441.413651 0.056856 BFGS: 50 09:39:55 -441.418717 0.052369 BFGS: 51 09:39:56 -441.423439 0.045873 BFGS: 52 09:39:57 -441.427387 0.045672 BFGS: 53 09:39:58 -441.430516 0.038067 BFGS: 54 09:39:59 -441.433655 0.040840 BFGS: 55 09:40:00 -441.435143 0.042876 BFGS: 56 09:40:01 -441.436291 0.042605 BFGS: 57 09:40:02 -441.437502 0.039754 BFGS: 58 09:40:03 -441.438744 0.034635 BFGS: 59 09:40:04 -441.439727 0.035277 BFGS: 60 09:40:04 -441.440530 0.036236 BFGS: 61 09:40:05 -441.441267 0.035544 BFGS: 62 09:40:06 -441.441872 0.033497 BFGS: 63 09:40:06 -441.442286 0.031396 BFGS: 64 09:40:07 -441.442635 0.032342 BFGS: 65 09:40:07 -441.443074 0.032731 BFGS: 66 09:40:08 -441.443629 0.031464 BFGS: 67 09:40:09 -441.444183 0.030417 BFGS: 68 09:40:09 -441.444667 0.031710 BFGS: 69 09:40:10 -441.445183 0.032524 BFGS: 70 09:40:11 -441.445884 0.032398 BFGS: 71 09:40:11 -441.446760 0.030756 BFGS: 72 09:40:12 -441.447637 0.027907 BFGS: 73 09:40:12 -441.448443 0.025898 BFGS: 74 09:40:13 -441.449336 0.027094 BFGS: 75 09:40:14 -441.450458 0.026409 BFGS: 76 09:40:14 -441.451641 0.024339 BFGS: 77 09:40:15 -441.452585 0.024989 BFGS: 78 09:40:16 -441.453444 0.022002 BFGS: 79 09:40:16 -441.454445 0.022707 BFGS: 80 09:40:17 -441.455982 0.028984 BFGS: 81 09:40:18 -441.457910 0.031775 BFGS: 82 09:40:19 -441.459670 0.034419 BFGS: 83 09:40:20 -441.461266 0.035726 BFGS: 84 09:40:21 -441.462538 0.029489 BFGS: 85 09:40:21 -441.463811 0.024763 BFGS: 86 09:40:22 -441.464817 0.025519 BFGS: 87 09:40:23 -441.465595 0.020084 BFGS: 88 09:40:24 -441.466229 0.016665 BFGS: 89 09:40:25 -441.466786 0.015585 BFGS: 90 09:40:26 -441.467203 0.013874 BFGS: 91 09:40:26 -441.467504 0.014491 BFGS: 92 09:40:27 -441.467780 0.012677 BFGS: 93 09:40:27 -441.468082 0.011886 BFGS: 94 09:40:28 -441.468356 0.011177 BFGS: 95 09:40:28 -441.468550 0.010565 BFGS: 96 09:40:29 -441.468692 0.008928 BFGS: 97 09:40:30 -441.468829 0.006958 BFGS: 98 09:40:30 -441.468959 0.007024 BFGS: 99 09:40:31 -441.469051 0.006497 BFGS: 100 09:40:32 -441.469103 0.005069 BFGS: 101 09:40:33 -441.469138 0.004474 BFGS: 102 09:40:34 -441.469169 0.003672 BFGS: 103 09:40:35 -441.469197 0.003510 BFGS: 104 09:40:36 -441.469223 0.003747 BFGS: 105 09:40:37 -441.469247 0.003939 BFGS: 106 09:40:38 -441.469268 0.003569 BFGS: 107 09:40:38 -441.469284 0.002776 BFGS: 108 09:40:39 -441.469296 0.002658 BFGS: 109 09:40:39 -441.469305 0.002745 BFGS: 110 09:40:40 -441.469313 0.002745 BFGS: 111 09:40:40 -441.469320 0.002680 BFGS: 112 09:40:41 -441.469327 0.002592 BFGS: 113 09:40:42 -441.469334 0.002646 BFGS: 114 09:40:42 -441.469339 0.002669 BFGS: 115 09:40:43 -441.469343 0.002615 BFGS: 116 09:40:43 -441.469346 0.002565 BFGS: 117 09:40:44 -441.469349 0.002560 BFGS: 118 09:40:45 -441.469352 0.002516 BFGS: 119 09:40:45 -441.469355 0.002445 BFGS: 120 09:40:45 -441.469358 0.002400 BFGS: 121 09:40:47 -441.469360 0.002397 BFGS: 122 09:40:48 -441.469362 0.002369 BFGS: 123 09:40:48 -441.469363 0.002375 BFGS: 124 09:40:49 -441.469365 0.002400 BFGS: 125 09:40:49 -441.469367 0.002398 BFGS: 126 09:40:50 -441.469369 0.002344 BFGS: 127 09:40:50 -441.469372 0.002238 BFGS: 128 09:40:51 -441.469374 0.002202 BFGS: 129 09:40:52 -441.469377 0.002215 BFGS: 130 09:40:52 -441.469382 0.002182 BFGS: 131 09:40:52 -441.469388 0.002051 BFGS: 132 09:40:53 -441.469396 0.002039 BFGS: 133 09:40:53 -441.469404 0.002024 BFGS: 134 09:40:54 -441.469413 0.001871 BFGS: 135 09:40:54 -441.469422 0.002095 BFGS: 136 09:40:55 -441.469430 0.002088 BFGS: 137 09:40:55 -441.469437 0.001751 BFGS: 138 09:40:56 -441.469442 0.001692 BFGS: 139 09:40:58 -441.469447 0.001411 BFGS: 140 09:41:00 -441.469451 0.001593 BFGS: 141 09:41:01 -441.469455 0.001635 BFGS: 142 09:41:01 -441.469458 0.001415 BFGS: 143 09:41:02 -441.469460 0.001152 BFGS: 144 09:41:02 -441.469463 0.000983 BFGS: 145 09:41:03 -441.469464 0.000793 BFGS: 146 09:41:04 -441.469466 0.000836 BFGS: 147 09:41:04 -441.469467 0.000712 BFGS: 148 09:41:05 -441.469467 0.000591 BFGS: 149 09:41:06 -441.469468 0.000519 BFGS: 150 09:41:07 -441.469469 0.000579 BFGS: 151 09:41:08 -441.469469 0.000621 BFGS: 152 09:41:08 -441.469470 0.000522 BFGS: 153 09:41:09 -441.469470 0.000395 BFGS: 154 09:41:10 -441.469470 0.000391 BFGS: 155 09:41:11 -441.469471 0.000313 BFGS: 156 09:41:12 -441.469471 0.000209 BFGS: 157 09:41:13 -441.469471 0.000195 BFGS: 158 09:41:13 -441.469471 0.000167 BFGS: 159 09:41:14 -441.469471 0.000125 BFGS: 160 09:41:15 -441.469471 0.000081 BFGS: 161 09:41:16 -441.469471 0.000069 BFGS: 162 09:41:16 -441.469471 0.000075 BFGS: 163 09:41:17 -441.469471 0.000059 BFGS: 164 09:41:17 -441.469471 0.000049 BFGS: 165 09:41:17 -441.469471 0.000032 BFGS: 166 09:41:18 -441.469471 0.000022 BFGS: 167 09:41:18 -441.469471 0.000022 BFGS: 168 09:41:19 -441.469471 0.000022 BFGS: 169 09:41:19 -441.469471 0.000023 BFGS: 170 09:41:20 -441.469471 0.000022 BFGS: 171 09:41:21 -441.469471 0.000022 BFGS: 172 09:41:21 -441.469471 0.000022 BFGS: 173 09:41:22 -441.469471 0.000022 BFGS: 174 09:41:22 -441.469471 0.000022 BFGS: 175 09:41:23 -441.469471 0.000022 BFGS: 176 09:41:23 -441.469471 0.000022 BFGS: 177 09:41:23 -441.469471 0.000022 BFGS: 178 09:41:24 -441.469471 0.000021 BFGS: 179 09:41:24 -441.469471 0.000021 BFGS: 180 09:41:26 -441.469471 0.000021 BFGS: 181 09:41:27 -441.469471 0.000020 BFGS: 182 09:41:27 -441.469471 0.000020 BFGS: 183 09:41:27 -441.469471 0.000019 BFGS: 184 09:41:28 -441.469471 0.000019 BFGS: 185 09:41:29 -441.469471 0.000019 BFGS: 186 09:41:29 -441.469471 0.000019 BFGS: 187 09:41:30 -441.469471 0.000018 BFGS: 188 09:41:31 -441.469471 0.000026 BFGS: 189 09:41:31 -441.469471 0.000036 BFGS: 190 09:41:32 -441.469471 0.000035 BFGS: 191 09:41:34 -441.469471 0.000023 BFGS: 192 09:41:34 -441.469471 0.000013 BFGS: 193 09:41:35 -441.469471 0.000010 BFGS: 194 09:41:35 -441.469471 0.000010 BFGS: 195 09:41:36 -441.469471 0.000010 BFGS: 196 09:41:36 -441.469471 0.000009 BFGS: 197 09:41:37 -441.469471 0.000006 BFGS: 198 09:41:38 -441.469471 0.000006 BFGS: 199 09:41:38 -441.469471 0.000005 BFGS: 200 09:41:39 -441.469471 0.000004 BFGS: 201 09:41:39 -441.469471 0.000003 BFGS: 202 09:41:40 -441.469471 0.000003 BFGS: 203 09:41:40 -441.469471 0.000003 BFGS: 204 09:41:40 -441.469471 0.000002 BFGS: 205 09:41:41 -441.469471 0.000001 BFGS: 206 09:41:41 -441.469471 0.000001 BFGS: 207 09:41:42 -441.469471 0.000001 BFGS: 208 09:41:42 -441.469471 0.000001 BFGS: 209 09:41:42 -441.469471 0.000000 BFGS: 210 09:41:43 -441.469471 0.000000 BFGS: 211 09:41:43 -441.469471 0.000000 BFGS: 212 09:41:44 -441.469471 0.000000 BFGS: 213 09:41:44 -441.469471 0.000000 BFGS: 214 09:41:45 -441.469471 0.000000 BFGS: 215 09:41:45 -441.469471 0.000000 BFGS: 216 09:41:46 -441.469471 0.000000 BFGS: 217 09:41:46 -441.469471 0.000000 BFGS: 218 09:41:46 -441.469471 0.000000 BFGS: 219 09:41:47 -441.469471 0.000000 BFGS: 220 09:41:47 -441.469471 0.000000 BFGS: 221 09:41:47 -441.469471 0.000000 BFGS: 222 09:41:48 -441.469471 0.000000 BFGS: 223 09:41:48 -441.469471 0.000000 BFGS: 224 09:41:48 -441.469471 0.000000 BFGS: 225 09:41:48 -441.469471 0.000000 BFGS: 226 09:41:49 -441.469471 0.000000 BFGS: 227 09:41:49 -441.469471 0.000000 BFGS: 228 09:41:50 -441.469471 0.000000 BFGS: 229 09:41:50 -441.469471 0.000000 BFGS: 230 09:41:51 -441.469471 0.000000 BFGS: 231 09:41:51 -441.469471 0.000000 BFGS: 232 09:41:51 -441.469471 0.000000 BFGS: 233 09:41:52 -441.469471 0.000000 BFGS: 234 09:41:52 -441.469471 0.000000 BFGS: 235 09:41:53 -441.469471 0.000000 BFGS: 236 09:41:53 -441.469471 0.000000 BFGS: 237 09:41:53 -441.469471 0.000000 BFGS: 238 09:41:54 -441.469471 0.000000 BFGS: 239 09:41:54 -441.469471 0.000000 BFGS: 240 09:41:55 -441.469471 0.000000 BFGS: 241 09:41:55 -441.469471 0.000000 BFGS: 242 09:41:55 -441.469471 0.000000 BFGS: 243 09:41:56 -441.469471 0.000000 BFGS: 244 09:41:56 -441.469471 0.000000 BFGS: 245 09:41:56 -441.469471 0.000000 BFGS: 246 09:41:57 -441.469471 0.000000 Minimization converged after 246 steps. Maximum force component: 8.470716825744547e-09 eV/Angstrom Maximum stress component: 2.55518596049492e-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', '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 = [[1.51620653e-17 4.98972547e-01 2.50000000e-01] [5.00000000e-01 9.98972547e-01 2.50000000e-01] [0.00000000e+00 5.01027453e-01 7.50000000e-01] [5.00000000e-01 1.02745293e-03 7.50000000e-01] [3.13600670e-01 9.62812384e-01 6.02300810e-01] [6.86399330e-01 9.62812384e-01 8.97699190e-01] [8.13600670e-01 4.62812384e-01 6.02300810e-01] [1.86399330e-01 4.62812384e-01 8.97699190e-01] [6.86399330e-01 3.71876162e-02 3.97699190e-01] [3.13600670e-01 3.71876162e-02 1.02300810e-01] [1.86399330e-01 5.37187616e-01 3.97699190e-01] [8.13600670e-01 5.37187616e-01 1.02300810e-01] [1.47202631e-01 6.71487016e-02 7.97618864e-01] [8.52797369e-01 6.71487016e-02 7.02381136e-01] [6.47202631e-01 5.67148702e-01 7.97618864e-01] [3.52797369e-01 5.67148702e-01 7.02381136e-01] [8.52797369e-01 9.32851298e-01 2.02381136e-01] [1.47202631e-01 9.32851298e-01 2.97618864e-01] [3.52797369e-01 4.32851298e-01 2.02381136e-01] [6.47202631e-01 4.32851298e-01 2.97618864e-01] [1.48808714e-01 9.35467372e-01 6.71916584e-01] [8.51191286e-01 9.35467372e-01 8.28083416e-01] [6.48808714e-01 4.35467372e-01 6.71916584e-01] [3.51191286e-01 4.35467372e-01 8.28083416e-01] [8.51191286e-01 6.45326277e-02 3.28083416e-01] [1.48808714e-01 6.45326277e-02 1.71916584e-01] [3.51191286e-01 5.64532628e-01 3.28083416e-01] [6.48808714e-01 5.64532628e-01 1.71916584e-01] [9.20924248e-02 9.58395915e-01 4.94083163e-01] [9.07907575e-01 9.58395915e-01 5.91683659e-03] [5.92092425e-01 4.58395915e-01 4.94083163e-01] [4.07907575e-01 4.58395915e-01 5.91683659e-03] [9.07907575e-01 4.16040846e-02 5.05916837e-01] [9.20924248e-02 4.16040846e-02 9.94083163e-01] [4.07907575e-01 5.41604085e-01 5.05916837e-01] [5.92092425e-01 5.41604085e-01 9.94083163e-01] [6.08198453e-01 3.20246233e-01 8.00491518e-01] [3.91801547e-01 3.20246233e-01 6.99508482e-01] [1.08198453e-01 8.20246233e-01 8.00491518e-01] [8.91801547e-01 8.20246233e-01 6.99508482e-01] [3.91801547e-01 6.79753767e-01 1.99508482e-01] [6.08198453e-01 6.79753767e-01 3.00491518e-01] [8.91801547e-01 1.79753767e-01 1.99508482e-01] [1.08198453e-01 1.79753767e-01 3.00491518e-01] [5.40277802e-01 2.49954240e-01 6.82220765e-01] [4.59722198e-01 2.49954240e-01 8.17779235e-01] [4.02778022e-02 7.49954240e-01 6.82220765e-01] [9.59722198e-01 7.49954240e-01 8.17779235e-01] [4.59722198e-01 7.50045760e-01 3.17779235e-01] [5.40277802e-01 7.50045760e-01 1.82220765e-01] [9.59722198e-01 2.50045760e-01 3.17779235e-01] [4.02778022e-02 2.50045760e-01 1.82220765e-01] [7.72405720e-01 1.33035747e-01 6.43375372e-01] [2.27594280e-01 1.33035747e-01 8.56624628e-01] [2.72405720e-01 6.33035747e-01 6.43375372e-01] [7.27594280e-01 6.33035747e-01 8.56624628e-01] [2.27594280e-01 8.66964253e-01 3.56624628e-01] [7.72405720e-01 8.66964253e-01 1.43375372e-01] [7.27594280e-01 3.66964253e-01 3.56624628e-01] [2.72405720e-01 3.66964253e-01 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2.31855799e-01] [6.91476241e-01 9.07869563e-01 2.68144201e-01] [8.08523759e-01 4.07869563e-01 2.31855799e-01] [1.91476241e-01 4.07869563e-01 2.68144201e-01] [5.52903260e-01 1.00799361e-01 6.02075415e-01] [4.47096740e-01 1.00799361e-01 8.97924585e-01] [5.29032599e-02 6.00799361e-01 6.02075415e-01] [9.47096740e-01 6.00799361e-01 8.97924585e-01] [4.47096740e-01 8.99200639e-01 3.97924585e-01] [5.52903260e-01 8.99200639e-01 1.02075415e-01] [9.47096740e-01 3.99200639e-01 3.97924585e-01] [5.29032599e-02 3.99200639e-01 1.02075415e-01] [2.35105805e-01 8.83983459e-01 5.94923356e-01] [7.64894195e-01 8.83983459e-01 9.05076644e-01] [7.35105805e-01 3.83983459e-01 5.94923356e-01] [2.64894195e-01 3.83983459e-01 9.05076644e-01] [7.64894195e-01 1.16016541e-01 4.05076644e-01] [2.35105805e-01 1.16016541e-01 9.49233563e-02] [2.64894195e-01 6.16016541e-01 4.05076644e-01] [7.35105805e-01 6.16016541e-01 9.49233563e-02] [5.36551820e-01 7.38836607e-01 8.11480800e-01] [4.63448180e-01 7.38836607e-01 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3.22649845e-01] [1.04783398e-01 8.26496486e-01 1.77350155e-01] [5.66770554e-01 6.09356408e-01 4.90557471e-01] [4.33229446e-01 6.09356408e-01 9.44252932e-03] [6.67705538e-02 1.09356408e-01 4.90557471e-01] [9.33229446e-01 1.09356408e-01 9.44252932e-03] [4.33229446e-01 3.90643592e-01 5.09442529e-01] [5.66770554e-01 3.90643592e-01 9.90557471e-01] [9.33229446e-01 8.90643592e-01 5.09442529e-01] [6.67705538e-02 8.90643592e-01 9.90557471e-01] [4.51093215e-01 8.89298783e-01 6.40058071e-01] [5.48906785e-01 8.89298783e-01 8.59941929e-01] [9.51093215e-01 3.89298783e-01 6.40058071e-01] [4.89067854e-02 3.89298783e-01 8.59941929e-01] [5.48906785e-01 1.10701217e-01 3.59941929e-01] [4.51093215e-01 1.10701217e-01 1.40058071e-01] [4.89067854e-02 6.10701217e-01 3.59941929e-01] [9.51093215e-01 6.10701217e-01 1.40058071e-01] [6.66440603e-01 7.82583223e-01 6.20086524e-01] [3.33559397e-01 7.82583223e-01 8.79913476e-01] [1.66440603e-01 2.82583223e-01 6.20086524e-01] [8.33559397e-01 2.82583223e-01 8.79913476e-01] [3.33559397e-01 2.17416777e-01 3.79913476e-01] [6.66440603e-01 2.17416777e-01 1.20086524e-01] [8.33559397e-01 7.17416777e-01 3.79913476e-01] [1.66440603e-01 7.17416777e-01 1.20086524e-01] [6.29704819e-01 9.04248453e-01 7.33604763e-01] [3.70295181e-01 9.04248453e-01 7.66395237e-01] [1.29704819e-01 4.04248453e-01 7.33604763e-01] [8.70295181e-01 4.04248453e-01 7.66395237e-01] [3.70295181e-01 9.57515474e-02 2.66395237e-01] [6.29704819e-01 9.57515474e-02 2.33604763e-01] [8.70295181e-01 5.95751547e-01 2.66395237e-01] [1.29704819e-01 5.95751547e-01 2.33604763e-01] [6.36240012e-01 3.77025706e-02 6.06892429e-01] [3.63759988e-01 3.77025706e-02 8.93107571e-01] [1.36240012e-01 5.37702571e-01 6.06892429e-01] [8.63759988e-01 5.37702571e-01 8.93107571e-01] [3.63759988e-01 9.62297429e-01 3.93107571e-01] [6.36240012e-01 9.62297429e-01 1.06892429e-01] [8.63759988e-01 4.62297429e-01 3.93107571e-01] [1.36240012e-01 4.62297429e-01 1.06892429e-01]] cellpar = Cell([[25.628351088964234, 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2.74956185e-09] [-4.42031841e-09 6.57615220e-09 -2.74956185e-09] [ 4.42031841e-09 6.57615220e-09 2.74956185e-09] [-4.42031841e-09 6.57615220e-09 -2.74956185e-09] [-4.42031841e-09 -6.57615220e-09 -2.74956185e-09] [ 4.42031841e-09 -6.57615220e-09 2.74956185e-09] [-4.42031841e-09 -6.57615220e-09 -2.74956185e-09] [ 4.42031841e-09 -6.57615220e-09 2.74956185e-09] [ 1.05120912e-09 5.13441355e-09 1.27935050e-09] [-1.05120912e-09 5.13441355e-09 -1.27935050e-09] [ 1.05120912e-09 5.13441355e-09 1.27935050e-09] [-1.05120912e-09 5.13441355e-09 -1.27935050e-09] [-1.05120912e-09 -5.13441355e-09 -1.27935050e-09] [ 1.05120912e-09 -5.13441355e-09 1.27935050e-09] [-1.05120912e-09 -5.13441355e-09 -1.27935050e-09] [ 1.05120912e-09 -5.13441355e-09 1.27935050e-09] [-2.18493340e-09 -1.95882989e-09 -6.30330740e-09] [ 2.18493340e-09 -1.95882989e-09 6.30330740e-09] [-2.18493340e-09 -1.95882989e-09 -6.30330740e-09] [ 2.18493340e-09 -1.95882989e-09 6.30330740e-09] [ 2.18493340e-09 1.95882989e-09 6.30330740e-09] 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3.27750255e-09] [ 5.47279272e-10 -1.79826863e-09 -3.27750255e-09] [-5.47279272e-10 -1.79826863e-09 3.27750255e-09] [ 9.16253203e-10 -3.66620332e-09 -5.82386744e-10] [-9.16253203e-10 -3.66620332e-09 5.82386744e-10] [ 9.16253203e-10 -3.66620332e-09 -5.82386744e-10] [-9.16253203e-10 -3.66620332e-09 5.82386744e-10] [-9.16253203e-10 3.66620332e-09 5.82386744e-10] [ 9.16253203e-10 3.66620332e-09 -5.82386744e-10] [-9.16253203e-10 3.66620332e-09 5.82386744e-10] [ 9.16253203e-10 3.66620332e-09 -5.82386744e-10] [ 4.04043202e-09 -2.32246653e-09 2.44965653e-09] [-4.04043202e-09 -2.32246653e-09 -2.44965653e-09] [ 4.04043202e-09 -2.32246653e-09 2.44965653e-09] [-4.04043202e-09 -2.32246653e-09 -2.44965653e-09] [-4.04043202e-09 2.32246653e-09 -2.44965653e-09] [ 4.04043202e-09 2.32246653e-09 2.44965653e-09] [-4.04043202e-09 2.32246653e-09 -2.44965653e-09] [ 4.04043202e-09 2.32246653e-09 2.44965653e-09] [-3.03125355e-09 2.10585963e-09 -1.98910420e-09] [ 3.03125355e-09 2.10585963e-09 1.98910420e-09] [-3.03125355e-09 2.10585963e-09 -1.98910420e-09] [ 3.03125355e-09 2.10585963e-09 1.98910420e-09] [ 3.03125355e-09 -2.10585963e-09 1.98910420e-09] [-3.03125355e-09 -2.10585963e-09 -1.98910420e-09] [ 3.03125355e-09 -2.10585963e-09 1.98910420e-09] [-3.03125355e-09 -2.10585963e-09 -1.98910420e-09] [ 4.29633472e-09 -3.98486834e-09 1.02544806e-09] [-4.29633472e-09 -3.98486834e-09 -1.02544806e-09] [ 4.29633472e-09 -3.98486834e-09 1.02544806e-09] [-4.29633472e-09 -3.98486834e-09 -1.02544806e-09] [-4.29633472e-09 3.98486834e-09 -1.02544806e-09] [ 4.29633472e-09 3.98486834e-09 1.02544806e-09] [-4.29633472e-09 3.98486834e-09 -1.02544806e-09] [ 4.29633472e-09 3.98486834e-09 1.02544806e-09] [-1.33589576e-09 5.23875884e-09 -1.70939092e-09] [ 1.33589576e-09 5.23875884e-09 1.70939092e-09] [-1.33589576e-09 5.23875884e-09 -1.70939092e-09] [ 1.33589576e-09 5.23875884e-09 1.70939092e-09] [ 1.33589576e-09 -5.23875884e-09 1.70939092e-09] [-1.33589576e-09 -5.23875884e-09 -1.70939092e-09] [ 1.33589576e-09 -5.23875884e-09 1.70939092e-09] [-1.33589576e-09 -5.23875884e-09 -1.70939092e-09] [ 5.44494655e-10 -8.08976730e-09 -1.10812600e-09] [-5.44494655e-10 -8.08976730e-09 1.10812600e-09] [ 5.44494655e-10 -8.08976730e-09 -1.10812600e-09] [-5.44494655e-10 -8.08976730e-09 1.10812600e-09] [-5.44494655e-10 8.08976730e-09 1.10812600e-09] [ 5.44494655e-10 8.08976730e-09 -1.10812600e-09] [-5.44494655e-10 8.08976730e-09 1.10812600e-09] [ 5.44494655e-10 8.08976730e-09 -1.10812600e-09] [ 8.47071683e-09 -5.05022652e-09 5.40020772e-10] [-8.47071683e-09 -5.05022652e-09 -5.40020772e-10] [ 8.47071683e-09 -5.05022652e-09 5.40020772e-10] [-8.47071683e-09 -5.05022652e-09 -5.40020772e-10] [-8.47071683e-09 5.05022652e-09 -5.40020772e-10] [ 8.47071683e-09 5.05022652e-09 5.40020772e-10] [-8.47071683e-09 5.05022652e-09 -5.40020772e-10] [ 8.47071683e-09 5.05022652e-09 5.40020772e-10] [ 4.41950266e-09 -3.75373635e-09 4.81103900e-10] [-4.41950266e-09 -3.75373635e-09 -4.81103900e-10] [ 4.41950266e-09 -3.75373635e-09 4.81103900e-10] [-4.41950266e-09 -3.75373635e-09 -4.81103900e-10] [-4.41950266e-09 3.75373635e-09 -4.81103900e-10] [ 4.41950266e-09 3.75373635e-09 4.81103900e-10] [-4.41950266e-09 3.75373635e-09 -4.81103900e-10] [ 4.41950266e-09 3.75373635e-09 4.81103900e-10]] stress = [-8.29369284e-12 2.55518596e-11 -1.04842648e-11 1.57584876e-34 1.50739743e-12 -1.53440348e-33] energy per atom = -2.691887018580656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0