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 15:17:30 -437.907184 2.758501 BFGS: 1 15:17:30 -439.333838 1.638400 BFGS: 2 15:17:31 -440.213322 0.476060 BFGS: 3 15:17:32 -440.358347 0.357812 BFGS: 4 15:17:33 -440.469971 0.334256 BFGS: 5 15:17:33 -440.627102 0.317012 BFGS: 6 15:17:33 -440.716224 0.320259 BFGS: 7 15:17:34 -440.770596 0.328085 BFGS: 8 15:17:34 -440.811018 0.329668 BFGS: 9 15:17:34 -440.849216 0.320443 BFGS: 10 15:17:35 -440.878398 0.302863 BFGS: 11 15:17:35 -440.901462 0.284335 BFGS: 12 15:17:35 -440.924599 0.268102 BFGS: 13 15:17:35 -440.950949 0.256217 BFGS: 14 15:17:36 -440.977042 0.252305 BFGS: 15 15:17:36 -441.001381 0.254472 BFGS: 16 15:17:37 -441.024871 0.257780 BFGS: 17 15:17:37 -441.047816 0.258501 BFGS: 18 15:17:38 -441.069885 0.255872 BFGS: 19 15:17:38 -441.090423 0.250432 BFGS: 20 15:17:39 -441.108867 0.242935 BFGS: 21 15:17:39 -441.125047 0.234081 BFGS: 22 15:17:39 -441.139265 0.224465 BFGS: 23 15:17:40 -441.152161 0.214574 BFGS: 24 15:17:40 -441.164440 0.204785 BFGS: 25 15:17:40 -441.176635 0.195373 BFGS: 26 15:17:40 -441.189006 0.186521 BFGS: 27 15:17:41 -441.201551 0.178352 BFGS: 28 15:17:41 -441.214085 0.170947 BFGS: 29 15:17:41 -441.226322 0.164358 BFGS: 30 15:17:42 -441.238019 0.158600 BFGS: 31 15:17:42 -441.249142 0.153620 BFGS: 32 15:17:42 -441.260030 0.149235 BFGS: 33 15:17:43 -441.271269 0.145069 BFGS: 34 15:17:43 -441.283188 0.140630 BFGS: 35 15:17:43 -441.295532 0.135553 BFGS: 36 15:17:44 -441.307740 0.136570 BFGS: 37 15:17:44 -441.319357 0.139963 BFGS: 38 15:17:44 -441.330194 0.136459 BFGS: 39 15:17:45 -441.340259 0.127990 BFGS: 40 15:17:45 -441.349644 0.116138 BFGS: 41 15:17:45 -441.358455 0.102077 BFGS: 42 15:17:46 -441.366777 0.088752 BFGS: 43 15:17:46 -441.374667 0.082058 BFGS: 44 15:17:46 -441.382156 0.075549 BFGS: 45 15:17:47 -441.389257 0.069249 BFGS: 46 15:17:47 -441.395967 0.063176 BFGS: 47 15:17:47 -441.402278 0.058494 BFGS: 48 15:17:48 -441.408175 0.058035 BFGS: 49 15:17:48 -441.413651 0.056856 BFGS: 50 15:17:49 -441.418717 0.052369 BFGS: 51 15:17:49 -441.423439 0.045873 BFGS: 52 15:17:49 -441.427387 0.045672 BFGS: 53 15:17:50 -441.430516 0.038067 BFGS: 54 15:17:50 -441.433655 0.040840 BFGS: 55 15:17:50 -441.435143 0.042876 BFGS: 56 15:17:51 -441.436291 0.042605 BFGS: 57 15:17:51 -441.437502 0.039754 BFGS: 58 15:17:51 -441.438744 0.034635 BFGS: 59 15:17:51 -441.439727 0.035277 BFGS: 60 15:17:52 -441.440530 0.036236 BFGS: 61 15:17:52 -441.441267 0.035544 BFGS: 62 15:17:52 -441.441872 0.033497 BFGS: 63 15:17:53 -441.442286 0.031396 BFGS: 64 15:17:53 -441.442635 0.032342 BFGS: 65 15:17:53 -441.443074 0.032731 BFGS: 66 15:17:54 -441.443629 0.031464 BFGS: 67 15:17:54 -441.444183 0.030417 BFGS: 68 15:17:54 -441.444667 0.031710 BFGS: 69 15:17:54 -441.445183 0.032524 BFGS: 70 15:17:55 -441.445884 0.032398 BFGS: 71 15:17:55 -441.446760 0.030756 BFGS: 72 15:17:55 -441.447637 0.027907 BFGS: 73 15:17:56 -441.448443 0.025898 BFGS: 74 15:17:56 -441.449336 0.027094 BFGS: 75 15:17:56 -441.450458 0.026409 BFGS: 76 15:17:56 -441.451641 0.024339 BFGS: 77 15:17:57 -441.452585 0.024989 BFGS: 78 15:17:57 -441.453444 0.022002 BFGS: 79 15:17:57 -441.454445 0.022707 BFGS: 80 15:17:58 -441.455982 0.028984 BFGS: 81 15:17:58 -441.457910 0.031775 BFGS: 82 15:17:58 -441.459670 0.034419 BFGS: 83 15:17:58 -441.461266 0.035726 BFGS: 84 15:17:59 -441.462538 0.029489 BFGS: 85 15:17:59 -441.463811 0.024763 BFGS: 86 15:17:59 -441.464817 0.025519 BFGS: 87 15:17:59 -441.465595 0.020084 BFGS: 88 15:18:00 -441.466229 0.016665 BFGS: 89 15:18:00 -441.466786 0.015585 BFGS: 90 15:18:00 -441.467203 0.013874 BFGS: 91 15:18:01 -441.467504 0.014491 BFGS: 92 15:18:01 -441.467780 0.012677 BFGS: 93 15:18:01 -441.468082 0.011886 BFGS: 94 15:18:01 -441.468356 0.011177 BFGS: 95 15:18:02 -441.468550 0.010565 BFGS: 96 15:18:02 -441.468692 0.008928 BFGS: 97 15:18:02 -441.468829 0.006958 BFGS: 98 15:18:03 -441.468959 0.007024 BFGS: 99 15:18:03 -441.469051 0.006497 BFGS: 100 15:18:03 -441.469103 0.005069 BFGS: 101 15:18:04 -441.469138 0.004474 BFGS: 102 15:18:04 -441.469169 0.003672 BFGS: 103 15:18:04 -441.469197 0.003510 BFGS: 104 15:18:04 -441.469223 0.003747 BFGS: 105 15:18:05 -441.469247 0.003939 BFGS: 106 15:18:05 -441.469268 0.003569 BFGS: 107 15:18:05 -441.469284 0.002776 BFGS: 108 15:18:06 -441.469296 0.002658 BFGS: 109 15:18:06 -441.469305 0.002745 BFGS: 110 15:18:06 -441.469313 0.002745 BFGS: 111 15:18:06 -441.469320 0.002680 BFGS: 112 15:18:07 -441.469327 0.002592 BFGS: 113 15:18:07 -441.469334 0.002646 BFGS: 114 15:18:07 -441.469339 0.002669 BFGS: 115 15:18:08 -441.469343 0.002615 BFGS: 116 15:18:08 -441.469346 0.002565 BFGS: 117 15:18:08 -441.469349 0.002560 BFGS: 118 15:18:08 -441.469352 0.002516 BFGS: 119 15:18:09 -441.469355 0.002445 BFGS: 120 15:18:09 -441.469358 0.002400 BFGS: 121 15:18:09 -441.469360 0.002397 BFGS: 122 15:18:10 -441.469362 0.002369 BFGS: 123 15:18:10 -441.469363 0.002375 BFGS: 124 15:18:10 -441.469365 0.002400 BFGS: 125 15:18:10 -441.469367 0.002398 BFGS: 126 15:18:11 -441.469369 0.002344 BFGS: 127 15:18:11 -441.469372 0.002238 BFGS: 128 15:18:11 -441.469374 0.002202 BFGS: 129 15:18:12 -441.469377 0.002215 BFGS: 130 15:18:12 -441.469382 0.002182 BFGS: 131 15:18:12 -441.469388 0.002051 BFGS: 132 15:18:13 -441.469396 0.002039 BFGS: 133 15:18:13 -441.469404 0.002024 BFGS: 134 15:18:13 -441.469413 0.001871 BFGS: 135 15:18:14 -441.469422 0.002095 BFGS: 136 15:18:14 -441.469430 0.002088 BFGS: 137 15:18:14 -441.469437 0.001751 BFGS: 138 15:18:14 -441.469442 0.001692 BFGS: 139 15:18:15 -441.469447 0.001411 BFGS: 140 15:18:15 -441.469451 0.001593 BFGS: 141 15:18:15 -441.469455 0.001635 BFGS: 142 15:18:15 -441.469458 0.001415 BFGS: 143 15:18:16 -441.469460 0.001152 BFGS: 144 15:18:16 -441.469463 0.000983 BFGS: 145 15:18:16 -441.469464 0.000793 BFGS: 146 15:18:16 -441.469466 0.000836 BFGS: 147 15:18:17 -441.469467 0.000712 BFGS: 148 15:18:17 -441.469467 0.000591 BFGS: 149 15:18:17 -441.469468 0.000519 BFGS: 150 15:18:18 -441.469469 0.000579 BFGS: 151 15:18:18 -441.469469 0.000621 BFGS: 152 15:18:18 -441.469470 0.000522 BFGS: 153 15:18:18 -441.469470 0.000395 BFGS: 154 15:18:19 -441.469470 0.000391 BFGS: 155 15:18:19 -441.469471 0.000313 BFGS: 156 15:18:19 -441.469471 0.000209 BFGS: 157 15:18:20 -441.469471 0.000195 BFGS: 158 15:18:20 -441.469471 0.000167 BFGS: 159 15:18:20 -441.469471 0.000125 BFGS: 160 15:18:21 -441.469471 0.000081 BFGS: 161 15:18:21 -441.469471 0.000069 BFGS: 162 15:18:21 -441.469471 0.000075 BFGS: 163 15:18:21 -441.469471 0.000059 BFGS: 164 15:18:22 -441.469471 0.000049 BFGS: 165 15:18:22 -441.469471 0.000032 BFGS: 166 15:18:22 -441.469471 0.000022 BFGS: 167 15:18:23 -441.469471 0.000022 BFGS: 168 15:18:23 -441.469471 0.000022 BFGS: 169 15:18:23 -441.469471 0.000023 BFGS: 170 15:18:23 -441.469471 0.000022 BFGS: 171 15:18:24 -441.469471 0.000022 BFGS: 172 15:18:24 -441.469471 0.000022 BFGS: 173 15:18:24 -441.469471 0.000022 BFGS: 174 15:18:25 -441.469471 0.000022 BFGS: 175 15:18:25 -441.469471 0.000022 BFGS: 176 15:18:25 -441.469471 0.000022 BFGS: 177 15:18:26 -441.469471 0.000022 BFGS: 178 15:18:26 -441.469471 0.000021 BFGS: 179 15:18:27 -441.469471 0.000021 BFGS: 180 15:18:27 -441.469471 0.000021 BFGS: 181 15:18:28 -441.469471 0.000020 BFGS: 182 15:18:29 -441.469471 0.000020 BFGS: 183 15:18:29 -441.469471 0.000019 BFGS: 184 15:18:29 -441.469471 0.000019 BFGS: 185 15:18:30 -441.469471 0.000019 BFGS: 186 15:18:30 -441.469471 0.000019 BFGS: 187 15:18:30 -441.469471 0.000018 BFGS: 188 15:18:31 -441.469471 0.000026 BFGS: 189 15:18:31 -441.469471 0.000036 BFGS: 190 15:18:31 -441.469471 0.000035 BFGS: 191 15:18:32 -441.469471 0.000023 BFGS: 192 15:18:32 -441.469471 0.000013 BFGS: 193 15:18:32 -441.469471 0.000010 BFGS: 194 15:18:33 -441.469471 0.000010 BFGS: 195 15:18:33 -441.469471 0.000010 BFGS: 196 15:18:33 -441.469471 0.000009 BFGS: 197 15:18:34 -441.469471 0.000006 BFGS: 198 15:18:34 -441.469471 0.000006 BFGS: 199 15:18:34 -441.469471 0.000005 BFGS: 200 15:18:34 -441.469471 0.000004 BFGS: 201 15:18:35 -441.469471 0.000003 BFGS: 202 15:18:35 -441.469471 0.000003 BFGS: 203 15:18:35 -441.469471 0.000003 BFGS: 204 15:18:35 -441.469471 0.000002 BFGS: 205 15:18:36 -441.469471 0.000001 BFGS: 206 15:18:36 -441.469471 0.000001 BFGS: 207 15:18:36 -441.469471 0.000001 BFGS: 208 15:18:36 -441.469471 0.000001 BFGS: 209 15:18:37 -441.469471 0.000000 BFGS: 210 15:18:37 -441.469471 0.000000 BFGS: 211 15:18:37 -441.469471 0.000000 BFGS: 212 15:18:37 -441.469471 0.000000 BFGS: 213 15:18:37 -441.469471 0.000000 BFGS: 214 15:18:38 -441.469471 0.000000 BFGS: 215 15:18:38 -441.469471 0.000000 BFGS: 216 15:18:38 -441.469471 0.000000 BFGS: 217 15:18:38 -441.469471 0.000000 BFGS: 218 15:18:38 -441.469471 0.000000 BFGS: 219 15:18:39 -441.469471 0.000000 BFGS: 220 15:18:39 -441.469471 0.000000 BFGS: 221 15:18:39 -441.469471 0.000000 BFGS: 222 15:18:39 -441.469471 0.000000 BFGS: 223 15:18:39 -441.469471 0.000000 BFGS: 224 15:18:40 -441.469471 0.000000 BFGS: 225 15:18:40 -441.469471 0.000000 BFGS: 226 15:18:40 -441.469471 0.000000 BFGS: 227 15:18:40 -441.469471 0.000000 BFGS: 228 15:18:40 -441.469471 0.000000 BFGS: 229 15:18:40 -441.469471 0.000000 BFGS: 230 15:18:41 -441.469471 0.000000 BFGS: 231 15:18:41 -441.469471 0.000000 BFGS: 232 15:18:41 -441.469471 0.000000 BFGS: 233 15:18:41 -441.469471 0.000000 BFGS: 234 15:18:41 -441.469471 0.000000 BFGS: 235 15:18:42 -441.469471 0.000000 BFGS: 236 15:18:42 -441.469471 0.000000 BFGS: 237 15:18:42 -441.469471 0.000000 BFGS: 238 15:18:42 -441.469471 0.000000 BFGS: 239 15:18:42 -441.469471 0.000000 BFGS: 240 15:18:42 -441.469471 0.000000 BFGS: 241 15:18:43 -441.469471 0.000000 BFGS: 242 15:18:43 -441.469471 0.000000 BFGS: 243 15:18:43 -441.469471 0.000000 BFGS: 244 15:18:43 -441.469471 0.000000 BFGS: 245 15:18:43 -441.469471 0.000000 BFGS: 246 15:18:43 -441.469471 0.000000 Minimization converged after 246 steps. Maximum force component: 8.470685587318536e-09 eV/Angstrom Maximum stress component: 2.5551556945961398e-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 = [[0. 0.49897255 0.25 ] [0.5 0.99897255 0.25 ] [1. 0.50102745 0.75 ] [0.5 0.00102745 0.75 ] [0.31360067 0.96281238 0.60230081] [0.68639933 0.96281238 0.89769919] [0.81360067 0.46281238 0.60230081] [0.18639933 0.46281238 0.89769919] [0.68639933 0.03718762 0.39769919] [0.31360067 0.03718762 0.10230081] [0.18639933 0.53718762 0.39769919] [0.81360067 0.53718762 0.10230081] [0.14720263 0.0671487 0.79761886] [0.85279737 0.0671487 0.70238114] [0.64720263 0.5671487 0.79761886] [0.35279737 0.5671487 0.70238114] [0.85279737 0.9328513 0.20238114] [0.14720263 0.9328513 0.29761886] [0.35279737 0.4328513 0.20238114] [0.64720263 0.4328513 0.29761886] [0.14880871 0.93546737 0.67191658] [0.85119129 0.93546737 0.82808342] [0.64880871 0.43546737 0.67191658] [0.35119129 0.43546737 0.82808342] [0.85119129 0.06453263 0.32808342] [0.14880871 0.06453263 0.17191658] [0.35119129 0.56453263 0.32808342] [0.64880871 0.56453263 0.17191658] [0.09209242 0.95839592 0.49408316] [0.90790758 0.95839592 0.00591684] [0.59209242 0.45839592 0.49408316] [0.40790758 0.45839592 0.00591684] [0.90790758 0.04160408 0.50591684] [0.09209242 0.04160408 0.99408316] [0.40790758 0.54160408 0.50591684] [0.59209242 0.54160408 0.99408316] [0.60819845 0.32024623 0.80049152] [0.39180155 0.32024623 0.69950848] [0.10819845 0.82024623 0.80049152] [0.89180155 0.82024623 0.69950848] [0.39180155 0.67975377 0.19950848] [0.60819845 0.67975377 0.30049152] [0.89180155 0.17975377 0.19950848] [0.10819845 0.17975377 0.30049152] [0.5402778 0.24995424 0.68222077] [0.4597222 0.24995424 0.81777923] [0.0402778 0.74995424 0.68222077] [0.9597222 0.74995424 0.81777923] [0.4597222 0.75004576 0.31777923] [0.5402778 0.75004576 0.18222077] [0.9597222 0.25004576 0.31777923] [0.0402778 0.25004576 0.18222077] [0.77240572 0.13303575 0.64337537] [0.22759428 0.13303575 0.85662463] [0.27240572 0.63303575 0.64337537] [0.72759428 0.63303575 0.85662463] [0.22759428 0.86696425 0.35662463] [0.77240572 0.86696425 0.14337537] [0.72759428 0.36696425 0.35662463] [0.27240572 0.36696425 0.14337537] [0.25849223 0.77387266 0.75129286] [0.74150777 0.77387266 0.74870714] [0.75849223 0.27387266 0.75129286] [0.24150777 0.27387266 0.74870714] [0.74150777 0.22612734 0.24870714] [0.25849223 0.22612734 0.25129286] [0.24150777 0.72612734 0.24870714] [0.75849223 0.72612734 0.25129286] [0.67579665 0.22922226 0.87701106] [0.32420335 0.22922226 0.62298894] [0.17579665 0.72922226 0.87701106] [0.82420335 0.72922226 0.62298894] [0.32420335 0.77077774 0.12298894] [0.67579665 0.77077774 0.37701106] [0.82420335 0.27077774 0.12298894] [0.17579665 0.27077774 0.37701106] [0.69147624 0.09213044 0.7681442 ] [0.30852376 0.09213044 0.7318558 ] [0.19147624 0.59213044 0.7681442 ] [0.80852376 0.59213044 0.7318558 ] [0.30852376 0.90786956 0.2318558 ] [0.69147624 0.90786956 0.2681442 ] [0.80852376 0.40786956 0.2318558 ] [0.19147624 0.40786956 0.2681442 ] [0.55290326 0.10079936 0.60207541] [0.44709674 0.10079936 0.89792459] [0.05290326 0.60079936 0.60207541] [0.94709674 0.60079936 0.89792459] [0.44709674 0.89920064 0.39792459] [0.55290326 0.89920064 0.10207541] [0.94709674 0.39920064 0.39792459] [0.05290326 0.39920064 0.10207541] [0.2351058 0.88398346 0.59492336] [0.7648942 0.88398346 0.90507664] [0.7351058 0.38398346 0.59492336] [0.2648942 0.38398346 0.90507664] [0.7648942 0.11601654 0.40507664] [0.2351058 0.11601654 0.09492336] [0.2648942 0.61601654 0.40507664] [0.7351058 0.61601654 0.09492336] [0.53655182 0.73883661 0.8114808 ] [0.46344818 0.73883661 0.6885192 ] [0.03655182 0.23883661 0.8114808 ] [0.96344818 0.23883661 0.6885192 ] [0.46344818 0.26116339 0.1885192 ] [0.53655182 0.26116339 0.3114808 ] [0.96344818 0.76116339 0.1885192 ] [0.03655182 0.76116339 0.3114808 ] [0.47569997 0.65160116 0.49537424] [0.52430003 0.65160116 0.00462576] [0.97569997 0.15160116 0.49537424] [0.02430003 0.15160116 0.00462576] [0.52430003 0.34839884 0.50462576] [0.47569997 0.34839884 0.99537424] [0.02430003 0.84839884 0.50462576] [0.97569997 0.84839884 0.99537424] [0.6047834 0.67350351 0.67735016] [0.3952166 0.67350351 0.82264984] [0.1047834 0.17350351 0.67735016] [0.8952166 0.17350351 0.82264984] [0.3952166 0.32649649 0.32264984] [0.6047834 0.32649649 0.17735016] [0.8952166 0.82649649 0.32264984] [0.1047834 0.82649649 0.17735016] [0.56677055 0.60935641 0.49055747] [0.43322945 0.60935641 0.00944253] [0.06677055 0.10935641 0.49055747] [0.93322945 0.10935641 0.00944253] [0.43322945 0.39064359 0.50944253] [0.56677055 0.39064359 0.99055747] [0.93322945 0.89064359 0.50944253] [0.06677055 0.89064359 0.99055747] [0.45109321 0.88929878 0.64005807] [0.54890679 0.88929878 0.85994193] [0.95109321 0.38929878 0.64005807] [0.04890679 0.38929878 0.85994193] [0.54890679 0.11070122 0.35994193] [0.45109321 0.11070122 0.14005807] [0.04890679 0.61070122 0.35994193] [0.95109321 0.61070122 0.14005807] [0.6664406 0.78258322 0.62008652] [0.3335594 0.78258322 0.87991348] [0.1664406 0.28258322 0.62008652] [0.8335594 0.28258322 0.87991348] [0.3335594 0.21741678 0.37991348] [0.6664406 0.21741678 0.12008652] [0.8335594 0.71741678 0.37991348] [0.1664406 0.71741678 0.12008652] [0.62970482 0.90424845 0.73360476] [0.37029518 0.90424845 0.76639524] [0.12970482 0.40424845 0.73360476] [0.87029518 0.40424845 0.76639524] [0.37029518 0.09575155 0.26639524] [0.62970482 0.09575155 0.23360476] [0.87029518 0.59575155 0.26639524] [0.12970482 0.59575155 0.23360476] [0.63624001 0.03770257 0.60689243] [0.36375999 0.03770257 0.89310757] [0.13624001 0.53770257 0.60689243] [0.86375999 0.53770257 0.89310757] [0.36375999 0.96229743 0.39310757] [0.63624001 0.96229743 0.10689243] [0.86375999 0.46229743 0.39310757] [0.13624001 0.46229743 0.10689243]] cellpar = Cell([[25.62835108896424, -3.106274249531867e-20, -0.03151716926674498], [-1.9169776603347448e-20, 15.495610548724375, 1.4402523658105948e-18], [0.7390775815031817, 9.36126643970441e-19, 9.912156259985156]]) forces = [[ 7.73378460e-30 -6.25149248e-09 -5.81050150e-28] [ 7.73378460e-30 -6.25149248e-09 -5.81050150e-28] [-7.74289443e-30 6.25149248e-09 5.80927973e-28] [-7.73378460e-30 6.25149248e-09 5.81050150e-28] [-3.20512634e-09 -5.84522968e-09 1.24702916e-09] [ 3.20512634e-09 -5.84522968e-09 -1.24702916e-09] [-3.20512634e-09 -5.84522968e-09 1.24702916e-09] [ 3.20512634e-09 -5.84522968e-09 -1.24702916e-09] [ 3.20512634e-09 5.84522968e-09 -1.24702916e-09] [-3.20512634e-09 5.84522968e-09 1.24702916e-09] [ 3.20512634e-09 5.84522968e-09 -1.24702916e-09] [-3.20512634e-09 5.84522968e-09 1.24702916e-09] [ 1.94058603e-10 4.64933270e-09 7.85927315e-11] [-1.94058603e-10 4.64933270e-09 -7.85927315e-11] [ 1.94058603e-10 4.64933270e-09 7.85927315e-11] [-1.94058603e-10 4.64933270e-09 -7.85927315e-11] [-1.94058603e-10 -4.64933270e-09 -7.85927315e-11] [ 1.94058603e-10 -4.64933270e-09 7.85927315e-11] [-1.94058603e-10 -4.64933270e-09 -7.85927315e-11] [ 1.94058603e-10 -4.64933270e-09 7.85927315e-11] [ 3.53682472e-09 5.53543746e-09 -2.42252722e-09] [-3.53682472e-09 5.53543746e-09 2.42252722e-09] [ 3.53682472e-09 5.53543746e-09 -2.42252722e-09] [-3.53682472e-09 5.53543746e-09 2.42252722e-09] [-3.53682472e-09 -5.53543746e-09 2.42252722e-09] [ 3.53682472e-09 -5.53543746e-09 -2.42252722e-09] [-3.53682472e-09 -5.53543746e-09 2.42252722e-09] [ 3.53682472e-09 -5.53543746e-09 -2.42252722e-09] [ 5.34268945e-10 -1.87843160e-09 -1.55598684e-09] [-5.34268945e-10 -1.87843160e-09 1.55598684e-09] [ 5.34268945e-10 -1.87843160e-09 -1.55598684e-09] [-5.34268945e-10 -1.87843160e-09 1.55598684e-09] [-5.34268945e-10 1.87843160e-09 1.55598684e-09] [ 5.34268945e-10 1.87843160e-09 -1.55598684e-09] [-5.34268945e-10 1.87843160e-09 1.55598684e-09] [ 5.34268945e-10 1.87843160e-09 -1.55598684e-09] [ 4.42027107e-09 6.57614278e-09 2.74956337e-09] [-4.42027107e-09 6.57614278e-09 -2.74956337e-09] [ 4.42027107e-09 6.57614278e-09 2.74956337e-09] [-4.42027107e-09 6.57614278e-09 -2.74956337e-09] [-4.42027107e-09 -6.57614278e-09 -2.74956337e-09] [ 4.42027107e-09 -6.57614278e-09 2.74956337e-09] [-4.42027107e-09 -6.57614278e-09 -2.74956337e-09] [ 4.42027107e-09 -6.57614278e-09 2.74956337e-09] [ 1.05123347e-09 5.13442151e-09 1.27934765e-09] [-1.05123347e-09 5.13442151e-09 -1.27934765e-09] [ 1.05123347e-09 5.13442151e-09 1.27934765e-09] [-1.05123347e-09 5.13442151e-09 -1.27934765e-09] [-1.05123347e-09 -5.13442151e-09 -1.27934765e-09] [ 1.05123347e-09 -5.13442151e-09 1.27934765e-09] [-1.05123347e-09 -5.13442151e-09 -1.27934765e-09] [ 1.05123347e-09 -5.13442151e-09 1.27934765e-09] [-2.18493449e-09 -1.95884691e-09 -6.30332552e-09] [ 2.18493449e-09 -1.95884691e-09 6.30332552e-09] [-2.18493449e-09 -1.95884691e-09 -6.30332552e-09] [ 2.18493449e-09 -1.95884691e-09 6.30332552e-09] [ 2.18493449e-09 1.95884691e-09 6.30332552e-09] [-2.18493449e-09 1.95884691e-09 -6.30332552e-09] [ 2.18493449e-09 1.95884691e-09 6.30332552e-09] [-2.18493449e-09 1.95884691e-09 -6.30332552e-09] [-8.45995485e-10 -3.23594363e-09 -6.55672965e-09] [ 8.45995485e-10 -3.23594363e-09 6.55672965e-09] [-8.45995485e-10 -3.23594363e-09 -6.55672965e-09] [ 8.45995485e-10 -3.23594363e-09 6.55672965e-09] [ 8.45995485e-10 3.23594363e-09 6.55672965e-09] [-8.45995485e-10 3.23594363e-09 -6.55672965e-09] [ 8.45995485e-10 3.23594363e-09 6.55672965e-09] [-8.45995485e-10 3.23594363e-09 -6.55672965e-09] [-1.80920392e-09 9.90469758e-10 -6.07394798e-09] [ 1.80920392e-09 9.90469758e-10 6.07394798e-09] [-1.80920392e-09 9.90469758e-10 -6.07394798e-09] [ 1.80920392e-09 9.90469758e-10 6.07394798e-09] [ 1.80920392e-09 -9.90469758e-10 6.07394798e-09] [-1.80920392e-09 -9.90469758e-10 -6.07394798e-09] [ 1.80920392e-09 -9.90469758e-10 6.07394798e-09] [-1.80920392e-09 -9.90469758e-10 -6.07394798e-09] [ 1.04065057e-09 -2.82243713e-09 2.16835438e-09] [-1.04065057e-09 -2.82243713e-09 -2.16835438e-09] [ 1.04065057e-09 -2.82243713e-09 2.16835438e-09] [-1.04065057e-09 -2.82243713e-09 -2.16835438e-09] [-1.04065057e-09 2.82243713e-09 -2.16835438e-09] [ 1.04065057e-09 2.82243713e-09 2.16835438e-09] [-1.04065057e-09 2.82243713e-09 -2.16835438e-09] [ 1.04065057e-09 2.82243713e-09 2.16835438e-09] [ 5.01325395e-09 2.24554938e-09 6.49177065e-09] [-5.01325395e-09 2.24554938e-09 -6.49177065e-09] [ 5.01325395e-09 2.24554938e-09 6.49177065e-09] [-5.01325395e-09 2.24554938e-09 -6.49177065e-09] [-5.01325395e-09 -2.24554938e-09 -6.49177065e-09] [ 5.01325395e-09 -2.24554938e-09 6.49177065e-09] [-5.01325395e-09 -2.24554938e-09 -6.49177065e-09] [ 5.01325395e-09 -2.24554938e-09 6.49177065e-09] [-5.47268821e-10 1.79825839e-09 3.27749103e-09] [ 5.47268821e-10 1.79825839e-09 -3.27749103e-09] [-5.47268821e-10 1.79825839e-09 3.27749103e-09] [ 5.47268821e-10 1.79825839e-09 -3.27749103e-09] [ 5.47268821e-10 -1.79825839e-09 -3.27749103e-09] [-5.47268821e-10 -1.79825839e-09 3.27749103e-09] [ 5.47268821e-10 -1.79825839e-09 -3.27749103e-09] [-5.47268821e-10 -1.79825839e-09 3.27749103e-09] [ 9.16266590e-10 -3.66621229e-09 -5.82377634e-10] [-9.16266590e-10 -3.66621229e-09 5.82377634e-10] [ 9.16266590e-10 -3.66621229e-09 -5.82377634e-10] [-9.16266590e-10 -3.66621229e-09 5.82377634e-10] [-9.16266590e-10 3.66621229e-09 5.82377634e-10] [ 9.16266590e-10 3.66621229e-09 -5.82377634e-10] [-9.16266590e-10 3.66621229e-09 5.82377634e-10] [ 9.16266590e-10 3.66621229e-09 -5.82377634e-10] [ 4.04043120e-09 -2.32248249e-09 2.44967094e-09] [-4.04043120e-09 -2.32248249e-09 -2.44967094e-09] [ 4.04043120e-09 -2.32248249e-09 2.44967094e-09] [-4.04043120e-09 -2.32248249e-09 -2.44967094e-09] [-4.04043120e-09 2.32248249e-09 -2.44967094e-09] [ 4.04043120e-09 2.32248249e-09 2.44967094e-09] [-4.04043120e-09 2.32248249e-09 -2.44967094e-09] [ 4.04043120e-09 2.32248249e-09 2.44967094e-09] [-3.03125290e-09 2.10587863e-09 -1.98911783e-09] [ 3.03125290e-09 2.10587863e-09 1.98911783e-09] [-3.03125290e-09 2.10587863e-09 -1.98911783e-09] [ 3.03125290e-09 2.10587863e-09 1.98911783e-09] [ 3.03125290e-09 -2.10587863e-09 1.98911783e-09] [-3.03125290e-09 -2.10587863e-09 -1.98911783e-09] [ 3.03125290e-09 -2.10587863e-09 1.98911783e-09] [-3.03125290e-09 -2.10587863e-09 -1.98911783e-09] [ 4.29633807e-09 -3.98484333e-09 1.02545068e-09] [-4.29633807e-09 -3.98484333e-09 -1.02545068e-09] [ 4.29633807e-09 -3.98484333e-09 1.02545068e-09] [-4.29633807e-09 -3.98484333e-09 -1.02545068e-09] [-4.29633807e-09 3.98484333e-09 -1.02545068e-09] [ 4.29633807e-09 3.98484333e-09 1.02545068e-09] [-4.29633807e-09 3.98484333e-09 -1.02545068e-09] [ 4.29633807e-09 3.98484333e-09 1.02545068e-09] [-1.33590561e-09 5.23876726e-09 -1.70939437e-09] [ 1.33590561e-09 5.23876726e-09 1.70939437e-09] [-1.33590561e-09 5.23876726e-09 -1.70939437e-09] [ 1.33590561e-09 5.23876726e-09 1.70939437e-09] [ 1.33590561e-09 -5.23876726e-09 1.70939437e-09] [-1.33590561e-09 -5.23876726e-09 -1.70939437e-09] [ 1.33590561e-09 -5.23876726e-09 1.70939437e-09] [-1.33590561e-09 -5.23876726e-09 -1.70939437e-09] [ 5.44481713e-10 -8.08979383e-09 -1.10814428e-09] [-5.44481713e-10 -8.08979383e-09 1.10814428e-09] [ 5.44481713e-10 -8.08979383e-09 -1.10814428e-09] [-5.44481713e-10 -8.08979383e-09 1.10814428e-09] [-5.44481713e-10 8.08979383e-09 1.10814428e-09] [ 5.44481713e-10 8.08979383e-09 -1.10814428e-09] [-5.44481713e-10 8.08979383e-09 1.10814428e-09] [ 5.44481713e-10 8.08979383e-09 -1.10814428e-09] [ 8.47068559e-09 -5.05024774e-09 5.40037309e-10] [-8.47068559e-09 -5.05024774e-09 -5.40037309e-10] [ 8.47068559e-09 -5.05024774e-09 5.40037309e-10] [-8.47068559e-09 -5.05024774e-09 -5.40037309e-10] [-8.47068559e-09 5.05024774e-09 -5.40037309e-10] [ 8.47068559e-09 5.05024774e-09 5.40037309e-10] [-8.47068559e-09 5.05024774e-09 -5.40037309e-10] [ 8.47068559e-09 5.05024774e-09 5.40037309e-10] [ 4.41951919e-09 -3.75372719e-09 4.81082665e-10] [-4.41951919e-09 -3.75372719e-09 -4.81082665e-10] [ 4.41951919e-09 -3.75372719e-09 4.81082665e-10] [-4.41951919e-09 -3.75372719e-09 -4.81082665e-10] [-4.41951919e-09 3.75372719e-09 -4.81082665e-10] [ 4.41951919e-09 3.75372719e-09 4.81082665e-10] [-4.41951919e-09 3.75372719e-09 -4.81082665e-10] [ 4.41951919e-09 3.75372719e-09 4.81082665e-10]] stress = [-8.29349249e-12 2.55515569e-11 -1.04839237e-11 2.23914027e-33 1.50737848e-12 -2.18023778e-32] energy per atom = -2.691887018580655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0