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 16:11:26 -437.907184 2.7585 BFGS: 1 16:11:26 -439.333838 1.6384 BFGS: 2 16:11:27 -440.213322 0.4761 BFGS: 3 16:11:27 -440.358347 0.3578 BFGS: 4 16:11:27 -440.469971 0.3343 BFGS: 5 16:11:27 -440.627102 0.3170 BFGS: 6 16:11:27 -440.716224 0.3203 BFGS: 7 16:11:28 -440.770596 0.3281 BFGS: 8 16:11:28 -440.811018 0.3297 BFGS: 9 16:11:28 -440.849216 0.3204 BFGS: 10 16:11:28 -440.878398 0.3029 BFGS: 11 16:11:28 -440.901462 0.2843 BFGS: 12 16:11:28 -440.924599 0.2681 BFGS: 13 16:11:28 -440.950949 0.2562 BFGS: 14 16:11:28 -440.977042 0.2523 BFGS: 15 16:11:29 -441.001381 0.2545 BFGS: 16 16:11:29 -441.024871 0.2578 BFGS: 17 16:11:29 -441.047816 0.2585 BFGS: 18 16:11:29 -441.069885 0.2559 BFGS: 19 16:11:30 -441.090423 0.2504 BFGS: 20 16:11:30 -441.108867 0.2429 BFGS: 21 16:11:31 -441.125047 0.2341 BFGS: 22 16:11:31 -441.139265 0.2245 BFGS: 23 16:11:32 -441.152161 0.2146 BFGS: 24 16:11:32 -441.164440 0.2048 BFGS: 25 16:11:32 -441.176635 0.1954 BFGS: 26 16:11:33 -441.189006 0.1865 BFGS: 27 16:11:33 -441.201551 0.1784 BFGS: 28 16:11:33 -441.214085 0.1709 BFGS: 29 16:11:34 -441.226322 0.1644 BFGS: 30 16:11:34 -441.238019 0.1586 BFGS: 31 16:11:34 -441.249142 0.1536 BFGS: 32 16:11:35 -441.260030 0.1492 BFGS: 33 16:11:35 -441.271269 0.1451 BFGS: 34 16:11:35 -441.283188 0.1406 BFGS: 35 16:11:36 -441.295532 0.1356 BFGS: 36 16:11:36 -441.307740 0.1366 BFGS: 37 16:11:36 -441.319357 0.1400 BFGS: 38 16:11:37 -441.330194 0.1365 BFGS: 39 16:11:37 -441.340259 0.1280 BFGS: 40 16:11:37 -441.349644 0.1161 BFGS: 41 16:11:37 -441.358455 0.1021 BFGS: 42 16:11:38 -441.366777 0.0888 BFGS: 43 16:11:38 -441.374667 0.0821 BFGS: 44 16:11:38 -441.382156 0.0755 BFGS: 45 16:11:38 -441.389257 0.0692 BFGS: 46 16:11:38 -441.395967 0.0632 BFGS: 47 16:11:39 -441.402278 0.0585 BFGS: 48 16:11:39 -441.408175 0.0580 BFGS: 49 16:11:39 -441.413651 0.0569 BFGS: 50 16:11:39 -441.418717 0.0524 BFGS: 51 16:11:40 -441.423439 0.0459 BFGS: 52 16:11:40 -441.427387 0.0457 BFGS: 53 16:11:40 -441.430516 0.0381 BFGS: 54 16:11:40 -441.433655 0.0408 BFGS: 55 16:11:40 -441.435143 0.0429 BFGS: 56 16:11:41 -441.436291 0.0426 BFGS: 57 16:11:41 -441.437502 0.0398 BFGS: 58 16:11:42 -441.438744 0.0346 BFGS: 59 16:11:42 -441.439727 0.0353 BFGS: 60 16:11:42 -441.440530 0.0362 BFGS: 61 16:11:43 -441.441267 0.0355 BFGS: 62 16:11:43 -441.441872 0.0335 BFGS: 63 16:11:43 -441.442286 0.0314 BFGS: 64 16:11:44 -441.442635 0.0323 BFGS: 65 16:11:44 -441.443074 0.0327 BFGS: 66 16:11:44 -441.443629 0.0315 BFGS: 67 16:11:45 -441.444183 0.0304 BFGS: 68 16:11:45 -441.444667 0.0317 BFGS: 69 16:11:45 -441.445183 0.0325 BFGS: 70 16:11:46 -441.445884 0.0324 BFGS: 71 16:11:46 -441.446760 0.0308 BFGS: 72 16:11:46 -441.447637 0.0279 BFGS: 73 16:11:46 -441.448443 0.0259 BFGS: 74 16:11:46 -441.449336 0.0271 BFGS: 75 16:11:47 -441.450458 0.0264 BFGS: 76 16:11:47 -441.451641 0.0243 BFGS: 77 16:11:47 -441.452585 0.0250 BFGS: 78 16:11:48 -441.453444 0.0220 BFGS: 79 16:11:48 -441.454445 0.0227 BFGS: 80 16:11:48 -441.455982 0.0290 BFGS: 81 16:11:49 -441.457910 0.0318 BFGS: 82 16:11:49 -441.459670 0.0344 BFGS: 83 16:11:49 -441.461266 0.0357 BFGS: 84 16:11:49 -441.462538 0.0295 BFGS: 85 16:11:50 -441.463811 0.0248 BFGS: 86 16:11:50 -441.464817 0.0255 BFGS: 87 16:11:50 -441.465595 0.0201 BFGS: 88 16:11:50 -441.466229 0.0167 BFGS: 89 16:11:51 -441.466786 0.0156 BFGS: 90 16:11:51 -441.467203 0.0139 BFGS: 91 16:11:51 -441.467504 0.0145 BFGS: 92 16:11:51 -441.467780 0.0127 BFGS: 93 16:11:52 -441.468082 0.0119 BFGS: 94 16:11:52 -441.468356 0.0112 BFGS: 95 16:11:52 -441.468550 0.0106 BFGS: 96 16:11:52 -441.468692 0.0089 BFGS: 97 16:11:53 -441.468829 0.0070 BFGS: 98 16:11:53 -441.468959 0.0070 BFGS: 99 16:11:53 -441.469051 0.0065 BFGS: 100 16:11:53 -441.469103 0.0051 BFGS: 101 16:11:54 -441.469138 0.0045 BFGS: 102 16:11:54 -441.469169 0.0037 BFGS: 103 16:11:54 -441.469197 0.0035 BFGS: 104 16:11:54 -441.469223 0.0037 BFGS: 105 16:11:55 -441.469247 0.0039 BFGS: 106 16:11:55 -441.469268 0.0036 BFGS: 107 16:11:55 -441.469284 0.0028 BFGS: 108 16:11:55 -441.469296 0.0027 BFGS: 109 16:11:56 -441.469305 0.0027 BFGS: 110 16:11:56 -441.469313 0.0027 BFGS: 111 16:11:56 -441.469320 0.0027 BFGS: 112 16:11:56 -441.469327 0.0026 BFGS: 113 16:11:57 -441.469334 0.0026 BFGS: 114 16:11:57 -441.469339 0.0027 BFGS: 115 16:11:57 -441.469343 0.0026 BFGS: 116 16:11:58 -441.469346 0.0026 BFGS: 117 16:11:58 -441.469349 0.0026 BFGS: 118 16:11:58 -441.469352 0.0025 BFGS: 119 16:11:58 -441.469355 0.0024 BFGS: 120 16:11:59 -441.469358 0.0024 BFGS: 121 16:11:59 -441.469360 0.0024 BFGS: 122 16:11:59 -441.469362 0.0024 BFGS: 123 16:11:59 -441.469363 0.0024 BFGS: 124 16:12:00 -441.469365 0.0024 BFGS: 125 16:12:00 -441.469367 0.0024 BFGS: 126 16:12:00 -441.469369 0.0023 BFGS: 127 16:12:01 -441.469372 0.0022 BFGS: 128 16:12:01 -441.469374 0.0022 BFGS: 129 16:12:01 -441.469377 0.0022 BFGS: 130 16:12:01 -441.469382 0.0022 BFGS: 131 16:12:02 -441.469388 0.0021 BFGS: 132 16:12:02 -441.469396 0.0020 BFGS: 133 16:12:02 -441.469404 0.0020 BFGS: 134 16:12:03 -441.469413 0.0019 BFGS: 135 16:12:03 -441.469422 0.0021 BFGS: 136 16:12:03 -441.469430 0.0021 BFGS: 137 16:12:03 -441.469437 0.0018 BFGS: 138 16:12:04 -441.469442 0.0017 BFGS: 139 16:12:04 -441.469447 0.0014 BFGS: 140 16:12:04 -441.469451 0.0016 BFGS: 141 16:12:05 -441.469455 0.0016 BFGS: 142 16:12:05 -441.469458 0.0014 BFGS: 143 16:12:05 -441.469460 0.0012 BFGS: 144 16:12:06 -441.469463 0.0010 BFGS: 145 16:12:06 -441.469464 0.0008 BFGS: 146 16:12:06 -441.469466 0.0008 BFGS: 147 16:12:06 -441.469467 0.0007 BFGS: 148 16:12:07 -441.469467 0.0006 BFGS: 149 16:12:07 -441.469468 0.0005 BFGS: 150 16:12:07 -441.469469 0.0006 BFGS: 151 16:12:07 -441.469469 0.0006 BFGS: 152 16:12:08 -441.469470 0.0005 BFGS: 153 16:12:08 -441.469470 0.0004 BFGS: 154 16:12:08 -441.469470 0.0004 BFGS: 155 16:12:08 -441.469471 0.0003 BFGS: 156 16:12:09 -441.469471 0.0002 BFGS: 157 16:12:09 -441.469471 0.0002 BFGS: 158 16:12:09 -441.469471 0.0002 BFGS: 159 16:12:09 -441.469471 0.0001 BFGS: 160 16:12:10 -441.469471 0.0001 BFGS: 161 16:12:10 -441.469471 0.0001 BFGS: 162 16:12:10 -441.469471 0.0001 BFGS: 163 16:12:10 -441.469471 0.0001 BFGS: 164 16:12:11 -441.469471 0.0000 BFGS: 165 16:12:11 -441.469471 0.0000 BFGS: 166 16:12:11 -441.469471 0.0000 BFGS: 167 16:12:11 -441.469471 0.0000 BFGS: 168 16:12:12 -441.469471 0.0000 BFGS: 169 16:12:12 -441.469471 0.0000 BFGS: 170 16:12:12 -441.469471 0.0000 BFGS: 171 16:12:13 -441.469471 0.0000 BFGS: 172 16:12:13 -441.469471 0.0000 BFGS: 173 16:12:13 -441.469471 0.0000 BFGS: 174 16:12:13 -441.469471 0.0000 BFGS: 175 16:12:14 -441.469471 0.0000 BFGS: 176 16:12:14 -441.469471 0.0000 BFGS: 177 16:12:14 -441.469471 0.0000 BFGS: 178 16:12:15 -441.469471 0.0000 BFGS: 179 16:12:15 -441.469471 0.0000 BFGS: 180 16:12:16 -441.469471 0.0000 BFGS: 181 16:12:16 -441.469471 0.0000 BFGS: 182 16:12:16 -441.469471 0.0000 BFGS: 183 16:12:17 -441.469471 0.0000 BFGS: 184 16:12:17 -441.469471 0.0000 BFGS: 185 16:12:17 -441.469471 0.0000 BFGS: 186 16:12:18 -441.469471 0.0000 BFGS: 187 16:12:18 -441.469471 0.0000 BFGS: 188 16:12:18 -441.469471 0.0000 BFGS: 189 16:12:19 -441.469471 0.0000 BFGS: 190 16:12:19 -441.469471 0.0000 BFGS: 191 16:12:19 -441.469471 0.0000 BFGS: 192 16:12:20 -441.469471 0.0000 BFGS: 193 16:12:20 -441.469471 0.0000 BFGS: 194 16:12:20 -441.469471 0.0000 BFGS: 195 16:12:20 -441.469471 0.0000 BFGS: 196 16:12:21 -441.469471 0.0000 BFGS: 197 16:12:21 -441.469471 0.0000 BFGS: 198 16:12:21 -441.469471 0.0000 BFGS: 199 16:12:22 -441.469471 0.0000 BFGS: 200 16:12:22 -441.469471 0.0000 BFGS: 201 16:12:22 -441.469471 0.0000 BFGS: 202 16:12:22 -441.469471 0.0000 BFGS: 203 16:12:22 -441.469471 0.0000 BFGS: 204 16:12:22 -441.469471 0.0000 BFGS: 205 16:12:23 -441.469471 0.0000 BFGS: 206 16:12:23 -441.469471 0.0000 BFGS: 207 16:12:23 -441.469471 0.0000 BFGS: 208 16:12:23 -441.469471 0.0000 BFGS: 209 16:12:23 -441.469471 0.0000 BFGS: 210 16:12:23 -441.469471 0.0000 BFGS: 211 16:12:23 -441.469471 0.0000 BFGS: 212 16:12:23 -441.469471 0.0000 BFGS: 213 16:12:23 -441.469471 0.0000 BFGS: 214 16:12:24 -441.469471 0.0000 BFGS: 215 16:12:24 -441.469471 0.0000 BFGS: 216 16:12:24 -441.469471 0.0000 BFGS: 217 16:12:24 -441.469471 0.0000 BFGS: 218 16:12:24 -441.469471 0.0000 BFGS: 219 16:12:25 -441.469471 0.0000 BFGS: 220 16:12:25 -441.469471 0.0000 BFGS: 221 16:12:25 -441.469471 0.0000 BFGS: 222 16:12:25 -441.469471 0.0000 BFGS: 223 16:12:25 -441.469471 0.0000 BFGS: 224 16:12:25 -441.469471 0.0000 BFGS: 225 16:12:26 -441.469471 0.0000 BFGS: 226 16:12:26 -441.469471 0.0000 BFGS: 227 16:12:26 -441.469471 0.0000 BFGS: 228 16:12:26 -441.469471 0.0000 BFGS: 229 16:12:27 -441.469471 0.0000 BFGS: 230 16:12:27 -441.469471 0.0000 BFGS: 231 16:12:27 -441.469471 0.0000 BFGS: 232 16:12:27 -441.469471 0.0000 BFGS: 233 16:12:28 -441.469471 0.0000 BFGS: 234 16:12:28 -441.469471 0.0000 BFGS: 235 16:12:28 -441.469471 0.0000 BFGS: 236 16:12:28 -441.469471 0.0000 BFGS: 237 16:12:28 -441.469471 0.0000 BFGS: 238 16:12:28 -441.469471 0.0000 BFGS: 239 16:12:29 -441.469471 0.0000 BFGS: 240 16:12:29 -441.469471 0.0000 BFGS: 241 16:12:29 -441.469471 0.0000 BFGS: 242 16:12:29 -441.469471 0.0000 BFGS: 243 16:12:29 -441.469471 0.0000 BFGS: 244 16:12:29 -441.469471 0.0000 BFGS: 245 16:12:29 -441.469471 0.0000 BFGS: 246 16:12:29 -441.469471 0.0000 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