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: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 ==== 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 15:18:43 -837.173478 2.353273 BFGS: 1 15:18:43 -838.582140 1.298131 BFGS: 2 15:18:43 -839.306897 0.836561 BFGS: 3 15:18:43 -839.592042 0.786058 BFGS: 4 15:18:43 -840.319086 0.813608 BFGS: 5 15:18:44 -840.767853 0.692368 BFGS: 6 15:18:44 -841.004265 0.885982 BFGS: 7 15:18:44 -841.210009 0.467113 BFGS: 8 15:18:44 -841.447078 0.413328 BFGS: 9 15:18:44 -841.543360 0.284697 BFGS: 10 15:18:44 -841.598784 0.267902 BFGS: 11 15:18:45 -841.637366 0.248528 BFGS: 12 15:18:45 -841.669314 0.162947 BFGS: 13 15:18:45 -841.696078 0.156522 BFGS: 14 15:18:45 -841.720065 0.131293 BFGS: 15 15:18:46 -841.742711 0.152682 BFGS: 16 15:18:46 -841.764962 0.170336 BFGS: 17 15:18:46 -841.786105 0.134386 BFGS: 18 15:18:46 -841.805776 0.127232 BFGS: 19 15:18:46 -841.825001 0.125341 BFGS: 20 15:18:47 -841.844514 0.132437 BFGS: 21 15:18:47 -841.864193 0.134634 BFGS: 22 15:18:47 -841.881046 0.099072 BFGS: 23 15:18:47 -841.892733 0.072444 BFGS: 24 15:18:48 -841.901688 0.073972 BFGS: 25 15:18:48 -841.910836 0.095228 BFGS: 26 15:18:48 -841.920498 0.084434 BFGS: 27 15:18:48 -841.929383 0.074566 BFGS: 28 15:18:49 -841.936567 0.068023 BFGS: 29 15:18:49 -841.942544 0.071904 BFGS: 30 15:18:50 -841.948000 0.071015 BFGS: 31 15:18:50 -841.952832 0.063963 BFGS: 32 15:18:50 -841.956980 0.067581 BFGS: 33 15:18:51 -841.961122 0.071914 BFGS: 34 15:18:51 -841.966134 0.076467 BFGS: 35 15:18:52 -841.972315 0.080288 BFGS: 36 15:18:52 -841.979008 0.082011 BFGS: 37 15:18:52 -841.985112 0.081319 BFGS: 38 15:18:53 -841.990096 0.079696 BFGS: 39 15:18:53 -841.994180 0.078928 BFGS: 40 15:18:53 -841.997948 0.079774 BFGS: 41 15:18:53 -842.002265 0.082264 BFGS: 42 15:18:54 -842.008417 0.086589 BFGS: 43 15:18:54 -842.017637 0.112049 BFGS: 44 15:18:54 -842.027347 0.120221 BFGS: 45 15:18:54 -842.037715 0.112241 BFGS: 46 15:18:55 -842.048187 0.106207 BFGS: 47 15:18:55 -842.058152 0.108712 BFGS: 48 15:18:55 -842.067209 0.109856 BFGS: 49 15:18:56 -842.075344 0.108167 BFGS: 50 15:18:56 -842.080870 0.105966 BFGS: 51 15:18:56 -842.087601 0.106303 BFGS: 52 15:18:56 -842.091887 0.104267 BFGS: 53 15:18:56 -842.097182 0.104464 BFGS: 54 15:18:57 -842.103255 0.099248 BFGS: 55 15:18:57 -842.109697 0.093892 BFGS: 56 15:18:57 -842.115020 0.086170 BFGS: 57 15:18:57 -842.118226 0.082250 BFGS: 58 15:18:57 -842.121179 0.079483 BFGS: 59 15:18:58 -842.124021 0.077764 BFGS: 60 15:18:58 -842.127395 0.075941 BFGS: 61 15:18:58 -842.130783 0.073763 BFGS: 62 15:18:58 -842.134418 0.070368 BFGS: 63 15:18:58 -842.137788 0.066005 BFGS: 64 15:18:59 -842.140612 0.061337 BFGS: 65 15:18:59 -842.143080 0.057077 BFGS: 66 15:18:59 -842.145705 0.052680 BFGS: 67 15:18:59 -842.148778 0.047797 BFGS: 68 15:19:00 -842.152387 0.046813 BFGS: 69 15:19:00 -842.155946 0.047098 BFGS: 70 15:19:00 -842.159471 0.051740 BFGS: 71 15:19:01 -842.162567 0.038325 BFGS: 72 15:19:01 -842.164214 0.035683 BFGS: 73 15:19:01 -842.165656 0.027378 BFGS: 74 15:19:02 -842.166827 0.034611 BFGS: 75 15:19:02 -842.168331 0.040832 BFGS: 76 15:19:02 -842.169936 0.034587 BFGS: 77 15:19:03 -842.171520 0.031712 BFGS: 78 15:19:03 -842.172860 0.032150 BFGS: 79 15:19:03 -842.174010 0.031849 BFGS: 80 15:19:04 -842.175012 0.031152 BFGS: 81 15:19:04 -842.175870 0.030844 BFGS: 82 15:19:04 -842.176633 0.031370 BFGS: 83 15:19:05 -842.177344 0.032690 BFGS: 84 15:19:05 -842.177958 0.034222 BFGS: 85 15:19:05 -842.178450 0.035251 BFGS: 86 15:19:05 -842.178878 0.035480 BFGS: 87 15:19:06 -842.179312 0.034954 BFGS: 88 15:19:06 -842.179769 0.033836 BFGS: 89 15:19:06 -842.180220 0.032572 BFGS: 90 15:19:06 -842.180645 0.031629 BFGS: 91 15:19:07 -842.181061 0.031182 BFGS: 92 15:19:07 -842.181472 0.031077 BFGS: 93 15:19:07 -842.181860 0.030965 BFGS: 94 15:19:08 -842.182216 0.030483 BFGS: 95 15:19:08 -842.182550 0.029526 BFGS: 96 15:19:08 -842.182864 0.028263 BFGS: 97 15:19:09 -842.183144 0.027135 BFGS: 98 15:19:09 -842.183383 0.026522 BFGS: 99 15:19:09 -842.183606 0.026475 BFGS: 100 15:19:09 -842.183837 0.026825 BFGS: 101 15:19:10 -842.184065 0.027254 BFGS: 102 15:19:10 -842.184272 0.027306 BFGS: 103 15:19:10 -842.184475 0.026738 BFGS: 104 15:19:10 -842.184722 0.025371 BFGS: 105 15:19:11 -842.185062 0.023010 BFGS: 106 15:19:11 -842.185491 0.019841 BFGS: 107 15:19:11 -842.185924 0.018930 BFGS: 108 15:19:11 -842.186273 0.015227 BFGS: 109 15:19:12 -842.186548 0.014683 BFGS: 110 15:19:12 -842.186811 0.014479 BFGS: 111 15:19:12 -842.187108 0.015059 BFGS: 112 15:19:13 -842.187422 0.013218 BFGS: 113 15:19:13 -842.187708 0.012910 BFGS: 114 15:19:13 -842.187936 0.010678 BFGS: 115 15:19:14 -842.188113 0.010304 BFGS: 116 15:19:14 -842.188256 0.008877 BFGS: 117 15:19:14 -842.188378 0.008846 BFGS: 118 15:19:15 -842.188489 0.007750 BFGS: 119 15:19:15 -842.188601 0.009076 BFGS: 120 15:19:15 -842.188718 0.008992 BFGS: 121 15:19:15 -842.188823 0.007574 BFGS: 122 15:19:16 -842.188893 0.005399 BFGS: 123 15:19:16 -842.188934 0.004953 BFGS: 124 15:19:16 -842.188966 0.004727 BFGS: 125 15:19:16 -842.189003 0.005574 BFGS: 126 15:19:17 -842.189046 0.006366 BFGS: 127 15:19:17 -842.189088 0.004908 BFGS: 128 15:19:17 -842.189122 0.003621 BFGS: 129 15:19:17 -842.189144 0.003982 BFGS: 130 15:19:17 -842.189156 0.003189 BFGS: 131 15:19:18 -842.189165 0.003080 BFGS: 132 15:19:18 -842.189172 0.003060 BFGS: 133 15:19:18 -842.189180 0.003197 BFGS: 134 15:19:19 -842.189188 0.003206 BFGS: 135 15:19:19 -842.189194 0.003267 BFGS: 136 15:19:19 -842.189199 0.003274 BFGS: 137 15:19:19 -842.189204 0.003220 BFGS: 138 15:19:20 -842.189210 0.003119 BFGS: 139 15:19:20 -842.189215 0.003016 BFGS: 140 15:19:20 -842.189219 0.002976 BFGS: 141 15:19:20 -842.189222 0.003001 BFGS: 142 15:19:21 -842.189226 0.003076 BFGS: 143 15:19:21 -842.189229 0.003172 BFGS: 144 15:19:21 -842.189233 0.003242 BFGS: 145 15:19:21 -842.189237 0.003250 BFGS: 146 15:19:22 -842.189240 0.003199 BFGS: 147 15:19:22 -842.189242 0.003113 BFGS: 148 15:19:23 -842.189245 0.003021 BFGS: 149 15:19:23 -842.189248 0.002936 BFGS: 150 15:19:24 -842.189253 0.002868 BFGS: 151 15:19:24 -842.189259 0.002825 BFGS: 152 15:19:25 -842.189268 0.002805 BFGS: 153 15:19:25 -842.189278 0.002780 BFGS: 154 15:19:25 -842.189288 0.002708 BFGS: 155 15:19:26 -842.189298 0.002569 BFGS: 156 15:19:27 -842.189305 0.002389 BFGS: 157 15:19:27 -842.189311 0.002220 BFGS: 158 15:19:28 -842.189316 0.002075 BFGS: 159 15:19:29 -842.189321 0.002369 BFGS: 160 15:19:29 -842.189328 0.002420 BFGS: 161 15:19:30 -842.189335 0.002484 BFGS: 162 15:19:30 -842.189342 0.002290 BFGS: 163 15:19:30 -842.189349 0.002290 BFGS: 164 15:19:31 -842.189356 0.002646 BFGS: 165 15:19:31 -842.189363 0.002576 BFGS: 166 15:19:32 -842.189369 0.001935 BFGS: 167 15:19:32 -842.189374 0.001708 BFGS: 168 15:19:32 -842.189377 0.001677 BFGS: 169 15:19:33 -842.189380 0.001069 BFGS: 170 15:19:33 -842.189381 0.001025 BFGS: 171 15:19:34 -842.189382 0.000971 BFGS: 172 15:19:34 -842.189383 0.000679 BFGS: 173 15:19:34 -842.189383 0.000458 BFGS: 174 15:19:35 -842.189383 0.000499 BFGS: 175 15:19:35 -842.189384 0.000374 BFGS: 176 15:19:36 -842.189384 0.000271 BFGS: 177 15:19:36 -842.189384 0.000249 BFGS: 178 15:19:36 -842.189384 0.000235 BFGS: 179 15:19:37 -842.189384 0.000224 BFGS: 180 15:19:37 -842.189384 0.000212 BFGS: 181 15:19:37 -842.189384 0.000217 BFGS: 182 15:19:38 -842.189384 0.000221 BFGS: 183 15:19:38 -842.189384 0.000224 BFGS: 184 15:19:38 -842.189384 0.000225 BFGS: 185 15:19:39 -842.189384 0.000226 BFGS: 186 15:19:39 -842.189384 0.000225 BFGS: 187 15:19:40 -842.189384 0.000223 BFGS: 188 15:19:40 -842.189384 0.000221 BFGS: 189 15:19:40 -842.189384 0.000218 BFGS: 190 15:19:41 -842.189384 0.000215 BFGS: 191 15:19:41 -842.189384 0.000214 BFGS: 192 15:19:42 -842.189384 0.000211 BFGS: 193 15:19:42 -842.189384 0.000207 BFGS: 194 15:19:42 -842.189384 0.000200 BFGS: 195 15:19:43 -842.189384 0.000263 BFGS: 196 15:19:44 -842.189384 0.000301 BFGS: 197 15:19:44 -842.189385 0.000342 BFGS: 198 15:19:45 -842.189385 0.000275 BFGS: 199 15:19:45 -842.189385 0.000191 BFGS: 200 15:19:45 -842.189385 0.000135 BFGS: 201 15:19:46 -842.189385 0.000142 BFGS: 202 15:19:46 -842.189385 0.000127 BFGS: 203 15:19:46 -842.189385 0.000135 BFGS: 204 15:19:47 -842.189385 0.000127 BFGS: 205 15:19:47 -842.189385 0.000130 BFGS: 206 15:19:47 -842.189385 0.000182 BFGS: 207 15:19:47 -842.189385 0.000166 BFGS: 208 15:19:48 -842.189385 0.000100 BFGS: 209 15:19:48 -842.189385 0.000085 BFGS: 210 15:19:48 -842.189385 0.000069 BFGS: 211 15:19:49 -842.189385 0.000058 BFGS: 212 15:19:49 -842.189385 0.000053 BFGS: 213 15:19:49 -842.189385 0.000054 BFGS: 214 15:19:50 -842.189385 0.000077 BFGS: 215 15:19:50 -842.189385 0.000081 BFGS: 216 15:19:50 -842.189385 0.000053 BFGS: 217 15:19:51 -842.189385 0.000031 BFGS: 218 15:19:51 -842.189385 0.000020 BFGS: 219 15:19:51 -842.189385 0.000013 BFGS: 220 15:19:51 -842.189385 0.000014 BFGS: 221 15:19:52 -842.189385 0.000015 BFGS: 222 15:19:52 -842.189385 0.000016 BFGS: 223 15:19:52 -842.189385 0.000017 BFGS: 224 15:19:53 -842.189385 0.000013 BFGS: 225 15:19:53 -842.189385 0.000007 BFGS: 226 15:19:53 -842.189385 0.000003 BFGS: 227 15:19:54 -842.189385 0.000001 BFGS: 228 15:19:54 -842.189385 0.000000 BFGS: 229 15:19:55 -842.189385 0.000000 BFGS: 230 15:19:55 -842.189385 0.000000 BFGS: 231 15:19:55 -842.189385 0.000000 BFGS: 232 15:19:56 -842.189385 0.000000 BFGS: 233 15:19:56 -842.189385 0.000000 BFGS: 234 15:19:57 -842.189385 0.000000 BFGS: 235 15:19:57 -842.189385 0.000000 BFGS: 236 15:19:57 -842.189385 0.000000 BFGS: 237 15:19:58 -842.189385 0.000000 Minimization converged after 237 steps. Maximum force component: 5.7056745283307064e-09 eV/Angstrom Maximum stress component: 1.493932881206589e-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 = [[5.47119799e-18 5.00021628e-01 2.50000000e-01] [5.00000000e-01 2.16283294e-05 2.50000000e-01] [0.00000000e+00 4.99978372e-01 7.50000000e-01] [5.00000000e-01 9.99978372e-01 7.50000000e-01] [3.04099183e-01 9.68008303e-01 5.99518888e-01] [6.95900817e-01 9.68008303e-01 9.00481112e-01] [8.04099183e-01 4.68008303e-01 5.99518888e-01] [1.95900817e-01 4.68008303e-01 9.00481112e-01] [6.95900817e-01 3.19916966e-02 4.00481112e-01] [3.04099183e-01 3.19916966e-02 9.95188879e-02] [1.95900817e-01 5.31991697e-01 4.00481112e-01] [8.04099183e-01 5.31991697e-01 9.95188879e-02] [1.45139702e-01 7.14289834e-02 8.07925678e-01] [8.54860298e-01 7.14289834e-02 6.92074322e-01] [6.45139702e-01 5.71428983e-01 8.07925678e-01] [3.54860298e-01 5.71428983e-01 6.92074322e-01] [8.54860298e-01 9.28571017e-01 1.92074322e-01] [1.45139702e-01 9.28571017e-01 3.07925678e-01] [3.54860298e-01 4.28571017e-01 1.92074322e-01] [6.45139702e-01 4.28571017e-01 3.07925678e-01] [1.45824318e-01 9.38725854e-01 6.79559547e-01] [8.54175682e-01 9.38725854e-01 8.20440453e-01] [6.45824318e-01 4.38725854e-01 6.79559547e-01] [3.54175682e-01 4.38725854e-01 8.20440453e-01] [8.54175682e-01 6.12741463e-02 3.20440453e-01] [1.45824318e-01 6.12741463e-02 1.79559547e-01] [3.54175682e-01 5.61274146e-01 3.20440453e-01] [6.45824318e-01 5.61274146e-01 1.79559547e-01] [9.00784540e-02 9.57476476e-01 5.01657637e-01] [9.09921546e-01 9.57476476e-01 9.98342363e-01] [5.90078454e-01 4.57476476e-01 5.01657637e-01] [4.09921546e-01 4.57476476e-01 9.98342363e-01] [9.09921546e-01 4.25235238e-02 4.98342363e-01] [9.00784540e-02 4.25235238e-02 1.65763713e-03] [4.09921546e-01 5.42523524e-01 4.98342363e-01] [5.90078454e-01 5.42523524e-01 1.65763713e-03] [6.04907507e-01 3.20420238e-01 8.00870653e-01] [3.95092493e-01 3.20420238e-01 6.99129347e-01] [1.04907507e-01 8.20420238e-01 8.00870653e-01] [8.95092493e-01 8.20420238e-01 6.99129347e-01] [3.95092493e-01 6.79579762e-01 1.99129347e-01] [6.04907507e-01 6.79579762e-01 3.00870653e-01] [8.95092493e-01 1.79579762e-01 1.99129347e-01] [1.04907507e-01 1.79579762e-01 3.00870653e-01] [5.39924798e-01 2.46502273e-01 6.81878277e-01] [4.60075202e-01 2.46502273e-01 8.18121723e-01] [3.99247981e-02 7.46502273e-01 6.81878277e-01] [9.60075202e-01 7.46502273e-01 8.18121723e-01] [4.60075202e-01 7.53497727e-01 3.18121723e-01] [5.39924798e-01 7.53497727e-01 1.81878277e-01] [9.60075202e-01 2.53497727e-01 3.18121723e-01] [3.99247981e-02 2.53497727e-01 1.81878277e-01] [7.83733426e-01 1.54277510e-01 6.16926193e-01] [2.16266574e-01 1.54277510e-01 8.83073807e-01] [2.83733426e-01 6.54277510e-01 6.16926193e-01] [7.16266574e-01 6.54277510e-01 8.83073807e-01] [2.16266574e-01 8.45722490e-01 3.83073807e-01] [7.83733426e-01 8.45722490e-01 1.16926193e-01] [7.16266574e-01 3.45722490e-01 3.83073807e-01] [2.83733426e-01 3.45722490e-01 1.16926193e-01] [2.49471264e-01 7.68751231e-01 7.73168242e-01] [7.50528736e-01 7.68751231e-01 7.26831758e-01] [7.49471264e-01 2.68751231e-01 7.73168242e-01] [2.50528736e-01 2.68751231e-01 7.26831758e-01] [7.50528736e-01 2.31248769e-01 2.26831758e-01] [2.49471264e-01 2.31248769e-01 2.73168242e-01] [2.50528736e-01 7.31248769e-01 2.26831758e-01] [7.49471264e-01 7.31248769e-01 2.73168242e-01] [6.66019583e-01 2.19268630e-01 8.81362399e-01] [3.33980417e-01 2.19268630e-01 6.18637601e-01] [1.66019583e-01 7.19268630e-01 8.81362399e-01] [8.33980417e-01 7.19268630e-01 6.18637601e-01] [3.33980417e-01 7.80731370e-01 1.18637601e-01] [6.66019583e-01 7.80731370e-01 3.81362399e-01] [8.33980417e-01 2.80731370e-01 1.18637601e-01] [1.66019583e-01 2.80731370e-01 3.81362399e-01] [7.09666361e-01 1.05224597e-01 7.55832021e-01] [2.90333639e-01 1.05224597e-01 7.44167979e-01] [2.09666361e-01 6.05224597e-01 7.55832021e-01] [7.90333639e-01 6.05224597e-01 7.44167979e-01] [2.90333639e-01 8.94775403e-01 2.44167979e-01] [7.09666361e-01 8.94775403e-01 2.55832021e-01] [7.90333639e-01 3.94775403e-01 2.44167979e-01] [2.09666361e-01 3.94775403e-01 2.55832021e-01] [5.55210528e-01 9.70012260e-02 6.03035194e-01] [4.44789472e-01 9.70012260e-02 8.96964806e-01] [5.52105281e-02 5.97001226e-01 6.03035194e-01] [9.44789472e-01 5.97001226e-01 8.96964806e-01] [4.44789472e-01 9.02998774e-01 3.96964806e-01] [5.55210528e-01 9.02998774e-01 1.03035194e-01] [9.44789472e-01 4.02998774e-01 3.96964806e-01] [5.52105281e-02 4.02998774e-01 1.03035194e-01] [2.29535251e-01 8.77177400e-01 6.10111403e-01] [7.70464749e-01 8.77177400e-01 8.89888597e-01] [7.29535251e-01 3.77177400e-01 6.10111403e-01] [2.70464749e-01 3.77177400e-01 8.89888597e-01] [7.70464749e-01 1.22822600e-01 3.89888597e-01] [2.29535251e-01 1.22822600e-01 1.10111403e-01] [2.70464749e-01 6.22822600e-01 3.89888597e-01] [7.29535251e-01 6.22822600e-01 1.10111403e-01] [5.35357332e-01 7.43733509e-01 8.16730668e-01] [4.64642668e-01 7.43733509e-01 6.83269332e-01] [3.53573317e-02 2.43733509e-01 8.16730668e-01] [9.64642668e-01 2.43733509e-01 6.83269332e-01] [4.64642668e-01 2.56266491e-01 1.83269332e-01] [5.35357332e-01 2.56266491e-01 3.16730668e-01] [9.64642668e-01 7.56266491e-01 1.83269332e-01] [3.53573317e-02 7.56266491e-01 3.16730668e-01] [4.76788130e-01 6.53872050e-01 4.92007114e-01] [5.23211870e-01 6.53872050e-01 7.99288554e-03] [9.76788130e-01 1.53872050e-01 4.92007114e-01] [2.32118697e-02 1.53872050e-01 7.99288554e-03] [5.23211870e-01 3.46127950e-01 5.07992886e-01] [4.76788130e-01 3.46127950e-01 9.92007114e-01] [2.32118697e-02 8.46127950e-01 5.07992886e-01] [9.76788130e-01 8.46127950e-01 9.92007114e-01] [6.03844863e-01 6.77557671e-01 6.81402041e-01] [3.96155137e-01 6.77557671e-01 8.18597959e-01] [1.03844863e-01 1.77557671e-01 6.81402041e-01] [8.96155137e-01 1.77557671e-01 8.18597959e-01] [3.96155137e-01 3.22442329e-01 3.18597959e-01] [6.03844863e-01 3.22442329e-01 1.81402041e-01] [8.96155137e-01 8.22442329e-01 3.18597959e-01] [1.03844863e-01 8.22442329e-01 1.81402041e-01] [5.66527241e-01 6.10804242e-01 4.95469376e-01] [4.33472759e-01 6.10804242e-01 4.53062396e-03] [6.65272413e-02 1.10804242e-01 4.95469376e-01] [9.33472759e-01 1.10804242e-01 4.53062396e-03] [4.33472759e-01 3.89195758e-01 5.04530624e-01] [5.66527241e-01 3.89195758e-01 9.95469376e-01] [9.33472759e-01 8.89195758e-01 5.04530624e-01] [6.65272413e-02 8.89195758e-01 9.95469376e-01] [4.48236421e-01 8.95741504e-01 6.36432954e-01] [5.51763579e-01 8.95741504e-01 8.63567046e-01] [9.48236421e-01 3.95741504e-01 6.36432954e-01] [5.17635787e-02 3.95741504e-01 8.63567046e-01] [5.51763579e-01 1.04258496e-01 3.63567046e-01] [4.48236421e-01 1.04258496e-01 1.36432954e-01] [5.17635787e-02 6.04258496e-01 3.63567046e-01] [9.48236421e-01 6.04258496e-01 1.36432954e-01] [6.68852213e-01 7.85675867e-01 6.17625004e-01] [3.31147787e-01 7.85675867e-01 8.82374996e-01] [1.68852213e-01 2.85675867e-01 6.17625004e-01] [8.31147787e-01 2.85675867e-01 8.82374996e-01] [3.31147787e-01 2.14324133e-01 3.82374996e-01] [6.68852213e-01 2.14324133e-01 1.17625004e-01] [8.31147787e-01 7.14324133e-01 3.82374996e-01] [1.68852213e-01 7.14324133e-01 1.17625004e-01] [6.34706852e-01 9.10683206e-01 7.39602225e-01] [3.65293148e-01 9.10683206e-01 7.60397775e-01] [1.34706852e-01 4.10683206e-01 7.39602225e-01] [8.65293148e-01 4.10683206e-01 7.60397775e-01] [3.65293148e-01 8.93167943e-02 2.60397775e-01] [6.34706852e-01 8.93167943e-02 2.39602225e-01] [8.65293148e-01 5.89316794e-01 2.60397775e-01] [1.34706852e-01 5.89316794e-01 2.39602225e-01] [6.44101922e-01 4.87836170e-02 6.07178415e-01] [3.55898078e-01 4.87836170e-02 8.92821585e-01] [1.44101922e-01 5.48783617e-01 6.07178415e-01] [8.55898078e-01 5.48783617e-01 8.92821585e-01] [3.55898078e-01 9.51216383e-01 3.92821585e-01] [6.44101922e-01 9.51216383e-01 1.07178415e-01] [8.55898078e-01 4.51216383e-01 3.92821585e-01] [1.44101922e-01 4.51216383e-01 1.07178415e-01]] cellpar = Cell([[25.41070497383533, -8.371768823592235e-19, 0.09890806784170153], [-4.98218062859418e-19, 15.064034716565999, -5.7936724981271585e-18], [0.7833667293227254, -3.786585162730712e-18, 9.962942480896718]]) forces = [[-1.17598520e-28 3.48109461e-09 -1.33835787e-27] [-1.17598520e-28 3.48109461e-09 -1.33835787e-27] [ 1.13839986e-28 -3.48109461e-09 1.33834324e-27] [ 1.15092831e-28 -3.48109461e-09 1.33834812e-27] [ 2.52208376e-09 6.97131935e-10 1.93999985e-09] [-2.52208376e-09 6.97131935e-10 -1.93999985e-09] [ 2.52208376e-09 6.97131935e-10 1.93999985e-09] [-2.52208376e-09 6.97131935e-10 -1.93999985e-09] [-2.52208376e-09 -6.97131935e-10 -1.93999985e-09] [ 2.52208376e-09 -6.97131935e-10 1.93999985e-09] [-2.52208376e-09 -6.97131935e-10 -1.93999985e-09] [ 2.52208376e-09 -6.97131935e-10 1.93999985e-09] [-1.50416300e-09 3.66402066e-11 -1.64161432e-09] [ 1.50416300e-09 3.66402066e-11 1.64161432e-09] [-1.50416300e-09 3.66402066e-11 -1.64161432e-09] [ 1.50416300e-09 3.66402066e-11 1.64161432e-09] [ 1.50416300e-09 -3.66402066e-11 1.64161432e-09] [-1.50416300e-09 -3.66402066e-11 -1.64161432e-09] [ 1.50416300e-09 -3.66402066e-11 1.64161432e-09] [-1.50416300e-09 -3.66402066e-11 -1.64161432e-09] [-3.29732863e-09 9.55771357e-10 -3.54291938e-09] [ 3.29732863e-09 9.55771357e-10 3.54291938e-09] [-3.29732863e-09 9.55771357e-10 -3.54291938e-09] [ 3.29732863e-09 9.55771357e-10 3.54291938e-09] [ 3.29732863e-09 -9.55771357e-10 3.54291938e-09] [-3.29732863e-09 -9.55771357e-10 -3.54291938e-09] [ 3.29732863e-09 -9.55771357e-10 3.54291938e-09] [-3.29732863e-09 -9.55771357e-10 -3.54291938e-09] [ 3.22644429e-09 3.35969815e-09 5.40976508e-09] [-3.22644429e-09 3.35969815e-09 -5.40976508e-09] [ 3.22644429e-09 3.35969815e-09 5.40976508e-09] [-3.22644429e-09 3.35969815e-09 -5.40976508e-09] [-3.22644429e-09 -3.35969815e-09 -5.40976508e-09] [ 3.22644429e-09 -3.35969815e-09 5.40976508e-09] [-3.22644429e-09 -3.35969815e-09 -5.40976508e-09] [ 3.22644429e-09 -3.35969815e-09 5.40976508e-09] [-1.61717796e-09 5.10684500e-10 7.78566898e-10] [ 1.61717796e-09 5.10684500e-10 -7.78566898e-10] [-1.61717796e-09 5.10684500e-10 7.78566898e-10] [ 1.61717796e-09 5.10684500e-10 -7.78566898e-10] [ 1.61717796e-09 -5.10684500e-10 -7.78566898e-10] [-1.61717796e-09 -5.10684500e-10 7.78566898e-10] [ 1.61717796e-09 -5.10684500e-10 -7.78566898e-10] [-1.61717796e-09 -5.10684500e-10 7.78566898e-10] [-1.22295137e-09 -2.08097650e-09 2.04915754e-09] [ 1.22295137e-09 -2.08097650e-09 -2.04915754e-09] [-1.22295137e-09 -2.08097650e-09 2.04915754e-09] [ 1.22295137e-09 -2.08097650e-09 -2.04915754e-09] [ 1.22295137e-09 2.08097650e-09 -2.04915754e-09] [-1.22295137e-09 2.08097650e-09 2.04915754e-09] [ 1.22295137e-09 2.08097650e-09 -2.04915754e-09] [-1.22295137e-09 2.08097650e-09 2.04915754e-09] [-5.39376314e-09 4.07931703e-09 5.70567453e-09] [ 5.39376314e-09 4.07931703e-09 -5.70567453e-09] [-5.39376314e-09 4.07931703e-09 5.70567453e-09] [ 5.39376314e-09 4.07931703e-09 -5.70567453e-09] [ 5.39376314e-09 -4.07931703e-09 -5.70567453e-09] [-5.39376314e-09 -4.07931703e-09 5.70567453e-09] [ 5.39376314e-09 -4.07931703e-09 -5.70567453e-09] [-5.39376314e-09 -4.07931703e-09 5.70567453e-09] [ 9.08040585e-11 -3.91224278e-09 -9.25599754e-10] [-9.08040585e-11 -3.91224278e-09 9.25599754e-10] [ 9.08040585e-11 -3.91224278e-09 -9.25599754e-10] [-9.08040585e-11 -3.91224278e-09 9.25599754e-10] [-9.08040585e-11 3.91224278e-09 9.25599754e-10] [ 9.08040585e-11 3.91224278e-09 -9.25599754e-10] [-9.08040585e-11 3.91224278e-09 9.25599754e-10] [ 9.08040585e-11 3.91224278e-09 -9.25599754e-10] [ 1.90554774e-09 -1.48898872e-09 -6.64781340e-10] [-1.90554774e-09 -1.48898872e-09 6.64781340e-10] [ 1.90554774e-09 -1.48898872e-09 -6.64781340e-10] [-1.90554774e-09 -1.48898872e-09 6.64781340e-10] [-1.90554774e-09 1.48898872e-09 6.64781340e-10] [ 1.90554774e-09 1.48898872e-09 -6.64781340e-10] [-1.90554774e-09 1.48898872e-09 6.64781340e-10] [ 1.90554774e-09 1.48898872e-09 -6.64781340e-10] [ 2.81353590e-09 1.95052802e-09 -1.08445639e-09] [-2.81353590e-09 1.95052802e-09 1.08445639e-09] [ 2.81353590e-09 1.95052802e-09 -1.08445639e-09] [-2.81353590e-09 1.95052802e-09 1.08445639e-09] [-2.81353590e-09 -1.95052802e-09 1.08445639e-09] [ 2.81353590e-09 -1.95052802e-09 -1.08445639e-09] [-2.81353590e-09 -1.95052802e-09 1.08445639e-09] [ 2.81353590e-09 -1.95052802e-09 -1.08445639e-09] [ 6.75866547e-10 3.56831515e-09 -2.88156491e-09] [-6.75866547e-10 3.56831515e-09 2.88156491e-09] [ 6.75866547e-10 3.56831515e-09 -2.88156491e-09] [-6.75866547e-10 3.56831515e-09 2.88156491e-09] [-6.75866547e-10 -3.56831515e-09 2.88156491e-09] [ 6.75866547e-10 -3.56831515e-09 -2.88156491e-09] [-6.75866547e-10 -3.56831515e-09 2.88156491e-09] [ 6.75866547e-10 -3.56831515e-09 -2.88156491e-09] [-7.67388787e-10 6.27636391e-10 1.48756648e-09] [ 7.67388787e-10 6.27636391e-10 -1.48756648e-09] [-7.67388787e-10 6.27636391e-10 1.48756648e-09] [ 7.67388787e-10 6.27636391e-10 -1.48756648e-09] [ 7.67388787e-10 -6.27636391e-10 -1.48756648e-09] [-7.67388787e-10 -6.27636391e-10 1.48756648e-09] [ 7.67388787e-10 -6.27636391e-10 -1.48756648e-09] [-7.67388787e-10 -6.27636391e-10 1.48756648e-09] [-1.90193465e-09 2.54556625e-09 -2.30525883e-09] [ 1.90193465e-09 2.54556625e-09 2.30525883e-09] [-1.90193465e-09 2.54556625e-09 -2.30525883e-09] [ 1.90193465e-09 2.54556625e-09 2.30525883e-09] [ 1.90193465e-09 -2.54556625e-09 2.30525883e-09] [-1.90193465e-09 -2.54556625e-09 -2.30525883e-09] [ 1.90193465e-09 -2.54556625e-09 2.30525883e-09] [-1.90193465e-09 -2.54556625e-09 -2.30525883e-09] [ 8.84087161e-10 -2.35423445e-10 -3.67842799e-10] [-8.84087161e-10 -2.35423445e-10 3.67842799e-10] [ 8.84087161e-10 -2.35423445e-10 -3.67842799e-10] [-8.84087161e-10 -2.35423445e-10 3.67842799e-10] [-8.84087161e-10 2.35423445e-10 3.67842799e-10] [ 8.84087161e-10 2.35423445e-10 -3.67842799e-10] [-8.84087161e-10 2.35423445e-10 3.67842799e-10] [ 8.84087161e-10 2.35423445e-10 -3.67842799e-10] [ 2.34160281e-11 -1.41502160e-09 -3.19081753e-09] [-2.34160281e-11 -1.41502160e-09 3.19081753e-09] [ 2.34160281e-11 -1.41502160e-09 -3.19081753e-09] [-2.34160281e-11 -1.41502160e-09 3.19081753e-09] [-2.34160281e-11 1.41502160e-09 3.19081753e-09] [ 2.34160281e-11 1.41502160e-09 -3.19081753e-09] [-2.34160281e-11 1.41502160e-09 3.19081753e-09] [ 2.34160281e-11 1.41502160e-09 -3.19081753e-09] [ 2.10462386e-09 -1.45357479e-09 1.10326869e-09] [-2.10462386e-09 -1.45357479e-09 -1.10326869e-09] [ 2.10462386e-09 -1.45357479e-09 1.10326869e-09] [-2.10462386e-09 -1.45357479e-09 -1.10326869e-09] [-2.10462386e-09 1.45357479e-09 -1.10326869e-09] [ 2.10462386e-09 1.45357479e-09 1.10326869e-09] [-2.10462386e-09 1.45357479e-09 -1.10326869e-09] [ 2.10462386e-09 1.45357479e-09 1.10326869e-09] [-2.65833423e-09 1.06914633e-09 -2.96283516e-09] [ 2.65833423e-09 1.06914633e-09 2.96283516e-09] [-2.65833423e-09 1.06914633e-09 -2.96283516e-09] [ 2.65833423e-09 1.06914633e-09 2.96283516e-09] [ 2.65833423e-09 -1.06914633e-09 2.96283516e-09] [-2.65833423e-09 -1.06914633e-09 -2.96283516e-09] [ 2.65833423e-09 -1.06914633e-09 2.96283516e-09] [-2.65833423e-09 -1.06914633e-09 -2.96283516e-09] [ 3.73657411e-10 -7.12052581e-10 1.51032515e-09] [-3.73657411e-10 -7.12052581e-10 -1.51032515e-09] [ 3.73657411e-10 -7.12052581e-10 1.51032515e-09] [-3.73657411e-10 -7.12052581e-10 -1.51032515e-09] [-3.73657411e-10 7.12052581e-10 -1.51032515e-09] [ 3.73657411e-10 7.12052581e-10 1.51032515e-09] [-3.73657411e-10 7.12052581e-10 -1.51032515e-09] [ 3.73657411e-10 7.12052581e-10 1.51032515e-09] [-6.12340089e-10 1.21441046e-09 1.20356227e-09] [ 6.12340089e-10 1.21441046e-09 -1.20356227e-09] [-6.12340089e-10 1.21441046e-09 1.20356227e-09] [ 6.12340089e-10 1.21441046e-09 -1.20356227e-09] [ 6.12340089e-10 -1.21441046e-09 -1.20356227e-09] [-6.12340089e-10 -1.21441046e-09 1.20356227e-09] [ 6.12340089e-10 -1.21441046e-09 -1.20356227e-09] [-6.12340089e-10 -1.21441046e-09 1.20356227e-09] [-9.42021799e-11 -9.76403139e-10 6.51486218e-10] [ 9.42021799e-11 -9.76403139e-10 -6.51486218e-10] [-9.42021799e-11 -9.76403139e-10 6.51486218e-10] [ 9.42021799e-11 -9.76403139e-10 -6.51486218e-10] [ 9.42021799e-11 9.76403139e-10 -6.51486218e-10] [-9.42021799e-11 9.76403139e-10 6.51486218e-10] [ 9.42021799e-11 9.76403139e-10 -6.51486218e-10] [-9.42021799e-11 9.76403139e-10 6.51486218e-10]] stress = [-3.90905614e-12 1.86034893e-12 6.87094966e-13 4.95169427e-31 1.49393288e-11 -1.45995685e-31] energy per atom = -5.135301129814654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0