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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 09:36:21 -735.334811 0.604094 BFGS: 1 09:36:21 -735.483183 0.449107 BFGS: 2 09:36:22 -735.632186 0.218073 BFGS: 3 09:36:22 -735.656369 0.235225 BFGS: 4 09:36:23 -735.737840 0.213442 BFGS: 5 09:36:24 -735.761923 0.190233 BFGS: 6 09:36:25 -735.781968 0.185082 BFGS: 7 09:36:26 -735.794480 0.184687 BFGS: 8 09:36:26 -735.805293 0.186893 BFGS: 9 09:36:27 -735.812483 0.188892 BFGS: 10 09:36:29 -735.819778 0.189143 BFGS: 11 09:36:30 -735.829083 0.186102 BFGS: 12 09:36:32 -735.841862 0.177991 BFGS: 13 09:36:34 -735.856517 0.166144 BFGS: 14 09:36:35 -735.871045 0.154301 BFGS: 15 09:36:36 -735.885302 0.143547 BFGS: 16 09:36:37 -735.898653 0.134257 BFGS: 17 09:36:39 -735.910618 0.126384 BFGS: 18 09:36:40 -735.921055 0.119669 BFGS: 19 09:36:42 -735.930340 0.113691 BFGS: 20 09:36:43 -735.939468 0.107791 BFGS: 21 09:36:44 -735.948866 0.101622 BFGS: 22 09:36:44 -735.959351 0.093180 BFGS: 23 09:36:45 -735.967785 0.084298 BFGS: 24 09:36:46 -735.974872 0.075205 BFGS: 25 09:36:48 -735.981251 0.066612 BFGS: 26 09:36:50 -735.988068 0.065111 BFGS: 27 09:36:51 -735.995021 0.063061 BFGS: 28 09:36:52 -736.002042 0.061178 BFGS: 29 09:36:53 -736.007677 0.054054 BFGS: 30 09:36:54 -736.011491 0.047010 BFGS: 31 09:36:55 -736.014731 0.047342 BFGS: 32 09:36:56 -736.017398 0.040054 BFGS: 33 09:36:58 -736.019759 0.034380 BFGS: 34 09:36:58 -736.021642 0.035284 BFGS: 35 09:36:59 -736.023149 0.038222 BFGS: 36 09:36:59 -736.024318 0.039744 BFGS: 37 09:37:00 -736.025159 0.039687 BFGS: 38 09:37:01 -736.025747 0.038775 BFGS: 39 09:37:02 -736.026248 0.037802 BFGS: 40 09:37:03 -736.026777 0.037193 BFGS: 41 09:37:03 -736.027331 0.037269 BFGS: 42 09:37:04 -736.027843 0.037986 BFGS: 43 09:37:06 -736.028288 0.038859 BFGS: 44 09:37:06 -736.028693 0.039384 BFGS: 45 09:37:07 -736.029086 0.039269 BFGS: 46 09:37:09 -736.029475 0.038500 BFGS: 47 09:37:10 -736.029880 0.037329 BFGS: 48 09:37:11 -736.030348 0.036046 BFGS: 49 09:37:11 -736.030891 0.034965 BFGS: 50 09:37:13 -736.031454 0.034379 BFGS: 51 09:37:14 -736.031969 0.034259 BFGS: 52 09:37:15 -736.032444 0.034217 BFGS: 53 09:37:15 -736.032952 0.033804 BFGS: 54 09:37:17 -736.033555 0.032633 BFGS: 55 09:37:17 -736.034251 0.030558 BFGS: 56 09:37:18 -736.034995 0.027914 BFGS: 57 09:37:19 -736.035750 0.025328 BFGS: 58 09:37:20 -736.036509 0.023296 BFGS: 59 09:37:20 -736.037276 0.023946 BFGS: 60 09:37:21 -736.038060 0.026014 BFGS: 61 09:37:22 -736.038864 0.028377 BFGS: 62 09:37:23 -736.039688 0.024918 BFGS: 63 09:37:23 -736.040539 0.024422 BFGS: 64 09:37:24 -736.041440 0.025310 BFGS: 65 09:37:25 -736.042376 0.029678 BFGS: 66 09:37:25 -736.043238 0.026246 BFGS: 67 09:37:26 -736.043894 0.019664 BFGS: 68 09:37:26 -736.044340 0.015042 BFGS: 69 09:37:27 -736.044671 0.014655 BFGS: 70 09:37:28 -736.044935 0.015541 BFGS: 71 09:37:29 -736.045111 0.009719 BFGS: 72 09:37:30 -736.045201 0.006835 BFGS: 73 09:37:31 -736.045248 0.005798 BFGS: 74 09:37:32 -736.045285 0.006222 BFGS: 75 09:37:33 -736.045319 0.005161 BFGS: 76 09:37:35 -736.045348 0.003882 BFGS: 77 09:37:35 -736.045368 0.003021 BFGS: 78 09:37:36 -736.045382 0.002871 BFGS: 79 09:37:37 -736.045392 0.002863 BFGS: 80 09:37:37 -736.045400 0.002462 BFGS: 81 09:37:38 -736.045406 0.002341 BFGS: 82 09:37:39 -736.045412 0.001896 BFGS: 83 09:37:40 -736.045418 0.001829 BFGS: 84 09:37:41 -736.045421 0.001781 BFGS: 85 09:37:41 -736.045424 0.001759 BFGS: 86 09:37:41 -736.045426 0.001766 BFGS: 87 09:37:42 -736.045428 0.001796 BFGS: 88 09:37:43 -736.045430 0.001833 BFGS: 89 09:37:44 -736.045432 0.001852 BFGS: 90 09:37:45 -736.045434 0.001832 BFGS: 91 09:37:46 -736.045435 0.001776 BFGS: 92 09:37:47 -736.045436 0.001714 BFGS: 93 09:37:48 -736.045437 0.001658 BFGS: 94 09:37:49 -736.045438 0.001612 BFGS: 95 09:37:49 -736.045439 0.001584 BFGS: 96 09:37:51 -736.045440 0.001577 BFGS: 97 09:37:52 -736.045441 0.001582 BFGS: 98 09:37:53 -736.045442 0.001581 BFGS: 99 09:37:53 -736.045443 0.001558 BFGS: 100 09:37:54 -736.045444 0.001506 BFGS: 101 09:37:55 -736.045445 0.001427 BFGS: 102 09:37:56 -736.045447 0.001318 BFGS: 103 09:37:56 -736.045449 0.001772 BFGS: 104 09:37:57 -736.045453 0.001814 BFGS: 105 09:37:58 -736.045457 0.001511 BFGS: 106 09:37:58 -736.045460 0.001453 BFGS: 107 09:37:59 -736.045464 0.001385 BFGS: 108 09:37:59 -736.045467 0.001752 BFGS: 109 09:37:59 -736.045470 0.001583 BFGS: 110 09:38:00 -736.045472 0.001169 BFGS: 111 09:38:00 -736.045474 0.001249 BFGS: 112 09:38:00 -736.045476 0.001549 BFGS: 113 09:38:00 -736.045478 0.001653 BFGS: 114 09:38:01 -736.045480 0.001499 BFGS: 115 09:38:02 -736.045481 0.001104 BFGS: 116 09:38:02 -736.045482 0.000584 BFGS: 117 09:38:03 -736.045482 0.000413 BFGS: 118 09:38:05 -736.045483 0.000406 BFGS: 119 09:38:05 -736.045483 0.000369 BFGS: 120 09:38:06 -736.045483 0.000415 BFGS: 121 09:38:07 -736.045483 0.000396 BFGS: 122 09:38:07 -736.045483 0.000226 BFGS: 123 09:38:08 -736.045483 0.000203 BFGS: 124 09:38:08 -736.045483 0.000229 BFGS: 125 09:38:09 -736.045483 0.000265 BFGS: 126 09:38:10 -736.045484 0.000205 BFGS: 127 09:38:12 -736.045484 0.000156 BFGS: 128 09:38:12 -736.045484 0.000114 BFGS: 129 09:38:13 -736.045484 0.000092 BFGS: 130 09:38:13 -736.045484 0.000084 BFGS: 131 09:38:14 -736.045484 0.000082 BFGS: 132 09:38:16 -736.045484 0.000092 BFGS: 133 09:38:17 -736.045484 0.000069 BFGS: 134 09:38:18 -736.045484 0.000064 BFGS: 135 09:38:19 -736.045484 0.000065 BFGS: 136 09:38:20 -736.045484 0.000066 BFGS: 137 09:38:21 -736.045484 0.000066 BFGS: 138 09:38:22 -736.045484 0.000065 BFGS: 139 09:38:23 -736.045484 0.000065 BFGS: 140 09:38:23 -736.045484 0.000064 BFGS: 141 09:38:25 -736.045484 0.000064 BFGS: 142 09:38:26 -736.045484 0.000063 BFGS: 143 09:38:26 -736.045484 0.000063 BFGS: 144 09:38:27 -736.045484 0.000062 BFGS: 145 09:38:27 -736.045484 0.000061 BFGS: 146 09:38:28 -736.045484 0.000059 BFGS: 147 09:38:29 -736.045484 0.000058 BFGS: 148 09:38:30 -736.045484 0.000057 BFGS: 149 09:38:31 -736.045484 0.000051 BFGS: 150 09:38:31 -736.045484 0.000052 BFGS: 151 09:38:32 -736.045484 0.000058 BFGS: 152 09:38:32 -736.045484 0.000061 BFGS: 153 09:38:33 -736.045484 0.000077 BFGS: 154 09:38:34 -736.045484 0.000076 BFGS: 155 09:38:35 -736.045484 0.000053 BFGS: 156 09:38:36 -736.045484 0.000033 BFGS: 157 09:38:37 -736.045484 0.000020 BFGS: 158 09:38:38 -736.045484 0.000011 BFGS: 159 09:38:39 -736.045484 0.000008 BFGS: 160 09:38:39 -736.045484 0.000005 BFGS: 161 09:38:40 -736.045484 0.000004 BFGS: 162 09:38:40 -736.045484 0.000005 BFGS: 163 09:38:42 -736.045484 0.000005 BFGS: 164 09:38:43 -736.045484 0.000004 BFGS: 165 09:38:43 -736.045484 0.000002 BFGS: 166 09:38:44 -736.045484 0.000001 BFGS: 167 09:38:45 -736.045484 0.000001 BFGS: 168 09:38:46 -736.045484 0.000000 BFGS: 169 09:38:46 -736.045484 0.000000 BFGS: 170 09:38:47 -736.045484 0.000000 BFGS: 171 09:38:49 -736.045484 0.000000 BFGS: 172 09:38:49 -736.045484 0.000000 BFGS: 173 09:38:50 -736.045484 0.000000 BFGS: 174 09:38:50 -736.045484 0.000000 BFGS: 175 09:38:51 -736.045484 0.000000 BFGS: 176 09:38:51 -736.045484 0.000000 BFGS: 177 09:38:52 -736.045484 0.000000 BFGS: 178 09:38:53 -736.045484 0.000000 BFGS: 179 09:38:53 -736.045484 0.000000 BFGS: 180 09:38:54 -736.045484 0.000000 BFGS: 181 09:38:54 -736.045484 0.000000 BFGS: 182 09:38:55 -736.045484 0.000000 BFGS: 183 09:38:56 -736.045484 0.000000 BFGS: 184 09:38:56 -736.045484 0.000000 BFGS: 185 09:38:57 -736.045484 0.000000 BFGS: 186 09:38:57 -736.045484 0.000000 BFGS: 187 09:38:57 -736.045484 0.000000 BFGS: 188 09:38:58 -736.045484 0.000000 BFGS: 189 09:38:59 -736.045484 0.000000 BFGS: 190 09:38:59 -736.045484 0.000000 BFGS: 191 09:39:00 -736.045484 0.000000 BFGS: 192 09:39:00 -736.045484 0.000000 BFGS: 193 09:39:01 -736.045484 0.000000 BFGS: 194 09:39:02 -736.045484 0.000000 BFGS: 195 09:39:02 -736.045484 0.000000 BFGS: 196 09:39:03 -736.045484 0.000000 BFGS: 197 09:39:03 -736.045484 0.000000 BFGS: 198 09:39:04 -736.045484 0.000000 BFGS: 199 09:39:05 -736.045484 0.000000 BFGS: 200 09:39:05 -736.045484 0.000000 BFGS: 201 09:39:06 -736.045484 0.000000 BFGS: 202 09:39:06 -736.045484 0.000000 BFGS: 203 09:39:07 -736.045484 0.000000 BFGS: 204 09:39:08 -736.045484 0.000000 BFGS: 205 09:39:08 -736.045484 0.000000 BFGS: 206 09:39:09 -736.045484 0.000000 BFGS: 207 09:39:09 -736.045484 0.000000 Minimization converged after 207 steps. Maximum force component: 9.022591593559755e-09 eV/Angstrom Maximum stress component: 2.2164838631126156e-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. 0.49817684 0.25 ] [0.5 0.99817684 0.25 ] [1. 0.50182316 0.75 ] [0.5 0.00182316 0.75 ] [0.3104148 0.96322156 0.60110887] [0.6895852 0.96322156 0.89889113] [0.8104148 0.46322156 0.60110887] [0.1895852 0.46322156 0.89889113] [0.6895852 0.03677844 0.39889113] [0.3104148 0.03677844 0.10110887] [0.1895852 0.53677844 0.39889113] [0.8104148 0.53677844 0.10110887] [0.14605386 0.06553172 0.80087604] [0.85394614 0.06553172 0.69912396] [0.64605386 0.56553172 0.80087604] [0.35394614 0.56553172 0.69912396] [0.85394614 0.93446828 0.19912396] [0.14605386 0.93446828 0.30087604] [0.35394614 0.43446828 0.19912396] [0.64605386 0.43446828 0.30087604] [0.14753725 0.93302415 0.67508071] [0.85246275 0.93302415 0.82491929] [0.64753725 0.43302415 0.67508071] [0.35246275 0.43302415 0.82491929] [0.85246275 0.06697585 0.32491929] [0.14753725 0.06697585 0.17508071] [0.35246275 0.56697585 0.32491929] [0.64753725 0.56697585 0.17508071] [0.09063693 0.9589337 0.49745328] [0.90936307 0.9589337 0.00254672] [0.59063693 0.4589337 0.49745328] [0.40936307 0.4589337 0.00254672] [0.90936307 0.0410663 0.50254672] [0.09063693 0.0410663 0.99745328] [0.40936307 0.5410663 0.50254672] [0.59063693 0.5410663 0.99745328] [0.60712983 0.31629306 0.80416379] [0.39287017 0.31629306 0.69583621] [0.10712983 0.81629306 0.80416379] [0.89287017 0.81629306 0.69583621] [0.39287017 0.68370694 0.19583621] [0.60712983 0.68370694 0.30416379] [0.89287017 0.18370694 0.19583621] [0.10712983 0.18370694 0.30416379] [0.54033801 0.24721553 0.68264272] [0.45966199 0.24721553 0.81735728] [0.04033801 0.74721553 0.68264272] [0.95966199 0.74721553 0.81735728] [0.45966199 0.75278447 0.31735728] [0.54033801 0.75278447 0.18264272] [0.95966199 0.25278447 0.31735728] [0.04033801 0.25278447 0.18264272] [0.77460231 0.12903961 0.63709718] [0.22539769 0.12903961 0.86290282] [0.27460231 0.62903961 0.63709718] [0.72539769 0.62903961 0.86290282] [0.22539769 0.87096039 0.36290282] [0.77460231 0.87096039 0.13709718] [0.72539769 0.37096039 0.36290282] [0.27460231 0.37096039 0.13709718] [0.25469419 0.76568019 0.7525348 ] [0.74530581 0.76568019 0.7474652 ] [0.75469419 0.26568019 0.7525348 ] [0.24530581 0.26568019 0.7474652 ] [0.74530581 0.23431981 0.2474652 ] [0.25469419 0.23431981 0.2525348 ] [0.24530581 0.73431981 0.2474652 ] [0.75469419 0.73431981 0.2525348 ] [0.67476261 0.22637075 0.88404592] [0.32523739 0.22637075 0.61595408] [0.17476261 0.72637075 0.88404592] [0.82523739 0.72637075 0.61595408] [0.32523739 0.77362925 0.11595408] [0.67476261 0.77362925 0.38404592] [0.82523739 0.27362925 0.11595408] [0.17476261 0.27362925 0.38404592] [0.6951425 0.09325527 0.76752294] [0.3048575 0.09325527 0.73247706] [0.1951425 0.59325527 0.76752294] [0.8048575 0.59325527 0.73247706] [0.3048575 0.90674473 0.23247706] [0.6951425 0.90674473 0.26752294] [0.8048575 0.40674473 0.23247706] [0.1951425 0.40674473 0.26752294] [0.5538222 0.09864154 0.60180899] [0.4461778 0.09864154 0.89819101] [0.0538222 0.59864154 0.60180899] [0.9461778 0.59864154 0.89819101] [0.4461778 0.90135846 0.39819101] [0.5538222 0.90135846 0.10180899] [0.9461778 0.40135846 0.39819101] [0.0538222 0.40135846 0.10180899] [0.23267872 0.8807133 0.59978909] [0.76732128 0.8807133 0.90021091] [0.73267872 0.3807133 0.59978909] [0.26732128 0.3807133 0.90021091] [0.76732128 0.1192867 0.40021091] [0.23267872 0.1192867 0.09978909] [0.26732128 0.6192867 0.40021091] [0.73267872 0.6192867 0.09978909] [0.53701233 0.7428706 0.8120543 ] [0.46298767 0.7428706 0.6879457 ] [0.03701233 0.2428706 0.8120543 ] [0.96298767 0.2428706 0.6879457 ] [0.46298767 0.2571294 0.1879457 ] [0.53701233 0.2571294 0.3120543 ] [0.96298767 0.7571294 0.1879457 ] [0.03701233 0.7571294 0.3120543 ] [0.47547072 0.65257317 0.4954324 ] [0.52452928 0.65257317 0.0045676 ] [0.97547072 0.15257317 0.4954324 ] [0.02452928 0.15257317 0.0045676 ] [0.52452928 0.34742683 0.5045676 ] [0.47547072 0.34742683 0.9954324 ] [0.02452928 0.84742683 0.5045676 ] [0.97547072 0.84742683 0.9954324 ] [0.60494492 0.67528838 0.67889204] [0.39505508 0.67528838 0.82110796] [0.10494492 0.17528838 0.67889204] [0.89505508 0.17528838 0.82110796] [0.39505508 0.32471162 0.32110796] [0.60494492 0.32471162 0.17889204] [0.89505508 0.82471162 0.32110796] [0.10494492 0.82471162 0.17889204] [0.56553411 0.61053315 0.49341662] [0.43446589 0.61053315 0.00658338] [0.06553411 0.11053315 0.49341662] [0.93446589 0.11053315 0.00658338] [0.43446589 0.38946685 0.50658338] [0.56553411 0.38946685 0.99341662] [0.93446589 0.88946685 0.50658338] [0.06553411 0.88946685 0.99341662] [0.44836447 0.89413852 0.63971319] [0.55163553 0.89413852 0.86028681] [0.94836447 0.39413852 0.63971319] [0.05163553 0.39413852 0.86028681] [0.55163553 0.10586148 0.36028681] [0.44836447 0.10586148 0.13971319] [0.05163553 0.60586148 0.36028681] [0.94836447 0.60586148 0.13971319] [0.66916653 0.78380863 0.62280681] [0.33083347 0.78380863 0.87719319] [0.16916653 0.28380863 0.62280681] [0.83083347 0.28380863 0.87719319] [0.33083347 0.21619137 0.37719319] [0.66916653 0.21619137 0.12280681] [0.83083347 0.71619137 0.37719319] [0.16916653 0.71619137 0.12280681] [0.6337933 0.90901467 0.73533215] [0.3662067 0.90901467 0.76466785] [0.1337933 0.40901467 0.73533215] [0.8662067 0.40901467 0.76466785] [0.3662067 0.09098533 0.26466785] [0.6337933 0.09098533 0.23533215] [0.8662067 0.59098533 0.26466785] [0.1337933 0.59098533 0.23533215] [0.63910971 0.04006838 0.60540428] [0.36089029 0.04006838 0.89459572] [0.13910971 0.54006838 0.60540428] [0.86089029 0.54006838 0.89459572] [0.36089029 0.95993162 0.39459572] [0.63910971 0.95993162 0.10540428] [0.86089029 0.45993162 0.39459572] [0.13910971 0.45993162 0.10540428]] cellpar = Cell([[25.38475576917492, 4.522311443558273e-20, -0.09350302886832605], [3.070533476726219e-20, 15.078676313170567, -3.589732953893572e-19], [0.7079512714609758, -2.2631815425583975e-19, 9.858656147735825]]) forces = [[ 9.96293654e-30 4.89256660e-09 -1.16475791e-28] [ 9.96293654e-30 4.89256660e-09 -1.16475791e-28] [-9.96293654e-30 -4.89256660e-09 1.16475791e-28] [-9.97166271e-30 -4.89256660e-09 1.16354274e-28] [-1.84084915e-09 -2.51784420e-09 9.02259159e-09] [ 1.84084915e-09 -2.51784420e-09 -9.02259159e-09] [-1.84084915e-09 -2.51784420e-09 9.02259159e-09] [ 1.84084915e-09 -2.51784420e-09 -9.02259159e-09] [ 1.84084915e-09 2.51784420e-09 -9.02259159e-09] [-1.84084915e-09 2.51784420e-09 9.02259159e-09] [ 1.84084915e-09 2.51784420e-09 -9.02259159e-09] [-1.84084915e-09 2.51784420e-09 9.02259159e-09] [-2.92681351e-10 -5.95822927e-09 1.73785362e-09] [ 2.92681351e-10 -5.95822927e-09 -1.73785362e-09] [-2.92681351e-10 -5.95822927e-09 1.73785362e-09] [ 2.92681351e-10 -5.95822927e-09 -1.73785362e-09] [ 2.92681351e-10 5.95822927e-09 -1.73785362e-09] [-2.92681351e-10 5.95822927e-09 1.73785362e-09] [ 2.92681351e-10 5.95822927e-09 -1.73785362e-09] [-2.92681351e-10 5.95822927e-09 1.73785362e-09] [-1.17144523e-09 -3.39401996e-09 9.39683011e-11] [ 1.17144523e-09 -3.39401996e-09 -9.39683011e-11] [-1.17144523e-09 -3.39401996e-09 9.39683011e-11] [ 1.17144523e-09 -3.39401996e-09 -9.39683011e-11] [ 1.17144523e-09 3.39401996e-09 -9.39683011e-11] [-1.17144523e-09 3.39401996e-09 9.39683011e-11] [ 1.17144523e-09 3.39401996e-09 -9.39683011e-11] [-1.17144523e-09 3.39401996e-09 9.39683011e-11] [-1.74496178e-10 -3.23400782e-09 -3.34657223e-09] [ 1.74496178e-10 -3.23400782e-09 3.34657223e-09] [-1.74496178e-10 -3.23400782e-09 -3.34657223e-09] [ 1.74496178e-10 -3.23400782e-09 3.34657223e-09] [ 1.74496178e-10 3.23400782e-09 3.34657223e-09] [-1.74496178e-10 3.23400782e-09 -3.34657223e-09] [ 1.74496178e-10 3.23400782e-09 3.34657223e-09] [-1.74496178e-10 3.23400782e-09 -3.34657223e-09] [-2.16379610e-09 -3.27933914e-09 2.42021785e-09] [ 2.16379610e-09 -3.27933914e-09 -2.42021785e-09] [-2.16379610e-09 -3.27933914e-09 2.42021785e-09] [ 2.16379610e-09 -3.27933914e-09 -2.42021785e-09] [ 2.16379610e-09 3.27933914e-09 -2.42021785e-09] [-2.16379610e-09 3.27933914e-09 2.42021785e-09] [ 2.16379610e-09 3.27933914e-09 -2.42021785e-09] [-2.16379610e-09 3.27933914e-09 2.42021785e-09] [-1.42394543e-09 5.35600731e-09 -2.08112956e-09] [ 1.42394543e-09 5.35600731e-09 2.08112956e-09] [-1.42394543e-09 5.35600731e-09 -2.08112956e-09] [ 1.42394543e-09 5.35600731e-09 2.08112956e-09] [ 1.42394543e-09 -5.35600731e-09 2.08112956e-09] [-1.42394543e-09 -5.35600731e-09 -2.08112956e-09] [ 1.42394543e-09 -5.35600731e-09 2.08112956e-09] [-1.42394543e-09 -5.35600731e-09 -2.08112956e-09] [ 5.68607490e-09 5.43894584e-09 -7.84632663e-10] [-5.68607490e-09 5.43894584e-09 7.84632663e-10] [ 5.68607490e-09 5.43894584e-09 -7.84632663e-10] [-5.68607490e-09 5.43894584e-09 7.84632663e-10] [-5.68607490e-09 -5.43894584e-09 7.84632663e-10] [ 5.68607490e-09 -5.43894584e-09 -7.84632663e-10] [-5.68607490e-09 -5.43894584e-09 7.84632663e-10] [ 5.68607490e-09 -5.43894584e-09 -7.84632663e-10] [-2.85118928e-09 2.53044860e-09 1.65278550e-09] [ 2.85118928e-09 2.53044860e-09 -1.65278550e-09] [-2.85118928e-09 2.53044860e-09 1.65278550e-09] [ 2.85118928e-09 2.53044860e-09 -1.65278550e-09] [ 2.85118928e-09 -2.53044860e-09 -1.65278550e-09] [-2.85118928e-09 -2.53044860e-09 1.65278550e-09] [ 2.85118928e-09 -2.53044860e-09 -1.65278550e-09] [-2.85118928e-09 -2.53044860e-09 1.65278550e-09] [-2.36087495e-09 7.69005743e-09 2.74211742e-10] [ 2.36087495e-09 7.69005743e-09 -2.74211742e-10] [-2.36087495e-09 7.69005743e-09 2.74211742e-10] [ 2.36087495e-09 7.69005743e-09 -2.74211742e-10] [ 2.36087495e-09 -7.69005743e-09 -2.74211742e-10] [-2.36087495e-09 -7.69005743e-09 2.74211742e-10] [ 2.36087495e-09 -7.69005743e-09 -2.74211742e-10] [-2.36087495e-09 -7.69005743e-09 2.74211742e-10] [ 2.57013636e-09 1.33703921e-09 4.41733072e-09] [-2.57013636e-09 1.33703921e-09 -4.41733072e-09] [ 2.57013636e-09 1.33703921e-09 4.41733072e-09] [-2.57013636e-09 1.33703921e-09 -4.41733072e-09] [-2.57013636e-09 -1.33703921e-09 -4.41733072e-09] [ 2.57013636e-09 -1.33703921e-09 4.41733072e-09] [-2.57013636e-09 -1.33703921e-09 -4.41733072e-09] [ 2.57013636e-09 -1.33703921e-09 4.41733072e-09] [ 1.24253470e-09 -1.63496904e-09 -9.48307030e-10] [-1.24253470e-09 -1.63496904e-09 9.48307030e-10] [ 1.24253470e-09 -1.63496904e-09 -9.48307030e-10] [-1.24253470e-09 -1.63496904e-09 9.48307030e-10] [-1.24253470e-09 1.63496904e-09 9.48307030e-10] [ 1.24253470e-09 1.63496904e-09 -9.48307030e-10] [-1.24253470e-09 1.63496904e-09 9.48307030e-10] [ 1.24253470e-09 1.63496904e-09 -9.48307030e-10] [ 9.55934124e-10 1.63754965e-09 -3.96924445e-09] [-9.55934124e-10 1.63754965e-09 3.96924445e-09] [ 9.55934124e-10 1.63754965e-09 -3.96924445e-09] [-9.55934124e-10 1.63754965e-09 3.96924445e-09] [-9.55934124e-10 -1.63754965e-09 3.96924445e-09] [ 9.55934124e-10 -1.63754965e-09 -3.96924445e-09] [-9.55934124e-10 -1.63754965e-09 3.96924445e-09] [ 9.55934124e-10 -1.63754965e-09 -3.96924445e-09] [-1.88703237e-09 -6.90760371e-09 3.96270632e-10] [ 1.88703237e-09 -6.90760371e-09 -3.96270632e-10] [-1.88703237e-09 -6.90760371e-09 3.96270632e-10] [ 1.88703237e-09 -6.90760371e-09 -3.96270632e-10] [ 1.88703237e-09 6.90760371e-09 -3.96270632e-10] [-1.88703237e-09 6.90760371e-09 3.96270632e-10] [ 1.88703237e-09 6.90760371e-09 -3.96270632e-10] [-1.88703237e-09 6.90760371e-09 3.96270632e-10] [ 3.65286236e-09 -3.36940701e-09 -1.73217163e-09] [-3.65286236e-09 -3.36940701e-09 1.73217163e-09] [ 3.65286236e-09 -3.36940701e-09 -1.73217163e-09] [-3.65286236e-09 -3.36940701e-09 1.73217163e-09] [-3.65286236e-09 3.36940701e-09 1.73217163e-09] [ 3.65286236e-09 3.36940701e-09 -1.73217163e-09] [-3.65286236e-09 3.36940701e-09 1.73217163e-09] [ 3.65286236e-09 3.36940701e-09 -1.73217163e-09] [ 7.49096985e-09 -4.67498725e-09 2.97584234e-09] [-7.49096985e-09 -4.67498725e-09 -2.97584234e-09] [ 7.49096985e-09 -4.67498725e-09 2.97584234e-09] [-7.49096985e-09 -4.67498725e-09 -2.97584234e-09] [-7.49096985e-09 4.67498725e-09 -2.97584234e-09] [ 7.49096985e-09 4.67498725e-09 2.97584234e-09] [-7.49096985e-09 4.67498725e-09 -2.97584234e-09] [ 7.49096985e-09 4.67498725e-09 2.97584234e-09] [ 5.77159303e-09 -2.37419971e-09 -1.11427491e-09] [-5.77159303e-09 -2.37419971e-09 1.11427491e-09] [ 5.77159303e-09 -2.37419971e-09 -1.11427491e-09] [-5.77159303e-09 -2.37419971e-09 1.11427491e-09] [-5.77159303e-09 2.37419971e-09 1.11427491e-09] [ 5.77159303e-09 2.37419971e-09 -1.11427491e-09] [-5.77159303e-09 2.37419971e-09 1.11427491e-09] [ 5.77159303e-09 2.37419971e-09 -1.11427491e-09] [ 1.00446157e-09 -8.49587345e-09 3.86822249e-10] [-1.00446157e-09 -8.49587345e-09 -3.86822249e-10] [ 1.00446157e-09 -8.49587345e-09 3.86822249e-10] [-1.00446157e-09 -8.49587345e-09 -3.86822249e-10] [-1.00446157e-09 8.49587345e-09 -3.86822249e-10] [ 1.00446157e-09 8.49587345e-09 3.86822249e-10] [-1.00446157e-09 8.49587345e-09 -3.86822249e-10] [ 1.00446157e-09 8.49587345e-09 3.86822249e-10] [-2.25914387e-09 -1.03484146e-10 -1.96760440e-09] [ 2.25914387e-09 -1.03484146e-10 1.96760440e-09] [-2.25914387e-09 -1.03484146e-10 -1.96760440e-09] [ 2.25914387e-09 -1.03484146e-10 1.96760440e-09] [ 2.25914387e-09 1.03484146e-10 1.96760440e-09] [-2.25914387e-09 1.03484146e-10 -1.96760440e-09] [ 2.25914387e-09 1.03484146e-10 1.96760440e-09] [-2.25914387e-09 1.03484146e-10 -1.96760440e-09] [ 3.63026881e-09 7.38636288e-09 -2.02367837e-09] [-3.63026881e-09 7.38636288e-09 2.02367837e-09] [ 3.63026881e-09 7.38636288e-09 -2.02367837e-09] [-3.63026881e-09 7.38636288e-09 2.02367837e-09] [-3.63026881e-09 -7.38636288e-09 2.02367837e-09] [ 3.63026881e-09 -7.38636288e-09 -2.02367837e-09] [-3.63026881e-09 -7.38636288e-09 2.02367837e-09] [ 3.63026881e-09 -7.38636288e-09 -2.02367837e-09] [ 6.31645604e-09 3.67221751e-09 2.29148817e-09] [-6.31645604e-09 3.67221751e-09 -2.29148817e-09] [ 6.31645604e-09 3.67221751e-09 2.29148817e-09] [-6.31645604e-09 3.67221751e-09 -2.29148817e-09] [-6.31645604e-09 -3.67221751e-09 -2.29148817e-09] [ 6.31645604e-09 -3.67221751e-09 2.29148817e-09] [-6.31645604e-09 -3.67221751e-09 -2.29148817e-09] [ 6.31645604e-09 -3.67221751e-09 2.29148817e-09]] stress = [ 2.21648386e-11 3.46887086e-13 9.10209259e-12 -3.76604413e-32 1.84740244e-11 -4.49511679e-32] energy per atom = -4.488082217928291 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0