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 15:18:43 -735.334811 0.604094 BFGS: 1 15:18:43 -735.483183 0.449107 BFGS: 2 15:18:43 -735.632186 0.218073 BFGS: 3 15:18:43 -735.656369 0.235225 BFGS: 4 15:18:43 -735.737840 0.213442 BFGS: 5 15:18:44 -735.761923 0.190233 BFGS: 6 15:18:44 -735.781968 0.185082 BFGS: 7 15:18:44 -735.794480 0.184687 BFGS: 8 15:18:44 -735.805293 0.186893 BFGS: 9 15:18:44 -735.812483 0.188892 BFGS: 10 15:18:44 -735.819778 0.189143 BFGS: 11 15:18:45 -735.829083 0.186102 BFGS: 12 15:18:45 -735.841862 0.177991 BFGS: 13 15:18:46 -735.856517 0.166144 BFGS: 14 15:18:46 -735.871045 0.154301 BFGS: 15 15:18:46 -735.885302 0.143547 BFGS: 16 15:18:47 -735.898653 0.134257 BFGS: 17 15:18:47 -735.910618 0.126384 BFGS: 18 15:18:48 -735.921055 0.119669 BFGS: 19 15:18:48 -735.930340 0.113691 BFGS: 20 15:18:49 -735.939468 0.107791 BFGS: 21 15:18:49 -735.948866 0.101622 BFGS: 22 15:18:49 -735.959351 0.093180 BFGS: 23 15:18:50 -735.967785 0.084298 BFGS: 24 15:18:50 -735.974872 0.075205 BFGS: 25 15:18:51 -735.981251 0.066612 BFGS: 26 15:18:51 -735.988068 0.065111 BFGS: 27 15:18:51 -735.995021 0.063061 BFGS: 28 15:18:52 -736.002042 0.061178 BFGS: 29 15:18:52 -736.007677 0.054054 BFGS: 30 15:18:53 -736.011491 0.047010 BFGS: 31 15:18:53 -736.014731 0.047342 BFGS: 32 15:18:54 -736.017398 0.040054 BFGS: 33 15:18:54 -736.019759 0.034380 BFGS: 34 15:18:54 -736.021642 0.035284 BFGS: 35 15:18:55 -736.023149 0.038222 BFGS: 36 15:18:55 -736.024318 0.039744 BFGS: 37 15:18:56 -736.025159 0.039687 BFGS: 38 15:18:56 -736.025747 0.038775 BFGS: 39 15:18:57 -736.026248 0.037802 BFGS: 40 15:18:57 -736.026777 0.037193 BFGS: 41 15:18:57 -736.027331 0.037269 BFGS: 42 15:18:58 -736.027843 0.037986 BFGS: 43 15:18:58 -736.028288 0.038859 BFGS: 44 15:18:59 -736.028693 0.039384 BFGS: 45 15:18:59 -736.029086 0.039269 BFGS: 46 15:19:00 -736.029475 0.038500 BFGS: 47 15:19:00 -736.029880 0.037329 BFGS: 48 15:19:00 -736.030348 0.036046 BFGS: 49 15:19:01 -736.030891 0.034965 BFGS: 50 15:19:01 -736.031454 0.034379 BFGS: 51 15:19:01 -736.031969 0.034259 BFGS: 52 15:19:01 -736.032444 0.034217 BFGS: 53 15:19:02 -736.032952 0.033804 BFGS: 54 15:19:02 -736.033555 0.032633 BFGS: 55 15:19:02 -736.034251 0.030558 BFGS: 56 15:19:03 -736.034995 0.027914 BFGS: 57 15:19:03 -736.035750 0.025328 BFGS: 58 15:19:04 -736.036509 0.023296 BFGS: 59 15:19:04 -736.037276 0.023946 BFGS: 60 15:19:05 -736.038060 0.026014 BFGS: 61 15:19:05 -736.038864 0.028377 BFGS: 62 15:19:05 -736.039688 0.024918 BFGS: 63 15:19:06 -736.040539 0.024422 BFGS: 64 15:19:06 -736.041440 0.025310 BFGS: 65 15:19:06 -736.042376 0.029678 BFGS: 66 15:19:07 -736.043238 0.026246 BFGS: 67 15:19:07 -736.043894 0.019664 BFGS: 68 15:19:08 -736.044340 0.015042 BFGS: 69 15:19:08 -736.044671 0.014655 BFGS: 70 15:19:09 -736.044935 0.015541 BFGS: 71 15:19:09 -736.045111 0.009719 BFGS: 72 15:19:09 -736.045201 0.006835 BFGS: 73 15:19:10 -736.045248 0.005798 BFGS: 74 15:19:10 -736.045285 0.006222 BFGS: 75 15:19:10 -736.045319 0.005161 BFGS: 76 15:19:11 -736.045348 0.003882 BFGS: 77 15:19:11 -736.045368 0.003021 BFGS: 78 15:19:11 -736.045382 0.002871 BFGS: 79 15:19:12 -736.045392 0.002863 BFGS: 80 15:19:12 -736.045400 0.002462 BFGS: 81 15:19:12 -736.045406 0.002341 BFGS: 82 15:19:13 -736.045412 0.001896 BFGS: 83 15:19:13 -736.045418 0.001829 BFGS: 84 15:19:13 -736.045421 0.001781 BFGS: 85 15:19:14 -736.045424 0.001759 BFGS: 86 15:19:14 -736.045426 0.001766 BFGS: 87 15:19:14 -736.045428 0.001796 BFGS: 88 15:19:15 -736.045430 0.001833 BFGS: 89 15:19:15 -736.045432 0.001852 BFGS: 90 15:19:15 -736.045434 0.001832 BFGS: 91 15:19:16 -736.045435 0.001776 BFGS: 92 15:19:16 -736.045436 0.001714 BFGS: 93 15:19:16 -736.045437 0.001658 BFGS: 94 15:19:17 -736.045438 0.001612 BFGS: 95 15:19:17 -736.045439 0.001584 BFGS: 96 15:19:17 -736.045440 0.001577 BFGS: 97 15:19:18 -736.045441 0.001582 BFGS: 98 15:19:18 -736.045442 0.001581 BFGS: 99 15:19:18 -736.045443 0.001558 BFGS: 100 15:19:19 -736.045444 0.001506 BFGS: 101 15:19:19 -736.045445 0.001427 BFGS: 102 15:19:19 -736.045447 0.001318 BFGS: 103 15:19:20 -736.045449 0.001772 BFGS: 104 15:19:20 -736.045453 0.001814 BFGS: 105 15:19:21 -736.045457 0.001511 BFGS: 106 15:19:21 -736.045460 0.001453 BFGS: 107 15:19:22 -736.045464 0.001385 BFGS: 108 15:19:22 -736.045467 0.001752 BFGS: 109 15:19:22 -736.045470 0.001583 BFGS: 110 15:19:23 -736.045472 0.001169 BFGS: 111 15:19:23 -736.045474 0.001249 BFGS: 112 15:19:23 -736.045476 0.001549 BFGS: 113 15:19:24 -736.045478 0.001653 BFGS: 114 15:19:24 -736.045480 0.001499 BFGS: 115 15:19:24 -736.045481 0.001104 BFGS: 116 15:19:25 -736.045482 0.000584 BFGS: 117 15:19:25 -736.045482 0.000413 BFGS: 118 15:19:25 -736.045483 0.000406 BFGS: 119 15:19:26 -736.045483 0.000369 BFGS: 120 15:19:26 -736.045483 0.000415 BFGS: 121 15:19:26 -736.045483 0.000396 BFGS: 122 15:19:27 -736.045483 0.000226 BFGS: 123 15:19:27 -736.045483 0.000203 BFGS: 124 15:19:27 -736.045483 0.000229 BFGS: 125 15:19:28 -736.045483 0.000265 BFGS: 126 15:19:28 -736.045484 0.000205 BFGS: 127 15:19:28 -736.045484 0.000156 BFGS: 128 15:19:29 -736.045484 0.000114 BFGS: 129 15:19:29 -736.045484 0.000092 BFGS: 130 15:19:29 -736.045484 0.000084 BFGS: 131 15:19:30 -736.045484 0.000082 BFGS: 132 15:19:30 -736.045484 0.000092 BFGS: 133 15:19:30 -736.045484 0.000069 BFGS: 134 15:19:31 -736.045484 0.000064 BFGS: 135 15:19:31 -736.045484 0.000065 BFGS: 136 15:19:32 -736.045484 0.000066 BFGS: 137 15:19:32 -736.045484 0.000066 BFGS: 138 15:19:32 -736.045484 0.000065 BFGS: 139 15:19:33 -736.045484 0.000065 BFGS: 140 15:19:33 -736.045484 0.000064 BFGS: 141 15:19:33 -736.045484 0.000064 BFGS: 142 15:19:34 -736.045484 0.000063 BFGS: 143 15:19:34 -736.045484 0.000063 BFGS: 144 15:19:34 -736.045484 0.000062 BFGS: 145 15:19:35 -736.045484 0.000061 BFGS: 146 15:19:35 -736.045484 0.000059 BFGS: 147 15:19:36 -736.045484 0.000058 BFGS: 148 15:19:36 -736.045484 0.000057 BFGS: 149 15:19:37 -736.045484 0.000051 BFGS: 150 15:19:37 -736.045484 0.000052 BFGS: 151 15:19:37 -736.045484 0.000058 BFGS: 152 15:19:38 -736.045484 0.000061 BFGS: 153 15:19:38 -736.045484 0.000077 BFGS: 154 15:19:38 -736.045484 0.000076 BFGS: 155 15:19:39 -736.045484 0.000053 BFGS: 156 15:19:39 -736.045484 0.000033 BFGS: 157 15:19:39 -736.045484 0.000020 BFGS: 158 15:19:40 -736.045484 0.000011 BFGS: 159 15:19:40 -736.045484 0.000008 BFGS: 160 15:19:40 -736.045484 0.000005 BFGS: 161 15:19:41 -736.045484 0.000004 BFGS: 162 15:19:41 -736.045484 0.000005 BFGS: 163 15:19:41 -736.045484 0.000005 BFGS: 164 15:19:42 -736.045484 0.000004 BFGS: 165 15:19:42 -736.045484 0.000002 BFGS: 166 15:19:42 -736.045484 0.000001 BFGS: 167 15:19:43 -736.045484 0.000001 BFGS: 168 15:19:43 -736.045484 0.000000 BFGS: 169 15:19:43 -736.045484 0.000000 BFGS: 170 15:19:44 -736.045484 0.000000 BFGS: 171 15:19:44 -736.045484 0.000000 BFGS: 172 15:19:44 -736.045484 0.000000 BFGS: 173 15:19:45 -736.045484 0.000000 BFGS: 174 15:19:45 -736.045484 0.000000 BFGS: 175 15:19:45 -736.045484 0.000000 BFGS: 176 15:19:46 -736.045484 0.000000 BFGS: 177 15:19:46 -736.045484 0.000000 BFGS: 178 15:19:46 -736.045484 0.000000 BFGS: 179 15:19:46 -736.045484 0.000000 BFGS: 180 15:19:47 -736.045484 0.000000 BFGS: 181 15:19:47 -736.045484 0.000000 BFGS: 182 15:19:47 -736.045484 0.000000 BFGS: 183 15:19:48 -736.045484 0.000000 BFGS: 184 15:19:48 -736.045484 0.000000 BFGS: 185 15:19:49 -736.045484 0.000000 BFGS: 186 15:19:49 -736.045484 0.000000 BFGS: 187 15:19:49 -736.045484 0.000000 BFGS: 188 15:19:50 -736.045484 0.000000 BFGS: 189 15:19:50 -736.045484 0.000000 BFGS: 190 15:19:51 -736.045484 0.000000 BFGS: 191 15:19:52 -736.045484 0.000000 BFGS: 192 15:19:52 -736.045484 0.000000 BFGS: 193 15:19:53 -736.045484 0.000000 BFGS: 194 15:19:53 -736.045484 0.000000 BFGS: 195 15:19:54 -736.045484 0.000000 BFGS: 196 15:19:54 -736.045484 0.000000 BFGS: 197 15:19:55 -736.045484 0.000000 BFGS: 198 15:19:55 -736.045484 0.000000 BFGS: 199 15:19:55 -736.045484 0.000000 BFGS: 200 15:19:56 -736.045484 0.000000 BFGS: 201 15:19:56 -736.045484 0.000000 BFGS: 202 15:19:56 -736.045484 0.000000 BFGS: 203 15:19:57 -736.045484 0.000000 BFGS: 204 15:19:57 -736.045484 0.000000 BFGS: 205 15:19:57 -736.045484 0.000000 BFGS: 206 15:19:58 -736.045484 0.000000 BFGS: 207 15:19:58 -736.045484 0.000000 Minimization converged after 207 steps. Maximum force component: 9.022579727725914e-09 eV/Angstrom Maximum stress component: 2.2166458471771134e-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 ] [0. 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([[25.384755769174944, -9.620450409203712e-20, -0.09350302886861697], [-6.125317639602367e-20, 15.07867631317057, -2.302190431943116e-19], [0.7079512714610918, -1.5711447660281375e-19, 9.858656147735822]]) forces = [[-2.01542120e-29 4.89261659e-09 -7.85883147e-29] [-2.01542120e-29 4.89261659e-09 -7.85883147e-29] [ 2.00145932e-29 -4.89261659e-09 7.66440376e-29] [ 2.00145932e-29 -4.89261659e-09 7.66440376e-29] [-1.84082593e-09 -2.51783724e-09 9.02257973e-09] [ 1.84082593e-09 -2.51783724e-09 -9.02257973e-09] [-1.84082593e-09 -2.51783724e-09 9.02257973e-09] [ 1.84082593e-09 -2.51783724e-09 -9.02257973e-09] [ 1.84082593e-09 2.51783724e-09 -9.02257973e-09] [-1.84082593e-09 2.51783724e-09 9.02257973e-09] [ 1.84082593e-09 2.51783724e-09 -9.02257973e-09] [-1.84082593e-09 2.51783724e-09 9.02257973e-09] [-2.92651294e-10 -5.95822650e-09 1.73785916e-09] [ 2.92651294e-10 -5.95822650e-09 -1.73785916e-09] [-2.92651294e-10 -5.95822650e-09 1.73785916e-09] [ 2.92651294e-10 -5.95822650e-09 -1.73785916e-09] [ 2.92651294e-10 5.95822650e-09 -1.73785916e-09] [-2.92651294e-10 5.95822650e-09 1.73785916e-09] [ 2.92651294e-10 5.95822650e-09 -1.73785916e-09] [-2.92651294e-10 5.95822650e-09 1.73785916e-09] [-1.17148361e-09 -3.39405808e-09 9.39221026e-11] [ 1.17148361e-09 -3.39405808e-09 -9.39221026e-11] [-1.17148361e-09 -3.39405808e-09 9.39221026e-11] [ 1.17148361e-09 -3.39405808e-09 -9.39221026e-11] [ 1.17148361e-09 3.39405808e-09 -9.39221026e-11] [-1.17148361e-09 3.39405808e-09 9.39221026e-11] [ 1.17148361e-09 3.39405808e-09 -9.39221026e-11] [-1.17148361e-09 3.39405808e-09 9.39221026e-11] [-1.74486697e-10 -3.23397433e-09 -3.34653241e-09] [ 1.74486697e-10 -3.23397433e-09 3.34653241e-09] [-1.74486697e-10 -3.23397433e-09 -3.34653241e-09] [ 1.74486697e-10 -3.23397433e-09 3.34653241e-09] [ 1.74486697e-10 3.23397433e-09 3.34653241e-09] [-1.74486697e-10 3.23397433e-09 -3.34653241e-09] [ 1.74486697e-10 3.23397433e-09 3.34653241e-09] [-1.74486697e-10 3.23397433e-09 -3.34653241e-09] [-2.16379529e-09 -3.27930751e-09 2.42018986e-09] [ 2.16379529e-09 -3.27930751e-09 -2.42018986e-09] [-2.16379529e-09 -3.27930751e-09 2.42018986e-09] [ 2.16379529e-09 -3.27930751e-09 -2.42018986e-09] [ 2.16379529e-09 3.27930751e-09 -2.42018986e-09] [-2.16379529e-09 3.27930751e-09 2.42018986e-09] [ 2.16379529e-09 3.27930751e-09 -2.42018986e-09] [-2.16379529e-09 3.27930751e-09 2.42018986e-09] [-1.42400521e-09 5.35602363e-09 -2.08112005e-09] [ 1.42400521e-09 5.35602363e-09 2.08112005e-09] [-1.42400521e-09 5.35602363e-09 -2.08112005e-09] [ 1.42400521e-09 5.35602363e-09 2.08112005e-09] [ 1.42400521e-09 -5.35602363e-09 2.08112005e-09] [-1.42400521e-09 -5.35602363e-09 -2.08112005e-09] [ 1.42400521e-09 -5.35602363e-09 2.08112005e-09] [-1.42400521e-09 -5.35602363e-09 -2.08112005e-09] [ 5.68606341e-09 5.43894811e-09 -7.84606628e-10] [-5.68606341e-09 5.43894811e-09 7.84606628e-10] [ 5.68606341e-09 5.43894811e-09 -7.84606628e-10] [-5.68606341e-09 5.43894811e-09 7.84606628e-10] [-5.68606341e-09 -5.43894811e-09 7.84606628e-10] [ 5.68606341e-09 -5.43894811e-09 -7.84606628e-10] [-5.68606341e-09 -5.43894811e-09 7.84606628e-10] [ 5.68606341e-09 -5.43894811e-09 -7.84606628e-10] [-2.85118075e-09 2.53043633e-09 1.65279818e-09] [ 2.85118075e-09 2.53043633e-09 -1.65279818e-09] [-2.85118075e-09 2.53043633e-09 1.65279818e-09] [ 2.85118075e-09 2.53043633e-09 -1.65279818e-09] [ 2.85118075e-09 -2.53043633e-09 -1.65279818e-09] [-2.85118075e-09 -2.53043633e-09 1.65279818e-09] [ 2.85118075e-09 -2.53043633e-09 -1.65279818e-09] [-2.85118075e-09 -2.53043633e-09 1.65279818e-09] [-2.36084440e-09 7.69006957e-09 2.74221903e-10] [ 2.36084440e-09 7.69006957e-09 -2.74221903e-10] [-2.36084440e-09 7.69006957e-09 2.74221903e-10] [ 2.36084440e-09 7.69006957e-09 -2.74221903e-10] [ 2.36084440e-09 -7.69006957e-09 -2.74221903e-10] [-2.36084440e-09 -7.69006957e-09 2.74221903e-10] [ 2.36084440e-09 -7.69006957e-09 -2.74221903e-10] [-2.36084440e-09 -7.69006957e-09 2.74221903e-10] [ 2.57015730e-09 1.33703864e-09 4.41734861e-09] [-2.57015730e-09 1.33703864e-09 -4.41734861e-09] [ 2.57015730e-09 1.33703864e-09 4.41734861e-09] [-2.57015730e-09 1.33703864e-09 -4.41734861e-09] [-2.57015730e-09 -1.33703864e-09 -4.41734861e-09] [ 2.57015730e-09 -1.33703864e-09 4.41734861e-09] [-2.57015730e-09 -1.33703864e-09 -4.41734861e-09] [ 2.57015730e-09 -1.33703864e-09 4.41734861e-09] [ 1.24255295e-09 -1.63498653e-09 -9.48311284e-10] [-1.24255295e-09 -1.63498653e-09 9.48311284e-10] [ 1.24255295e-09 -1.63498653e-09 -9.48311284e-10] [-1.24255295e-09 -1.63498653e-09 9.48311284e-10] [-1.24255295e-09 1.63498653e-09 9.48311284e-10] [ 1.24255295e-09 1.63498653e-09 -9.48311284e-10] [-1.24255295e-09 1.63498653e-09 9.48311284e-10] [ 1.24255295e-09 1.63498653e-09 -9.48311284e-10] [ 9.55921824e-10 1.63753519e-09 -3.96921643e-09] [-9.55921824e-10 1.63753519e-09 3.96921643e-09] [ 9.55921824e-10 1.63753519e-09 -3.96921643e-09] [-9.55921824e-10 1.63753519e-09 3.96921643e-09] [-9.55921824e-10 -1.63753519e-09 3.96921643e-09] [ 9.55921824e-10 -1.63753519e-09 -3.96921643e-09] [-9.55921824e-10 -1.63753519e-09 3.96921643e-09] [ 9.55921824e-10 -1.63753519e-09 -3.96921643e-09] [-1.88705414e-09 -6.90764990e-09 3.96259948e-10] [ 1.88705414e-09 -6.90764990e-09 -3.96259948e-10] [-1.88705414e-09 -6.90764990e-09 3.96259948e-10] [ 1.88705414e-09 -6.90764990e-09 -3.96259948e-10] [ 1.88705414e-09 6.90764990e-09 -3.96259948e-10] [-1.88705414e-09 6.90764990e-09 3.96259948e-10] [ 1.88705414e-09 6.90764990e-09 -3.96259948e-10] [-1.88705414e-09 6.90764990e-09 3.96259948e-10] [ 3.65286295e-09 -3.36937888e-09 -1.73217783e-09] [-3.65286295e-09 -3.36937888e-09 1.73217783e-09] [ 3.65286295e-09 -3.36937888e-09 -1.73217783e-09] [-3.65286295e-09 -3.36937888e-09 1.73217783e-09] [-3.65286295e-09 3.36937888e-09 1.73217783e-09] [ 3.65286295e-09 3.36937888e-09 -1.73217783e-09] [-3.65286295e-09 3.36937888e-09 1.73217783e-09] [ 3.65286295e-09 3.36937888e-09 -1.73217783e-09] [ 7.49090525e-09 -4.67498461e-09 2.97585710e-09] [-7.49090525e-09 -4.67498461e-09 -2.97585710e-09] [ 7.49090525e-09 -4.67498461e-09 2.97585710e-09] [-7.49090525e-09 -4.67498461e-09 -2.97585710e-09] [-7.49090525e-09 4.67498461e-09 -2.97585710e-09] [ 7.49090525e-09 4.67498461e-09 2.97585710e-09] [-7.49090525e-09 4.67498461e-09 -2.97585710e-09] [ 7.49090525e-09 4.67498461e-09 2.97585710e-09] [ 5.77157464e-09 -2.37422989e-09 -1.11424093e-09] [-5.77157464e-09 -2.37422989e-09 1.11424093e-09] [ 5.77157464e-09 -2.37422989e-09 -1.11424093e-09] [-5.77157464e-09 -2.37422989e-09 1.11424093e-09] [-5.77157464e-09 2.37422989e-09 1.11424093e-09] [ 5.77157464e-09 2.37422989e-09 -1.11424093e-09] [-5.77157464e-09 2.37422989e-09 1.11424093e-09] [ 5.77157464e-09 2.37422989e-09 -1.11424093e-09] [ 1.00447739e-09 -8.49583628e-09 3.86844849e-10] [-1.00447739e-09 -8.49583628e-09 -3.86844849e-10] [ 1.00447739e-09 -8.49583628e-09 3.86844849e-10] [-1.00447739e-09 -8.49583628e-09 -3.86844849e-10] [-1.00447739e-09 8.49583628e-09 -3.86844849e-10] [ 1.00447739e-09 8.49583628e-09 3.86844849e-10] [-1.00447739e-09 8.49583628e-09 -3.86844849e-10] [ 1.00447739e-09 8.49583628e-09 3.86844849e-10] [-2.25908879e-09 -1.03440962e-10 -1.96761490e-09] [ 2.25908879e-09 -1.03440962e-10 1.96761490e-09] [-2.25908879e-09 -1.03440962e-10 -1.96761490e-09] [ 2.25908879e-09 -1.03440962e-10 1.96761490e-09] [ 2.25908879e-09 1.03440962e-10 1.96761490e-09] [-2.25908879e-09 1.03440962e-10 -1.96761490e-09] [ 2.25908879e-09 1.03440962e-10 1.96761490e-09] [-2.25908879e-09 1.03440962e-10 -1.96761490e-09] [ 3.63025002e-09 7.38638676e-09 -2.02368493e-09] [-3.63025002e-09 7.38638676e-09 2.02368493e-09] [ 3.63025002e-09 7.38638676e-09 -2.02368493e-09] [-3.63025002e-09 7.38638676e-09 2.02368493e-09] [-3.63025002e-09 -7.38638676e-09 2.02368493e-09] [ 3.63025002e-09 -7.38638676e-09 -2.02368493e-09] [-3.63025002e-09 -7.38638676e-09 2.02368493e-09] [ 3.63025002e-09 -7.38638676e-09 -2.02368493e-09] [ 6.31643250e-09 3.67218555e-09 2.29145748e-09] [-6.31643250e-09 3.67218555e-09 -2.29145748e-09] [ 6.31643250e-09 3.67218555e-09 2.29145748e-09] [-6.31643250e-09 3.67218555e-09 -2.29145748e-09] [-6.31643250e-09 -3.67218555e-09 -2.29145748e-09] [ 6.31643250e-09 -3.67218555e-09 2.29145748e-09] [-6.31643250e-09 -3.67218555e-09 -2.29145748e-09] [ 6.31643250e-09 -3.67218555e-09 2.29145748e-09]] stress = [2.21664585e-11 3.47889486e-13 9.10350725e-12 7.51277210e-32 1.84740106e-11 8.96769173e-32] energy per atom = -4.488082217928294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0