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: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_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 -733.408733 2.362238 BFGS: 1 15:18:43 -734.589869 1.591361 BFGS: 2 15:18:43 -735.604332 0.997167 BFGS: 3 15:18:43 -736.009342 0.634518 BFGS: 4 15:18:44 -736.235582 0.544217 BFGS: 5 15:18:44 -736.807358 0.632356 BFGS: 6 15:18:44 -736.948103 0.401465 BFGS: 7 15:18:44 -737.092267 0.218400 BFGS: 8 15:18:44 -737.133932 0.208413 BFGS: 9 15:18:44 -737.189145 0.135708 BFGS: 10 15:18:45 -737.211756 0.153148 BFGS: 11 15:18:45 -737.237830 0.143743 BFGS: 12 15:18:45 -737.258296 0.113636 BFGS: 13 15:18:45 -737.278363 0.114650 BFGS: 14 15:18:45 -737.295664 0.116250 BFGS: 15 15:18:46 -737.311971 0.116350 BFGS: 16 15:18:46 -737.325817 0.114577 BFGS: 17 15:18:46 -737.337338 0.114741 BFGS: 18 15:18:46 -737.347124 0.114805 BFGS: 19 15:18:46 -737.355776 0.113880 BFGS: 20 15:18:47 -737.363163 0.112336 BFGS: 21 15:18:47 -737.369197 0.110899 BFGS: 22 15:18:47 -737.374032 0.110134 BFGS: 23 15:18:47 -737.378034 0.110049 BFGS: 24 15:18:47 -737.381449 0.110158 BFGS: 25 15:18:48 -737.384484 0.109784 BFGS: 26 15:18:48 -737.387412 0.108376 BFGS: 27 15:18:48 -737.390494 0.105647 BFGS: 28 15:18:48 -737.393919 0.101627 BFGS: 29 15:18:49 -737.397784 0.096700 BFGS: 30 15:18:49 -737.402044 0.091549 BFGS: 31 15:18:49 -737.406586 0.086758 BFGS: 32 15:18:49 -737.411453 0.082214 BFGS: 33 15:18:50 -737.416958 0.077020 BFGS: 34 15:18:50 -737.422625 0.071430 BFGS: 35 15:18:50 -737.428367 0.080542 BFGS: 36 15:18:50 -737.433861 0.076838 BFGS: 37 15:18:50 -737.438866 0.063901 BFGS: 38 15:18:51 -737.443329 0.066399 BFGS: 39 15:18:51 -737.447390 0.072351 BFGS: 40 15:18:52 -737.451299 0.077836 BFGS: 41 15:18:52 -737.455287 0.082662 BFGS: 42 15:18:52 -737.459452 0.086681 BFGS: 43 15:18:53 -737.463705 0.089727 BFGS: 44 15:18:53 -737.467735 0.091467 BFGS: 45 15:18:54 -737.470301 0.090915 BFGS: 46 15:18:54 -737.471893 0.089183 BFGS: 47 15:18:54 -737.473356 0.087173 BFGS: 48 15:18:54 -737.474644 0.086113 BFGS: 49 15:18:55 -737.476298 0.085940 BFGS: 50 15:18:55 -737.478058 0.086663 BFGS: 51 15:18:55 -737.479797 0.087455 BFGS: 52 15:18:56 -737.481458 0.087243 BFGS: 53 15:18:56 -737.483201 0.085351 BFGS: 54 15:18:56 -737.485011 0.081705 BFGS: 55 15:18:57 -737.486805 0.077113 BFGS: 56 15:18:57 -737.488633 0.072548 BFGS: 57 15:18:57 -737.490703 0.068304 BFGS: 58 15:18:57 -737.493143 0.064326 BFGS: 59 15:18:58 -737.495595 0.060967 BFGS: 60 15:18:58 -737.497993 0.057576 BFGS: 61 15:18:58 -737.500339 0.053503 BFGS: 62 15:18:59 -737.502664 0.052203 BFGS: 63 15:18:59 -737.505057 0.053383 BFGS: 64 15:18:59 -737.507542 0.045250 BFGS: 65 15:18:59 -737.509997 0.037597 BFGS: 66 15:19:00 -737.512015 0.031806 BFGS: 67 15:19:00 -737.513265 0.025750 BFGS: 68 15:19:00 -737.514203 0.024260 BFGS: 69 15:19:00 -737.514841 0.024186 BFGS: 70 15:19:01 -737.515435 0.023471 BFGS: 71 15:19:01 -737.515970 0.021820 BFGS: 72 15:19:01 -737.516495 0.019555 BFGS: 73 15:19:01 -737.517047 0.019716 BFGS: 74 15:19:02 -737.517699 0.020551 BFGS: 75 15:19:02 -737.518481 0.025772 BFGS: 76 15:19:02 -737.519347 0.030168 BFGS: 77 15:19:03 -737.520163 0.024330 BFGS: 78 15:19:03 -737.520817 0.019596 BFGS: 79 15:19:03 -737.521319 0.014738 BFGS: 80 15:19:03 -737.521746 0.013409 BFGS: 81 15:19:04 -737.522143 0.015233 BFGS: 82 15:19:04 -737.522510 0.014667 BFGS: 83 15:19:04 -737.522814 0.013093 BFGS: 84 15:19:04 -737.523027 0.010712 BFGS: 85 15:19:05 -737.523160 0.010566 BFGS: 86 15:19:05 -737.523248 0.010941 BFGS: 87 15:19:05 -737.523315 0.011038 BFGS: 88 15:19:05 -737.523370 0.010838 BFGS: 89 15:19:06 -737.523414 0.010476 BFGS: 90 15:19:06 -737.523452 0.010128 BFGS: 91 15:19:06 -737.523487 0.009892 BFGS: 92 15:19:06 -737.523527 0.009807 BFGS: 93 15:19:07 -737.523568 0.009862 BFGS: 94 15:19:07 -737.523608 0.009948 BFGS: 95 15:19:07 -737.523642 0.009927 BFGS: 96 15:19:07 -737.523675 0.009746 BFGS: 97 15:19:08 -737.523712 0.009420 BFGS: 98 15:19:08 -737.523754 0.009018 BFGS: 99 15:19:08 -737.523796 0.008998 BFGS: 100 15:19:09 -737.523833 0.008798 BFGS: 101 15:19:09 -737.523866 0.008669 BFGS: 102 15:19:09 -737.523900 0.008840 BFGS: 103 15:19:09 -737.523942 0.008965 BFGS: 104 15:19:10 -737.523993 0.008905 BFGS: 105 15:19:10 -737.524053 0.008670 BFGS: 106 15:19:10 -737.524125 0.009195 BFGS: 107 15:19:10 -737.524215 0.009543 BFGS: 108 15:19:10 -737.524324 0.009423 BFGS: 109 15:19:11 -737.524442 0.008886 BFGS: 110 15:19:11 -737.524562 0.010014 BFGS: 111 15:19:11 -737.524698 0.009386 BFGS: 112 15:19:11 -737.524888 0.011998 BFGS: 113 15:19:12 -737.525172 0.013397 BFGS: 114 15:19:12 -737.525510 0.015168 BFGS: 115 15:19:12 -737.525841 0.014387 BFGS: 116 15:19:12 -737.526132 0.013542 BFGS: 117 15:19:13 -737.526374 0.013804 BFGS: 118 15:19:13 -737.526592 0.013951 BFGS: 119 15:19:13 -737.526658 0.020218 BFGS: 120 15:19:13 -737.526789 0.011313 BFGS: 121 15:19:13 -737.526912 0.010764 BFGS: 122 15:19:14 -737.527023 0.016194 BFGS: 123 15:19:14 -737.527136 0.007431 BFGS: 124 15:19:14 -737.527172 0.007271 BFGS: 125 15:19:15 -737.527225 0.006982 BFGS: 126 15:19:15 -737.527252 0.006778 BFGS: 127 15:19:15 -737.527275 0.006648 BFGS: 128 15:19:16 -737.527297 0.006586 BFGS: 129 15:19:16 -737.527313 0.006581 BFGS: 130 15:19:16 -737.527326 0.006586 BFGS: 131 15:19:17 -737.527336 0.006570 BFGS: 132 15:19:17 -737.527343 0.006532 BFGS: 133 15:19:17 -737.527350 0.006478 BFGS: 134 15:19:18 -737.527360 0.006409 BFGS: 135 15:19:18 -737.527374 0.006336 BFGS: 136 15:19:18 -737.527390 0.006273 BFGS: 137 15:19:18 -737.527405 0.006223 BFGS: 138 15:19:19 -737.527420 0.006162 BFGS: 139 15:19:19 -737.527438 0.006048 BFGS: 140 15:19:19 -737.527462 0.005825 BFGS: 141 15:19:20 -737.527495 0.005449 BFGS: 142 15:19:20 -737.527537 0.005106 BFGS: 143 15:19:20 -737.527590 0.005482 BFGS: 144 15:19:20 -737.527654 0.006128 BFGS: 145 15:19:21 -737.527719 0.006515 BFGS: 146 15:19:21 -737.527772 0.006092 BFGS: 147 15:19:21 -737.527809 0.004553 BFGS: 148 15:19:21 -737.527841 0.004403 BFGS: 149 15:19:21 -737.527877 0.004188 BFGS: 150 15:19:22 -737.527915 0.004967 BFGS: 151 15:19:22 -737.527945 0.004492 BFGS: 152 15:19:22 -737.527963 0.002792 BFGS: 153 15:19:23 -737.527972 0.002441 BFGS: 154 15:19:23 -737.527980 0.002771 BFGS: 155 15:19:23 -737.527990 0.003393 BFGS: 156 15:19:23 -737.528001 0.003483 BFGS: 157 15:19:23 -737.528012 0.002896 BFGS: 158 15:19:24 -737.528020 0.002279 BFGS: 159 15:19:24 -737.528023 0.001776 BFGS: 160 15:19:24 -737.528025 0.001509 BFGS: 161 15:19:24 -737.528027 0.001235 BFGS: 162 15:19:25 -737.528029 0.001276 BFGS: 163 15:19:25 -737.528031 0.001091 BFGS: 164 15:19:25 -737.528032 0.000884 BFGS: 165 15:19:25 -737.528033 0.000851 BFGS: 166 15:19:26 -737.528033 0.000791 BFGS: 167 15:19:26 -737.528033 0.000732 BFGS: 168 15:19:27 -737.528033 0.000667 BFGS: 169 15:19:27 -737.528034 0.000642 BFGS: 170 15:19:27 -737.528034 0.000678 BFGS: 171 15:19:27 -737.528034 0.000603 BFGS: 172 15:19:28 -737.528034 0.000511 BFGS: 173 15:19:28 -737.528034 0.000483 BFGS: 174 15:19:28 -737.528034 0.000447 BFGS: 175 15:19:28 -737.528034 0.000466 BFGS: 176 15:19:29 -737.528035 0.000493 BFGS: 177 15:19:29 -737.528035 0.000544 BFGS: 178 15:19:29 -737.528035 0.000565 BFGS: 179 15:19:30 -737.528035 0.000547 BFGS: 180 15:19:30 -737.528035 0.000517 BFGS: 181 15:19:30 -737.528035 0.000495 BFGS: 182 15:19:31 -737.528035 0.000484 BFGS: 183 15:19:31 -737.528035 0.000488 BFGS: 184 15:19:31 -737.528035 0.000510 BFGS: 185 15:19:31 -737.528035 0.000545 BFGS: 186 15:19:32 -737.528035 0.000574 BFGS: 187 15:19:32 -737.528035 0.000581 BFGS: 188 15:19:32 -737.528035 0.000571 BFGS: 189 15:19:32 -737.528035 0.000558 BFGS: 190 15:19:33 -737.528035 0.000547 BFGS: 191 15:19:33 -737.528035 0.000539 BFGS: 192 15:19:33 -737.528035 0.000533 BFGS: 193 15:19:33 -737.528035 0.000529 BFGS: 194 15:19:34 -737.528035 0.000528 BFGS: 195 15:19:34 -737.528035 0.000531 BFGS: 196 15:19:34 -737.528035 0.000539 BFGS: 197 15:19:34 -737.528035 0.000548 BFGS: 198 15:19:34 -737.528035 0.000553 BFGS: 199 15:19:35 -737.528035 0.000553 BFGS: 200 15:19:35 -737.528035 0.000548 BFGS: 201 15:19:35 -737.528035 0.000538 BFGS: 202 15:19:35 -737.528035 0.000518 BFGS: 203 15:19:36 -737.528035 0.000549 BFGS: 204 15:19:36 -737.528035 0.000618 BFGS: 205 15:19:36 -737.528035 0.000659 BFGS: 206 15:19:36 -737.528036 0.000688 BFGS: 207 15:19:37 -737.528036 0.000547 BFGS: 208 15:19:37 -737.528036 0.000409 BFGS: 209 15:19:37 -737.528037 0.000457 BFGS: 210 15:19:37 -737.528037 0.000571 BFGS: 211 15:19:38 -737.528037 0.000638 BFGS: 212 15:19:38 -737.528038 0.000568 BFGS: 213 15:19:38 -737.528038 0.000313 BFGS: 214 15:19:38 -737.528038 0.000110 BFGS: 215 15:19:39 -737.528038 0.000074 BFGS: 216 15:19:39 -737.528038 0.000055 BFGS: 217 15:19:39 -737.528038 0.000055 BFGS: 218 15:19:39 -737.528038 0.000051 BFGS: 219 15:19:40 -737.528038 0.000035 BFGS: 220 15:19:40 -737.528038 0.000015 BFGS: 221 15:19:40 -737.528038 0.000005 BFGS: 222 15:19:41 -737.528038 0.000003 BFGS: 223 15:19:41 -737.528038 0.000001 BFGS: 224 15:19:41 -737.528038 0.000000 BFGS: 225 15:19:41 -737.528038 0.000000 BFGS: 226 15:19:42 -737.528038 0.000000 BFGS: 227 15:19:42 -737.528038 0.000000 BFGS: 228 15:19:42 -737.528038 0.000000 Minimization converged after 228 steps. Maximum force component: 5.278657551808803e-09 eV/Angstrom Maximum stress component: 1.8323820794599868e-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 = [[1.54083004e-17 4.96292783e-01 2.50000000e-01] [5.00000000e-01 9.96292783e-01 2.50000000e-01] [0.00000000e+00 5.03707217e-01 7.50000000e-01] [5.00000000e-01 3.70721731e-03 7.50000000e-01] [3.16276999e-01 9.59822022e-01 6.08767676e-01] [6.83723001e-01 9.59822022e-01 8.91232324e-01] [8.16276999e-01 4.59822022e-01 6.08767676e-01] [1.83723001e-01 4.59822022e-01 8.91232324e-01] [6.83723001e-01 4.01779783e-02 3.91232324e-01] [3.16276999e-01 4.01779783e-02 1.08767676e-01] [1.83723001e-01 5.40177978e-01 3.91232324e-01] [8.16276999e-01 5.40177978e-01 1.08767676e-01] [1.48060969e-01 6.67682243e-02 7.96071363e-01] [8.51939031e-01 6.67682243e-02 7.03928637e-01] [6.48060969e-01 5.66768224e-01 7.96071363e-01] [3.51939031e-01 5.66768224e-01 7.03928637e-01] [8.51939031e-01 9.33231776e-01 2.03928637e-01] [1.48060969e-01 9.33231776e-01 2.96071363e-01] [3.51939031e-01 4.33231776e-01 2.03928637e-01] [6.48060969e-01 4.33231776e-01 2.96071363e-01] [1.49621762e-01 9.35780405e-01 6.70108466e-01] [8.50378238e-01 9.35780405e-01 8.29891534e-01] [6.49621762e-01 4.35780405e-01 6.70108466e-01] [3.50378238e-01 4.35780405e-01 8.29891534e-01] [8.50378238e-01 6.42195947e-02 3.29891534e-01] [1.49621762e-01 6.42195947e-02 1.70108466e-01] [3.50378238e-01 5.64219595e-01 3.29891534e-01] [6.49621762e-01 5.64219595e-01 1.70108466e-01] [9.16658029e-02 9.59282835e-01 4.92343925e-01] [9.08334197e-01 9.59282835e-01 7.65607514e-03] [5.91665803e-01 4.59282835e-01 4.92343925e-01] [4.08334197e-01 4.59282835e-01 7.65607514e-03] [9.08334197e-01 4.07171650e-02 5.07656075e-01] [9.16658029e-02 4.07171650e-02 9.92343925e-01] [4.08334197e-01 5.40717165e-01 5.07656075e-01] [5.91665803e-01 5.40717165e-01 9.92343925e-01] [6.08568747e-01 3.19945538e-01 7.97582664e-01] [3.91431253e-01 3.19945538e-01 7.02417336e-01] [1.08568747e-01 8.19945538e-01 7.97582664e-01] [8.91431253e-01 8.19945538e-01 7.02417336e-01] [3.91431253e-01 6.80054462e-01 2.02417336e-01] [6.08568747e-01 6.80054462e-01 2.97582664e-01] [8.91431253e-01 1.80054462e-01 2.02417336e-01] [1.08568747e-01 1.80054462e-01 2.97582664e-01] [5.40247462e-01 2.50245232e-01 6.81304489e-01] [4.59752538e-01 2.50245232e-01 8.18695511e-01] [4.02474621e-02 7.50245232e-01 6.81304489e-01] [9.59752538e-01 7.50245232e-01 8.18695511e-01] [4.59752538e-01 7.49754768e-01 3.18695511e-01] [5.40247462e-01 7.49754768e-01 1.81304489e-01] [9.59752538e-01 2.49754768e-01 3.18695511e-01] [4.02474621e-02 2.49754768e-01 1.81304489e-01] [7.71966409e-01 1.33575702e-01 6.44822434e-01] [2.28033591e-01 1.33575702e-01 8.55177566e-01] [2.71966409e-01 6.33575702e-01 6.44822434e-01] [7.28033591e-01 6.33575702e-01 8.55177566e-01] [2.28033591e-01 8.66424298e-01 3.55177566e-01] [7.71966409e-01 8.66424298e-01 1.44822434e-01] [7.28033591e-01 3.66424298e-01 3.55177566e-01] [2.71966409e-01 3.66424298e-01 1.44822434e-01] [2.59835264e-01 7.76310121e-01 7.50088693e-01] [7.40164736e-01 7.76310121e-01 7.49911307e-01] [7.59835264e-01 2.76310121e-01 7.50088693e-01] [2.40164736e-01 2.76310121e-01 7.49911307e-01] [7.40164736e-01 2.23689879e-01 2.49911307e-01] [2.59835264e-01 2.23689879e-01 2.50088693e-01] [2.40164736e-01 7.23689879e-01 2.49911307e-01] [7.59835264e-01 7.23689879e-01 2.50088693e-01] [6.77361009e-01 2.29413080e-01 8.70051488e-01] [3.22638991e-01 2.29413080e-01 6.29948512e-01] [1.77361009e-01 7.29413080e-01 8.70051488e-01] [8.22638991e-01 7.29413080e-01 6.29948512e-01] [3.22638991e-01 7.70586920e-01 1.29948512e-01] [6.77361009e-01 7.70586920e-01 3.70051488e-01] [8.22638991e-01 2.70586920e-01 1.29948512e-01] [1.77361009e-01 2.70586920e-01 3.70051488e-01] [6.90503021e-01 9.10550313e-02 7.64046290e-01] [3.09496979e-01 9.10550313e-02 7.35953710e-01] [1.90503021e-01 5.91055031e-01 7.64046290e-01] [8.09496979e-01 5.91055031e-01 7.35953710e-01] [3.09496979e-01 9.08944969e-01 2.35953710e-01] [6.90503021e-01 9.08944969e-01 2.64046290e-01] [8.09496979e-01 4.08944969e-01 2.35953710e-01] [1.90503021e-01 4.08944969e-01 2.64046290e-01] [5.50751712e-01 1.02689528e-01 6.04155987e-01] [4.49248288e-01 1.02689528e-01 8.95844013e-01] [5.07517118e-02 6.02689528e-01 6.04155987e-01] [9.49248288e-01 6.02689528e-01 8.95844013e-01] [4.49248288e-01 8.97310472e-01 3.95844013e-01] [5.50751712e-01 8.97310472e-01 1.04155987e-01] [9.49248288e-01 3.97310472e-01 3.95844013e-01] [5.07517118e-02 3.97310472e-01 1.04155987e-01] [2.35174164e-01 8.85678735e-01 5.91996273e-01] [7.64825836e-01 8.85678735e-01 9.08003727e-01] [7.35174164e-01 3.85678735e-01 5.91996273e-01] [2.64825836e-01 3.85678735e-01 9.08003727e-01] [7.64825836e-01 1.14321265e-01 4.08003727e-01] [2.35174164e-01 1.14321265e-01 9.19962734e-02] [2.64825836e-01 6.14321265e-01 4.08003727e-01] [7.35174164e-01 6.14321265e-01 9.19962734e-02] [5.37562230e-01 7.41176460e-01 8.11724029e-01] [4.62437770e-01 7.41176460e-01 6.88275971e-01] [3.75622303e-02 2.41176460e-01 8.11724029e-01] [9.62437770e-01 2.41176460e-01 6.88275971e-01] [4.62437770e-01 2.58823540e-01 1.88275971e-01] [5.37562230e-01 2.58823540e-01 3.11724029e-01] [9.62437770e-01 7.58823540e-01 1.88275971e-01] [3.75622303e-02 7.58823540e-01 3.11724029e-01] [4.75146600e-01 6.50292423e-01 4.96518497e-01] [5.24853400e-01 6.50292423e-01 3.48150255e-03] [9.75146600e-01 1.50292423e-01 4.96518497e-01] [2.48533995e-02 1.50292423e-01 3.48150255e-03] [5.24853400e-01 3.49707577e-01 5.03481503e-01] [4.75146600e-01 3.49707577e-01 9.96518497e-01] [2.48533995e-02 8.49707577e-01 5.03481503e-01] [9.75146600e-01 8.49707577e-01 9.96518497e-01] [6.04704488e-01 6.72973639e-01 6.73977834e-01] [3.95295512e-01 6.72973639e-01 8.26022166e-01] [1.04704488e-01 1.72973639e-01 6.73977834e-01] [8.95295512e-01 1.72973639e-01 8.26022166e-01] [3.95295512e-01 3.27026361e-01 3.26022166e-01] [6.04704488e-01 3.27026361e-01 1.73977834e-01] [8.95295512e-01 8.27026361e-01 3.26022166e-01] [1.04704488e-01 8.27026361e-01 1.73977834e-01] [5.65844975e-01 6.08299126e-01 4.87766585e-01] [4.34155025e-01 6.08299126e-01 1.22334152e-02] [6.58449747e-02 1.08299126e-01 4.87766585e-01] [9.34155025e-01 1.08299126e-01 1.22334152e-02] [4.34155025e-01 3.91700874e-01 5.12233415e-01] [5.65844975e-01 3.91700874e-01 9.87766585e-01] [9.34155025e-01 8.91700874e-01 5.12233415e-01] [6.58449747e-02 8.91700874e-01 9.87766585e-01] [4.51477096e-01 8.92104407e-01 6.37208421e-01] [5.48522904e-01 8.92104407e-01 8.62791579e-01] [9.51477096e-01 3.92104407e-01 6.37208421e-01] [4.85229036e-02 3.92104407e-01 8.62791579e-01] [5.48522904e-01 1.07895593e-01 3.62791579e-01] [4.51477096e-01 1.07895593e-01 1.37208421e-01] [4.85229036e-02 6.07895593e-01 3.62791579e-01] [9.51477096e-01 6.07895593e-01 1.37208421e-01] [6.66828155e-01 7.79883710e-01 6.08468956e-01] [3.33171845e-01 7.79883710e-01 8.91531044e-01] [1.66828155e-01 2.79883710e-01 6.08468956e-01] [8.33171845e-01 2.79883710e-01 8.91531044e-01] [3.33171845e-01 2.20116290e-01 3.91531044e-01] [6.66828155e-01 2.20116290e-01 1.08468956e-01] [8.33171845e-01 7.20116290e-01 3.91531044e-01] [1.66828155e-01 7.20116290e-01 1.08468956e-01] [6.28525290e-01 9.00532227e-01 7.22750982e-01] [3.71474710e-01 9.00532227e-01 7.77249018e-01] [1.28525290e-01 4.00532227e-01 7.22750982e-01] [8.71474710e-01 4.00532227e-01 7.77249018e-01] [3.71474710e-01 9.94677727e-02 2.77249018e-01] [6.28525290e-01 9.94677727e-02 2.22750982e-01] [8.71474710e-01 5.99467773e-01 2.77249018e-01] [1.28525290e-01 5.99467773e-01 2.22750982e-01] [6.33875913e-01 3.63873080e-02 5.99347293e-01] [3.66124087e-01 3.63873080e-02 9.00652707e-01] [1.33875913e-01 5.36387308e-01 5.99347293e-01] [8.66124087e-01 5.36387308e-01 9.00652707e-01] [3.66124087e-01 9.63612692e-01 4.00652707e-01] [6.33875913e-01 9.63612692e-01 9.93472927e-02] [8.66124087e-01 4.63612692e-01 4.00652707e-01] [1.33875913e-01 4.63612692e-01 9.93472927e-02]] cellpar = Cell([[25.225911411427727, -5.246861134116767e-19, -0.13608855509595003], [-2.223750461469241e-19, 15.334406334329259, -1.3907885809411995e-18], [0.6828263433804573, -9.055706098808062e-19, 9.812214245182112]]) forces = [[-6.39002615e-29 4.47358878e-09 -4.09619174e-28] [-6.26565281e-29 4.47358878e-09 -4.09625884e-28] [ 6.25218643e-29 -4.47358878e-09 4.07690766e-28] [ 6.26565281e-29 -4.47358878e-09 4.09625884e-28] [ 2.88726335e-10 -1.78748568e-10 9.65370501e-10] [-2.88726335e-10 -1.78748568e-10 -9.65370501e-10] [ 2.88726335e-10 -1.78748568e-10 9.65370501e-10] [-2.88726335e-10 -1.78748568e-10 -9.65370501e-10] [-2.88726335e-10 1.78748568e-10 -9.65370501e-10] [ 2.88726335e-10 1.78748568e-10 9.65370501e-10] [-2.88726335e-10 1.78748568e-10 -9.65370501e-10] [ 2.88726335e-10 1.78748568e-10 9.65370501e-10] [-1.72266426e-09 7.31488081e-10 2.45944067e-09] [ 1.72266426e-09 7.31488081e-10 -2.45944067e-09] [-1.72266426e-09 7.31488081e-10 2.45944067e-09] [ 1.72266426e-09 7.31488081e-10 -2.45944067e-09] [ 1.72266426e-09 -7.31488081e-10 -2.45944067e-09] [-1.72266426e-09 -7.31488081e-10 2.45944067e-09] [ 1.72266426e-09 -7.31488081e-10 -2.45944067e-09] [-1.72266426e-09 -7.31488081e-10 2.45944067e-09] [-3.52599521e-09 -2.57478240e-09 9.49940074e-10] [ 3.52599521e-09 -2.57478240e-09 -9.49940074e-10] [-3.52599521e-09 -2.57478240e-09 9.49940074e-10] [ 3.52599521e-09 -2.57478240e-09 -9.49940074e-10] [ 3.52599521e-09 2.57478240e-09 -9.49940074e-10] [-3.52599521e-09 2.57478240e-09 9.49940074e-10] [ 3.52599521e-09 2.57478240e-09 -9.49940074e-10] [-3.52599521e-09 2.57478240e-09 9.49940074e-10] [ 5.27865755e-09 2.21067352e-09 -2.21029854e-09] [-5.27865755e-09 2.21067352e-09 2.21029854e-09] [ 5.27865755e-09 2.21067352e-09 -2.21029854e-09] [-5.27865755e-09 2.21067352e-09 2.21029854e-09] [-5.27865755e-09 -2.21067352e-09 2.21029854e-09] [ 5.27865755e-09 -2.21067352e-09 -2.21029854e-09] [-5.27865755e-09 -2.21067352e-09 2.21029854e-09] [ 5.27865755e-09 -2.21067352e-09 -2.21029854e-09] [ 2.94207983e-09 3.58642233e-09 -1.36970718e-09] [-2.94207983e-09 3.58642233e-09 1.36970718e-09] [ 2.94207983e-09 3.58642233e-09 -1.36970718e-09] [-2.94207983e-09 3.58642233e-09 1.36970718e-09] [-2.94207983e-09 -3.58642233e-09 1.36970718e-09] [ 2.94207983e-09 -3.58642233e-09 -1.36970718e-09] [-2.94207983e-09 -3.58642233e-09 1.36970718e-09] [ 2.94207983e-09 -3.58642233e-09 -1.36970718e-09] [ 2.63142881e-09 -6.46037696e-10 -3.88825447e-09] [-2.63142881e-09 -6.46037696e-10 3.88825447e-09] [ 2.63142881e-09 -6.46037696e-10 -3.88825447e-09] [-2.63142881e-09 -6.46037696e-10 3.88825447e-09] [-2.63142881e-09 6.46037696e-10 3.88825447e-09] [ 2.63142881e-09 6.46037696e-10 -3.88825447e-09] [-2.63142881e-09 6.46037696e-10 3.88825447e-09] [ 2.63142881e-09 6.46037696e-10 -3.88825447e-09] [-3.52174115e-11 -1.67009270e-10 -1.18135075e-09] [ 3.52174115e-11 -1.67009270e-10 1.18135075e-09] [-3.52174115e-11 -1.67009270e-10 -1.18135075e-09] [ 3.52174115e-11 -1.67009270e-10 1.18135075e-09] [ 3.52174115e-11 1.67009270e-10 1.18135075e-09] [-3.52174115e-11 1.67009270e-10 -1.18135075e-09] [ 3.52174115e-11 1.67009270e-10 1.18135075e-09] [-3.52174115e-11 1.67009270e-10 -1.18135075e-09] [-1.06219295e-09 -5.45748177e-11 -3.96132063e-10] [ 1.06219295e-09 -5.45748177e-11 3.96132063e-10] [-1.06219295e-09 -5.45748177e-11 -3.96132063e-10] [ 1.06219295e-09 -5.45748177e-11 3.96132063e-10] [ 1.06219295e-09 5.45748177e-11 3.96132063e-10] [-1.06219295e-09 5.45748177e-11 -3.96132063e-10] [ 1.06219295e-09 5.45748177e-11 3.96132063e-10] [-1.06219295e-09 5.45748177e-11 -3.96132063e-10] [ 1.10991398e-09 -8.33645230e-10 -4.23819264e-10] [-1.10991398e-09 -8.33645230e-10 4.23819264e-10] [ 1.10991398e-09 -8.33645230e-10 -4.23819264e-10] [-1.10991398e-09 -8.33645230e-10 4.23819264e-10] [-1.10991398e-09 8.33645230e-10 4.23819264e-10] [ 1.10991398e-09 8.33645230e-10 -4.23819264e-10] [-1.10991398e-09 8.33645230e-10 4.23819264e-10] [ 1.10991398e-09 8.33645230e-10 -4.23819264e-10] [ 8.04254859e-10 -6.66168537e-10 1.34287448e-09] [-8.04254859e-10 -6.66168537e-10 -1.34287448e-09] [ 8.04254859e-10 -6.66168537e-10 1.34287448e-09] [-8.04254859e-10 -6.66168537e-10 -1.34287448e-09] [-8.04254859e-10 6.66168537e-10 -1.34287448e-09] [ 8.04254859e-10 6.66168537e-10 1.34287448e-09] [-8.04254859e-10 6.66168537e-10 -1.34287448e-09] [ 8.04254859e-10 6.66168537e-10 1.34287448e-09] [ 1.97449397e-09 2.70265803e-09 9.74717355e-10] [-1.97449397e-09 2.70265803e-09 -9.74717355e-10] [ 1.97449397e-09 2.70265803e-09 9.74717355e-10] [-1.97449397e-09 2.70265803e-09 -9.74717355e-10] [-1.97449397e-09 -2.70265803e-09 -9.74717355e-10] [ 1.97449397e-09 -2.70265803e-09 9.74717355e-10] [-1.97449397e-09 -2.70265803e-09 -9.74717355e-10] [ 1.97449397e-09 -2.70265803e-09 9.74717355e-10] [ 1.06001582e-09 -1.10349620e-09 -1.83158542e-09] [-1.06001582e-09 -1.10349620e-09 1.83158542e-09] [ 1.06001582e-09 -1.10349620e-09 -1.83158542e-09] [-1.06001582e-09 -1.10349620e-09 1.83158542e-09] [-1.06001582e-09 1.10349620e-09 1.83158542e-09] [ 1.06001582e-09 1.10349620e-09 -1.83158542e-09] [-1.06001582e-09 1.10349620e-09 1.83158542e-09] [ 1.06001582e-09 1.10349620e-09 -1.83158542e-09] [-3.71356823e-10 1.28337023e-09 -1.71250020e-09] [ 3.71356823e-10 1.28337023e-09 1.71250020e-09] [-3.71356823e-10 1.28337023e-09 -1.71250020e-09] [ 3.71356823e-10 1.28337023e-09 1.71250020e-09] [ 3.71356823e-10 -1.28337023e-09 1.71250020e-09] [-3.71356823e-10 -1.28337023e-09 -1.71250020e-09] [ 3.71356823e-10 -1.28337023e-09 1.71250020e-09] [-3.71356823e-10 -1.28337023e-09 -1.71250020e-09] [ 2.50354360e-09 2.21329930e-09 -3.54967896e-09] [-2.50354360e-09 2.21329930e-09 3.54967896e-09] [ 2.50354360e-09 2.21329930e-09 -3.54967896e-09] [-2.50354360e-09 2.21329930e-09 3.54967896e-09] [-2.50354360e-09 -2.21329930e-09 3.54967896e-09] [ 2.50354360e-09 -2.21329930e-09 -3.54967896e-09] [-2.50354360e-09 -2.21329930e-09 3.54967896e-09] [ 2.50354360e-09 -2.21329930e-09 -3.54967896e-09] [ 2.28671497e-09 -3.11519268e-10 -4.16912900e-10] [-2.28671497e-09 -3.11519268e-10 4.16912900e-10] [ 2.28671497e-09 -3.11519268e-10 -4.16912900e-10] [-2.28671497e-09 -3.11519268e-10 4.16912900e-10] [-2.28671497e-09 3.11519268e-10 4.16912900e-10] [ 2.28671497e-09 3.11519268e-10 -4.16912900e-10] [-2.28671497e-09 3.11519268e-10 4.16912900e-10] [ 2.28671497e-09 3.11519268e-10 -4.16912900e-10] [-5.16238089e-09 3.79795225e-10 1.83800712e-09] [ 5.16238089e-09 3.79795225e-10 -1.83800712e-09] [-5.16238089e-09 3.79795225e-10 1.83800712e-09] [ 5.16238089e-09 3.79795225e-10 -1.83800712e-09] [ 5.16238089e-09 -3.79795225e-10 -1.83800712e-09] [-5.16238089e-09 -3.79795225e-10 1.83800712e-09] [ 5.16238089e-09 -3.79795225e-10 -1.83800712e-09] [-5.16238089e-09 -3.79795225e-10 1.83800712e-09] [ 3.32206842e-09 -3.96274565e-10 1.86512868e-09] [-3.32206842e-09 -3.96274565e-10 -1.86512868e-09] [ 3.32206842e-09 -3.96274565e-10 1.86512868e-09] [-3.32206842e-09 -3.96274565e-10 -1.86512868e-09] [-3.32206842e-09 3.96274565e-10 -1.86512868e-09] [ 3.32206842e-09 3.96274565e-10 1.86512868e-09] [-3.32206842e-09 3.96274565e-10 -1.86512868e-09] [ 3.32206842e-09 3.96274565e-10 1.86512868e-09] [-5.83841952e-10 3.01604878e-10 -1.15717444e-09] [ 5.83841952e-10 3.01604878e-10 1.15717444e-09] [-5.83841952e-10 3.01604878e-10 -1.15717444e-09] [ 5.83841952e-10 3.01604878e-10 1.15717444e-09] [ 5.83841952e-10 -3.01604878e-10 1.15717444e-09] [-5.83841952e-10 -3.01604878e-10 -1.15717444e-09] [ 5.83841952e-10 -3.01604878e-10 1.15717444e-09] [-5.83841952e-10 -3.01604878e-10 -1.15717444e-09] [ 2.45271210e-09 -1.34379399e-09 8.75653581e-10] [-2.45271210e-09 -1.34379399e-09 -8.75653581e-10] [ 2.45271210e-09 -1.34379399e-09 8.75653581e-10] [-2.45271210e-09 -1.34379399e-09 -8.75653581e-10] [-2.45271210e-09 1.34379399e-09 -8.75653581e-10] [ 2.45271210e-09 1.34379399e-09 8.75653581e-10] [-2.45271210e-09 1.34379399e-09 -8.75653581e-10] [ 2.45271210e-09 1.34379399e-09 8.75653581e-10] [-4.63273324e-11 4.22578158e-10 -1.64826557e-09] [ 4.63273324e-11 4.22578158e-10 1.64826557e-09] [-4.63273324e-11 4.22578158e-10 -1.64826557e-09] [ 4.63273324e-11 4.22578158e-10 1.64826557e-09] [ 4.63273324e-11 -4.22578158e-10 1.64826557e-09] [-4.63273324e-11 -4.22578158e-10 -1.64826557e-09] [ 4.63273324e-11 -4.22578158e-10 1.64826557e-09] [-4.63273324e-11 -4.22578158e-10 -1.64826557e-09]] stress = [ 4.40183243e-12 1.83238208e-11 5.07083977e-12 9.76019583e-32 6.49557810e-12 -3.43157340e-32] energy per atom = -4.497122184446537 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0