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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 16:17:57 -742.225281 1.056083 BFGS: 1 16:18:02 -742.725622 0.703400 BFGS: 2 16:18:08 -743.157444 0.414733 BFGS: 3 16:18:13 -743.269547 0.431378 BFGS: 4 16:18:20 -743.535828 0.241151 BFGS: 5 16:18:25 -743.598228 0.209090 BFGS: 6 16:18:29 -743.658296 0.196096 BFGS: 7 16:18:31 -743.700404 0.185064 BFGS: 8 16:18:32 -743.732707 0.176715 BFGS: 9 16:18:34 -743.748572 0.174236 BFGS: 10 16:18:35 -743.761552 0.173113 BFGS: 11 16:18:36 -743.775066 0.171147 BFGS: 12 16:18:37 -743.788011 0.167318 BFGS: 13 16:18:38 -743.799019 0.162043 BFGS: 14 16:18:39 -743.809148 0.156036 BFGS: 15 16:18:41 -743.818994 0.150281 BFGS: 16 16:18:42 -743.827628 0.146448 BFGS: 17 16:18:43 -743.833991 0.145427 BFGS: 18 16:18:44 -743.838367 0.146169 BFGS: 19 16:18:45 -743.841655 0.147094 BFGS: 20 16:18:46 -743.844604 0.147136 BFGS: 21 16:18:47 -743.848079 0.145637 BFGS: 22 16:18:48 -743.853393 0.141563 BFGS: 23 16:18:48 -743.860327 0.135443 BFGS: 24 16:18:49 -743.867581 0.129216 BFGS: 25 16:18:50 -743.875023 0.123123 BFGS: 26 16:18:51 -743.882348 0.117225 BFGS: 27 16:18:52 -743.889296 0.111518 BFGS: 28 16:18:53 -743.895694 0.105978 BFGS: 29 16:18:54 -743.901463 0.100580 BFGS: 30 16:18:56 -743.906597 0.095301 BFGS: 31 16:18:57 -743.911165 0.097878 BFGS: 32 16:18:59 -743.915297 0.102833 BFGS: 33 16:19:00 -743.919188 0.107408 BFGS: 34 16:19:02 -743.923077 0.111471 BFGS: 35 16:19:03 -743.927212 0.114857 BFGS: 36 16:19:04 -743.931799 0.117376 BFGS: 37 16:19:05 -743.936943 0.118818 BFGS: 38 16:19:07 -743.942616 0.118969 BFGS: 39 16:19:09 -743.948669 0.117677 BFGS: 40 16:19:10 -743.954971 0.115054 BFGS: 41 16:19:12 -743.961633 0.111964 BFGS: 42 16:19:13 -743.968529 0.110103 BFGS: 43 16:19:14 -743.974876 0.110082 BFGS: 44 16:19:15 -743.980404 0.111113 BFGS: 45 16:19:16 -743.985332 0.112500 BFGS: 46 16:19:17 -743.989886 0.113913 BFGS: 47 16:19:18 -743.994205 0.115213 BFGS: 48 16:19:19 -743.998357 0.116338 BFGS: 49 16:19:20 -744.002374 0.117260 BFGS: 50 16:19:21 -744.006264 0.117962 BFGS: 51 16:19:22 -744.010029 0.118435 BFGS: 52 16:19:23 -744.013670 0.118671 BFGS: 53 16:19:25 -744.017193 0.118659 BFGS: 54 16:19:26 -744.020614 0.118386 BFGS: 55 16:19:27 -744.023961 0.117831 BFGS: 56 16:19:28 -744.027279 0.116966 BFGS: 57 16:19:29 -744.030630 0.115750 BFGS: 58 16:19:30 -744.034105 0.114122 BFGS: 59 16:19:31 -744.037826 0.111995 BFGS: 60 16:19:33 -744.041967 0.109236 BFGS: 61 16:19:34 -744.046570 0.105838 BFGS: 62 16:19:34 -744.051733 0.101896 BFGS: 63 16:19:35 -744.057756 0.097451 BFGS: 64 16:19:36 -744.064751 0.092743 BFGS: 65 16:19:37 -744.072407 0.088317 BFGS: 66 16:19:37 -744.079935 0.084724 BFGS: 67 16:19:38 -744.086647 0.081897 BFGS: 68 16:19:39 -744.092353 0.079476 BFGS: 69 16:19:40 -744.097073 0.077255 BFGS: 70 16:19:40 -744.101139 0.075034 BFGS: 71 16:19:41 -744.104695 0.072719 BFGS: 72 16:19:42 -744.107812 0.070259 BFGS: 73 16:19:42 -744.110530 0.067616 BFGS: 74 16:19:43 -744.112866 0.064760 BFGS: 75 16:19:44 -744.114816 0.061729 BFGS: 76 16:19:45 -744.116489 0.058485 BFGS: 77 16:19:45 -744.118065 0.054954 BFGS: 78 16:19:46 -744.119849 0.050989 BFGS: 79 16:19:47 -744.122199 0.046681 BFGS: 80 16:19:47 -744.124814 0.043819 BFGS: 81 16:19:48 -744.127133 0.043363 BFGS: 82 16:19:49 -744.128513 0.044432 BFGS: 83 16:19:50 -744.129608 0.045070 BFGS: 84 16:19:51 -744.130840 0.044173 BFGS: 85 16:19:52 -744.132144 0.041089 BFGS: 86 16:19:52 -744.133233 0.037334 BFGS: 87 16:19:53 -744.134420 0.032888 BFGS: 88 16:19:54 -744.135845 0.029026 BFGS: 89 16:19:55 -744.137647 0.024023 BFGS: 90 16:19:56 -744.138964 0.022053 BFGS: 91 16:19:57 -744.140056 0.018843 BFGS: 92 16:19:58 -744.140614 0.017687 BFGS: 93 16:19:58 -744.141082 0.018601 BFGS: 94 16:19:59 -744.141609 0.018360 BFGS: 95 16:20:00 -744.142248 0.021110 BFGS: 96 16:20:01 -744.142855 0.021123 BFGS: 97 16:20:02 -744.143395 0.017284 BFGS: 98 16:20:03 -744.143937 0.015536 BFGS: 99 16:20:04 -744.151122 0.234812 BFGS: 100 16:20:05 -744.237593 1.128777 BFGS: 101 16:20:07 -744.508421 1.671473 BFGS: 102 16:20:08 -744.356291 3.139051 BFGS: 103 16:20:08 -744.685139 1.716779 BFGS: 104 16:20:09 -744.793219 0.982761 BFGS: 105 16:20:11 -744.841833 0.581325 BFGS: 106 16:20:11 -744.870913 0.311381 BFGS: 107 16:20:12 -744.890312 0.120346 BFGS: 108 16:20:13 -744.901838 0.072293 BFGS: 109 16:20:14 -744.908926 0.110763 BFGS: 110 16:20:15 -744.913475 0.132327 BFGS: 111 16:20:16 -744.916133 0.094969 BFGS: 112 16:20:17 -744.917849 0.029652 BFGS: 113 16:20:18 -744.918974 0.034289 BFGS: 114 16:20:19 -744.919742 0.058960 BFGS: 115 16:20:20 -744.920674 0.057653 BFGS: 116 16:20:21 -744.921632 0.032817 BFGS: 117 16:20:22 -744.922453 0.019087 BFGS: 118 16:20:23 -744.923110 0.044222 BFGS: 119 16:20:24 -744.923749 0.051080 BFGS: 120 16:20:25 -744.924360 0.034199 BFGS: 121 16:20:26 -744.924822 0.021956 BFGS: 122 16:20:27 -744.925145 0.022575 BFGS: 123 16:20:27 -744.925455 0.027335 BFGS: 124 16:20:28 -744.925848 0.025554 BFGS: 125 16:20:30 -744.926319 0.019716 BFGS: 126 16:20:31 -744.926776 0.018808 BFGS: 127 16:20:31 -744.927114 0.025841 BFGS: 128 16:20:32 -744.927302 0.018868 BFGS: 129 16:20:33 -744.927389 0.019782 BFGS: 130 16:20:34 -744.927439 0.020293 BFGS: 131 16:20:35 -744.927495 0.020549 BFGS: 132 16:20:35 -744.927597 0.020599 BFGS: 133 16:20:36 -744.927785 0.020306 BFGS: 134 16:20:37 -744.928079 0.019523 BFGS: 135 16:20:39 -744.928416 0.018440 BFGS: 136 16:20:40 -744.928685 0.017741 BFGS: 137 16:20:42 -744.928873 0.017743 BFGS: 138 16:20:43 -744.929053 0.018159 BFGS: 139 16:20:44 -744.929288 0.018748 BFGS: 140 16:20:45 -744.929603 0.019149 BFGS: 141 16:20:47 -744.929986 0.021810 BFGS: 142 16:20:48 -744.930380 0.019368 BFGS: 143 16:20:49 -744.930712 0.016521 BFGS: 144 16:20:50 -744.930947 0.015366 BFGS: 145 16:20:51 -744.931117 0.014787 BFGS: 146 16:20:52 -744.931279 0.014656 BFGS: 147 16:20:54 -744.931480 0.014793 BFGS: 148 16:20:54 -744.931737 0.014978 BFGS: 149 16:20:55 -744.932027 0.016255 BFGS: 150 16:20:56 -744.932294 0.017206 BFGS: 151 16:20:57 -744.932491 0.013291 BFGS: 152 16:20:58 -744.932624 0.012318 BFGS: 153 16:20:59 -744.932721 0.011518 BFGS: 154 16:21:01 -744.932811 0.010850 BFGS: 155 16:21:03 -744.932916 0.010197 BFGS: 156 16:21:04 -744.933052 0.011167 BFGS: 157 16:21:05 -744.933226 0.011856 BFGS: 158 16:21:06 -744.933420 0.015602 BFGS: 159 16:21:07 -744.933597 0.012905 BFGS: 160 16:21:08 -744.933733 0.007994 BFGS: 161 16:21:09 -744.933836 0.007100 BFGS: 162 16:21:10 -744.933928 0.008734 BFGS: 163 16:21:11 -744.934017 0.008659 BFGS: 164 16:21:14 -744.934111 0.006819 BFGS: 165 16:21:16 -744.934215 0.007234 BFGS: 166 16:21:17 -744.934330 0.012583 BFGS: 167 16:21:18 -744.934436 0.013060 BFGS: 168 16:21:19 -744.934504 0.007696 BFGS: 169 16:21:21 -744.934533 0.003909 BFGS: 170 16:21:22 -744.934548 0.003986 BFGS: 171 16:21:23 -744.934564 0.004512 BFGS: 172 16:21:25 -744.934588 0.005012 BFGS: 173 16:21:26 -744.934620 0.004874 BFGS: 174 16:21:28 -744.934651 0.004254 BFGS: 175 16:21:29 -744.934669 0.003221 BFGS: 176 16:21:31 -744.934677 0.002054 BFGS: 177 16:21:33 -744.934681 0.001416 BFGS: 178 16:21:34 -744.934684 0.001392 BFGS: 179 16:21:35 -744.934688 0.002305 BFGS: 180 16:21:36 -744.934693 0.002638 BFGS: 181 16:21:37 -744.934700 0.002051 BFGS: 182 16:21:37 -744.934706 0.001435 BFGS: 183 16:21:39 -744.934710 0.001123 BFGS: 184 16:21:40 -744.934711 0.000964 BFGS: 185 16:21:41 -744.934712 0.000936 BFGS: 186 16:21:41 -744.934713 0.000925 BFGS: 187 16:21:42 -744.934714 0.001095 BFGS: 188 16:21:43 -744.934715 0.001321 BFGS: 189 16:21:44 -744.934716 0.001073 BFGS: 190 16:21:45 -744.934717 0.000941 BFGS: 191 16:21:45 -744.934718 0.000922 BFGS: 192 16:21:46 -744.934719 0.000905 BFGS: 193 16:21:48 -744.934719 0.000890 BFGS: 194 16:21:49 -744.934720 0.000877 BFGS: 195 16:21:49 -744.934721 0.000995 BFGS: 196 16:21:50 -744.934722 0.001104 BFGS: 197 16:21:50 -744.934723 0.000869 BFGS: 198 16:21:51 -744.934724 0.000860 BFGS: 199 16:21:52 -744.934724 0.000843 BFGS: 200 16:21:53 -744.934725 0.000818 BFGS: 201 16:21:54 -744.934725 0.000783 BFGS: 202 16:21:54 -744.934726 0.000733 BFGS: 203 16:21:55 -744.934727 0.000700 BFGS: 204 16:21:56 -744.934727 0.000700 BFGS: 205 16:21:56 -744.934727 0.000716 BFGS: 206 16:21:57 -744.934727 0.000729 BFGS: 207 16:21:58 -744.934728 0.000736 BFGS: 208 16:21:59 -744.934728 0.000730 BFGS: 209 16:21:59 -744.934729 0.000952 BFGS: 210 16:22:00 -744.934730 0.001182 BFGS: 211 16:22:01 -744.934731 0.000987 BFGS: 212 16:22:02 -744.934731 0.000494 BFGS: 213 16:22:04 -744.934732 0.000488 BFGS: 214 16:22:05 -744.934732 0.000492 BFGS: 215 16:22:06 -744.934732 0.000499 BFGS: 216 16:22:07 -744.934732 0.000550 BFGS: 217 16:22:07 -744.934733 0.000742 BFGS: 218 16:22:08 -744.934734 0.000964 BFGS: 219 16:22:08 -744.934736 0.001218 BFGS: 220 16:22:09 -744.934738 0.001035 BFGS: 221 16:22:10 -744.934739 0.000534 BFGS: 222 16:22:10 -744.934739 0.000507 BFGS: 223 16:22:11 -744.934740 0.000566 BFGS: 224 16:22:12 -744.934740 0.000980 BFGS: 225 16:22:12 -744.934742 0.001358 BFGS: 226 16:22:13 -744.934743 0.001352 BFGS: 227 16:22:13 -744.934745 0.000848 BFGS: 228 16:22:14 -744.934745 0.000392 BFGS: 229 16:22:15 -744.934745 0.000320 BFGS: 230 16:22:15 -744.934745 0.000238 BFGS: 231 16:22:16 -744.934746 0.000323 BFGS: 232 16:22:16 -744.934746 0.000395 BFGS: 233 16:22:17 -744.934746 0.000336 BFGS: 234 16:22:17 -744.934746 0.000205 BFGS: 235 16:22:18 -744.934746 0.000078 BFGS: 236 16:22:18 -744.934746 0.000032 BFGS: 237 16:22:19 -744.934746 0.000014 BFGS: 238 16:22:20 -744.934746 0.000008 BFGS: 239 16:22:21 -744.934746 0.000004 BFGS: 240 16:22:22 -744.934746 0.000003 BFGS: 241 16:22:22 -744.934746 0.000004 BFGS: 242 16:22:23 -744.934746 0.000004 BFGS: 243 16:22:23 -744.934746 0.000004 BFGS: 244 16:22:24 -744.934746 0.000002 BFGS: 245 16:22:25 -744.934746 0.000001 BFGS: 246 16:22:25 -744.934746 0.000000 BFGS: 247 16:22:26 -744.934746 0.000000 BFGS: 248 16:22:27 -744.934746 0.000000 BFGS: 249 16:22:27 -744.934746 0.000000 BFGS: 250 16:22:28 -744.934746 0.000000 BFGS: 251 16:22:28 -744.934746 0.000000 BFGS: 252 16:22:29 -744.934746 0.000000 Minimization converged after 252 steps. Maximum force component: 5.918841570508317e-09 eV/Angstrom Maximum stress component: 2.3456491585826583e-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 = [[2.71323672e-17 4.98578568e-01 2.50000000e-01] [5.00000000e-01 9.98578568e-01 2.50000000e-01] [0.00000000e+00 5.01421432e-01 7.50000000e-01] [5.00000000e-01 1.42143167e-03 7.50000000e-01] [3.07436938e-01 9.66254218e-01 5.94324702e-01] [6.92563062e-01 9.66254218e-01 9.05675298e-01] [8.07436938e-01 4.66254218e-01 5.94324702e-01] [1.92563062e-01 4.66254218e-01 9.05675298e-01] [6.92563062e-01 3.37457818e-02 4.05675298e-01] [3.07436938e-01 3.37457818e-02 9.43247018e-02] [1.92563062e-01 5.33745782e-01 4.05675298e-01] [8.07436938e-01 5.33745782e-01 9.43247018e-02] [1.43123580e-01 6.53827728e-02 8.01933834e-01] [8.56876420e-01 6.53827728e-02 6.98066166e-01] [6.43123580e-01 5.65382773e-01 8.01933834e-01] [3.56876420e-01 5.65382773e-01 6.98066166e-01] [8.56876420e-01 9.34617227e-01 1.98066166e-01] [1.43123580e-01 9.34617227e-01 3.01933834e-01] [3.56876420e-01 4.34617227e-01 1.98066166e-01] [6.43123580e-01 4.34617227e-01 3.01933834e-01] [1.44954112e-01 9.32143270e-01 6.74803151e-01] [8.55045888e-01 9.32143270e-01 8.25196849e-01] [6.44954112e-01 4.32143270e-01 6.74803151e-01] [3.55045888e-01 4.32143270e-01 8.25196849e-01] [8.55045888e-01 6.78567295e-02 3.25196849e-01] [1.44954112e-01 6.78567295e-02 1.74803151e-01] [3.55045888e-01 5.67856730e-01 3.25196849e-01] [6.44954112e-01 5.67856730e-01 1.74803151e-01] [9.00073115e-02 9.57645354e-01 4.96488668e-01] [9.09992688e-01 9.57645354e-01 3.51133195e-03] [5.90007312e-01 4.57645354e-01 4.96488668e-01] [4.09992688e-01 4.57645354e-01 3.51133195e-03] [9.09992688e-01 4.23546458e-02 5.03511332e-01] [9.00073115e-02 4.23546458e-02 9.96488668e-01] [4.09992688e-01 5.42354646e-01 5.03511332e-01] [5.90007312e-01 5.42354646e-01 9.96488668e-01] [6.05313613e-01 3.17711259e-01 8.05609303e-01] [3.94686387e-01 3.17711259e-01 6.94390697e-01] [1.05313613e-01 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Cell([[25.575255005643292, -3.583607368298681e-20, -0.23555624658511812], [-5.579737433530491e-20, 14.948751098708158, -4.263169282437758e-18], [0.6592076791285864, -2.8377003625592968e-18, 10.039115714350714]]) forces = [[ 1.36443584e-29 -3.99330360e-09 1.13884449e-27] [ 1.49053158e-29 -3.99330360e-09 1.13883288e-27] [-1.49053158e-29 3.99330360e-09 -1.13883288e-27] [-1.49053158e-29 3.99330360e-09 -1.13883288e-27] [ 2.71274146e-09 1.77500390e-09 2.04996430e-09] [-2.71274146e-09 1.77500390e-09 -2.04996430e-09] [ 2.71274146e-09 1.77500390e-09 2.04996430e-09] [-2.71274146e-09 1.77500390e-09 -2.04996430e-09] [-2.71274146e-09 -1.77500390e-09 -2.04996430e-09] [ 2.71274146e-09 -1.77500390e-09 2.04996430e-09] [-2.71274146e-09 -1.77500390e-09 -2.04996430e-09] [ 2.71274146e-09 -1.77500390e-09 2.04996430e-09] [ 4.39150832e-09 -3.81787911e-10 8.27588421e-10] [-4.39150832e-09 -3.81787911e-10 -8.27588421e-10] [ 4.39150832e-09 -3.81787911e-10 8.27588421e-10] [-4.39150832e-09 -3.81787911e-10 -8.27588421e-10] [-4.39150832e-09 3.81787911e-10 -8.27588421e-10] [ 4.39150832e-09 3.81787911e-10 8.27588421e-10] [-4.39150832e-09 3.81787911e-10 -8.27588421e-10] [ 4.39150832e-09 3.81787911e-10 8.27588421e-10] [-3.12666306e-09 -6.22155488e-10 2.02074711e-09] [ 3.12666306e-09 -6.22155488e-10 -2.02074711e-09] [-3.12666306e-09 -6.22155488e-10 2.02074711e-09] [ 3.12666306e-09 -6.22155488e-10 -2.02074711e-09] [ 3.12666306e-09 6.22155488e-10 -2.02074711e-09] [-3.12666306e-09 6.22155488e-10 2.02074711e-09] [ 3.12666306e-09 6.22155488e-10 -2.02074711e-09] [-3.12666306e-09 6.22155488e-10 2.02074711e-09] [-1.63240058e-10 3.37867700e-10 4.90764697e-10] [ 1.63240058e-10 3.37867700e-10 -4.90764697e-10] [-1.63240058e-10 3.37867700e-10 4.90764697e-10] [ 1.63240058e-10 3.37867700e-10 -4.90764697e-10] [ 1.63240058e-10 -3.37867700e-10 -4.90764697e-10] [-1.63240058e-10 -3.37867700e-10 4.90764697e-10] [ 1.63240058e-10 -3.37867700e-10 -4.90764697e-10] [-1.63240058e-10 -3.37867700e-10 4.90764697e-10] [ 2.65670632e-09 2.97714116e-09 2.11304102e-10] [-2.65670632e-09 2.97714116e-09 -2.11304102e-10] [ 2.65670632e-09 2.97714116e-09 2.11304102e-10] [-2.65670632e-09 2.97714116e-09 -2.11304102e-10] [-2.65670632e-09 -2.97714116e-09 -2.11304102e-10] [ 2.65670632e-09 -2.97714116e-09 2.11304102e-10] [-2.65670632e-09 -2.97714116e-09 -2.11304102e-10] [ 2.65670632e-09 -2.97714116e-09 2.11304102e-10] [-7.37457111e-10 -2.51733227e-09 -1.97665642e-09] [ 7.37457111e-10 -2.51733227e-09 1.97665642e-09] [-7.37457111e-10 -2.51733227e-09 -1.97665642e-09] [ 7.37457111e-10 -2.51733227e-09 1.97665642e-09] [ 7.37457111e-10 2.51733227e-09 1.97665642e-09] [-7.37457111e-10 2.51733227e-09 -1.97665642e-09] [ 7.37457111e-10 2.51733227e-09 1.97665642e-09] [-7.37457111e-10 2.51733227e-09 -1.97665642e-09] [ 4.48810288e-09 -7.28205485e-10 -5.05278994e-10] [-4.48810288e-09 -7.28205485e-10 5.05278994e-10] [ 4.48810288e-09 -7.28205485e-10 -5.05278994e-10] [-4.48810288e-09 -7.28205485e-10 5.05278994e-10] [-4.48810288e-09 7.28205485e-10 5.05278994e-10] [ 4.48810288e-09 7.28205485e-10 -5.05278994e-10] [-4.48810288e-09 7.28205485e-10 5.05278994e-10] [ 4.48810288e-09 7.28205485e-10 -5.05278994e-10] [ 3.11120604e-09 5.00812067e-10 5.97952490e-10] [-3.11120604e-09 5.00812067e-10 -5.97952490e-10] [ 3.11120604e-09 5.00812067e-10 5.97952490e-10] [-3.11120604e-09 5.00812067e-10 -5.97952490e-10] [-3.11120604e-09 -5.00812067e-10 -5.97952490e-10] [ 3.11120604e-09 -5.00812067e-10 5.97952490e-10] [-3.11120604e-09 -5.00812067e-10 -5.97952490e-10] [ 3.11120604e-09 -5.00812067e-10 5.97952490e-10] [-2.36999170e-09 -5.22799449e-10 3.40182131e-09] [ 2.36999170e-09 -5.22799449e-10 -3.40182131e-09] [-2.36999170e-09 -5.22799449e-10 3.40182131e-09] [ 2.36999170e-09 -5.22799449e-10 -3.40182131e-09] [ 2.36999170e-09 5.22799449e-10 -3.40182131e-09] [-2.36999170e-09 5.22799449e-10 3.40182131e-09] [ 2.36999170e-09 5.22799449e-10 -3.40182131e-09] [-2.36999170e-09 5.22799449e-10 3.40182131e-09] [-3.07613834e-10 -2.22640992e-09 3.46243000e-09] [ 3.07613834e-10 -2.22640992e-09 -3.46243000e-09] [-3.07613834e-10 -2.22640992e-09 3.46243000e-09] [ 3.07613834e-10 -2.22640992e-09 -3.46243000e-09] [ 3.07613834e-10 2.22640992e-09 -3.46243000e-09] [-3.07613834e-10 2.22640992e-09 3.46243000e-09] [ 3.07613834e-10 2.22640992e-09 -3.46243000e-09] [-3.07613834e-10 2.22640992e-09 3.46243000e-09] [ 1.25859859e-09 1.36779210e-09 -1.72095558e-09] [-1.25859859e-09 1.36779210e-09 1.72095558e-09] [ 1.25859859e-09 1.36779210e-09 -1.72095558e-09] [-1.25859859e-09 1.36779210e-09 1.72095558e-09] [-1.25859859e-09 -1.36779210e-09 1.72095558e-09] [ 1.25859859e-09 -1.36779210e-09 -1.72095558e-09] [-1.25859859e-09 -1.36779210e-09 1.72095558e-09] [ 1.25859859e-09 -1.36779210e-09 -1.72095558e-09] [ 8.50650946e-10 -3.79548824e-10 -2.11487738e-09] [-8.50650946e-10 -3.79548824e-10 2.11487738e-09] [ 8.50650946e-10 -3.79548824e-10 -2.11487738e-09] [-8.50650946e-10 -3.79548824e-10 2.11487738e-09] [-8.50650946e-10 3.79548824e-10 2.11487738e-09] [ 8.50650946e-10 3.79548824e-10 -2.11487738e-09] [-8.50650946e-10 3.79548824e-10 2.11487738e-09] [ 8.50650946e-10 3.79548824e-10 -2.11487738e-09] [ 3.73484129e-09 3.31666295e-09 5.28488020e-09] [-3.73484129e-09 3.31666295e-09 -5.28488020e-09] [ 3.73484129e-09 3.31666295e-09 5.28488020e-09] [-3.73484129e-09 3.31666295e-09 -5.28488020e-09] [-3.73484129e-09 -3.31666295e-09 -5.28488020e-09] [ 3.73484129e-09 -3.31666295e-09 5.28488020e-09] [-3.73484129e-09 -3.31666295e-09 -5.28488020e-09] [ 3.73484129e-09 -3.31666295e-09 5.28488020e-09] [ 1.80213324e-09 2.02318053e-10 1.70029004e-09] [-1.80213324e-09 2.02318053e-10 -1.70029004e-09] [ 1.80213324e-09 2.02318053e-10 1.70029004e-09] [-1.80213324e-09 2.02318053e-10 -1.70029004e-09] [-1.80213324e-09 -2.02318053e-10 -1.70029004e-09] [ 1.80213324e-09 -2.02318053e-10 1.70029004e-09] [-1.80213324e-09 -2.02318053e-10 -1.70029004e-09] [ 1.80213324e-09 -2.02318053e-10 1.70029004e-09] [ 3.36160418e-10 2.83573222e-09 -2.29144102e-09] [-3.36160418e-10 2.83573222e-09 2.29144102e-09] [ 3.36160418e-10 2.83573222e-09 -2.29144102e-09] [-3.36160418e-10 2.83573222e-09 2.29144102e-09] [-3.36160418e-10 -2.83573222e-09 2.29144102e-09] [ 3.36160418e-10 -2.83573222e-09 -2.29144102e-09] [-3.36160418e-10 -2.83573222e-09 2.29144102e-09] [ 3.36160418e-10 -2.83573222e-09 -2.29144102e-09] [-1.11292695e-09 4.05601868e-10 3.83366006e-11] [ 1.11292695e-09 4.05601868e-10 -3.83366006e-11] [-1.11292695e-09 4.05601868e-10 3.83366006e-11] [ 1.11292695e-09 4.05601868e-10 -3.83366006e-11] [ 1.11292695e-09 -4.05601868e-10 -3.83366006e-11] [-1.11292695e-09 -4.05601868e-10 3.83366006e-11] [ 1.11292695e-09 -4.05601868e-10 -3.83366006e-11] [-1.11292695e-09 -4.05601868e-10 3.83366006e-11] [-1.08010441e-09 -5.91884157e-09 -3.17147193e-09] [ 1.08010441e-09 -5.91884157e-09 3.17147193e-09] [-1.08010441e-09 -5.91884157e-09 -3.17147193e-09] [ 1.08010441e-09 -5.91884157e-09 3.17147193e-09] [ 1.08010441e-09 5.91884157e-09 3.17147193e-09] [-1.08010441e-09 5.91884157e-09 -3.17147193e-09] [ 1.08010441e-09 5.91884157e-09 3.17147193e-09] [-1.08010441e-09 5.91884157e-09 -3.17147193e-09] [ 1.13412685e-09 -2.64239897e-09 -5.54127640e-10] [-1.13412685e-09 -2.64239897e-09 5.54127640e-10] [ 1.13412685e-09 -2.64239897e-09 -5.54127640e-10] [-1.13412685e-09 -2.64239897e-09 5.54127640e-10] [-1.13412685e-09 2.64239897e-09 5.54127640e-10] [ 1.13412685e-09 2.64239897e-09 -5.54127640e-10] [-1.13412685e-09 2.64239897e-09 5.54127640e-10] [ 1.13412685e-09 2.64239897e-09 -5.54127640e-10] [ 2.62015950e-09 4.99172420e-10 2.38218455e-09] [-2.62015950e-09 4.99172420e-10 -2.38218455e-09] [ 2.62015950e-09 4.99172420e-10 2.38218455e-09] [-2.62015950e-09 4.99172420e-10 -2.38218455e-09] [-2.62015950e-09 -4.99172420e-10 -2.38218455e-09] [ 2.62015950e-09 -4.99172420e-10 2.38218455e-09] [-2.62015950e-09 -4.99172420e-10 -2.38218455e-09] [ 2.62015950e-09 -4.99172420e-10 2.38218455e-09] [-1.88039379e-09 1.21155660e-09 -3.58753773e-09] [ 1.88039379e-09 1.21155660e-09 3.58753773e-09] [-1.88039379e-09 1.21155660e-09 -3.58753773e-09] [ 1.88039379e-09 1.21155660e-09 3.58753773e-09] [ 1.88039379e-09 -1.21155660e-09 3.58753773e-09] [-1.88039379e-09 -1.21155660e-09 -3.58753773e-09] [ 1.88039379e-09 -1.21155660e-09 3.58753773e-09] [-1.88039379e-09 -1.21155660e-09 -3.58753773e-09]] stress = [-1.06010543e-11 2.34564916e-11 4.61417846e-12 3.36331701e-32 8.76695938e-12 -6.95978703e-32] energy per atom = -4.5422850374366375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0