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_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 16:19:20 -728.168747 0.507013 BFGS: 1 16:19:21 -728.383773 0.354557 BFGS: 2 16:19:21 -728.710174 0.254601 BFGS: 3 16:19:22 -728.773604 0.236768 BFGS: 4 16:19:23 -728.963746 0.202085 BFGS: 5 16:19:25 -729.000369 0.200575 BFGS: 6 16:19:26 -729.035670 0.204035 BFGS: 7 16:19:27 -729.054238 0.209812 BFGS: 8 16:19:29 -729.068918 0.216344 BFGS: 9 16:19:30 -729.078103 0.219388 BFGS: 10 16:19:32 -729.087837 0.219882 BFGS: 11 16:19:33 -729.098034 0.217426 BFGS: 12 16:19:35 -729.109424 0.212336 BFGS: 13 16:19:36 -729.121379 0.205895 BFGS: 14 16:19:38 -729.133593 0.199428 BFGS: 15 16:19:39 -729.144981 0.194223 BFGS: 16 16:19:41 -729.155295 0.190259 BFGS: 17 16:19:42 -729.165557 0.186161 BFGS: 18 16:19:44 -729.176487 0.180532 BFGS: 19 16:19:45 -729.186913 0.173706 BFGS: 20 16:19:46 -729.196718 0.166060 BFGS: 21 16:19:48 -729.205709 0.158053 BFGS: 22 16:19:49 -729.213954 0.150049 BFGS: 23 16:19:50 -729.221714 0.142270 BFGS: 24 16:19:51 -729.229274 0.134811 BFGS: 25 16:19:52 -729.236813 0.127670 BFGS: 26 16:19:54 -729.244382 0.120791 BFGS: 27 16:19:55 -729.251938 0.114097 BFGS: 28 16:19:56 -729.259394 0.107512 BFGS: 29 16:19:57 -729.266653 0.100968 BFGS: 30 16:19:59 -729.273637 0.094409 BFGS: 31 16:20:00 -729.280300 0.087795 BFGS: 32 16:20:01 -729.286636 0.081097 BFGS: 33 16:20:02 -729.292678 0.074302 BFGS: 34 16:20:04 -729.298495 0.070216 BFGS: 35 16:20:05 -729.303625 0.124365 BFGS: 36 16:20:06 -729.308028 0.077514 BFGS: 37 16:20:07 -729.312350 0.077667 BFGS: 38 16:20:08 -729.323540 0.078068 BFGS: 39 16:20:09 -729.326215 0.078586 BFGS: 40 16:20:10 -729.330782 0.080385 BFGS: 41 16:20:12 -729.334580 0.082491 BFGS: 42 16:20:13 -729.337541 0.084894 BFGS: 43 16:20:14 -729.340242 0.087470 BFGS: 44 16:20:15 -729.342552 0.088863 BFGS: 45 16:20:17 -729.345256 0.089114 BFGS: 46 16:20:18 -729.347028 0.087878 BFGS: 47 16:20:20 -729.348312 0.086113 BFGS: 48 16:20:21 -729.349492 0.084418 BFGS: 49 16:20:22 -729.350894 0.082854 BFGS: 50 16:20:24 -729.352540 0.081635 BFGS: 51 16:20:25 -729.354499 0.080608 BFGS: 52 16:20:26 -729.356735 0.079356 BFGS: 53 16:20:27 -729.359023 0.077389 BFGS: 54 16:20:28 -729.361021 0.074630 BFGS: 55 16:20:29 -729.362681 0.071434 BFGS: 56 16:20:30 -729.364266 0.067974 BFGS: 57 16:20:31 -729.366062 0.064171 BFGS: 58 16:20:32 -729.368212 0.060131 BFGS: 59 16:20:33 -729.370529 0.056571 BFGS: 60 16:20:33 -729.372951 0.053415 BFGS: 61 16:20:34 -729.375375 0.050306 BFGS: 62 16:20:35 -729.377654 0.046868 BFGS: 63 16:20:36 -729.379596 0.043178 BFGS: 64 16:20:37 -729.381347 0.041966 BFGS: 65 16:20:38 -729.383405 0.041844 BFGS: 66 16:20:38 -729.385564 0.044790 BFGS: 67 16:20:39 -729.388005 0.042789 BFGS: 68 16:20:40 -729.390001 0.033098 BFGS: 69 16:20:41 -729.391447 0.025986 BFGS: 70 16:20:41 -729.392277 0.019649 BFGS: 71 16:20:42 -729.393100 0.020348 BFGS: 72 16:20:43 -729.393854 0.026236 BFGS: 73 16:20:44 -729.394592 0.056517 BFGS: 74 16:20:44 -729.395253 0.019169 BFGS: 75 16:20:45 -729.395710 0.014263 BFGS: 76 16:20:46 -729.395979 0.012616 BFGS: 77 16:20:47 -729.396153 0.010826 BFGS: 78 16:20:47 -729.396403 0.014671 BFGS: 79 16:20:48 -729.396612 0.015827 BFGS: 80 16:20:49 -729.396810 0.012396 BFGS: 81 16:20:49 -729.396966 0.010229 BFGS: 82 16:20:50 -729.397105 0.007691 BFGS: 83 16:20:51 -729.397221 0.007488 BFGS: 84 16:20:52 -729.397308 0.007363 BFGS: 85 16:20:53 -729.397370 0.006201 BFGS: 86 16:20:54 -729.397425 0.006444 BFGS: 87 16:20:55 -729.397487 0.006622 BFGS: 88 16:20:56 -729.397557 0.006390 BFGS: 89 16:20:56 -729.397613 0.005841 BFGS: 90 16:20:58 -729.397645 0.005440 BFGS: 91 16:20:59 -729.397660 0.005339 BFGS: 92 16:21:00 -729.397673 0.005413 BFGS: 93 16:21:01 -729.397687 0.005582 BFGS: 94 16:21:02 -729.397701 0.005750 BFGS: 95 16:21:03 -729.397713 0.005801 BFGS: 96 16:21:04 -729.397722 0.005717 BFGS: 97 16:21:05 -729.397729 0.005559 BFGS: 98 16:21:06 -729.397737 0.005376 BFGS: 99 16:21:07 -729.397746 0.005216 BFGS: 100 16:21:07 -729.397754 0.005132 BFGS: 101 16:21:08 -729.397762 0.005131 BFGS: 102 16:21:09 -729.397769 0.005166 BFGS: 103 16:21:09 -729.397777 0.005185 BFGS: 104 16:21:10 -729.397789 0.005142 BFGS: 105 16:21:11 -729.397806 0.004982 BFGS: 106 16:21:12 -729.397830 0.004662 BFGS: 107 16:21:12 -729.397858 0.004198 BFGS: 108 16:21:13 -729.397886 0.003696 BFGS: 109 16:21:14 -729.397909 0.003968 BFGS: 110 16:21:15 -729.397928 0.004402 BFGS: 111 16:21:15 -729.397946 0.004422 BFGS: 112 16:21:16 -729.397969 0.004596 BFGS: 113 16:21:16 -729.398002 0.005282 BFGS: 114 16:21:17 -729.398041 0.005237 BFGS: 115 16:21:18 -729.398075 0.003642 BFGS: 116 16:21:19 -729.398094 0.002849 BFGS: 117 16:21:20 -729.398103 0.002320 BFGS: 118 16:21:21 -729.398110 0.002073 BFGS: 119 16:21:22 -729.398115 0.001664 BFGS: 120 16:21:23 -729.398120 0.001463 BFGS: 121 16:21:25 -729.398124 0.001520 BFGS: 122 16:21:26 -729.398126 0.001400 BFGS: 123 16:21:28 -729.398128 0.000966 BFGS: 124 16:21:29 -729.398129 0.000846 BFGS: 125 16:21:31 -729.398130 0.001067 BFGS: 126 16:21:33 -729.398132 0.000961 BFGS: 127 16:21:34 -729.398132 0.000797 BFGS: 128 16:21:36 -729.398133 0.000866 BFGS: 129 16:21:37 -729.398134 0.000901 BFGS: 130 16:21:39 -729.398135 0.000788 BFGS: 131 16:21:41 -729.398135 0.000685 BFGS: 132 16:21:42 -729.398136 0.000670 BFGS: 133 16:21:44 -729.398137 0.000536 BFGS: 134 16:21:45 -729.398137 0.000274 BFGS: 135 16:21:47 -729.398137 0.000249 BFGS: 136 16:21:48 -729.398137 0.000210 BFGS: 137 16:21:50 -729.398137 0.000175 BFGS: 138 16:21:51 -729.398137 0.000185 BFGS: 139 16:21:53 -729.398137 0.000122 BFGS: 140 16:21:54 -729.398137 0.000091 BFGS: 141 16:21:56 -729.398137 0.000085 BFGS: 142 16:21:58 -729.398137 0.000085 BFGS: 143 16:21:58 -729.398137 0.000085 BFGS: 144 16:21:59 -729.398137 0.000085 BFGS: 145 16:22:00 -729.398137 0.000084 BFGS: 146 16:22:01 -729.398137 0.000082 BFGS: 147 16:22:03 -729.398137 0.000080 BFGS: 148 16:22:04 -729.398137 0.000080 BFGS: 149 16:22:05 -729.398137 0.000080 BFGS: 150 16:22:06 -729.398137 0.000080 BFGS: 151 16:22:07 -729.398137 0.000080 BFGS: 152 16:22:08 -729.398137 0.000079 BFGS: 153 16:22:09 -729.398137 0.000077 BFGS: 154 16:22:10 -729.398137 0.000074 BFGS: 155 16:22:11 -729.398137 0.000072 BFGS: 156 16:22:11 -729.398137 0.000070 BFGS: 157 16:22:13 -729.398137 0.000067 BFGS: 158 16:22:14 -729.398137 0.000065 BFGS: 159 16:22:16 -729.398137 0.000078 BFGS: 160 16:22:17 -729.398137 0.000080 BFGS: 161 16:22:19 -729.398137 0.000063 BFGS: 162 16:22:20 -729.398137 0.000058 BFGS: 163 16:22:21 -729.398137 0.000069 BFGS: 164 16:22:22 -729.398137 0.000072 BFGS: 165 16:22:23 -729.398137 0.000071 BFGS: 166 16:22:24 -729.398137 0.000061 BFGS: 167 16:22:25 -729.398137 0.000044 BFGS: 168 16:22:26 -729.398137 0.000033 BFGS: 169 16:22:27 -729.398137 0.000023 BFGS: 170 16:22:28 -729.398137 0.000019 BFGS: 171 16:22:29 -729.398137 0.000019 BFGS: 172 16:22:29 -729.398137 0.000020 BFGS: 173 16:22:30 -729.398137 0.000014 BFGS: 174 16:22:30 -729.398137 0.000008 BFGS: 175 16:22:31 -729.398137 0.000004 BFGS: 176 16:22:31 -729.398137 0.000002 BFGS: 177 16:22:32 -729.398137 0.000001 BFGS: 178 16:22:33 -729.398137 0.000001 BFGS: 179 16:22:33 -729.398137 0.000001 BFGS: 180 16:22:34 -729.398137 0.000001 BFGS: 181 16:22:35 -729.398137 0.000001 BFGS: 182 16:22:35 -729.398137 0.000000 BFGS: 183 16:22:36 -729.398137 0.000000 BFGS: 184 16:22:37 -729.398137 0.000000 BFGS: 185 16:22:37 -729.398137 0.000000 BFGS: 186 16:22:38 -729.398137 0.000000 BFGS: 187 16:22:38 -729.398137 0.000000 BFGS: 188 16:22:39 -729.398137 0.000000 BFGS: 189 16:22:40 -729.398137 0.000000 BFGS: 190 16:22:41 -729.398137 0.000000 BFGS: 191 16:22:42 -729.398137 0.000000 BFGS: 192 16:22:43 -729.398137 0.000000 BFGS: 193 16:22:44 -729.398137 0.000000 BFGS: 194 16:22:45 -729.398137 0.000000 BFGS: 195 16:22:46 -729.398137 0.000000 BFGS: 196 16:22:48 -729.398137 0.000000 BFGS: 197 16:22:49 -729.398137 0.000000 BFGS: 198 16:22:51 -729.398137 0.000000 BFGS: 199 16:22:52 -729.398137 0.000000 BFGS: 200 16:22:52 -729.398137 0.000000 BFGS: 201 16:22:53 -729.398137 0.000000 BFGS: 202 16:22:54 -729.398137 0.000000 BFGS: 203 16:22:55 -729.398137 0.000000 BFGS: 204 16:22:55 -729.398137 0.000000 BFGS: 205 16:22:57 -729.398137 0.000000 BFGS: 206 16:22:58 -729.398137 0.000000 BFGS: 207 16:22:59 -729.398137 0.000000 BFGS: 208 16:22:59 -729.398137 0.000000 BFGS: 209 16:23:00 -729.398137 0.000000 BFGS: 210 16:23:01 -729.398137 0.000000 BFGS: 211 16:23:02 -729.398137 0.000000 BFGS: 212 16:23:03 -729.398137 0.000000 BFGS: 213 16:23:03 -729.398137 0.000000 BFGS: 214 16:23:04 -729.398137 0.000000 BFGS: 215 16:23:04 -729.398137 0.000000 BFGS: 216 16:23:05 -729.398137 0.000000 BFGS: 217 16:23:05 -729.398137 0.000000 BFGS: 218 16:23:05 -729.398137 0.000000 BFGS: 219 16:23:06 -729.398137 0.000000 BFGS: 220 16:23:06 -729.398137 0.000000 BFGS: 221 16:23:07 -729.398137 0.000000 BFGS: 222 16:23:08 -729.398137 0.000000 BFGS: 223 16:23:08 -729.398137 0.000000 BFGS: 224 16:23:09 -729.398137 0.000000 BFGS: 225 16:23:10 -729.398137 0.000000 BFGS: 226 16:23:10 -729.398137 0.000000 BFGS: 227 16:23:11 -729.398137 0.000000 BFGS: 228 16:23:12 -729.398137 0.000000 Minimization converged after 228 steps. Maximum force component: 9.7700416992752e-09 eV/Angstrom Maximum stress component: 1.6087367764302906e-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 = [[4.37254453e-18 5.01159451e-01 2.50000000e-01] [5.00000000e-01 1.15945143e-03 2.50000000e-01] [0.00000000e+00 4.98840549e-01 7.50000000e-01] [5.00000000e-01 9.98840549e-01 7.50000000e-01] [3.08594107e-01 9.67489175e-01 5.97964837e-01] [6.91405893e-01 9.67489175e-01 9.02035163e-01] [8.08594107e-01 4.67489175e-01 5.97964837e-01] [1.91405893e-01 4.67489175e-01 9.02035163e-01] [6.91405893e-01 3.25108245e-02 4.02035163e-01] [3.08594107e-01 3.25108245e-02 9.79648371e-02] [1.91405893e-01 5.32510825e-01 4.02035163e-01] [8.08594107e-01 5.32510825e-01 9.79648371e-02] [1.45724901e-01 6.66762381e-02 7.98590716e-01] [8.54275099e-01 6.66762381e-02 7.01409284e-01] [6.45724901e-01 5.66676238e-01 7.98590716e-01] [3.54275099e-01 5.66676238e-01 7.01409284e-01] [8.54275099e-01 9.33323762e-01 2.01409284e-01] [1.45724901e-01 9.33323762e-01 2.98590716e-01] [3.54275099e-01 4.33323762e-01 2.01409284e-01] [6.45724901e-01 4.33323762e-01 2.98590716e-01] [1.47386008e-01 9.33026478e-01 6.72191180e-01] [8.52613992e-01 9.33026478e-01 8.27808820e-01] [6.47386008e-01 4.33026478e-01 6.72191180e-01] [3.52613992e-01 4.33026478e-01 8.27808820e-01] [8.52613992e-01 6.69735220e-02 3.27808820e-01] [1.47386008e-01 6.69735220e-02 1.72191180e-01] [3.52613992e-01 5.66973522e-01 3.27808820e-01] [6.47386008e-01 5.66973522e-01 1.72191180e-01] [9.14320591e-02 9.57490399e-01 4.94307254e-01] [9.08567941e-01 9.57490399e-01 5.69274581e-03] [5.91432059e-01 4.57490399e-01 4.94307254e-01] [4.08567941e-01 4.57490399e-01 5.69274581e-03] [9.08567941e-01 4.25096010e-02 5.05692746e-01] [9.14320591e-02 4.25096010e-02 9.94307254e-01] [4.08567941e-01 5.42509601e-01 5.05692746e-01] [5.91432059e-01 5.42509601e-01 9.94307254e-01] [6.07199092e-01 3.17575404e-01 8.02823124e-01] [3.92800908e-01 3.17575404e-01 6.97176876e-01] [1.07199092e-01 8.17575404e-01 8.02823124e-01] [8.92800908e-01 8.17575404e-01 6.97176876e-01] [3.92800908e-01 6.82424596e-01 1.97176876e-01] [6.07199092e-01 6.82424596e-01 3.02823124e-01] [8.92800908e-01 1.82424596e-01 1.97176876e-01] [1.07199092e-01 1.82424596e-01 3.02823124e-01] [5.39891822e-01 2.47080575e-01 6.81890629e-01] [4.60108178e-01 2.47080575e-01 8.18109371e-01] [3.98918223e-02 7.47080575e-01 6.81890629e-01] [9.60108178e-01 7.47080575e-01 8.18109371e-01] [4.60108178e-01 7.52919425e-01 3.18109371e-01] [5.39891822e-01 7.52919425e-01 1.81890629e-01] [9.60108178e-01 2.52919425e-01 3.18109371e-01] [3.98918223e-02 2.52919425e-01 1.81890629e-01] [7.74406509e-01 1.30095031e-01 6.37978771e-01] [2.25593491e-01 1.30095031e-01 8.62021229e-01] [2.74406509e-01 6.30095031e-01 6.37978771e-01] [7.25593491e-01 6.30095031e-01 8.62021229e-01] [2.25593491e-01 8.69904969e-01 3.62021229e-01] [7.74406509e-01 8.69904969e-01 1.37978771e-01] [7.25593491e-01 3.69904969e-01 3.62021229e-01] [2.74406509e-01 3.69904969e-01 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8.76260075e-01] [3.30420379e-01 2.12657571e-01 3.76260075e-01] [6.69579621e-01 2.12657571e-01 1.23739925e-01] [8.30420379e-01 7.12657571e-01 3.76260075e-01] [1.69579621e-01 7.12657571e-01 1.23739925e-01] [6.35700680e-01 9.13442085e-01 7.41642353e-01] [3.64299320e-01 9.13442085e-01 7.58357647e-01] [1.35700680e-01 4.13442085e-01 7.41642353e-01] [8.64299320e-01 4.13442085e-01 7.58357647e-01] [3.64299320e-01 8.65579147e-02 2.58357647e-01] [6.35700680e-01 8.65579147e-02 2.41642353e-01] [8.64299320e-01 5.86557915e-01 2.58357647e-01] [1.35700680e-01 5.86557915e-01 2.41642353e-01] [6.39001562e-01 4.20845271e-02 6.07885359e-01] [3.60998438e-01 4.20845271e-02 8.92114641e-01] [1.39001562e-01 5.42084527e-01 6.07885359e-01] [8.60998438e-01 5.42084527e-01 8.92114641e-01] [3.60998438e-01 9.57915473e-01 3.92114641e-01] [6.39001562e-01 9.57915473e-01 1.07885359e-01] [8.60998438e-01 4.57915473e-01 3.92114641e-01] [1.39001562e-01 4.57915473e-01 1.07885359e-01]] cellpar = Cell([[25.39487504044205, 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1.61264849e-11] [ 3.08485865e-10 3.17391599e-09 -1.61264849e-11] [-3.08485865e-10 3.17391599e-09 1.61264849e-11] [ 3.08485865e-10 3.17391599e-09 -1.61264849e-11] [ 3.08485865e-10 -3.17391599e-09 -1.61264849e-11] [-3.08485865e-10 -3.17391599e-09 1.61264849e-11] [ 3.08485865e-10 -3.17391599e-09 -1.61264849e-11] [-3.08485865e-10 -3.17391599e-09 1.61264849e-11] [-1.19070460e-09 6.26570137e-09 4.12754509e-10] [ 1.19070460e-09 6.26570137e-09 -4.12754509e-10] [-1.19070460e-09 6.26570137e-09 4.12754509e-10] [ 1.19070460e-09 6.26570137e-09 -4.12754509e-10] [ 1.19070460e-09 -6.26570137e-09 -4.12754509e-10] [-1.19070460e-09 -6.26570137e-09 4.12754509e-10] [ 1.19070460e-09 -6.26570137e-09 -4.12754509e-10] [-1.19070460e-09 -6.26570137e-09 4.12754509e-10] [-1.69354875e-09 -6.25552783e-09 -1.50760589e-10] [ 1.69354875e-09 -6.25552783e-09 1.50760589e-10] [-1.69354875e-09 -6.25552783e-09 -1.50760589e-10] [ 1.69354875e-09 -6.25552783e-09 1.50760589e-10] [ 1.69354875e-09 6.25552783e-09 1.50760589e-10] 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5.04789290e-10] [ 1.11622159e-09 -6.58596434e-10 -5.04789290e-10] [-1.11622159e-09 -6.58596434e-10 5.04789290e-10] [-2.12381339e-09 7.90103114e-09 1.24283135e-09] [ 2.12381339e-09 7.90103114e-09 -1.24283135e-09] [-2.12381339e-09 7.90103114e-09 1.24283135e-09] [ 2.12381339e-09 7.90103114e-09 -1.24283135e-09] [ 2.12381339e-09 -7.90103114e-09 -1.24283135e-09] [-2.12381339e-09 -7.90103114e-09 1.24283135e-09] [ 2.12381339e-09 -7.90103114e-09 -1.24283135e-09] [-2.12381339e-09 -7.90103114e-09 1.24283135e-09] [ 1.67235561e-09 -1.43865354e-09 2.73632819e-09] [-1.67235561e-09 -1.43865354e-09 -2.73632819e-09] [ 1.67235561e-09 -1.43865354e-09 2.73632819e-09] [-1.67235561e-09 -1.43865354e-09 -2.73632819e-09] [-1.67235561e-09 1.43865354e-09 -2.73632819e-09] [ 1.67235561e-09 1.43865354e-09 2.73632819e-09] [-1.67235561e-09 1.43865354e-09 -2.73632819e-09] [ 1.67235561e-09 1.43865354e-09 2.73632819e-09] [ 1.42759919e-09 6.03800751e-09 2.39397385e-09] [-1.42759919e-09 6.03800751e-09 -2.39397385e-09] [ 1.42759919e-09 6.03800751e-09 2.39397385e-09] [-1.42759919e-09 6.03800751e-09 -2.39397385e-09] [-1.42759919e-09 -6.03800751e-09 -2.39397385e-09] [ 1.42759919e-09 -6.03800751e-09 2.39397385e-09] [-1.42759919e-09 -6.03800751e-09 -2.39397385e-09] [ 1.42759919e-09 -6.03800751e-09 2.39397385e-09] [ 2.14994029e-09 2.16545558e-09 2.57958964e-09] [-2.14994029e-09 2.16545558e-09 -2.57958964e-09] [ 2.14994029e-09 2.16545558e-09 2.57958964e-09] [-2.14994029e-09 2.16545558e-09 -2.57958964e-09] [-2.14994029e-09 -2.16545558e-09 -2.57958964e-09] [ 2.14994029e-09 -2.16545558e-09 2.57958964e-09] [-2.14994029e-09 -2.16545558e-09 -2.57958964e-09] [ 2.14994029e-09 -2.16545558e-09 2.57958964e-09] [ 1.87119870e-09 5.80505652e-09 -1.11803127e-09] [-1.87119870e-09 5.80505652e-09 1.11803127e-09] [ 1.87119870e-09 5.80505652e-09 -1.11803127e-09] [-1.87119870e-09 5.80505652e-09 1.11803127e-09] [-1.87119870e-09 -5.80505652e-09 1.11803127e-09] [ 1.87119870e-09 -5.80505652e-09 -1.11803127e-09] [-1.87119870e-09 -5.80505652e-09 1.11803127e-09] [ 1.87119870e-09 -5.80505652e-09 -1.11803127e-09] [ 5.31550100e-09 6.60084666e-10 3.61889145e-10] [-5.31550100e-09 6.60084666e-10 -3.61889145e-10] [ 5.31550100e-09 6.60084666e-10 3.61889145e-10] [-5.31550100e-09 6.60084666e-10 -3.61889145e-10] [-5.31550100e-09 -6.60084666e-10 -3.61889145e-10] [ 5.31550100e-09 -6.60084666e-10 3.61889145e-10] [-5.31550100e-09 -6.60084666e-10 -3.61889145e-10] [ 5.31550100e-09 -6.60084666e-10 3.61889145e-10] [-1.74663970e-09 -1.45198930e-09 -2.14112136e-10] [ 1.74663970e-09 -1.45198930e-09 2.14112136e-10] [-1.74663970e-09 -1.45198930e-09 -2.14112136e-10] [ 1.74663970e-09 -1.45198930e-09 2.14112136e-10] [ 1.74663970e-09 1.45198930e-09 2.14112136e-10] [-1.74663970e-09 1.45198930e-09 -2.14112136e-10] [ 1.74663970e-09 1.45198930e-09 2.14112136e-10] [-1.74663970e-09 1.45198930e-09 -2.14112136e-10] [-4.46258109e-10 -1.99543601e-09 -1.28676594e-09] [ 4.46258109e-10 -1.99543601e-09 1.28676594e-09] [-4.46258109e-10 -1.99543601e-09 -1.28676594e-09] [ 4.46258109e-10 -1.99543601e-09 1.28676594e-09] [ 4.46258109e-10 1.99543601e-09 1.28676594e-09] [-4.46258109e-10 1.99543601e-09 -1.28676594e-09] [ 4.46258109e-10 1.99543601e-09 1.28676594e-09] [-4.46258109e-10 1.99543601e-09 -1.28676594e-09]] stress = [-1.85636048e-12 1.50521032e-11 -1.60873678e-11 3.28614427e-32 1.36544006e-11 -1.68214760e-32] energy per atom = -4.44754961702596 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0