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: SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== 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 16:10:36 -466.143833 1.8891 BFGS: 1 16:10:36 -466.825245 1.1354 BFGS: 2 16:10:36 -467.346378 0.2806 BFGS: 3 16:10:36 -467.402121 0.2605 BFGS: 4 16:10:37 -467.515931 0.2048 BFGS: 5 16:10:37 -467.570403 0.1787 BFGS: 6 16:10:37 -467.609788 0.1762 BFGS: 7 16:10:37 -467.634210 0.1742 BFGS: 8 16:10:37 -467.657909 0.1729 BFGS: 9 16:10:37 -467.676191 0.1730 BFGS: 10 16:10:38 -467.689662 0.1734 BFGS: 11 16:10:38 -467.700425 0.1735 BFGS: 12 16:10:38 -467.711471 0.1725 BFGS: 13 16:10:39 -467.722565 0.1701 BFGS: 14 16:10:39 -467.733172 0.1664 BFGS: 15 16:10:39 -467.743859 0.1616 BFGS: 16 16:10:40 -467.756687 0.1557 BFGS: 17 16:10:40 -467.772523 0.1487 BFGS: 18 16:10:41 -467.787057 0.1429 BFGS: 19 16:10:41 -467.798884 0.1382 BFGS: 20 16:10:41 -467.806899 0.1353 BFGS: 21 16:10:41 -467.817142 0.1307 BFGS: 22 16:10:42 -467.828360 0.1237 BFGS: 23 16:10:42 -467.838752 0.1154 BFGS: 24 16:10:42 -467.847651 0.1066 BFGS: 25 16:10:42 -467.854333 0.1008 BFGS: 26 16:10:42 -467.862229 0.0967 BFGS: 27 16:10:43 -467.870282 0.0925 BFGS: 28 16:10:43 -467.877644 0.0881 BFGS: 29 16:10:43 -467.884848 0.0835 BFGS: 30 16:10:43 -467.893194 0.0907 BFGS: 31 16:10:43 -467.901437 0.1051 BFGS: 32 16:10:44 -467.909243 0.0975 BFGS: 33 16:10:44 -467.916055 0.0714 BFGS: 34 16:10:44 -467.921613 0.0611 BFGS: 35 16:10:44 -467.926317 0.0517 BFGS: 36 16:10:44 -467.931612 0.0767 BFGS: 37 16:10:45 -467.938683 0.0826 BFGS: 38 16:10:45 -467.944177 0.0504 BFGS: 39 16:10:45 -467.947858 0.0525 BFGS: 40 16:10:45 -467.950430 0.0460 BFGS: 41 16:10:45 -467.952629 0.0474 BFGS: 42 16:10:46 -467.954410 0.0496 BFGS: 43 16:10:46 -467.955854 0.0520 BFGS: 44 16:10:46 -467.957211 0.0536 BFGS: 45 16:10:46 -467.958607 0.0540 BFGS: 46 16:10:47 -467.959804 0.0530 BFGS: 47 16:10:47 -467.960656 0.0514 BFGS: 48 16:10:47 -467.961329 0.0501 BFGS: 49 16:10:47 -467.961984 0.0493 BFGS: 50 16:10:48 -467.962582 0.0493 BFGS: 51 16:10:48 -467.963053 0.0499 BFGS: 52 16:10:48 -467.963453 0.0505 BFGS: 53 16:10:48 -467.963899 0.0509 BFGS: 54 16:10:48 -467.964407 0.0507 BFGS: 55 16:10:48 -467.964891 0.0498 BFGS: 56 16:10:49 -467.965340 0.0487 BFGS: 57 16:10:49 -467.965870 0.0475 BFGS: 58 16:10:49 -467.966596 0.0462 BFGS: 59 16:10:49 -467.967472 0.0466 BFGS: 60 16:10:49 -467.968307 0.0442 BFGS: 61 16:10:50 -467.969025 0.0436 BFGS: 62 16:10:50 -467.969750 0.0426 BFGS: 63 16:10:50 -467.970608 0.0408 BFGS: 64 16:10:50 -467.971580 0.0380 BFGS: 65 16:10:50 -467.972618 0.0347 BFGS: 66 16:10:51 -467.973774 0.0312 BFGS: 67 16:10:51 -467.975103 0.0385 BFGS: 68 16:10:51 -467.976465 0.0442 BFGS: 69 16:10:51 -467.977730 0.0332 BFGS: 70 16:10:52 -467.978873 0.0247 BFGS: 71 16:10:52 -467.980151 0.0381 BFGS: 72 16:10:52 -467.981520 0.0363 BFGS: 73 16:10:52 -467.982679 0.0283 BFGS: 74 16:10:53 -467.983473 0.0204 BFGS: 75 16:10:53 -467.984112 0.0192 BFGS: 76 16:10:53 -467.984749 0.0264 BFGS: 77 16:10:54 -467.985298 0.0244 BFGS: 78 16:10:54 -467.985674 0.0136 BFGS: 79 16:10:54 -467.985961 0.0133 BFGS: 80 16:10:54 -467.986281 0.0177 BFGS: 81 16:10:55 -467.986646 0.0195 BFGS: 82 16:10:55 -467.986963 0.0155 BFGS: 83 16:10:55 -467.987192 0.0142 BFGS: 84 16:10:55 -467.987379 0.0149 BFGS: 85 16:10:56 -467.987552 0.0146 BFGS: 86 16:10:56 -467.987684 0.0136 BFGS: 87 16:10:56 -467.987764 0.0094 BFGS: 88 16:10:56 -467.987820 0.0074 BFGS: 89 16:10:56 -467.987873 0.0083 BFGS: 90 16:10:57 -467.987921 0.0063 BFGS: 91 16:10:57 -467.987957 0.0050 BFGS: 92 16:10:57 -467.987987 0.0067 BFGS: 93 16:10:57 -467.988015 0.0073 BFGS: 94 16:10:58 -467.988041 0.0048 BFGS: 95 16:10:58 -467.988058 0.0029 BFGS: 96 16:10:58 -467.988070 0.0028 BFGS: 97 16:10:58 -467.988082 0.0041 BFGS: 98 16:10:58 -467.988092 0.0034 BFGS: 99 16:10:59 -467.988099 0.0023 BFGS: 100 16:10:59 -467.988104 0.0023 BFGS: 101 16:10:59 -467.988109 0.0030 BFGS: 102 16:11:00 -467.988115 0.0030 BFGS: 103 16:11:00 -467.988120 0.0023 BFGS: 104 16:11:01 -467.988124 0.0023 BFGS: 105 16:11:01 -467.988127 0.0023 BFGS: 106 16:11:01 -467.988130 0.0027 BFGS: 107 16:11:02 -467.988133 0.0022 BFGS: 108 16:11:02 -467.988135 0.0021 BFGS: 109 16:11:02 -467.988137 0.0021 BFGS: 110 16:11:03 -467.988139 0.0021 BFGS: 111 16:11:03 -467.988140 0.0021 BFGS: 112 16:11:03 -467.988142 0.0021 BFGS: 113 16:11:04 -467.988143 0.0020 BFGS: 114 16:11:04 -467.988145 0.0020 BFGS: 115 16:11:04 -467.988146 0.0020 BFGS: 116 16:11:05 -467.988147 0.0020 BFGS: 117 16:11:05 -467.988149 0.0019 BFGS: 118 16:11:05 -467.988151 0.0019 BFGS: 119 16:11:05 -467.988154 0.0024 BFGS: 120 16:11:06 -467.988158 0.0024 BFGS: 121 16:11:06 -467.988161 0.0016 BFGS: 122 16:11:06 -467.988165 0.0016 BFGS: 123 16:11:07 -467.988169 0.0019 BFGS: 124 16:11:07 -467.988174 0.0028 BFGS: 125 16:11:08 -467.988179 0.0025 BFGS: 126 16:11:09 -467.988184 0.0018 BFGS: 127 16:11:10 -467.988188 0.0023 BFGS: 128 16:11:10 -467.988193 0.0025 BFGS: 129 16:11:11 -467.988198 0.0023 BFGS: 130 16:11:11 -467.988203 0.0015 BFGS: 131 16:11:12 -467.988207 0.0015 BFGS: 132 16:11:12 -467.988211 0.0019 BFGS: 133 16:11:13 -467.988215 0.0022 BFGS: 134 16:11:13 -467.988217 0.0015 BFGS: 135 16:11:13 -467.988219 0.0008 BFGS: 136 16:11:14 -467.988219 0.0006 BFGS: 137 16:11:14 -467.988220 0.0007 BFGS: 138 16:11:14 -467.988221 0.0007 BFGS: 139 16:11:15 -467.988221 0.0006 BFGS: 140 16:11:15 -467.988222 0.0006 BFGS: 141 16:11:16 -467.988222 0.0008 BFGS: 142 16:11:16 -467.988223 0.0005 BFGS: 143 16:11:16 -467.988223 0.0003 BFGS: 144 16:11:17 -467.988223 0.0003 BFGS: 145 16:11:17 -467.988223 0.0003 BFGS: 146 16:11:18 -467.988223 0.0002 BFGS: 147 16:11:18 -467.988223 0.0002 BFGS: 148 16:11:19 -467.988223 0.0002 BFGS: 149 16:11:19 -467.988224 0.0003 BFGS: 150 16:11:19 -467.988224 0.0002 BFGS: 151 16:11:20 -467.988224 0.0001 BFGS: 152 16:11:20 -467.988224 0.0001 BFGS: 153 16:11:20 -467.988224 0.0001 BFGS: 154 16:11:21 -467.988224 0.0001 BFGS: 155 16:11:21 -467.988224 0.0001 BFGS: 156 16:11:21 -467.988224 0.0001 BFGS: 157 16:11:21 -467.988224 0.0001 BFGS: 158 16:11:22 -467.988224 0.0001 BFGS: 159 16:11:22 -467.988224 0.0000 BFGS: 160 16:11:22 -467.988224 0.0000 BFGS: 161 16:11:23 -467.988224 0.0000 BFGS: 162 16:11:23 -467.988224 0.0000 BFGS: 163 16:11:23 -467.988224 0.0000 BFGS: 164 16:11:23 -467.988224 0.0000 BFGS: 165 16:11:24 -467.988224 0.0000 BFGS: 166 16:11:24 -467.988224 0.0000 BFGS: 167 16:11:25 -467.988224 0.0000 BFGS: 168 16:11:25 -467.988224 0.0000 BFGS: 169 16:11:26 -467.988224 0.0000 BFGS: 170 16:11:26 -467.988224 0.0000 BFGS: 171 16:11:26 -467.988224 0.0000 BFGS: 172 16:11:27 -467.988224 0.0000 BFGS: 173 16:11:27 -467.988224 0.0000 BFGS: 174 16:11:27 -467.988224 0.0000 BFGS: 175 16:11:28 -467.988224 0.0000 BFGS: 176 16:11:28 -467.988224 0.0000 BFGS: 177 16:11:28 -467.988224 0.0000 BFGS: 178 16:11:29 -467.988224 0.0000 BFGS: 179 16:11:29 -467.988224 0.0000 BFGS: 180 16:11:30 -467.988224 0.0000 BFGS: 181 16:11:30 -467.988224 0.0000 BFGS: 182 16:11:31 -467.988224 0.0000 BFGS: 183 16:11:31 -467.988224 0.0000 BFGS: 184 16:11:31 -467.988224 0.0000 BFGS: 185 16:11:32 -467.988224 0.0000 BFGS: 186 16:11:32 -467.988224 0.0000 BFGS: 187 16:11:32 -467.988224 0.0000 BFGS: 188 16:11:33 -467.988224 0.0000 BFGS: 189 16:11:33 -467.988224 0.0000 BFGS: 190 16:11:33 -467.988224 0.0000 BFGS: 191 16:11:34 -467.988224 0.0000 BFGS: 192 16:11:34 -467.988224 0.0000 BFGS: 193 16:11:35 -467.988224 0.0000 BFGS: 194 16:11:35 -467.988224 0.0000 BFGS: 195 16:11:35 -467.988224 0.0000 BFGS: 196 16:11:36 -467.988224 0.0000 BFGS: 197 16:11:36 -467.988224 0.0000 BFGS: 198 16:11:36 -467.988224 0.0000 BFGS: 199 16:11:36 -467.988224 0.0000 BFGS: 200 16:11:37 -467.988224 0.0000 BFGS: 201 16:11:37 -467.988224 0.0000 BFGS: 202 16:11:38 -467.988224 0.0000 BFGS: 203 16:11:38 -467.988224 0.0000 BFGS: 204 16:11:38 -467.988224 0.0000 BFGS: 205 16:11:39 -467.988224 0.0000 BFGS: 206 16:11:39 -467.988224 0.0000 BFGS: 207 16:11:40 -467.988224 0.0000 BFGS: 208 16:11:40 -467.988224 0.0000 BFGS: 209 16:11:41 -467.988224 0.0000 BFGS: 210 16:11:41 -467.988224 0.0000 BFGS: 211 16:11:41 -467.988224 0.0000 BFGS: 212 16:11:42 -467.988224 0.0000 BFGS: 213 16:11:42 -467.988224 0.0000 BFGS: 214 16:11:42 -467.988224 0.0000 BFGS: 215 16:11:43 -467.988224 0.0000 BFGS: 216 16:11:43 -467.988224 0.0000 BFGS: 217 16:11:43 -467.988224 0.0000 BFGS: 218 16:11:44 -467.988224 0.0000 BFGS: 219 16:11:44 -467.988224 0.0000 BFGS: 220 16:11:44 -467.988224 0.0000 BFGS: 221 16:11:45 -467.988224 0.0000 BFGS: 222 16:11:45 -467.988224 0.0000 BFGS: 223 16:11:45 -467.988224 0.0000 BFGS: 224 16:11:46 -467.988224 0.0000 BFGS: 225 16:11:46 -467.988224 0.0000 BFGS: 226 16:11:46 -467.988224 0.0000 BFGS: 227 16:11:46 -467.988224 0.0000 BFGS: 228 16:11:47 -467.988224 0.0000 BFGS: 229 16:11:47 -467.988224 0.0000 BFGS: 230 16:11:47 -467.988224 0.0000 BFGS: 231 16:11:48 -467.988224 0.0000 BFGS: 232 16:11:48 -467.988224 0.0000 BFGS: 233 16:11:48 -467.988224 0.0000 BFGS: 234 16:11:48 -467.988224 0.0000 BFGS: 235 16:11:49 -467.988224 0.0000 BFGS: 236 16:11:49 -467.988224 0.0000 BFGS: 237 16:11:49 -467.988224 0.0000 BFGS: 238 16:11:50 -467.988224 0.0000 BFGS: 239 16:11:50 -467.988224 0.0000 BFGS: 240 16:11:50 -467.988224 0.0000 Minimization converged after 240 steps. Maximum force component: 9.805504544609102e-09 eV/Angstrom Maximum stress component: 2.600388487857168e-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 = [[5.27529850e-17 4.98506526e-01 2.50000000e-01] [5.00000000e-01 9.98506526e-01 2.50000000e-01] [1.31878159e-17 5.01493474e-01 7.50000000e-01] [5.00000000e-01 1.49347377e-03 7.50000000e-01] [3.13500823e-01 9.62712420e-01 6.02805875e-01] [6.86499177e-01 9.62712420e-01 8.97194125e-01] [8.13500823e-01 4.62712420e-01 6.02805875e-01] [1.86499177e-01 4.62712420e-01 8.97194125e-01] [6.86499177e-01 3.72875802e-02 3.97194125e-01] [3.13500823e-01 3.72875802e-02 1.02805875e-01] [1.86499177e-01 5.37287580e-01 3.97194125e-01] [8.13500823e-01 5.37287580e-01 1.02805875e-01] [1.47245276e-01 6.70745229e-02 7.97651612e-01] [8.52754724e-01 6.70745229e-02 7.02348388e-01] [6.47245276e-01 5.67074523e-01 7.97651612e-01] [3.52754724e-01 5.67074523e-01 7.02348388e-01] [8.52754724e-01 9.32925477e-01 2.02348388e-01] [1.47245276e-01 9.32925477e-01 2.97651612e-01] [3.52754724e-01 4.32925477e-01 2.02348388e-01] [6.47245276e-01 4.32925477e-01 2.97651612e-01] [1.48745108e-01 9.35340542e-01 6.71834631e-01] [8.51254892e-01 9.35340542e-01 8.28165369e-01] [6.48745108e-01 4.35340542e-01 6.71834631e-01] [3.51254892e-01 4.35340542e-01 8.28165369e-01] [8.51254892e-01 6.46594584e-02 3.28165369e-01] [1.48745108e-01 6.46594584e-02 1.71834631e-01] [3.51254892e-01 5.64659458e-01 3.28165369e-01] [6.48745108e-01 5.64659458e-01 1.71834631e-01] [9.19614262e-02 9.58413522e-01 4.94178826e-01] [9.08038574e-01 9.58413522e-01 5.82117448e-03] [5.91961426e-01 4.58413522e-01 4.94178826e-01] [4.08038574e-01 4.58413522e-01 5.82117448e-03] [9.08038574e-01 4.15864780e-02 5.05821174e-01] [9.19614262e-02 4.15864780e-02 9.94178826e-01] [4.08038574e-01 5.41586478e-01 5.05821174e-01] [5.91961426e-01 5.41586478e-01 9.94178826e-01] [6.08140851e-01 3.19982638e-01 8.00307296e-01] [3.91859149e-01 3.19982638e-01 6.99692704e-01] [1.08140851e-01 8.19982638e-01 8.00307296e-01] [8.91859149e-01 8.19982638e-01 6.99692704e-01] [3.91859149e-01 6.80017362e-01 1.99692704e-01] [6.08140851e-01 6.80017362e-01 3.00307296e-01] [8.91859149e-01 1.80017362e-01 1.99692704e-01] [1.08140851e-01 1.80017362e-01 3.00307296e-01] [5.40297357e-01 2.49658933e-01 6.82148593e-01] [4.59702643e-01 2.49658933e-01 8.17851407e-01] [4.02973570e-02 7.49658933e-01 6.82148593e-01] [9.59702643e-01 7.49658933e-01 8.17851407e-01] [4.59702643e-01 7.50341067e-01 3.17851407e-01] [5.40297357e-01 7.50341067e-01 1.82148593e-01] [9.59702643e-01 2.50341067e-01 3.17851407e-01] [4.02973570e-02 2.50341067e-01 1.82148593e-01] [7.72505201e-01 1.33172799e-01 6.43138612e-01] [2.27494799e-01 1.33172799e-01 8.56861388e-01] [2.72505201e-01 6.33172799e-01 6.43138612e-01] [7.27494799e-01 6.33172799e-01 8.56861388e-01] [2.27494799e-01 8.66827201e-01 3.56861388e-01] [7.72505201e-01 8.66827201e-01 1.43138612e-01] [7.27494799e-01 3.66827201e-01 3.56861388e-01] [2.72505201e-01 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-1.85919532e-09 9.80550454e-09] [-3.91822797e-10 -1.85919532e-09 -9.80550454e-09] [ 3.91822797e-10 -1.85919532e-09 9.80550454e-09] [-4.84793247e-10 1.86471535e-10 -2.05930253e-09] [ 4.84793247e-10 1.86471535e-10 2.05930253e-09] [-4.84793247e-10 1.86471535e-10 -2.05930253e-09] [ 4.84793247e-10 1.86471535e-10 2.05930253e-09] [ 4.84793247e-10 -1.86471535e-10 2.05930253e-09] [-4.84793247e-10 -1.86471535e-10 -2.05930253e-09] [ 4.84793247e-10 -1.86471535e-10 2.05930253e-09] [-4.84793247e-10 -1.86471535e-10 -2.05930253e-09] [ 5.39490905e-09 4.36138866e-09 9.84747782e-11] [-5.39490905e-09 4.36138866e-09 -9.84747782e-11] [ 5.39490905e-09 4.36138866e-09 9.84747782e-11] [-5.39490905e-09 4.36138866e-09 -9.84747782e-11] [-5.39490905e-09 -4.36138866e-09 -9.84747782e-11] [ 5.39490905e-09 -4.36138866e-09 9.84747782e-11] [-5.39490905e-09 -4.36138866e-09 -9.84747782e-11] [ 5.39490905e-09 -4.36138866e-09 9.84747782e-11] [ 8.43503910e-10 1.55606418e-09 -1.84734271e-09] [-8.43503910e-10 1.55606418e-09 1.84734271e-09] [ 8.43503910e-10 1.55606418e-09 -1.84734271e-09] [-8.43503910e-10 1.55606418e-09 1.84734271e-09] [-8.43503910e-10 -1.55606418e-09 1.84734271e-09] [ 8.43503910e-10 -1.55606418e-09 -1.84734271e-09] [-8.43503910e-10 -1.55606418e-09 1.84734271e-09] [ 8.43503910e-10 -1.55606418e-09 -1.84734271e-09] [ 1.13921099e-09 -2.24378340e-09 -1.59690341e-09] [-1.13921099e-09 -2.24378340e-09 1.59690341e-09] [ 1.13921099e-09 -2.24378340e-09 -1.59690341e-09] [-1.13921099e-09 -2.24378340e-09 1.59690341e-09] [-1.13921099e-09 2.24378340e-09 1.59690341e-09] [ 1.13921099e-09 2.24378340e-09 -1.59690341e-09] [-1.13921099e-09 2.24378340e-09 1.59690341e-09] [ 1.13921099e-09 2.24378340e-09 -1.59690341e-09] [ 2.08963817e-09 2.61218839e-09 8.96298402e-10] [-2.08963817e-09 2.61218839e-09 -8.96298402e-10] [ 2.08963817e-09 2.61218839e-09 8.96298402e-10] [-2.08963817e-09 2.61218839e-09 -8.96298402e-10] [-2.08963817e-09 -2.61218839e-09 -8.96298402e-10] [ 2.08963817e-09 -2.61218839e-09 8.96298402e-10] [-2.08963817e-09 -2.61218839e-09 -8.96298402e-10] [ 2.08963817e-09 -2.61218839e-09 8.96298402e-10] [-1.14270000e-09 4.18952052e-09 1.70408724e-09] [ 1.14270000e-09 4.18952052e-09 -1.70408724e-09] [-1.14270000e-09 4.18952052e-09 1.70408724e-09] [ 1.14270000e-09 4.18952052e-09 -1.70408724e-09] [ 1.14270000e-09 -4.18952052e-09 -1.70408724e-09] [-1.14270000e-09 -4.18952052e-09 1.70408724e-09] [ 1.14270000e-09 -4.18952052e-09 -1.70408724e-09] [-1.14270000e-09 -4.18952052e-09 1.70408724e-09] [-5.71986770e-09 9.78676299e-10 2.44278350e-09] [ 5.71986770e-09 9.78676299e-10 -2.44278350e-09] [-5.71986770e-09 9.78676299e-10 2.44278350e-09] [ 5.71986770e-09 9.78676299e-10 -2.44278350e-09] [ 5.71986770e-09 -9.78676299e-10 -2.44278350e-09] [-5.71986770e-09 -9.78676299e-10 2.44278350e-09] [ 5.71986770e-09 -9.78676299e-10 -2.44278350e-09] [-5.71986770e-09 -9.78676299e-10 2.44278350e-09] [ 2.87906703e-10 1.92886866e-09 2.44039256e-09] [-2.87906703e-10 1.92886866e-09 -2.44039256e-09] [ 2.87906703e-10 1.92886866e-09 2.44039256e-09] [-2.87906703e-10 1.92886866e-09 -2.44039256e-09] [-2.87906703e-10 -1.92886866e-09 -2.44039256e-09] [ 2.87906703e-10 -1.92886866e-09 2.44039256e-09] [-2.87906703e-10 -1.92886866e-09 -2.44039256e-09] [ 2.87906703e-10 -1.92886866e-09 2.44039256e-09]] stress = [ 1.70072561e-11 2.60038849e-11 3.42701719e-12 2.03413178e-32 -1.11291034e-11 -1.41254119e-32] energy per atom = -2.8535867298358144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0