element(s): ['Al', 'O'] AFLOW prototype label: A2B3_hR10_167_c_e Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8085156', '2.7290184', '0.64785085', '0.94382702'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O'] representative atom coordinates = [[0. 0. 0.64785085] [0.30617298 0. 0.25 ]] spacegroup = 167 cell = [[4.8085, 0, 0], [-2.40425, 4.1642831540975, 0], [0, 0, 13.1225]] ========================================= Step Time Energy fmax BFGS: 0 19:08:34 -963.085325 1.702486 BFGS: 1 19:08:34 -963.691073 0.667251 BFGS: 2 19:08:35 -963.797841 0.495713 BFGS: 3 19:08:35 -963.811603 0.488130 BFGS: 4 19:08:36 -963.870338 0.404178 BFGS: 5 19:08:36 -963.901357 0.302146 BFGS: 6 19:08:37 -963.918382 0.218514 BFGS: 7 19:08:38 -963.939691 0.160927 BFGS: 8 19:08:39 -963.960056 0.138353 BFGS: 9 19:08:40 -963.966706 0.056170 BFGS: 10 19:08:41 -963.967967 0.033484 BFGS: 11 19:08:41 -963.968070 0.039967 BFGS: 12 19:08:42 -963.968105 0.041818 BFGS: 13 19:08:43 -963.968268 0.042888 BFGS: 14 19:08:44 -963.968677 0.037310 BFGS: 15 19:08:45 -963.969004 0.023186 BFGS: 16 19:08:45 -963.969426 0.011062 BFGS: 17 19:08:46 -963.969533 0.001902 BFGS: 18 19:08:47 -963.969567 0.000196 BFGS: 19 19:08:48 -963.969592 0.000019 BFGS: 20 19:08:49 -963.969570 0.000022 BFGS: 21 19:08:50 -963.969533 0.000012 BFGS: 22 19:08:51 -963.969572 0.000005 BFGS: 23 19:08:51 -963.969565 0.000002 BFGS: 24 19:08:52 -963.969548 0.000004 BFGS: 25 19:08:53 -963.969591 0.000007 BFGS: 26 19:08:54 -963.969598 0.000024 BFGS: 27 19:08:56 -963.969549 0.000044 BFGS: 28 19:08:56 -963.969562 0.000004 BFGS: 29 19:08:57 -963.969580 0.000002 BFGS: 30 19:08:58 -963.969540 0.000002 BFGS: 31 19:08:59 -963.969547 0.000003 BFGS: 32 19:09:00 -963.969570 0.000002 BFGS: 33 19:09:01 -963.969575 0.000002 BFGS: 34 19:09:02 -963.969584 0.000023 BFGS: 35 19:09:03 -963.969573 0.000001 BFGS: 36 19:09:04 -963.969552 0.000001 BFGS: 37 19:09:05 -963.969605 0.000023 BFGS: 38 19:09:06 -963.969561 0.000002 BFGS: 39 19:09:07 -963.969562 0.000001 BFGS: 40 19:09:08 -963.969582 0.000001 BFGS: 41 19:09:09 -963.969581 0.000001 BFGS: 42 19:09:10 -963.969571 0.000001 BFGS: 43 19:09:11 -963.969569 0.000001 BFGS: 44 19:09:11 -963.969570 0.000001 BFGS: 45 19:09:11 -963.969572 0.000001 BFGS: 46 19:09:12 -963.969572 0.000001 BFGS: 47 19:09:13 -963.969573 0.000001 BFGS: 48 19:09:13 -963.969573 0.000001 BFGS: 49 19:09:14 -963.969573 0.000001 BFGS: 50 19:09:15 -963.969580 0.000000 BFGS: 51 19:09:15 -963.969575 0.000001 BFGS: 52 19:09:16 -963.969580 0.000000 BFGS: 53 19:09:16 -963.969580 0.000000 BFGS: 54 19:09:17 -963.969575 0.000001 BFGS: 55 19:09:18 -963.969581 0.000000 BFGS: 56 19:09:19 -963.969581 0.000000 BFGS: 57 19:09:19 -963.969581 0.000000 BFGS: 58 19:09:20 -963.969581 0.000000 BFGS: 59 19:09:21 -963.969581 0.000000 BFGS: 60 19:09:21 -963.969581 0.000000 BFGS: 61 19:09:22 -963.969581 0.000000 BFGS: 62 19:09:23 -963.969582 0.000000 BFGS: 63 19:09:24 -963.969606 0.000023 BFGS: 64 19:09:25 -963.969567 0.000002 BFGS: 65 19:09:25 -963.969560 0.000002 BFGS: 66 19:09:26 -963.969552 0.000003 BFGS: 67 19:09:26 -963.969555 0.000002 BFGS: 68 19:09:27 -963.969552 0.000002 BFGS: 69 19:09:28 -963.969572 0.000005 BFGS: 70 19:09:28 -963.969533 0.000003 BFGS: 71 19:09:29 -963.969554 0.000001 BFGS: 72 19:09:29 -963.969564 0.000023 BFGS: 73 19:09:29 -963.969554 0.000001 BFGS: 74 19:09:30 -963.969554 0.000001 BFGS: 75 19:09:31 -963.969554 0.000001 BFGS: 76 19:09:31 -963.969554 0.000001 BFGS: 77 19:09:32 -963.969554 0.000001 BFGS: 78 19:09:32 -963.969554 0.000001 BFGS: 79 19:09:33 -963.969554 0.000001 BFGS: 80 19:09:34 -963.969554 0.000001 BFGS: 81 19:09:35 -963.969554 0.000001 BFGS: 82 19:09:36 -963.969554 0.000001 BFGS: 83 19:09:36 -963.969551 0.000001 BFGS: 84 19:09:37 -963.969540 0.000002 BFGS: 85 19:09:38 -963.969550 0.000002 BFGS: 86 19:09:39 -963.969553 0.000001 BFGS: 87 19:09:40 -963.969553 0.000001 BFGS: 88 19:09:41 -963.969553 0.000001 BFGS: 89 19:09:41 -963.969553 0.000001 BFGS: 90 19:09:42 -963.969553 0.000001 BFGS: 91 19:09:42 -963.969553 0.000001 BFGS: 92 19:09:43 -963.969553 0.000001 BFGS: 93 19:09:44 -963.969553 0.000001 BFGS: 94 19:09:44 -963.969553 0.000001 BFGS: 95 19:09:44 -963.969553 0.000001 BFGS: 96 19:09:44 -963.969553 0.000001 BFGS: 97 19:09:44 -963.969553 0.000001 BFGS: 98 19:09:44 -963.969553 0.000001 BFGS: 99 19:09:45 -963.969553 0.000001 BFGS: 100 19:09:45 -963.969553 0.000001 BFGS: 101 19:09:46 -963.969553 0.000001 BFGS: 102 19:09:47 -963.969553 0.000001 BFGS: 103 19:09:47 -963.969553 0.000001 BFGS: 104 19:09:47 -963.969553 0.000001 BFGS: 105 19:09:48 -963.969553 0.000001 BFGS: 106 19:09:49 -963.969553 0.000001 BFGS: 107 19:09:49 -963.969554 0.000001 BFGS: 108 19:09:50 -963.969577 0.000023 BFGS: 109 19:09:51 -963.969540 0.000002 BFGS: 110 19:09:51 -963.969547 0.000002 BFGS: 111 19:09:52 -963.969552 0.000001 BFGS: 112 19:09:53 -963.969552 0.000001 BFGS: 113 19:09:53 -963.969552 0.000001 BFGS: 114 19:09:54 -963.969552 0.000001 BFGS: 115 19:09:54 -963.969552 0.000001 BFGS: 116 19:09:55 -963.969552 0.000001 BFGS: 117 19:09:55 -963.969552 0.000001 BFGS: 118 19:09:56 -963.969552 0.000001 BFGS: 119 19:09:56 -963.969552 0.000001 BFGS: 120 19:09:57 -963.969576 0.000023 BFGS: 121 19:09:57 -963.969545 0.000002 BFGS: 122 19:09:58 -963.969551 0.000001 BFGS: 123 19:09:59 -963.969575 0.000022 BFGS: 124 19:09:59 -963.969547 0.000001 BFGS: 125 19:10:00 -963.969546 0.000002 BFGS: 126 19:10:00 -963.969551 0.000001 BFGS: 127 19:10:01 -963.969551 0.000001 BFGS: 128 19:10:01 -963.969551 0.000001 BFGS: 129 19:10:02 -963.969551 0.000001 BFGS: 130 19:10:03 -963.969551 0.000001 BFGS: 131 19:10:03 -963.969551 0.000001 BFGS: 132 19:10:04 -963.969575 0.000022 BFGS: 133 19:10:04 -963.969546 0.000002 BFGS: 134 19:10:05 -963.969541 0.000002 BFGS: 135 19:10:05 -963.969573 0.000022 BFGS: 136 19:10:06 -963.969530 0.000003 BFGS: 137 19:10:07 -963.969542 0.000002 BFGS: 138 19:10:08 -963.969542 0.000002 BFGS: 139 19:10:08 -963.969542 0.000002 BFGS: 140 19:10:09 -963.969566 0.000022 BFGS: 141 19:10:09 -963.969523 0.000003 BFGS: 142 19:10:09 -963.969540 0.000002 BFGS: 143 19:10:10 -963.969543 0.000002 BFGS: 144 19:10:10 -963.969567 0.000022 BFGS: 145 19:10:11 -963.969527 0.000003 BFGS: 146 19:10:11 -963.969520 0.000003 BFGS: 147 19:10:11 -963.969544 0.000002 BFGS: 148 19:10:12 -963.969529 0.000003 BFGS: 149 19:10:12 -963.969532 0.000002 BFGS: 150 19:10:12 -963.969544 0.000002 BFGS: 151 19:10:13 -963.969543 0.000002 BFGS: 152 19:10:14 -963.969530 0.000003 BFGS: 153 19:10:14 -963.969541 0.000002 BFGS: 154 19:10:15 -963.969541 0.000002 BFGS: 155 19:10:16 -963.969541 0.000002 BFGS: 156 19:10:16 -963.969541 0.000002 BFGS: 157 19:10:17 -963.969541 0.000002 BFGS: 158 19:10:17 -963.969542 0.000002 BFGS: 159 19:10:18 -963.969542 0.000002 BFGS: 160 19:10:18 -963.969542 0.000002 BFGS: 161 19:10:18 -963.969542 0.000002 BFGS: 162 19:10:19 -963.969543 0.000002 BFGS: 163 19:10:19 -963.969543 0.000002 BFGS: 164 19:10:20 -963.969543 0.000002 BFGS: 165 19:10:20 -963.969543 0.000002 BFGS: 166 19:10:20 -963.969549 0.000001 BFGS: 167 19:10:21 -963.969544 0.000002 BFGS: 168 19:10:21 -963.969549 0.000001 BFGS: 169 19:10:22 -963.969568 0.000022 BFGS: 170 19:10:22 -963.969533 0.000002 BFGS: 171 19:10:22 -963.969544 0.000002 BFGS: 172 19:10:23 -963.969540 0.000002 BFGS: 173 19:10:23 -963.969541 0.000002 BFGS: 174 19:10:24 -963.969542 0.000002 BFGS: 175 19:10:25 -963.969542 0.000002 BFGS: 176 19:10:25 -963.969542 0.000002 BFGS: 177 19:10:26 -963.969543 0.000002 BFGS: 178 19:10:26 -963.969543 0.000002 BFGS: 179 19:10:27 -963.969549 0.000001 BFGS: 180 19:10:27 -963.969544 0.000002 BFGS: 181 19:10:28 -963.969549 0.000001 BFGS: 182 19:10:28 -963.969544 0.000002 BFGS: 183 19:10:29 -963.969549 0.000001 BFGS: 184 19:10:29 -963.969544 0.000002 BFGS: 185 19:10:30 -963.969549 0.000001 BFGS: 186 19:10:30 -963.969550 0.000001 BFGS: 187 19:10:31 -963.969550 0.000001 BFGS: 188 19:10:31 -963.969550 0.000001 BFGS: 189 19:10:32 -963.969550 0.000001 BFGS: 190 19:10:33 -963.969551 0.000001 BFGS: 191 19:10:34 -963.969575 0.000022 BFGS: 192 19:10:34 -963.969539 0.000002 BFGS: 193 19:10:35 -963.969543 0.000002 BFGS: 194 19:10:36 -963.969541 0.000002 BFGS: 195 19:10:36 -963.969542 0.000002 BFGS: 196 19:10:37 -963.969543 0.000002 BFGS: 197 19:10:38 -963.969549 0.000001 BFGS: 198 19:10:38 -963.969568 0.000022 BFGS: 199 19:10:39 -963.969529 0.000003 BFGS: 200 19:10:39 -963.969565 0.000022 BFGS: 201 19:10:40 -963.969523 0.000003 BFGS: 202 19:10:40 -963.969530 0.000003 BFGS: 203 19:10:41 -963.969543 0.000002 BFGS: 204 19:10:42 -963.969543 0.000002 BFGS: 205 19:10:42 -963.969530 0.000003 BFGS: 206 19:10:43 -963.969541 0.000002 BFGS: 207 19:10:44 -963.969556 0.000021 BFGS: 208 19:10:44 -963.969519 0.000003 BFGS: 209 19:10:45 -963.969530 0.000003 BFGS: 210 19:10:45 -963.969534 0.000002 BFGS: 211 19:10:45 -963.969530 0.000003 BFGS: 212 19:10:46 -963.969534 0.000002 BFGS: 213 19:10:46 -963.969530 0.000003 BFGS: 214 19:10:47 -963.969532 0.000002 BFGS: 215 19:10:47 -963.969540 0.000002 BFGS: 216 19:10:48 -963.969540 0.000002 BFGS: 217 19:10:48 -963.969564 0.000022 BFGS: 218 19:10:49 -963.969523 0.000003 BFGS: 219 19:10:49 -963.969530 0.000003 BFGS: 220 19:10:50 -963.969534 0.000002 BFGS: 221 19:10:50 -963.969554 0.000021 BFGS: 222 19:10:51 -963.969546 0.000021 BFGS: 223 19:10:51 -963.969518 0.000003 BFGS: 224 19:10:52 -963.969519 0.000003 BFGS: 225 19:10:52 -963.969520 0.000003 BFGS: 226 19:10:53 -963.969520 0.000003 BFGS: 227 19:10:53 -963.969520 0.000003 BFGS: 228 19:10:54 -963.969524 0.000003 BFGS: 229 19:10:54 -963.969520 0.000003 BFGS: 230 19:10:55 -963.969520 0.000003 BFGS: 231 19:10:55 -963.969520 0.000003 BFGS: 232 19:10:56 -963.969521 0.000003 BFGS: 233 19:10:56 -963.969524 0.000003 BFGS: 234 19:10:57 -963.969530 0.000003 BFGS: 235 19:10:57 -963.969524 0.000003 BFGS: 236 19:10:58 -963.969530 0.000003 BFGS: 237 19:10:58 -963.969534 0.000002 BFGS: 238 19:10:58 -963.969530 0.000003 BFGS: 239 19:10:59 -963.969533 0.000002 BFGS: 240 19:10:59 -963.969530 0.000003 BFGS: 241 19:10:59 -963.969533 0.000002 BFGS: 242 19:10:59 -963.969539 0.000002 BFGS: 243 19:11:00 -963.969542 0.000002 BFGS: 244 19:11:00 -963.969539 0.000002 BFGS: 245 19:11:01 -963.969542 0.000002 BFGS: 246 19:11:01 -963.969539 0.000002 BFGS: 247 19:11:01 -963.969540 0.000002 BFGS: 248 19:11:02 -963.969564 0.000022 BFGS: 249 19:11:02 -963.969524 0.000003 BFGS: 250 19:11:03 -963.969554 0.000021 BFGS: 251 19:11:03 -963.969523 0.000003 BFGS: 252 19:11:04 -963.969544 0.000021 BFGS: 253 19:11:04 -963.969524 0.000003 BFGS: 254 19:11:05 -963.969520 0.000003 BFGS: 255 19:11:06 -963.969520 0.000003 BFGS: 256 19:11:06 -963.969544 0.000020 BFGS: 257 19:11:07 -963.969522 0.000003 BFGS: 258 19:11:08 -963.969519 0.000003 BFGS: 259 19:11:09 -963.969520 0.000003 BFGS: 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9940 20:19:07 -963.969545 0.000002 BFGS: 9941 20:19:07 -963.969549 0.000001 BFGS: 9942 20:19:07 -963.969544 0.000002 BFGS: 9943 20:19:08 -963.969549 0.000001 BFGS: 9944 20:19:08 -963.969544 0.000002 BFGS: 9945 20:19:08 -963.969549 0.000001 BFGS: 9946 20:19:09 -963.969544 0.000002 BFGS: 9947 20:19:09 -963.969573 0.000022 BFGS: 9948 20:19:09 -963.969543 0.000002 BFGS: 9949 20:19:09 -963.969543 0.000002 BFGS: 9950 20:19:10 -963.969543 0.000002 BFGS: 9951 20:19:10 -963.969543 0.000002 BFGS: 9952 20:19:10 -963.969549 0.000001 BFGS: 9953 20:19:11 -963.969543 0.000002 BFGS: 9954 20:19:11 -963.969549 0.000001 BFGS: 9955 20:19:11 -963.969543 0.000002 BFGS: 9956 20:19:12 -963.969549 0.000001 BFGS: 9957 20:19:12 -963.969544 0.000002 BFGS: 9958 20:19:13 -963.969549 0.000001 BFGS: 9959 20:19:13 -963.969544 0.000002 BFGS: 9960 20:19:13 -963.969549 0.000001 BFGS: 9961 20:19:14 -963.969540 0.000002 BFGS: 9962 20:19:14 -963.969549 0.000001 BFGS: 9963 20:19:15 -963.969551 0.000001 BFGS: 9964 20:19:15 -963.969550 0.000001 BFGS: 9965 20:19:15 -963.969550 0.000001 BFGS: 9966 20:19:16 -963.969551 0.000001 BFGS: 9967 20:19:16 -963.969546 0.000002 BFGS: 9968 20:19:17 -963.969551 0.000001 BFGS: 9969 20:19:17 -963.969551 0.000001 BFGS: 9970 20:19:18 -963.969551 0.000001 BFGS: 9971 20:19:19 -963.969550 0.000001 BFGS: 9972 20:19:19 -963.969547 0.000002 BFGS: 9973 20:19:19 -963.969550 0.000001 BFGS: 9974 20:19:20 -963.969551 0.000001 BFGS: 9975 20:19:20 -963.969551 0.000001 BFGS: 9976 20:19:20 -963.969551 0.000001 BFGS: 9977 20:19:20 -963.969551 0.000001 BFGS: 9978 20:19:20 -963.969547 0.000002 BFGS: 9979 20:19:20 -963.969574 0.000022 BFGS: 9980 20:19:21 -963.969551 0.000001 BFGS: 9981 20:19:21 -963.969551 0.000001 BFGS: 9982 20:19:21 -963.969551 0.000001 BFGS: 9983 20:19:21 -963.969551 0.000001 BFGS: 9984 20:19:22 -963.969551 0.000001 BFGS: 9985 20:19:22 -963.969551 0.000001 BFGS: 9986 20:19:22 -963.969550 0.000001 BFGS: 9987 20:19:23 -963.969547 0.000002 BFGS: 9988 20:19:23 -963.969550 0.000001 BFGS: 9989 20:19:24 -963.969551 0.000001 BFGS: 9990 20:19:24 -963.969551 0.000001 BFGS: 9991 20:19:25 -963.969551 0.000001 BFGS: 9992 20:19:25 -963.969571 0.000022 BFGS: 9993 20:19:25 -963.969550 0.000001 BFGS: 9994 20:19:26 -963.969551 0.000001 BFGS: 9995 20:19:26 -963.969551 0.000001 BFGS: 9996 20:19:26 -963.969551 0.000001 BFGS: 9997 20:19:27 -963.969551 0.000001 BFGS: 9998 20:19:27 -963.969545 0.000002 BFGS: 9999 20:19:27 -963.969573 0.000022 BFGS: 10000 20:19:28 -963.969549 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1163472686583544e-06 eV/Angstrom Maximum stress component: 1.4935936179128886e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.71897841e-32 3.38085754e-31 6.44341238e-01] [1.42070712e-31 3.57236834e-31 8.55658762e-01] [6.66666667e-01 3.33333333e-01 9.77674572e-01] [6.66666667e-01 3.33333333e-01 1.88992095e-01] [3.33333333e-01 6.66666667e-01 3.11007905e-01] [3.33333333e-01 6.66666667e-01 5.22325428e-01] [0.00000000e+00 1.06642414e-16 3.55658762e-01] [0.00000000e+00 8.05707498e-32 1.44341238e-01] [6.66666667e-01 3.33333333e-01 6.88992095e-01] [6.66666667e-01 3.33333333e-01 4.77674572e-01] [3.33333333e-01 6.66666667e-01 2.23254283e-02] [3.33333333e-01 6.66666667e-01 8.11007905e-01] [3.01503811e-01 8.17104800e-32 2.50000000e-01] [1.00000000e+00 3.01503811e-01 2.50000000e-01] [6.98496189e-01 6.98496189e-01 2.50000000e-01] [9.68170477e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.34837144e-01 5.83333333e-01] [3.65162856e-01 3.18295227e-02 5.83333333e-01] [6.34837144e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.68170477e-01 9.16666667e-01] [3.18295227e-02 3.65162856e-01 9.16666667e-01] [6.98496189e-01 2.68054672e-31 7.50000000e-01] [1.00000000e+00 6.98496189e-01 7.50000000e-01] [3.01503811e-01 3.01503811e-01 7.50000000e-01] [3.65162856e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 3.18295227e-02 8.33333333e-02] [9.68170477e-01 6.34837144e-01 8.33333333e-02] [3.18295227e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.65162856e-01 4.16666667e-01] [6.34837144e-01 9.68170477e-01 4.16666667e-01]] cellpar = Cell([[4.773084294826983, 5.742195136501387e-18, 3.4068372438948555e-32], [-2.3865421474134916, 4.133612253724702, 6.416670180396449e-32], [9.315730392370129e-32, -1.424993475881684e-30, 12.991362277713076]]) forces = [[ 5.64522621e-39 4.86292468e-23 1.11634727e-06] [ 6.31712447e-23 -1.21573117e-23 -1.11634727e-06] [ 7.01902718e-24 4.86292468e-23 1.11634727e-06] [ 4.21141631e-23 -2.43146234e-23 -1.11634727e-06] [-4.21141631e-23 2.43146234e-23 1.11634727e-06] [ 3.86046495e-23 -1.82359676e-23 -1.11634727e-06] [-2.10570816e-23 -2.43146234e-23 -1.11634727e-06] [-2.80761087e-23 -1.22483412e-37 1.11634727e-06] [ 4.21141631e-23 -2.43146234e-23 -1.11634727e-06] [-3.50951359e-23 1.21573117e-23 1.11634727e-06] [ 4.21141631e-23 -2.43146234e-23 -1.11634727e-06] [-2.45665951e-23 -6.07865585e-24 1.11634727e-06] [ 1.31925283e-07 1.23160226e-23 -1.43282707e-23] [-6.59626415e-08 1.14250646e-07 9.55218045e-24] [-6.59626415e-08 -1.14250646e-07 5.97011278e-24] [ 1.31925283e-07 3.66306460e-23 4.77609023e-24] [-6.59626415e-08 1.14250646e-07 9.55218045e-24] [-6.59626415e-08 -1.14250646e-07 1.79103383e-24] [ 1.31925283e-07 3.66306460e-23 -1.19402256e-23] [-6.59626415e-08 1.14250646e-07 9.55218045e-24] [-6.59626415e-08 -1.14250646e-07 6.56712406e-24] [-1.31925283e-07 -1.23160226e-23 -4.77609023e-24] [ 6.59626415e-08 -1.14250646e-07 -1.77353044e-39] [ 6.59626415e-08 1.14250646e-07 -1.13432143e-23] [-1.31925283e-07 -3.66306460e-23 -9.55218045e-24] [ 6.59626415e-08 -1.14250646e-07 -1.77353044e-39] [ 6.59626415e-08 1.14250646e-07 -5.97011278e-24] [-1.31925283e-07 -8.52598929e-23 -2.38804511e-24] [ 6.59626415e-08 -1.14250646e-07 -1.77353044e-39] [ 6.59626415e-08 1.14250646e-07 -1.79103383e-24]] stress = [-1.12445598e-07 -1.12445598e-07 -1.49359362e-07 -4.10756694e-26 1.18575244e-25 2.88083014e-24] energy per atom = -32.13231831662835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0