element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:03:38 -1225.930150 3.4541 BFGS: 1 16:03:38 -1231.872609 1.5280 BFGS: 2 16:03:38 -1233.209353 0.7886 BFGS: 3 16:03:38 -1233.574162 0.7633 BFGS: 4 16:03:39 -1233.862746 0.4780 BFGS: 5 16:03:39 -1234.345478 0.3187 BFGS: 6 16:03:39 -1234.400327 0.2006 BFGS: 7 16:03:39 -1234.415398 0.2173 BFGS: 8 16:03:39 -1234.422513 0.2257 BFGS: 9 16:03:40 -1234.446958 0.2532 BFGS: 10 16:03:40 -1234.472031 0.2802 BFGS: 11 16:03:41 -1234.488620 0.2937 BFGS: 12 16:03:42 -1234.496393 0.2926 BFGS: 13 16:03:43 -1234.502379 0.2871 BFGS: 14 16:03:44 -1234.510325 0.2801 BFGS: 15 16:03:44 -1234.521307 0.2750 BFGS: 16 16:03:45 -1234.531950 0.2750 BFGS: 17 16:03:46 -1234.542907 0.2776 BFGS: 18 16:03:47 -1234.554126 0.2809 BFGS: 19 16:03:48 -1234.565581 0.2842 BFGS: 20 16:03:49 -1234.577269 0.2873 BFGS: 21 16:03:50 -1234.589188 0.2902 BFGS: 22 16:03:50 -1234.601324 0.2928 BFGS: 23 16:03:51 -1234.613662 0.2951 BFGS: 24 16:03:51 -1234.626183 0.2972 BFGS: 25 16:03:52 -1234.638871 0.2992 BFGS: 26 16:03:52 -1234.651709 0.3010 BFGS: 27 16:03:53 -1234.664682 0.3026 BFGS: 28 16:03:54 -1234.677777 0.3040 BFGS: 29 16:03:54 -1234.690981 0.3054 BFGS: 30 16:03:55 -1234.704283 0.3066 BFGS: 31 16:03:55 -1234.717672 0.3077 BFGS: 32 16:03:56 -1234.731141 0.3087 BFGS: 33 16:03:57 -1234.744680 0.3096 BFGS: 34 16:03:58 -1234.758282 0.3105 BFGS: 35 16:03:59 -1234.771939 0.3112 BFGS: 36 16:03:59 -1234.785646 0.3118 BFGS: 37 16:04:00 -1234.799396 0.3124 BFGS: 38 16:04:01 -1234.813184 0.3129 BFGS: 39 16:04:02 -1234.827004 0.3133 BFGS: 40 16:04:02 -1234.840852 0.3137 BFGS: 41 16:04:03 -1234.854723 0.3140 BFGS: 42 16:04:04 -1234.868612 0.3142 BFGS: 43 16:04:05 -1234.882515 0.3144 BFGS: 44 16:04:05 -1234.896428 0.3145 BFGS: 45 16:04:06 -1234.910348 0.3145 BFGS: 46 16:04:06 -1234.924272 0.3145 BFGS: 47 16:04:07 -1234.938194 0.3145 BFGS: 48 16:04:08 -1234.952113 0.3144 BFGS: 49 16:04:09 -1234.966025 0.3142 BFGS: 50 16:04:10 -1234.979927 0.3140 BFGS: 51 16:04:10 -1234.993816 0.3138 BFGS: 52 16:04:11 -1235.007689 0.3135 BFGS: 53 16:04:12 -1235.021543 0.3132 BFGS: 54 16:04:13 -1235.035377 0.3128 BFGS: 55 16:04:13 -1235.049186 0.3124 BFGS: 56 16:04:14 -1235.062970 0.3119 BFGS: 57 16:04:15 -1235.076725 0.3115 BFGS: 58 16:04:15 -1235.090449 0.3109 BFGS: 59 16:04:16 -1235.104139 0.3104 BFGS: 60 16:04:16 -1235.117795 0.3098 BFGS: 61 16:04:16 -1235.131412 0.3092 BFGS: 62 16:04:17 -1235.144990 0.3085 BFGS: 63 16:04:17 -1235.158527 0.3078 BFGS: 64 16:04:17 -1235.172020 0.3071 BFGS: 65 16:04:18 -1235.185467 0.3063 BFGS: 66 16:04:18 -1235.198867 0.3055 BFGS: 67 16:04:19 -1235.212218 0.3047 BFGS: 68 16:04:19 -1235.225518 0.3039 BFGS: 69 16:04:20 -1235.238766 0.3030 BFGS: 70 16:04:20 -1235.251960 0.3021 BFGS: 71 16:04:21 -1235.265098 0.3012 BFGS: 72 16:04:21 -1235.278178 0.3003 BFGS: 73 16:04:21 -1235.291200 0.2993 BFGS: 74 16:04:22 -1235.304162 0.2983 BFGS: 75 16:04:23 -1235.317061 0.2973 BFGS: 76 16:04:23 -1235.329898 0.2963 BFGS: 77 16:04:24 -1235.342671 0.2952 BFGS: 78 16:04:25 -1235.355377 0.2941 BFGS: 79 16:04:25 -1235.368017 0.2930 BFGS: 80 16:04:26 -1235.380588 0.2919 BFGS: 81 16:04:26 -1235.393089 0.2907 BFGS: 82 16:04:27 -1235.405520 0.2896 BFGS: 83 16:04:28 -1235.417880 0.2884 BFGS: 84 16:04:28 -1235.430166 0.2872 BFGS: 85 16:04:29 -1235.442378 0.2859 BFGS: 86 16:04:29 -1235.454515 0.2847 BFGS: 87 16:04:30 -1235.466575 0.2834 BFGS: 88 16:04:30 -1235.478559 0.2821 BFGS: 89 16:04:31 -1235.490464 0.2808 BFGS: 90 16:04:31 -1235.502290 0.2795 BFGS: 91 16:04:31 -1235.514035 0.2782 BFGS: 92 16:04:32 -1235.525700 0.2768 BFGS: 93 16:04:32 -1235.537282 0.2754 BFGS: 94 16:04:33 -1235.548782 0.2740 BFGS: 95 16:04:34 -1235.560197 0.2726 BFGS: 96 16:04:34 -1235.571528 0.2712 BFGS: 97 16:04:35 -1235.582773 0.2698 BFGS: 98 16:04:35 -1235.593932 0.2683 BFGS: 99 16:04:36 -1235.605004 0.2668 BFGS: 100 16:04:37 -1235.615988 0.2653 BFGS: 101 16:04:38 -1235.626883 0.2638 BFGS: 102 16:04:38 -1235.637688 0.2623 BFGS: 103 16:04:39 -1235.648404 0.2608 BFGS: 104 16:04:40 -1235.659028 0.2592 BFGS: 105 16:04:40 -1235.669560 0.2577 BFGS: 106 16:04:41 -1235.680000 0.2561 BFGS: 107 16:04:41 -1235.690347 0.2545 BFGS: 108 16:04:42 -1235.700600 0.2529 BFGS: 109 16:04:42 -1235.710758 0.2512 BFGS: 110 16:04:43 -1235.720821 0.2496 BFGS: 111 16:04:44 -1235.730788 0.2479 BFGS: 112 16:04:44 -1235.740659 0.2463 BFGS: 113 16:04:45 -1235.750433 0.2446 BFGS: 114 16:04:45 -1235.760109 0.2429 BFGS: 115 16:04:46 -1235.769687 0.2412 BFGS: 116 16:04:46 -1235.779166 0.2394 BFGS: 117 16:04:47 -1235.788545 0.2377 BFGS: 118 16:04:47 -1235.797824 0.2359 BFGS: 119 16:04:48 -1235.807003 0.2342 BFGS: 120 16:04:49 -1235.816080 0.2324 BFGS: 121 16:04:49 -1235.825056 0.2306 BFGS: 122 16:04:50 -1235.833929 0.2288 BFGS: 123 16:04:51 -1235.842700 0.2270 BFGS: 124 16:04:51 -1235.851367 0.2251 BFGS: 125 16:04:52 -1235.859931 0.2233 BFGS: 126 16:04:52 -1235.868390 0.2214 BFGS: 127 16:04:52 -1235.876745 0.2196 BFGS: 128 16:04:53 -1235.884995 0.2177 BFGS: 129 16:04:53 -1235.893138 0.2158 BFGS: 130 16:04:53 -1235.901176 0.2139 BFGS: 131 16:04:54 -1235.909107 0.2119 BFGS: 132 16:04:54 -1235.916932 0.2100 BFGS: 133 16:04:54 -1235.924649 0.2081 BFGS: 134 16:04:55 -1235.932258 0.2061 BFGS: 135 16:04:55 -1235.939759 0.2041 BFGS: 136 16:04:55 -1235.947152 0.2021 BFGS: 137 16:04:56 -1235.954436 0.2002 BFGS: 138 16:04:56 -1235.961611 0.1981 BFGS: 139 16:04:57 -1235.968676 0.1961 BFGS: 140 16:04:57 -1235.975632 0.1941 BFGS: 141 16:04:58 -1235.982478 0.1921 BFGS: 142 16:04:59 -1235.989213 0.1900 BFGS: 143 16:04:59 -1235.995837 0.1879 BFGS: 144 16:05:00 -1236.002351 0.1859 BFGS: 145 16:05:00 -1236.008753 0.1838 BFGS: 146 16:05:01 -1236.015045 0.1817 BFGS: 147 16:05:01 -1236.021224 0.1796 BFGS: 148 16:05:02 -1236.027292 0.1775 BFGS: 149 16:05:03 -1236.033248 0.1753 BFGS: 150 16:05:03 -1236.039093 0.1732 BFGS: 151 16:05:04 -1236.044825 0.1710 BFGS: 152 16:05:04 -1236.050444 0.1689 BFGS: 153 16:05:05 -1236.055952 0.1667 BFGS: 154 16:05:06 -1236.061347 0.1645 BFGS: 155 16:05:06 -1236.066630 0.1623 BFGS: 156 16:05:07 -1236.071801 0.1601 BFGS: 157 16:05:08 -1236.076859 0.1579 BFGS: 158 16:05:08 -1236.081805 0.1557 BFGS: 159 16:05:09 -1236.086639 0.1534 BFGS: 160 16:05:09 -1236.091361 0.1512 BFGS: 161 16:05:10 -1236.095972 0.1489 BFGS: 162 16:05:10 -1236.100470 0.1467 BFGS: 163 16:05:11 -1236.104858 0.1444 BFGS: 164 16:05:11 -1236.109134 0.1421 BFGS: 165 16:05:12 -1236.113299 0.1398 BFGS: 166 16:05:12 -1236.117355 0.1375 BFGS: 167 16:05:12 -1236.121300 0.1352 BFGS: 168 16:05:13 -1236.125136 0.1329 BFGS: 169 16:05:14 -1236.128864 0.1306 BFGS: 170 16:05:14 -1236.132483 0.1282 BFGS: 171 16:05:15 -1236.135995 0.1259 BFGS: 172 16:05:15 -1236.139399 0.1235 BFGS: 173 16:05:16 -1236.142699 0.1211 BFGS: 174 16:05:16 -1236.145893 0.1188 BFGS: 175 16:05:17 -1236.148983 0.1181 BFGS: 176 16:05:17 -1236.151971 0.1192 BFGS: 177 16:05:18 -1236.154857 0.1203 BFGS: 178 16:05:18 -1236.157643 0.1214 BFGS: 179 16:05:18 -1236.160330 0.1224 BFGS: 180 16:05:19 -1236.162921 0.1235 BFGS: 181 16:05:19 -1236.165416 0.1245 BFGS: 182 16:05:20 -1236.167818 0.1255 BFGS: 183 16:05:20 -1236.170129 0.1265 BFGS: 184 16:05:21 -1236.172352 0.1275 BFGS: 185 16:05:21 -1236.174489 0.1285 BFGS: 186 16:05:22 -1236.176543 0.1294 BFGS: 187 16:05:22 -1236.178518 0.1303 BFGS: 188 16:05:23 -1236.180416 0.1312 BFGS: 189 16:05:23 -1236.182242 0.1321 BFGS: 190 16:05:24 -1236.184001 0.1330 BFGS: 191 16:05:24 -1236.185696 0.1338 BFGS: 192 16:05:24 -1236.187333 0.1346 BFGS: 193 16:05:25 -1236.188919 0.1354 BFGS: 194 16:05:25 -1236.190459 0.1361 BFGS: 195 16:05:26 -1236.191960 0.1368 BFGS: 196 16:05:26 -1236.193431 0.1375 BFGS: 197 16:05:26 -1236.194878 0.1381 BFGS: 198 16:05:27 -1236.196312 0.1387 BFGS: 199 16:05:27 -1236.197741 0.1392 BFGS: 200 16:05:27 -1236.199177 0.1397 BFGS: 201 16:05:28 -1236.200628 0.1401 BFGS: 202 16:05:28 -1236.202108 0.1405 BFGS: 203 16:05:28 -1236.203626 0.1408 BFGS: 204 16:05:28 -1236.205194 0.1410 BFGS: 205 16:05:29 -1236.206825 0.1411 BFGS: 206 16:05:29 -1236.208530 0.1412 BFGS: 207 16:05:29 -1236.210320 0.1411 BFGS: 208 16:05:30 -1236.212205 0.1410 BFGS: 209 16:05:30 -1236.214198 0.1408 BFGS: 210 16:05:31 -1236.216308 0.1405 BFGS: 211 16:05:31 -1236.218545 0.1401 BFGS: 212 16:05:32 -1236.220919 0.1395 BFGS: 213 16:05:32 -1236.223438 0.1389 BFGS: 214 16:05:33 -1236.226112 0.1381 BFGS: 215 16:05:33 -1236.228948 0.1372 BFGS: 216 16:05:34 -1236.231955 0.1362 BFGS: 217 16:05:34 -1236.235141 0.1350 BFGS: 218 16:05:34 -1236.238512 0.1337 BFGS: 219 16:05:35 -1236.242077 0.1322 BFGS: 220 16:05:35 -1236.245843 0.1306 BFGS: 221 16:05:36 -1236.249817 0.1288 BFGS: 222 16:05:36 -1236.254007 0.1268 BFGS: 223 16:05:37 -1236.258418 0.1247 BFGS: 224 16:05:37 -1236.263060 0.1223 BFGS: 225 16:05:37 -1236.267940 0.1198 BFGS: 226 16:05:38 -1236.273064 0.1170 BFGS: 227 16:05:39 -1236.278441 0.1140 BFGS: 228 16:05:39 -1236.284080 0.1107 BFGS: 229 16:05:40 -1236.289988 0.1071 BFGS: 230 16:05:41 -1236.296176 0.1032 BFGS: 231 16:05:41 -1236.302652 0.0990 BFGS: 232 16:05:41 -1236.309428 0.0943 BFGS: 233 16:05:42 -1236.316516 0.0892 BFGS: 234 16:05:42 -1236.323929 0.0836 BFGS: 235 16:05:42 -1236.331679 0.0772 BFGS: 236 16:05:43 -1236.338867 0.0709 BFGS: 237 16:05:43 -1236.345525 0.0646 BFGS: 238 16:05:44 -1236.351679 0.0584 BFGS: 239 16:05:44 -1236.357353 0.0521 BFGS: 240 16:05:45 -1236.362564 0.0478 BFGS: 241 16:05:45 -1236.367329 0.0458 BFGS: 242 16:05:46 -1236.371660 0.0435 BFGS: 243 16:05:46 -1236.375569 0.0408 BFGS: 244 16:05:47 -1236.379061 0.0377 BFGS: 245 16:05:47 -1236.382143 0.0341 BFGS: 246 16:05:48 -1236.384815 0.0300 BFGS: 247 16:05:48 -1236.387078 0.0251 BFGS: 248 16:05:48 -1236.388515 0.0217 BFGS: 249 16:05:49 -1236.389471 0.0186 BFGS: 250 16:05:49 -1236.390187 0.0156 BFGS: 251 16:05:50 -1236.390769 0.0127 BFGS: 252 16:05:50 -1236.391260 0.0099 BFGS: 253 16:05:51 -1236.391673 0.0072 BFGS: 254 16:05:51 -1236.392005 0.0053 BFGS: 255 16:05:52 -1236.392241 0.0036 BFGS: 256 16:05:52 -1236.392340 0.0013 BFGS: 257 16:05:53 -1236.392354 0.0008 BFGS: 258 16:05:53 -1236.392362 0.0010 BFGS: 259 16:05:54 -1236.392363 0.0011 BFGS: 260 16:05:54 -1236.392367 0.0010 BFGS: 261 16:05:55 -1236.392369 0.0006 BFGS: 262 16:05:55 -1236.392370 0.0002 BFGS: 263 16:05:55 -1236.392370 0.0001 BFGS: 264 16:05:56 -1236.392370 0.0001 BFGS: 265 16:05:56 -1236.392370 0.0001 BFGS: 266 16:05:57 -1236.392370 0.0000 BFGS: 267 16:05:57 -1236.392370 0.0000 BFGS: 268 16:05:57 -1236.392370 0.0000 BFGS: 269 16:05:58 -1236.392370 0.0000 BFGS: 270 16:05:58 -1236.392370 0.0000 BFGS: 271 16:05:59 -1236.392370 0.0000 BFGS: 272 16:05:59 -1236.392370 0.0000 BFGS: 273 16:06:00 -1236.392370 0.0000 BFGS: 274 16:06:00 -1236.392370 0.0000 BFGS: 275 16:06:01 -1236.392370 0.0000 BFGS: 276 16:06:01 -1236.392370 0.0000 BFGS: 277 16:06:01 -1236.392370 0.0000 Minimization converged after 277 steps. Maximum force component: 6.540923099448055e-09 eV/Angstrom Maximum stress component: 1.8364547176378007e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.10552721 0.89447279 0.14316877] [0.10552721 0.21105442 0.14316877] [0.78894558 0.89447279 0.14316877] [0.89447279 0.10552721 0.85683123] [0.21105442 0.10552721 0.85683123] [0.89447279 0.78894558 0.85683123] [0.77219388 0.22780612 0.4765021 ] [0.77219388 0.54438775 0.4765021 ] [0.45561225 0.22780612 0.4765021 ] [0.56113946 0.43886054 0.19016457] [0.87772108 0.43886054 0.19016457] [0.56113946 0.12227892 0.19016457] [0.43886054 0.56113946 0.80983543] [0.43886054 0.87772108 0.80983543] [0.12227892 0.56113946 0.80983543] [0.22780612 0.77219388 0.5234979 ] [0.54438775 0.77219388 0.5234979 ] [0.22780612 0.45561225 0.5234979 ] [0.14110806 0.85889194 0.09257889] [0.14110806 0.28221612 0.09257889] [0.71778388 0.85889194 0.09257889] [0.85889194 0.14110806 0.90742111] [0.28221612 0.14110806 0.90742111] [0.85889194 0.71778388 0.90742111] [0.80777472 0.19222528 0.42591222] [0.80777472 0.61554945 0.42591222] [0.38445055 0.19222528 0.42591222] [0.52555861 0.47444139 0.24075445] [0.94888278 0.47444139 0.24075445] [0.52555861 0.05111722 0.24075445] [0.47444139 0.52555861 0.75924555] [0.47444139 0.94888278 0.75924555] [0.05111722 0.52555861 0.75924555] [0.19222528 0.80777472 0.57408778] [0.61554945 0.80777472 0.57408778] [0.19222528 0.38445055 0.57408778] [0.69107412 0.11590447 0.15519901] [0.88409553 0.57516965 0.15519901] [0.42483035 0.30892588 0.15519901] [0.11590447 0.69107412 0.84480099] [0.57516965 0.88409553 0.84480099] [0.30892588 0.42483035 0.84480099] [0.35774079 0.44923781 0.48853234] [0.55076219 0.90850298 0.48853234] [0.09149702 0.64225921 0.48853234] [0.78257114 0.02440745 0.17813432] [0.24183631 0.21742886 0.17813432] [0.97559255 0.75816369 0.17813432] [0.02440745 0.78257114 0.82186568] [0.21742886 0.24183631 0.82186568] [0.75816369 0.97559255 0.82186568] [0.44923781 0.35774079 0.51146766] [0.90850298 0.55076219 0.51146766] [0.64225921 0.09149702 0.51146766] [0.30892588 0.88409553 0.84480099] [0.11590447 0.42483035 0.84480099] [0.57516965 0.69107412 0.84480099] [0.88409553 0.30892588 0.15519901] [0.42483035 0.11590447 0.15519901] [0.69107412 0.57516965 0.15519901] [0.97559255 0.21742886 0.17813432] [0.78257114 0.75816369 0.17813432] [0.24183631 0.02440745 0.17813432] [0.55076219 0.64225921 0.48853234] [0.09149702 0.44923781 0.48853234] [0.35774079 0.90850298 0.48853234] [0.64225921 0.55076219 0.51146766] [0.44923781 0.09149702 0.51146766] [0.90850298 0.35774079 0.51146766] [0.21742886 0.97559255 0.82186568] [0.75816369 0.78257114 0.82186568] [0.02440745 0.24183631 0.82186568] [0.61118851 0.06214344 0.10147972] [0.93785656 0.54904507 0.10147972] [0.45095493 0.38881149 0.10147972] [0.06214344 0.61118851 0.89852028] [0.54904507 0.93785656 0.89852028] [0.38881149 0.45095493 0.89852028] [0.27785517 0.39547677 0.43481306] [0.60452323 0.8823784 0.43481306] [0.1176216 0.72214483 0.43481306] [0.72881011 0.94452184 0.23185361] [0.21571173 0.27118989 0.23185361] [0.05547816 0.78428827 0.23185361] [0.94452184 0.72881011 0.76814639] [0.27118989 0.21571173 0.76814639] [0.78428827 0.05547816 0.76814639] [0.39547677 0.27785517 0.56518694] [0.8823784 0.60452323 0.56518694] [0.72214483 0.1176216 0.56518694] [0.38881149 0.93785656 0.89852028] [0.06214344 0.45095493 0.89852028] [0.54904507 0.61118851 0.89852028] [0.93785656 0.38881149 0.10147972] [0.45095493 0.06214344 0.10147972] [0.61118851 0.54904507 0.10147972] [0.05547816 0.27118989 0.23185361] [0.72881011 0.78428827 0.23185361] [0.21571173 0.94452184 0.23185361] [0.60452323 0.72214483 0.43481306] [0.1176216 0.39547677 0.43481306] [0.27785517 0.8823784 0.43481306] [0.72214483 0.60452323 0.56518694] [0.39547677 0.1176216 0.56518694] [0.8823784 0.27785517 0.56518694] [0.27118989 0.05547816 0.76814639] [0.78428827 0.72881011 0.76814639] [0.94452184 0.21571173 0.76814639] [0.62910736 0.68268119 0.07098197] [0.31731881 0.94642617 0.07098197] [0.05357383 0.37089264 0.07098197] [0.68268119 0.62910736 0.92901803] [0.94642617 0.31731881 0.92901803] [0.37089264 0.05357383 0.92901803] [0.29577402 0.01601452 0.40431531] [0.98398548 0.2797595 0.40431531] [0.7202405 0.70422598 0.40431531] [0.34934786 0.96244069 0.26235136] [0.61309283 0.65065214 0.26235136] [0.03755931 0.38690717 0.26235136] [0.96244069 0.34934786 0.73764864] [0.65065214 0.61309283 0.73764864] [0.38690717 0.03755931 0.73764864] [0.01601452 0.29577402 0.59568469] [0.2797595 0.98398548 0.59568469] [0.70422598 0.7202405 0.59568469] [0.37089264 0.31731881 0.92901803] [0.68268119 0.05357383 0.92901803] [0.94642617 0.62910736 0.92901803] [0.31731881 0.37089264 0.07098197] [0.05357383 0.68268119 0.07098197] [0.62910736 0.94642617 0.07098197] [0.03755931 0.65065214 0.26235136] [0.34934786 0.38690717 0.26235136] [0.61309283 0.96244069 0.26235136] [0.98398548 0.70422598 0.40431531] [0.7202405 0.01601452 0.40431531] [0.29577402 0.2797595 0.40431531] [0.70422598 0.98398548 0.59568469] [0.01601452 0.7202405 0.59568469] [0.2797595 0.29577402 0.59568469] [0.65065214 0.03755931 0.73764864] [0.38690717 0.34934786 0.73764864] [0.96244069 0.61309283 0.73764864] [0.48715695 0.82369993 0.036818 ] [0.17630007 0.66345702 0.036818 ] [0.33654298 0.51284305 0.036818 ] [0.82369993 0.48715695 0.963182 ] [0.66345702 0.17630007 0.963182 ] [0.51284305 0.33654298 0.963182 ] [0.15382361 0.15703326 0.37015133] [0.84296674 0.99679035 0.37015133] [0.00320965 0.84617639 0.37015133] [0.4903666 0.82049028 0.29651533] [0.33012368 0.5096334 0.29651533] [0.17950972 0.66987632 0.29651533] [0.82049028 0.4903666 0.70348467] [0.5096334 0.33012368 0.70348467] [0.66987632 0.17950972 0.70348467] [0.15703326 0.15382361 0.62984867] [0.99679035 0.84296674 0.62984867] [0.84617639 0.00320965 0.62984867] [0.51284305 0.17630007 0.963182 ] [0.82369993 0.33654298 0.963182 ] [0.66345702 0.48715695 0.963182 ] [0.17630007 0.51284305 0.036818 ] [0.33654298 0.82369993 0.036818 ] [0.48715695 0.66345702 0.036818 ] [0.17950972 0.5096334 0.29651533] [0.4903666 0.66987632 0.29651533] [0.33012368 0.82049028 0.29651533] [0.84296674 0.84617639 0.37015133] [0.00320965 0.15703326 0.37015133] [0.15382361 0.99679035 0.37015133] [0.84617639 0.84296674 0.62984867] [0.15703326 0.00320965 0.62984867] [0.99679035 0.15382361 0.62984867] [0.5096334 0.17950972 0.70348467] [0.66987632 0.4903666 0.70348467] [0.82049028 0.33012368 0.70348467]] cellpar = Cell([[9.132790947474698, 1.0207551645821642e-17, 1.7617915890872015e-36], [-4.566395473737349, 7.90922896796561, 3.519320066040809e-36], [5.103701579567464e-36, 1.462328500841443e-35, 24.708320390289884]]) forces = [[-3.30425912e-11 1.90771489e-11 -4.87853533e-09] [ 1.22733275e-26 -3.81542978e-11 -4.87853533e-09] [ 3.30425912e-11 1.90771489e-11 -4.87853533e-09] [ 3.30425912e-11 -1.90771489e-11 4.87853533e-09] [-3.30425912e-11 -1.90771489e-11 4.87853533e-09] [ 1.12599536e-26 3.81542978e-11 4.87853533e-09] [-3.30425912e-11 1.90771489e-11 -4.87853533e-09] [-1.49486585e-26 -3.81542978e-11 -4.87853533e-09] [ 3.30425912e-11 1.90771489e-11 -4.87853533e-09] [ 3.30425912e-11 -1.90771489e-11 4.87853533e-09] [-3.30425912e-11 -1.90771489e-11 4.87853533e-09] [-2.12227409e-27 3.81542978e-11 4.87853533e-09] [-3.30425912e-11 1.90771489e-11 -4.87853533e-09] [-6.51369556e-28 -3.81542978e-11 -4.87853533e-09] [ 3.30425912e-11 1.90771489e-11 -4.87853533e-09] [ 3.30425912e-11 -1.90771489e-11 4.87853533e-09] [-3.30425912e-11 -1.90771489e-11 4.87853533e-09] [-2.57980471e-27 3.81542978e-11 4.87853533e-09] [ 2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [ 6.55301392e-25 2.53935017e-09 -6.54092310e-09] [-2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [-2.19914175e-09 1.26967508e-09 6.54092310e-09] [ 2.19914175e-09 1.26967508e-09 6.54092310e-09] [ 7.02597365e-25 -2.53935017e-09 6.54092310e-09] [ 2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [-4.95802212e-25 2.53935017e-09 -6.54092310e-09] [-2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [-2.19914175e-09 1.26967508e-09 6.54092310e-09] [ 2.19914175e-09 1.26967508e-09 6.54092310e-09] [-4.19224280e-25 -2.53935017e-09 6.54092310e-09] [ 2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [ 6.41978926e-26 2.53935017e-09 -6.54092310e-09] [-2.19914175e-09 -1.26967508e-09 -6.54092310e-09] [-2.19914175e-09 1.26967508e-09 6.54092310e-09] [ 2.19914175e-09 1.26967508e-09 6.54092310e-09] [-2.70993046e-25 -2.53935017e-09 6.54092310e-09] [ 6.06143335e-10 3.28216120e-09 -1.29428817e-10] [-3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [ 2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [ 2.53936331e-09 2.16601613e-09 1.29428817e-10] [ 6.06143335e-10 -3.28216120e-09 1.29428817e-10] [-3.14550664e-09 1.11614507e-09 1.29428817e-10] [ 6.06143335e-10 3.28216120e-09 -1.29428817e-10] [-3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [ 2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [ 2.53936331e-09 2.16601613e-09 1.29428817e-10] [ 6.06143335e-10 -3.28216120e-09 1.29428817e-10] [-3.14550664e-09 1.11614507e-09 1.29428817e-10] [ 6.06143335e-10 3.28216120e-09 -1.29428817e-10] [-3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [ 2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [ 2.53936331e-09 2.16601613e-09 1.29428817e-10] [ 6.06143335e-10 -3.28216120e-09 1.29428817e-10] [-3.14550664e-09 1.11614507e-09 1.29428817e-10] [-6.06143335e-10 -3.28216120e-09 1.29428817e-10] [ 3.14550664e-09 1.11614507e-09 1.29428817e-10] [-2.53936331e-09 2.16601613e-09 1.29428817e-10] [-2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [-6.06143335e-10 3.28216120e-09 -1.29428817e-10] [ 3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [-6.06143335e-10 -3.28216120e-09 1.29428817e-10] [ 3.14550664e-09 1.11614507e-09 1.29428817e-10] [-2.53936331e-09 2.16601613e-09 1.29428817e-10] [-2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [-6.06143335e-10 3.28216120e-09 -1.29428817e-10] [ 3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [-6.06143335e-10 -3.28216120e-09 1.29428817e-10] [ 3.14550664e-09 1.11614507e-09 1.29428817e-10] [-2.53936331e-09 2.16601613e-09 1.29428817e-10] [-2.53936331e-09 -2.16601613e-09 -1.29428817e-10] [-6.06143335e-10 3.28216120e-09 -1.29428817e-10] [ 3.14550664e-09 -1.11614507e-09 -1.29428817e-10] [-3.55134329e-09 1.07950432e-09 -1.34718128e-09] [ 8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [ 2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-3.55134329e-09 -1.07950432e-09 1.34718128e-09] [ 8.40793484e-10 3.61530567e-09 1.34718128e-09] [-3.55134329e-09 1.07950432e-09 -1.34718128e-09] [ 8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [ 2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-3.55134329e-09 -1.07950432e-09 1.34718128e-09] [ 8.40793484e-10 3.61530567e-09 1.34718128e-09] [-3.55134329e-09 1.07950432e-09 -1.34718128e-09] [ 8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [ 2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-3.55134329e-09 -1.07950432e-09 1.34718128e-09] [ 8.40793484e-10 3.61530567e-09 1.34718128e-09] [ 3.55134329e-09 -1.07950432e-09 1.34718128e-09] [-8.40793484e-10 3.61530567e-09 1.34718128e-09] [-2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 3.55134329e-09 1.07950432e-09 -1.34718128e-09] [-8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [ 3.55134329e-09 -1.07950432e-09 1.34718128e-09] [-8.40793484e-10 3.61530567e-09 1.34718128e-09] [-2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 3.55134329e-09 1.07950432e-09 -1.34718128e-09] [-8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [ 3.55134329e-09 -1.07950432e-09 1.34718128e-09] [-8.40793484e-10 3.61530567e-09 1.34718128e-09] [-2.71054981e-09 -2.53580135e-09 1.34718128e-09] [-2.71054981e-09 2.53580135e-09 -1.34718128e-09] [ 3.55134329e-09 1.07950432e-09 -1.34718128e-09] [-8.40793484e-10 -3.61530567e-09 -1.34718128e-09] [-1.45233147e-09 8.77011159e-10 -1.58638020e-09] [-3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [ 1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.45233147e-09 -8.77011159e-10 1.58638020e-09] [-3.33482107e-11 1.69626152e-09 1.58638020e-09] [-1.45233147e-09 8.77011159e-10 -1.58638020e-09] [-3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [ 1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.45233147e-09 -8.77011159e-10 1.58638020e-09] [-3.33482107e-11 1.69626152e-09 1.58638020e-09] [-1.45233147e-09 8.77011159e-10 -1.58638020e-09] [-3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [ 1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.45233147e-09 -8.77011159e-10 1.58638020e-09] [-3.33482107e-11 1.69626152e-09 1.58638020e-09] [ 1.45233147e-09 -8.77011159e-10 1.58638020e-09] [ 3.33482107e-11 1.69626152e-09 1.58638020e-09] [-1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.45233147e-09 8.77011159e-10 -1.58638020e-09] [ 3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [ 1.45233147e-09 -8.77011159e-10 1.58638020e-09] [ 3.33482107e-11 1.69626152e-09 1.58638020e-09] [-1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.45233147e-09 8.77011159e-10 -1.58638020e-09] [ 3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [ 1.45233147e-09 -8.77011159e-10 1.58638020e-09] [ 3.33482107e-11 1.69626152e-09 1.58638020e-09] [-1.48567968e-09 -8.19250364e-10 1.58638020e-09] [-1.48567968e-09 8.19250364e-10 -1.58638020e-09] [ 1.45233147e-09 8.77011159e-10 -1.58638020e-09] [ 3.33482107e-11 -1.69626152e-09 -1.58638020e-09] [-3.57403459e-09 -3.99528933e-09 2.21214973e-10] [ 5.24703935e-09 -1.09756008e-09 2.21214973e-10] [-1.67300476e-09 5.09284942e-09 2.21214973e-10] [-1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [-3.57403459e-09 3.99528933e-09 -2.21214973e-10] [ 5.24703935e-09 1.09756008e-09 -2.21214973e-10] [-3.57403459e-09 -3.99528933e-09 2.21214973e-10] [ 5.24703935e-09 -1.09756008e-09 2.21214973e-10] [-1.67300476e-09 5.09284942e-09 2.21214973e-10] [-1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [-3.57403459e-09 3.99528933e-09 -2.21214973e-10] [ 5.24703935e-09 1.09756008e-09 -2.21214973e-10] [-3.57403459e-09 -3.99528933e-09 2.21214973e-10] [ 5.24703935e-09 -1.09756008e-09 2.21214973e-10] [-1.67300476e-09 5.09284942e-09 2.21214973e-10] [-1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [-3.57403459e-09 3.99528933e-09 -2.21214973e-10] [ 5.24703935e-09 1.09756008e-09 -2.21214973e-10] [ 3.57403459e-09 3.99528933e-09 -2.21214973e-10] [-5.24703935e-09 1.09756008e-09 -2.21214973e-10] [ 1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [ 1.67300476e-09 5.09284942e-09 2.21214973e-10] [ 3.57403459e-09 -3.99528933e-09 2.21214973e-10] [-5.24703935e-09 -1.09756008e-09 2.21214973e-10] [ 3.57403459e-09 3.99528933e-09 -2.21214973e-10] [-5.24703935e-09 1.09756008e-09 -2.21214973e-10] [ 1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [ 1.67300476e-09 5.09284942e-09 2.21214973e-10] [ 3.57403459e-09 -3.99528933e-09 2.21214973e-10] [-5.24703935e-09 -1.09756008e-09 2.21214973e-10] [ 3.57403459e-09 3.99528933e-09 -2.21214973e-10] [-5.24703935e-09 1.09756008e-09 -2.21214973e-10] [ 1.67300476e-09 -5.09284942e-09 -2.21214973e-10] [ 1.67300476e-09 5.09284942e-09 2.21214973e-10] [ 3.57403459e-09 -3.99528933e-09 2.21214973e-10] [-5.24703935e-09 -1.09756008e-09 2.21214973e-10]] stress = [ 7.02389076e-11 7.02389076e-11 -1.83645472e-10 5.65433213e-45 1.95864424e-45 -2.09892177e-26] energy per atom = -6.868846501989812 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0