element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_mP28_10_acehmno_2m2n2o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5614', '0.70451094', '0.70434742', '90.1726', '0.37389854', '0.75109717', '0.7590439', '0.98767972', '0.23806418', '0.4894185', '0.1183548', '0.74726632', '0.75416724', '0.98815327', '0.24707914', '0.48395959', '0.25124914', '0.7481416', '0.24665059', '0.0074964933', '0.76677982', '0.25555674', '0.48960413', '0.74751138', '0.24974757'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0.5 ] [0.5 0.5 0. ] [0.62610146 0. 0.87500429] [0.8816452 0.5 0.13437888] [0.74875086 0.7481416 0.50210027] [0.2409561 0. 0.25327638] [0.76193582 0. 0.27251732] [0.24583276 0.5 0.25767949] [0.75292086 0.5 0.26896127] [0.99250351 0.76677982 0.73694677] [0.51039587 0.74751138 0.2606483 ]] spacegroup = 10 cell = [[10.4868, 0, 0], [0, 6.0316, 0], [-3.4823805789774, 0, 4.9230414931383]] ========================================= Step Time Energy fmax BFGS: 0 10:33:50 -130.881904 1.115380 BFGS: 1 10:33:50 -131.071797 0.960248 BFGS: 2 10:33:50 -131.476126 0.518112 BFGS: 3 10:33:50 -131.614946 0.186931 BFGS: 4 10:33:51 -131.620967 0.165524 BFGS: 5 10:33:51 -131.644999 0.119493 BFGS: 6 10:33:51 -131.654365 0.083776 BFGS: 7 10:33:52 -131.657909 0.070651 BFGS: 8 10:33:52 -131.658640 0.067181 BFGS: 9 10:33:53 -131.659765 0.061897 BFGS: 10 10:33:54 -131.661198 0.057060 BFGS: 11 10:33:55 -131.662464 0.053156 BFGS: 12 10:33:56 -131.663254 0.050916 BFGS: 13 10:33:57 -131.663941 0.048567 BFGS: 14 10:33:58 -131.664895 0.043697 BFGS: 15 10:33:58 -131.666050 0.051993 BFGS: 16 10:33:59 -131.666932 0.053518 BFGS: 17 10:33:59 -131.667399 0.041561 BFGS: 18 10:33:59 -131.667730 0.027923 BFGS: 19 10:33:59 -131.668129 0.026676 BFGS: 20 10:34:00 -131.668510 0.018644 BFGS: 21 10:34:00 -131.668711 0.013870 BFGS: 22 10:34:00 -131.668783 0.014262 BFGS: 23 10:34:01 -131.668836 0.011738 BFGS: 24 10:34:01 -131.668911 0.009583 BFGS: 25 10:34:02 -131.668979 0.007798 BFGS: 26 10:34:02 -131.669011 0.007226 BFGS: 27 10:34:03 -131.669021 0.007467 BFGS: 28 10:34:03 -131.669028 0.007587 BFGS: 29 10:34:04 -131.669038 0.007701 BFGS: 30 10:34:04 -131.669051 0.007737 BFGS: 31 10:34:04 -131.669061 0.007667 BFGS: 32 10:34:05 -131.669069 0.007536 BFGS: 33 10:34:05 -131.669080 0.007339 BFGS: 34 10:34:06 -131.669099 0.007030 BFGS: 35 10:34:06 -131.669124 0.006652 BFGS: 36 10:34:06 -131.669145 0.006515 BFGS: 37 10:34:07 -131.669159 0.007965 BFGS: 38 10:34:07 -131.669173 0.008085 BFGS: 39 10:34:07 -131.669192 0.007045 BFGS: 40 10:34:07 -131.669216 0.005835 BFGS: 41 10:34:08 -131.669236 0.005660 BFGS: 42 10:34:08 -131.669249 0.005957 BFGS: 43 10:34:08 -131.669262 0.006282 BFGS: 44 10:34:08 -131.669286 0.006761 BFGS: 45 10:34:08 -131.669321 0.008793 BFGS: 46 10:34:09 -131.669356 0.008075 BFGS: 47 10:34:09 -131.669374 0.005389 BFGS: 48 10:34:09 -131.669379 0.006117 BFGS: 49 10:34:10 -131.669383 0.005632 BFGS: 50 10:34:10 -131.669390 0.003892 BFGS: 51 10:34:10 -131.669395 0.002606 BFGS: 52 10:34:10 -131.669399 0.002837 BFGS: 53 10:34:11 -131.669400 0.002635 BFGS: 54 10:34:11 -131.669402 0.002102 BFGS: 55 10:34:11 -131.669404 0.001887 BFGS: 56 10:34:11 -131.669405 0.001825 BFGS: 57 10:34:12 -131.669406 0.001233 BFGS: 58 10:34:12 -131.669406 0.001236 BFGS: 59 10:34:12 -131.669407 0.001408 BFGS: 60 10:34:12 -131.669408 0.001539 BFGS: 61 10:34:12 -131.669409 0.001401 BFGS: 62 10:34:12 -131.669409 0.001139 BFGS: 63 10:34:12 -131.669410 0.001121 BFGS: 64 10:34:12 -131.669410 0.001044 BFGS: 65 10:34:12 -131.669411 0.000904 BFGS: 66 10:34:12 -131.669411 0.000916 BFGS: 67 10:34:12 -131.669412 0.000518 BFGS: 68 10:34:12 -131.669412 0.000348 BFGS: 69 10:34:12 -131.669412 0.000263 BFGS: 70 10:34:12 -131.669412 0.000258 BFGS: 71 10:34:12 -131.669412 0.000255 BFGS: 72 10:34:12 -131.669412 0.000254 BFGS: 73 10:34:12 -131.669412 0.000253 BFGS: 74 10:34:12 -131.669412 0.000252 BFGS: 75 10:34:12 -131.669412 0.000249 BFGS: 76 10:34:12 -131.669412 0.000243 BFGS: 77 10:34:12 -131.669412 0.000261 BFGS: 78 10:34:12 -131.669412 0.000286 BFGS: 79 10:34:12 -131.669412 0.000285 BFGS: 80 10:34:12 -131.669412 0.000344 BFGS: 81 10:34:12 -131.669412 0.000505 BFGS: 82 10:34:12 -131.669412 0.000514 BFGS: 83 10:34:12 -131.669412 0.000282 BFGS: 84 10:34:12 -131.669412 0.000126 BFGS: 85 10:34:12 -131.669412 0.000102 BFGS: 86 10:34:12 -131.669412 0.000085 BFGS: 87 10:34:12 -131.669412 0.000060 BFGS: 88 10:34:12 -131.669412 0.000049 BFGS: 89 10:34:12 -131.669412 0.000030 BFGS: 90 10:34:12 -131.669412 0.000021 BFGS: 91 10:34:12 -131.669412 0.000018 BFGS: 92 10:34:12 -131.669412 0.000011 BFGS: 93 10:34:13 -131.669412 0.000012 BFGS: 94 10:34:13 -131.669412 0.000010 BFGS: 95 10:34:14 -131.669412 0.000007 BFGS: 96 10:34:14 -131.669412 0.000005 BFGS: 97 10:34:15 -131.669412 0.000002 BFGS: 98 10:34:15 -131.669412 0.000001 BFGS: 99 10:34:15 -131.669412 0.000001 BFGS: 100 10:34:16 -131.669412 0.000001 BFGS: 101 10:34:16 -131.669412 0.000001 BFGS: 102 10:34:16 -131.669412 0.000001 BFGS: 103 10:34:17 -131.669412 0.000001 BFGS: 104 10:34:17 -131.669412 0.000001 BFGS: 105 10:34:17 -131.669412 0.000001 BFGS: 106 10:34:18 -131.669412 0.000001 BFGS: 107 10:34:18 -131.669412 0.000001 BFGS: 108 10:34:18 -131.669412 0.000001 BFGS: 109 10:34:18 -131.669412 0.000001 BFGS: 110 10:34:18 -131.669412 0.000001 BFGS: 111 10:34:19 -131.669412 0.000001 BFGS: 112 10:34:19 -131.669412 0.000001 BFGS: 113 10:34:19 -131.669412 0.000001 BFGS: 114 10:34:19 -131.669412 0.000001 BFGS: 115 10:34:19 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-131.669412 0.000000 BFGS: 2232 10:35:43 -131.669412 0.000000 BFGS: 2233 10:35:43 -131.669412 0.000000 BFGS: 2234 10:35:43 -131.669412 0.000000 BFGS: 2235 10:35:43 -131.669412 0.000000 BFGS: 2236 10:35:43 -131.669412 0.000000 BFGS: 2237 10:35:43 -131.669412 0.000000 BFGS: 2238 10:35:43 -131.669412 0.000000 BFGS: 2239 10:35:43 -131.669412 0.000000 BFGS: 2240 10:35:43 -131.669412 0.000000 BFGS: 2241 10:35:43 -131.669412 0.000000 BFGS: 2242 10:35:43 -131.669412 0.000000 BFGS: 2243 10:35:43 -131.669412 0.000000 BFGS: 2244 10:35:43 -131.669412 0.000000 BFGS: 2245 10:35:43 -131.669412 0.000000 BFGS: 2246 10:35:43 -131.669412 0.000000 BFGS: 2247 10:35:43 -131.669412 0.000000 BFGS: 2248 10:35:43 -131.669412 0.000000 BFGS: 2249 10:35:43 -131.669412 0.000000 BFGS: 2250 10:35:43 -131.669412 0.000000 BFGS: 2251 10:35:43 -131.669412 0.000000 BFGS: 2252 10:35:43 -131.669412 0.000000 BFGS: 2253 10:35:43 -131.669412 0.000000 BFGS: 2254 10:35:43 -131.669412 0.000000 BFGS: 2255 10:35:43 -131.669412 0.000000 BFGS: 2256 10:35:43 -131.669412 0.000000 BFGS: 2257 10:35:43 -131.669412 0.000000 BFGS: 2258 10:35:43 -131.669412 0.000000 BFGS: 2259 10:35:43 -131.669412 0.000000 BFGS: 2260 10:35:43 -131.669412 0.000000 BFGS: 2261 10:35:43 -131.669412 0.000000 BFGS: 2262 10:35:43 -131.669412 0.000000 BFGS: 2263 10:35:43 -131.669412 0.000000 BFGS: 2264 10:35:43 -131.669412 0.000000 BFGS: 2265 10:35:43 -131.669412 0.000000 BFGS: 2266 10:35:43 -131.669412 0.000000 BFGS: 2267 10:35:43 -131.669412 0.000000 BFGS: 2268 10:35:43 -131.669412 0.000000 BFGS: 2269 10:35:43 -131.669412 0.000000 BFGS: 2270 10:35:43 -131.669412 0.000000 BFGS: 2271 10:35:43 -131.669412 0.000000 BFGS: 2272 10:35:43 -131.669412 0.000000 BFGS: 2273 10:35:43 -131.669412 0.000000 BFGS: 2274 10:35:43 -131.669412 0.000000 BFGS: 2275 10:35:43 -131.669412 0.000000 BFGS: 2276 10:35:43 -131.669412 0.000000 BFGS: 2277 10:35:43 -131.669412 0.000000 BFGS: 2278 10:35:43 -131.669412 0.000000 BFGS: 2279 10:35:43 -131.669412 0.000000 BFGS: 2280 10:35:43 -131.669412 0.000000 BFGS: 2281 10:35:43 -131.669412 0.000000 BFGS: 2282 10:35:43 -131.669412 0.000000 BFGS: 2283 10:35:43 -131.669412 0.000000 BFGS: 2284 10:35:43 -131.669412 0.000000 BFGS: 2285 10:35:43 -131.669412 0.000000 BFGS: 2286 10:35:43 -131.669412 0.000000 BFGS: 2287 10:35:43 -131.669412 0.000000 BFGS: 2288 10:35:43 -131.669412 0.000000 BFGS: 2289 10:35:43 -131.669412 0.000000 BFGS: 2290 10:35:43 -131.669412 0.000000 BFGS: 2291 10:35:43 -131.669412 0.000000 BFGS: 2292 10:35:43 -131.669412 0.000000 BFGS: 2293 10:35:43 -131.669412 0.000000 BFGS: 2294 10:35:43 -131.669412 0.000000 BFGS: 2295 10:35:43 -131.669412 0.000000 BFGS: 2296 10:35:43 -131.669412 0.000000 BFGS: 2297 10:35:43 -131.669412 0.000000 BFGS: 2298 10:35:43 -131.669412 0.000000 BFGS: 2299 10:35:43 -131.669412 0.000000 BFGS: 2300 10:35:43 -131.669412 0.000000 BFGS: 2301 10:35:43 -131.669412 0.000000 BFGS: 2302 10:35:43 -131.669412 0.000000 BFGS: 2303 10:35:43 -131.669412 0.000000 BFGS: 2304 10:35:43 -131.669412 0.000000 BFGS: 2305 10:35:43 -131.669412 0.000000 BFGS: 2306 10:35:43 -131.669412 0.000000 BFGS: 2307 10:35:43 -131.669412 0.000000 BFGS: 2308 10:35:43 -131.669412 0.000000 BFGS: 2309 10:35:43 -131.669412 0.000000 BFGS: 2310 10:35:43 -131.669412 0.000000 BFGS: 2311 10:35:43 -131.669412 0.000000 BFGS: 2312 10:35:43 -131.669412 0.000000 BFGS: 2313 10:35:43 -131.669412 0.000000 BFGS: 2314 10:35:43 -131.669412 0.000000 BFGS: 2315 10:35:43 -131.669412 0.000000 BFGS: 2316 10:35:43 -131.669412 0.000000 BFGS: 2317 10:35:43 -131.669412 0.000000 BFGS: 2318 10:35:43 -131.669412 0.000000 BFGS: 2319 10:35:43 -131.669412 0.000000 BFGS: 2320 10:35:43 -131.669412 0.000000 BFGS: 2321 10:35:43 -131.669412 0.000000 BFGS: 2322 10:35:43 -131.669412 0.000000 BFGS: 2323 10:35:43 -131.669412 0.000000 BFGS: 2324 10:35:43 -131.669412 0.000000 BFGS: 2325 10:35:43 -131.669412 0.000000 BFGS: 2326 10:35:43 -131.669412 0.000000 BFGS: 2327 10:35:43 -131.669412 0.000000 BFGS: 2328 10:35:43 -131.669412 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2353 10:35:43 -131.669412 0.000000 BFGS: 2354 10:35:43 -131.669412 0.000000 BFGS: 2355 10:35:43 -131.669412 0.000000 BFGS: 2356 10:35:43 -131.669412 0.000000 BFGS: 2357 10:35:43 -131.669412 0.000000 BFGS: 2358 10:35:43 -131.669412 0.000000 BFGS: 2359 10:35:43 -131.669412 0.000000 BFGS: 2360 10:35:43 -131.669412 0.000000 BFGS: 2361 10:35:43 -131.669412 0.000000 BFGS: 2362 10:35:43 -131.669412 0.000000 BFGS: 2363 10:35:43 -131.669412 0.000000 BFGS: 2364 10:35:43 -131.669412 0.000000 BFGS: 2365 10:35:43 -131.669412 0.000000 BFGS: 2366 10:35:43 -131.669412 0.000000 BFGS: 2367 10:35:43 -131.669412 0.000000 BFGS: 2368 10:35:44 -131.669412 0.000000 BFGS: 2369 10:35:44 -131.669412 0.000000 BFGS: 2370 10:35:44 -131.669412 0.000000 BFGS: 2371 10:35:44 -131.669412 0.000000 BFGS: 2372 10:35:44 -131.669412 0.000000 BFGS: 2373 10:35:44 -131.669412 0.000000 BFGS: 2374 10:35:44 -131.669412 0.000000 BFGS: 2375 10:35:44 -131.669412 0.000000 BFGS: 2376 10:35:44 -131.669412 0.000000 BFGS: 2377 10:35:44 -131.669412 0.000000 BFGS: 2378 10:35:44 -131.669412 0.000000 BFGS: 2379 10:35:44 -131.669412 0.000000 BFGS: 2380 10:35:44 -131.669412 0.000000 BFGS: 2381 10:35:44 -131.669412 0.000000 BFGS: 2382 10:35:44 -131.669412 0.000000 BFGS: 2383 10:35:44 -131.669412 0.000000 BFGS: 2384 10:35:44 -131.669412 0.000000 BFGS: 2385 10:35:44 -131.669412 0.000000 BFGS: 2386 10:35:44 -131.669412 0.000000 BFGS: 2387 10:35:44 -131.669412 0.000000 BFGS: 2388 10:35:44 -131.669412 0.000000 BFGS: 2389 10:35:44 -131.669412 0.000000 BFGS: 2390 10:35:44 -131.669412 0.000000 BFGS: 2391 10:35:44 -131.669412 0.000000 BFGS: 2392 10:35:44 -131.669412 0.000000 BFGS: 2393 10:35:44 -131.669412 0.000000 BFGS: 2394 10:35:44 -131.669412 0.000000 BFGS: 2395 10:35:44 -131.669412 0.000000 BFGS: 2396 10:35:44 -131.669412 0.000000 BFGS: 2397 10:35:44 -131.669412 0.000000 BFGS: 2398 10:35:44 -131.669412 0.000000 BFGS: 2399 10:35:44 -131.669412 0.000000 BFGS: 2400 10:35:44 -131.669412 0.000000 BFGS: 2401 10:35:44 -131.669412 0.000000 BFGS: 2402 10:35:44 -131.669412 0.000000 BFGS: 2403 10:35:44 -131.669412 0.000000 BFGS: 2404 10:35:44 -131.669412 0.000000 BFGS: 2405 10:35:44 -131.669412 0.000000 BFGS: 2406 10:35:44 -131.669412 0.000000 BFGS: 2407 10:35:44 -131.669412 0.000000 BFGS: 2408 10:35:44 -131.669412 0.000000 BFGS: 2409 10:35:44 -131.669412 0.000000 BFGS: 2410 10:35:44 -131.669412 0.000000 BFGS: 2411 10:35:44 -131.669412 0.000000 BFGS: 2412 10:35:44 -131.669412 0.000000 BFGS: 2413 10:35:44 -131.669412 0.000000 BFGS: 2414 10:35:44 -131.669412 0.000000 BFGS: 2415 10:35:44 -131.669412 0.000000 BFGS: 2416 10:35:44 -131.669412 0.000000 BFGS: 2417 10:35:44 -131.669412 0.000000 BFGS: 2418 10:35:44 -131.669412 0.000000 BFGS: 2419 10:35:44 -131.669412 0.000000 BFGS: 2420 10:35:44 -131.669412 0.000000 BFGS: 2421 10:35:44 -131.669412 0.000000 BFGS: 2422 10:35:44 -131.669412 0.000000 BFGS: 2423 10:35:44 -131.669412 0.000000 BFGS: 2424 10:35:44 -131.669412 0.000000 BFGS: 2425 10:35:44 -131.669412 0.000000 BFGS: 2426 10:35:44 -131.669412 0.000000 BFGS: 2427 10:35:44 -131.669412 0.000000 BFGS: 2428 10:35:44 -131.669412 0.000000 BFGS: 2429 10:35:44 -131.669412 0.000000 BFGS: 2430 10:35:44 -131.669412 0.000000 BFGS: 2431 10:35:44 -131.669412 0.000000 BFGS: 2432 10:35:44 -131.669412 0.000000 BFGS: 2433 10:35:44 -131.669412 0.000000 BFGS: 2434 10:35:44 -131.669412 0.000000 BFGS: 2435 10:35:44 -131.669412 0.000000 BFGS: 2436 10:35:44 -131.669412 0.000000 BFGS: 2437 10:35:44 -131.669412 0.000000 BFGS: 2438 10:35:44 -131.669412 0.000000 BFGS: 2439 10:35:44 -131.669412 0.000000 BFGS: 2440 10:35:44 -131.669412 0.000000 BFGS: 2441 10:35:44 -131.669412 0.000000 BFGS: 2442 10:35:44 -131.669412 0.000000 BFGS: 2443 10:35:44 -131.669412 0.000000 BFGS: 2444 10:35:44 -131.669412 0.000000 BFGS: 2445 10:35:44 -131.669412 0.000000 BFGS: 2446 10:35:44 -131.669412 0.000000 BFGS: 2447 10:35:44 -131.669412 0.000000 BFGS: 2448 10:35:44 -131.669412 0.000000 BFGS: 2449 10:35:44 -131.669412 0.000000 BFGS: 2450 10:35:44 -131.669412 0.000000 BFGS: 2451 10:35:44 -131.669412 0.000000 BFGS: 2452 10:35:44 -131.669412 0.000000 BFGS: 2453 10:35:44 -131.669412 0.000000 BFGS: 2454 10:35:44 -131.669412 0.000000 Minimization converged after 2454 steps. Maximum force component: 1.2316343223073292e-09 eV/Angstrom Maximum stress component: 8.927666977221533e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.97834547e-18] [6.25000000e-01 0.00000000e+00 8.75000000e-01] [3.75000000e-01 0.00000000e+00 1.25000000e-01] [8.75000000e-01 5.00000000e-01 1.25000000e-01] [1.25000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.38158771e-01 2.97777864e-36 2.61841230e-01] [7.61841229e-01 0.00000000e+00 7.38158770e-01] [7.61841229e-01 0.00000000e+00 2.85523688e-01] [2.38158771e-01 3.57333437e-35 7.14476312e-01] [2.61841229e-01 5.00000000e-01 2.85523688e-01] [7.38158771e-01 5.00000000e-01 7.14476312e-01] [7.38158771e-01 5.00000000e-01 2.61841230e-01] [2.61841229e-01 5.00000000e-01 7.38158770e-01] [9.88158770e-01 7.73682459e-01 7.38158770e-01] [1.18412296e-02 7.73682459e-01 2.61841230e-01] [1.18412296e-02 2.26317541e-01 2.61841230e-01] [9.88158770e-01 2.26317541e-01 7.38158770e-01] [5.11841230e-01 7.26317541e-01 2.61841230e-01] [4.88158770e-01 7.26317541e-01 7.38158770e-01] [4.88158770e-01 2.73682459e-01 7.38158770e-01] [5.11841230e-01 2.73682459e-01 2.61841230e-01]] cellpar = Cell([[10.5021831383763, 5.922147517437641e-20, -0.014067758449866788], [3.451250771015311e-20, 6.063443732779626, -1.4621115548658656e-19], [-3.4940960890418906, -1.3881948761723626e-19, 4.955465862309753]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.94532467e-10 3.03595709e-30 -7.15313381e-11] [-1.94532467e-10 -2.81174395e-30 7.15313381e-11] [-7.45838783e-10 -1.40528373e-29 4.10269031e-10] [ 7.45838783e-10 1.40528373e-29 -4.10269031e-10] [-1.98891778e-10 -1.72518541e-10 2.63602604e-10] [ 1.98891778e-10 -1.72518541e-10 -2.63602604e-10] [ 1.98891778e-10 1.72518541e-10 -2.63602604e-10] [-1.98891778e-10 1.72518541e-10 2.63602604e-10] [-2.24639168e-10 -9.51170511e-30 3.41430134e-10] [ 2.24639168e-10 9.47433626e-30 -3.41430134e-10] [-1.23163432e-09 -2.85240790e-30 -1.68455028e-10] [ 1.23163432e-09 2.83372347e-30 1.68455028e-10] [-8.60035309e-10 -2.52263052e-29 8.48055987e-10] [ 8.60035309e-10 2.52263052e-29 -8.48055987e-10] [ 3.60560734e-10 -4.43018340e-30 2.68151570e-10] [-3.60560734e-10 4.43018340e-30 -2.68151570e-10] [ 2.63118291e-10 4.37128420e-10 3.83579026e-10] [-2.63118291e-10 4.37128420e-10 -3.83579026e-10] [-2.63118291e-10 -4.37128420e-10 -3.83579026e-10] [ 2.63118291e-10 -4.37128420e-10 3.83579026e-10] [-1.88527308e-10 -4.03264490e-10 -7.61763007e-10] [ 1.88527308e-10 -4.03264490e-10 7.61763007e-10] [ 1.88527308e-10 4.03264490e-10 7.61763007e-10] [-1.88527308e-10 4.03264490e-10 -7.61763007e-10]] stress = [-4.50578070e-10 8.92766698e-10 -4.41377683e-10 -2.23147936e-30 4.61731779e-10 4.36659950e-30] energy per atom = -4.702479014171822 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_mP28_10_acehmno_2m2n2o, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.