element(s): ['Al', 'V'] AFLOW prototype label: A10B_cF176_227_cfg_d Parameter names: ['a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.4697', '0.76533733', '0.31013797', '0.67780886'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'V'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.35966267 0. 0. ] [0.93513797 0.93513797 0.80280886] [0.625 0.625 0.625 ]] spacegroup = 227 cell = [[14.4697, 0, 0], [0, 14.4697, 0], [0, 0, 14.4697]] ========================================= Step Time Energy fmax BFGS: 0 14:48:26 -2183.167304 13.0372 BFGS: 1 14:48:26 -2190.652477 12.9781 BFGS: 2 14:48:27 -2197.953474 12.9061 BFGS: 3 14:48:27 -2205.043554 12.8226 BFGS: 4 14:48:27 -2211.904251 12.7290 BFGS: 5 14:48:27 -2218.527446 12.6271 BFGS: 6 14:48:27 -2224.914268 12.5183 BFGS: 7 14:48:27 -2231.072833 12.4041 BFGS: 8 14:48:28 -2237.016159 12.2859 BFGS: 9 14:48:28 -2242.764563 12.1706 BFGS: 10 14:48:28 -2248.345516 12.0472 BFGS: 11 14:48:28 -2253.762281 11.9282 BFGS: 12 14:48:28 -2259.030149 11.8023 BFGS: 13 14:48:28 -2264.163104 11.6757 BFGS: 14 14:48:29 -2269.170603 11.5484 BFGS: 15 14:48:29 -2274.057937 11.4208 BFGS: 16 14:48:29 -2278.826251 11.2928 BFGS: 17 14:48:29 -2283.473084 11.1650 BFGS: 18 14:48:29 -2287.993762 11.0434 BFGS: 19 14:48:29 -2292.382880 10.9169 BFGS: 20 14:48:29 -2296.631688 10.7920 BFGS: 21 14:48:30 -2300.734593 10.6692 BFGS: 22 14:48:30 -2304.688045 10.5492 BFGS: 23 14:48:30 -2308.491138 10.4324 BFGS: 24 14:48:30 -2312.145753 10.3195 BFGS: 25 14:48:30 -2315.656290 10.2107 BFGS: 26 14:48:31 -2319.029123 10.1064 BFGS: 27 14:48:31 -2322.273466 10.0095 BFGS: 28 14:48:31 -2325.398148 9.9140 BFGS: 29 14:48:31 -2328.409228 9.8231 BFGS: 30 14:48:31 -2331.314983 9.7366 BFGS: 31 14:48:31 -2334.123221 9.6542 BFGS: 32 14:48:32 -2336.841162 9.5759 BFGS: 33 14:48:32 -2339.475410 9.5013 BFGS: 34 14:48:32 -2342.031967 9.4302 BFGS: 35 14:48:32 -2344.516277 9.3625 BFGS: 36 14:48:32 -2346.933278 9.2978 BFGS: 37 14:48:32 -2349.287448 9.2360 BFGS: 38 14:48:33 -2351.582861 9.1768 BFGS: 39 14:48:33 -2353.823223 9.1201 BFGS: 40 14:48:33 -2356.011912 9.0657 BFGS: 41 14:48:33 -2358.152014 9.0134 BFGS: 42 14:48:33 -2360.246352 8.9630 BFGS: 43 14:48:33 -2362.297516 8.9144 BFGS: 44 14:48:33 -2364.307886 8.8675 BFGS: 45 14:48:34 -2366.279658 8.8222 BFGS: 46 14:48:34 -2368.214859 8.7783 BFGS: 47 14:48:34 -2370.115370 8.7358 BFGS: 48 14:48:34 -2371.982935 8.6945 BFGS: 49 14:48:34 -2373.819183 8.6543 BFGS: 50 14:48:34 -2375.625631 8.6152 BFGS: 51 14:48:35 -2377.403701 8.5771 BFGS: 52 14:48:35 -2379.154724 8.5398 BFGS: 53 14:48:35 -2380.879952 8.5035 BFGS: 54 14:48:35 -2382.581144 8.4738 BFGS: 55 14:48:35 -2384.261351 8.4388 BFGS: 56 14:48:35 -2385.918733 8.4046 BFGS: 57 14:48:36 -2387.554427 8.3709 BFGS: 58 14:48:36 -2389.169423 8.3379 BFGS: 59 14:48:36 -2390.764630 8.3054 BFGS: 60 14:48:36 -2392.340893 8.2733 BFGS: 61 14:48:36 -2393.899010 8.2418 BFGS: 62 14:48:36 -2395.439736 8.2106 BFGS: 63 14:48:37 -2396.963783 8.1799 BFGS: 64 14:48:37 -2398.471828 8.1496 BFGS: 65 14:48:37 -2399.964512 8.1195 BFGS: 66 14:48:37 -2401.442668 8.0958 BFGS: 67 14:48:37 -2402.906778 8.0664 BFGS: 68 14:48:37 -2404.357233 8.0372 BFGS: 69 14:48:38 -2405.794606 8.0083 BFGS: 70 14:48:38 -2407.219396 7.9797 BFGS: 71 14:48:38 -2408.632066 7.9512 BFGS: 72 14:48:38 -2410.033055 7.9230 BFGS: 73 14:48:38 -2411.422777 7.8949 BFGS: 74 14:48:39 -2412.801623 7.8669 BFGS: 75 14:48:39 -2414.169968 7.8392 BFGS: 76 14:48:39 -2415.528163 7.8115 BFGS: 77 14:48:39 -2416.876544 7.7840 BFGS: 78 14:48:39 -2418.215428 7.7566 BFGS: 79 14:48:39 -2419.545116 7.7293 BFGS: 80 14:48:40 -2420.865893 7.7021 BFGS: 81 14:48:40 -2422.178030 7.6750 BFGS: 82 14:48:40 -2423.481784 7.6479 BFGS: 83 14:48:40 -2424.777395 7.6209 BFGS: 84 14:48:40 -2426.065096 7.5940 BFGS: 85 14:48:41 -2427.345103 7.5671 BFGS: 86 14:48:41 -2428.617622 7.5402 BFGS: 87 14:48:41 -2429.882850 7.5134 BFGS: 88 14:48:41 -2431.140971 7.4866 BFGS: 89 14:48:41 -2432.392159 7.4598 BFGS: 90 14:48:42 -2433.636581 7.4330 BFGS: 91 14:48:42 -2434.874393 7.4062 BFGS: 92 14:48:42 -2436.105742 7.3795 BFGS: 93 14:48:42 -2437.330768 7.3527 BFGS: 94 14:48:42 -2438.549603 7.3259 BFGS: 95 14:48:42 -2439.762760 7.3021 BFGS: 96 14:48:43 -2440.969974 7.2753 BFGS: 97 14:48:43 -2442.171357 7.2484 BFGS: 98 14:48:43 -2443.367085 7.2245 BFGS: 99 14:48:43 -2444.557228 7.1975 BFGS: 100 14:48:43 -2445.741889 7.1705 BFGS: 101 14:48:44 -2446.922485 7.1553 BFGS: 102 14:48:44 -2448.098057 7.1282 BFGS: 103 14:48:44 -2449.268349 7.1011 BFGS: 104 14:48:44 -2450.433429 7.0739 BFGS: 105 14:48:44 -2451.593362 7.0466 BFGS: 106 14:48:45 -2452.748209 7.0193 BFGS: 107 14:48:45 -2453.898028 6.9919 BFGS: 108 14:48:45 -2455.042870 6.9645 BFGS: 109 14:48:45 -2456.182786 6.9370 BFGS: 110 14:48:45 -2457.317820 6.9094 BFGS: 111 14:48:45 -2458.448015 6.8817 BFGS: 112 14:48:46 -2459.573407 6.8539 BFGS: 113 14:48:46 -2460.694034 6.8261 BFGS: 114 14:48:46 -2461.809925 6.7981 BFGS: 115 14:48:46 -2462.921329 6.7760 BFGS: 116 14:48:46 -2464.029110 6.7480 BFGS: 117 14:48:47 -2465.132211 6.7198 BFGS: 118 14:48:47 -2466.230686 6.6915 BFGS: 119 14:48:47 -2467.324549 6.6632 BFGS: 120 14:48:47 -2468.413813 6.6347 BFGS: 121 14:48:47 -2469.498492 6.6060 BFGS: 122 14:48:47 -2470.578595 6.5773 BFGS: 123 14:48:48 -2471.654129 6.5484 BFGS: 124 14:48:48 -2472.725102 6.5194 BFGS: 125 14:48:48 -2473.791515 6.4903 BFGS: 126 14:48:48 -2474.853370 6.4610 BFGS: 127 14:48:48 -2475.910666 6.4316 BFGS: 128 14:48:49 -2476.963401 6.4020 BFGS: 129 14:48:49 -2478.011570 6.3723 BFGS: 130 14:48:49 -2479.055166 6.3424 BFGS: 131 14:48:49 -2480.094181 6.3124 BFGS: 132 14:48:49 -2481.128605 6.2822 BFGS: 133 14:48:50 -2482.158426 6.2519 BFGS: 134 14:48:50 -2483.183631 6.2213 BFGS: 135 14:48:50 -2484.204204 6.1907 BFGS: 136 14:48:50 -2485.220130 6.1598 BFGS: 137 14:48:50 -2486.231389 6.1288 BFGS: 138 14:48:50 -2487.237962 6.0976 BFGS: 139 14:48:51 -2488.239827 6.0662 BFGS: 140 14:48:51 -2489.236963 6.0346 BFGS: 141 14:48:51 -2490.229343 6.0028 BFGS: 142 14:48:51 -2491.216943 5.9708 BFGS: 143 14:48:51 -2492.199735 5.9386 BFGS: 144 14:48:52 -2493.177691 5.9062 BFGS: 145 14:48:52 -2494.150781 5.8736 BFGS: 146 14:48:52 -2495.118973 5.8408 BFGS: 147 14:48:52 -2496.082235 5.8078 BFGS: 148 14:48:52 -2497.041340 5.7806 BFGS: 149 14:48:52 -2497.995977 5.7472 BFGS: 150 14:48:53 -2498.945475 5.7136 BFGS: 151 14:48:53 -2499.889934 5.6797 BFGS: 152 14:48:53 -2500.829269 5.6456 BFGS: 153 14:48:53 -2501.763454 5.6113 BFGS: 154 14:48:53 -2502.692442 5.5766 BFGS: 155 14:48:54 -2503.616239 5.5538 BFGS: 156 14:48:54 -2504.536422 5.5186 BFGS: 157 14:48:54 -2505.451128 5.4832 BFGS: 158 14:48:54 -2506.360512 5.4475 BFGS: 159 14:48:54 -2507.264585 5.4146 BFGS: 160 14:48:54 -2508.163323 5.3783 BFGS: 161 14:48:55 -2509.056409 5.3417 BFGS: 162 14:48:55 -2509.943970 5.3049 BFGS: 163 14:48:55 -2510.825884 5.2678 BFGS: 164 14:48:55 -2511.702119 5.2304 BFGS: 165 14:48:55 -2512.572824 5.1957 BFGS: 166 14:48:56 -2513.437945 5.1577 BFGS: 167 14:48:56 -2514.297207 5.1194 BFGS: 168 14:48:56 -2515.150545 5.0807 BFGS: 169 14:48:56 -2515.997896 5.0418 BFGS: 170 14:48:56 -2516.839195 5.0025 BFGS: 171 14:48:56 -2517.674375 4.9628 BFGS: 172 14:48:57 -2518.503368 4.9229 BFGS: 173 14:48:57 -2519.326103 4.8825 BFGS: 174 14:48:57 -2520.142509 4.8419 BFGS: 175 14:48:57 -2520.952514 4.8008 BFGS: 176 14:48:57 -2521.756042 4.7594 BFGS: 177 14:48:57 -2522.553017 4.7177 BFGS: 178 14:48:58 -2523.343361 4.6755 BFGS: 179 14:48:58 -2524.126994 4.6330 BFGS: 180 14:48:58 -2524.903835 4.5901 BFGS: 181 14:48:58 -2525.673801 4.5468 BFGS: 182 14:48:58 -2526.436806 4.5030 BFGS: 183 14:48:58 -2527.192764 4.4589 BFGS: 184 14:48:59 -2527.941586 4.4144 BFGS: 185 14:48:59 -2528.683183 4.3694 BFGS: 186 14:48:59 -2529.417462 4.3239 BFGS: 187 14:48:59 -2530.144329 4.2781 BFGS: 188 14:48:59 -2530.863689 4.2318 BFGS: 189 14:49:00 -2531.575444 4.1850 BFGS: 190 14:49:00 -2532.279494 4.1378 BFGS: 191 14:49:00 -2532.976174 4.0961 BFGS: 192 14:49:00 -2533.665056 4.0481 BFGS: 193 14:49:00 -2534.346286 3.9993 BFGS: 194 14:49:00 -2535.019217 3.9502 BFGS: 195 14:49:00 -2535.684012 3.9005 BFGS: 196 14:49:01 -2536.340426 3.8503 BFGS: 197 14:49:01 -2536.988414 3.7995 BFGS: 198 14:49:01 -2537.627828 3.7483 BFGS: 199 14:49:01 -2538.258569 3.6964 BFGS: 200 14:49:01 -2538.880918 3.6502 BFGS: 201 14:49:01 -2539.494467 3.5972 BFGS: 202 14:49:02 -2540.099061 3.5436 BFGS: 203 14:49:02 -2540.694460 3.4895 BFGS: 204 14:49:02 -2541.280604 3.4347 BFGS: 205 14:49:02 -2541.857331 3.3794 BFGS: 206 14:49:02 -2542.424533 3.3234 BFGS: 207 14:49:02 -2542.982069 3.2668 BFGS: 208 14:49:03 -2543.529815 3.2096 BFGS: 209 14:49:03 -2544.067635 3.1518 BFGS: 210 14:49:03 -2544.595397 3.0932 BFGS: 211 14:49:03 -2545.112965 3.0340 BFGS: 212 14:49:03 -2545.620204 2.9742 BFGS: 213 14:49:03 -2546.116975 2.9136 BFGS: 214 14:49:04 -2546.603140 2.8524 BFGS: 215 14:49:04 -2547.078560 2.7904 BFGS: 216 14:49:04 -2547.543094 2.7277 BFGS: 217 14:49:04 -2547.996600 2.6643 BFGS: 218 14:49:04 -2548.438936 2.6001 BFGS: 219 14:49:04 -2548.869960 2.5352 BFGS: 220 14:49:05 -2549.289528 2.4695 BFGS: 221 14:49:05 -2549.697497 2.4030 BFGS: 222 14:49:05 -2550.093722 2.3357 BFGS: 223 14:49:05 -2550.478058 2.2676 BFGS: 224 14:49:05 -2550.850362 2.1987 BFGS: 225 14:49:05 -2551.210489 2.1290 BFGS: 226 14:49:06 -2551.558294 2.0584 BFGS: 227 14:49:06 -2551.894053 1.9900 BFGS: 228 14:49:06 -2552.217225 1.9178 BFGS: 229 14:49:06 -2552.528480 1.8569 BFGS: 230 14:49:06 -2552.827851 1.7828 BFGS: 231 14:49:06 -2553.114162 1.7078 BFGS: 232 14:49:07 -2553.387316 1.6319 BFGS: 233 14:49:07 -2553.647143 1.5551 BFGS: 234 14:49:07 -2553.893530 1.4772 BFGS: 235 14:49:07 -2554.126625 1.4046 BFGS: 236 14:49:07 -2554.346602 1.3247 BFGS: 237 14:49:07 -2554.552733 1.2439 BFGS: 238 14:49:08 -2554.744884 1.1620 BFGS: 239 14:49:08 -2554.922932 1.0790 BFGS: 240 14:49:08 -2555.086751 0.9949 BFGS: 241 14:49:08 -2555.236224 0.9097 BFGS: 242 14:49:08 -2555.371232 0.8233 BFGS: 243 14:49:08 -2555.491667 0.7357 BFGS: 244 14:49:09 -2555.597424 0.6468 BFGS: 245 14:49:09 -2555.688406 0.5566 BFGS: 246 14:49:09 -2555.764712 0.4712 BFGS: 247 14:49:09 -2555.826814 0.3812 BFGS: 248 14:49:09 -2555.874069 0.2861 BFGS: 249 14:49:09 -2555.906441 0.1889 BFGS: 250 14:49:10 -2555.924400 0.1101 BFGS: 251 14:49:10 -2555.929553 0.0904 BFGS: 252 14:49:10 -2555.931451 0.0776 BFGS: 253 14:49:10 -2555.939554 0.0177 BFGS: 254 14:49:10 -2555.940149 0.0127 BFGS: 255 14:49:10 -2555.940283 0.0106 BFGS: 256 14:49:11 -2555.940286 0.0114 BFGS: 257 14:49:11 -2555.940335 0.0043 BFGS: 258 14:49:11 -2555.940337 0.0036 BFGS: 259 14:49:11 -2555.940338 0.0027 BFGS: 260 14:49:11 -2555.940341 0.0033 BFGS: 261 14:49:11 -2555.940346 0.0034 BFGS: 262 14:49:12 -2555.940350 0.0020 BFGS: 263 14:49:12 -2555.940351 0.0005 BFGS: 264 14:49:12 -2555.940352 0.0001 BFGS: 265 14:49:12 -2555.940352 0.0000 BFGS: 266 14:49:12 -2555.940352 0.0000 BFGS: 267 14:49:12 -2555.940352 0.0000 Minimization converged after 267 steps. Maximum force component: 9.71775988668267e-09 eV/Angstrom Maximum stress component: 1.9801032622946403e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.35944800e-01 0.00000000e+00 0.00000000e+00] [6.64055200e-01 5.00000000e-01 5.00000000e-01] [1.64055200e-01 5.00000000e-01 0.00000000e+00] [8.35944800e-01 0.00000000e+00 5.00000000e-01] [2.38629745e-32 3.35944800e-01 0.00000000e+00] [5.00000000e-01 6.64055200e-01 5.00000000e-01] [0.00000000e+00 1.64055200e-01 5.00000000e-01] [5.00000000e-01 8.35944800e-01 0.00000000e+00] [1.14457696e-32 9.74406060e-33 3.35944800e-01] [5.00000000e-01 5.00000000e-01 6.64055200e-01] [5.00000000e-01 3.15105724e-32 1.64055200e-01] [0.00000000e+00 5.00000000e-01 8.35944800e-01] [7.50000000e-01 5.85944800e-01 7.50000000e-01] [2.50000000e-01 9.14055200e-01 2.50000000e-01] [2.50000000e-01 4.14055200e-01 7.50000000e-01] [7.50000000e-01 8.59447996e-02 2.50000000e-01] [8.59447996e-02 2.50000000e-01 7.50000000e-01] [4.14055200e-01 7.50000000e-01 2.50000000e-01] [9.14055200e-01 2.50000000e-01 2.50000000e-01] [5.85944800e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.14055200e-01] [2.50000000e-01 7.50000000e-01 8.59447996e-02] [7.50000000e-01 7.50000000e-01 5.85944800e-01] [2.50000000e-01 2.50000000e-01 9.14055200e-01] [8.59447996e-02 7.50000000e-01 2.50000000e-01] [4.14055200e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 8.59447996e-02 7.50000000e-01] [7.50000000e-01 4.14055200e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 8.59447996e-02] [2.50000000e-01 7.50000000e-01 4.14055200e-01] [9.10454199e-33 8.35944800e-01 5.00000000e-01] [5.00000000e-01 1.64055200e-01 0.00000000e+00] [1.64055200e-01 0.00000000e+00 5.00000000e-01] [8.35944800e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.10623747e-32 8.35944800e-01] [1.07647797e-32 5.00000000e-01 1.64055200e-01] [3.35944800e-01 5.00000000e-01 5.00000000e-01] [6.64055200e-01 1.22520596e-32 0.00000000e+00] [1.62262124e-32 6.64055200e-01 0.00000000e+00] [5.00000000e-01 3.35944800e-01 5.00000000e-01] [9.14055200e-01 7.50000000e-01 7.50000000e-01] [5.85944800e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.14055200e-01] [2.50000000e-01 2.50000000e-01 5.85944800e-01] [2.50000000e-01 5.85944800e-01 2.50000000e-01] [7.50000000e-01 9.14055200e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.35944800e-01] [1.31748458e-32 3.09517219e-32 6.64055200e-01] [9.32973389e-01 9.32973389e-01 8.08082929e-01] [6.70266110e-02 5.67026611e-01 3.08082929e-01] [5.67026611e-01 4.32973389e-01 1.91917071e-01] [4.32973389e-01 6.70266110e-02 6.91917071e-01] [8.08082929e-01 9.32973389e-01 9.32973389e-01] [3.08082929e-01 6.70266110e-02 5.67026611e-01] [1.91917071e-01 5.67026611e-01 4.32973389e-01] [6.91917071e-01 4.32973389e-01 6.70266110e-02] [9.32973389e-01 8.08082929e-01 9.32973389e-01] [5.67026611e-01 3.08082929e-01 6.70266110e-02] [4.32973389e-01 1.91917071e-01 5.67026611e-01] [6.70266110e-02 6.91917071e-01 4.32973389e-01] [6.82973389e-01 1.82973389e-01 9.41917071e-01] [3.17026611e-01 3.17026611e-01 4.41917071e-01] [1.82973389e-01 8.17026611e-01 5.58082929e-01] [8.17026611e-01 6.82973389e-01 5.80829291e-02] [6.82973389e-01 5.80829291e-02 8.17026611e-01] [8.17026611e-01 5.58082929e-01 1.82973389e-01] [3.17026611e-01 4.41917071e-01 3.17026611e-01] [1.82973389e-01 9.41917071e-01 6.82973389e-01] [5.58082929e-01 1.82973389e-01 8.17026611e-01] [5.80829291e-02 8.17026611e-01 6.82973389e-01] [9.41917071e-01 6.82973389e-01 1.82973389e-01] [4.41917071e-01 3.17026611e-01 3.17026611e-01] [1.82973389e-01 6.82973389e-01 9.41917071e-01] [6.82973389e-01 8.17026611e-01 5.80829291e-02] [8.17026611e-01 1.82973389e-01 5.58082929e-01] [9.41917071e-01 1.82973389e-01 6.82973389e-01] [5.80829291e-02 6.82973389e-01 8.17026611e-01] [5.58082929e-01 8.17026611e-01 1.82973389e-01] [6.82973389e-01 9.41917071e-01 1.82973389e-01] [8.17026611e-01 5.80829291e-02 6.82973389e-01] [1.82973389e-01 5.58082929e-01 8.17026611e-01] [5.67026611e-01 6.70266110e-02 3.08082929e-01] [6.70266110e-02 4.32973389e-01 6.91917071e-01] [4.32973389e-01 5.67026611e-01 1.91917071e-01] [5.67026611e-01 1.91917071e-01 4.32973389e-01] [4.32973389e-01 6.91917071e-01 6.70266110e-02] [6.70266110e-02 3.08082929e-01 5.67026611e-01] [6.91917071e-01 6.70266110e-02 4.32973389e-01] [1.91917071e-01 4.32973389e-01 5.67026611e-01] [3.08082929e-01 5.67026611e-01 6.70266110e-02] [9.32973389e-01 4.32973389e-01 3.08082929e-01] [6.70266110e-02 6.70266110e-02 8.08082929e-01] [5.67026611e-01 9.32973389e-01 6.91917071e-01] [8.08082929e-01 4.32973389e-01 4.32973389e-01] [1.91917071e-01 6.70266110e-02 9.32973389e-01] [6.91917071e-01 9.32973389e-01 5.67026611e-01] [9.32973389e-01 3.08082929e-01 4.32973389e-01] [5.67026611e-01 8.08082929e-01 5.67026611e-01] [6.70266110e-02 1.91917071e-01 9.32973389e-01] [6.82973389e-01 6.82973389e-01 4.41917071e-01] [3.17026611e-01 8.17026611e-01 9.41917071e-01] [1.82973389e-01 3.17026611e-01 5.80829291e-02] [6.82973389e-01 5.58082929e-01 3.17026611e-01] [3.17026611e-01 9.41917071e-01 8.17026611e-01] [1.82973389e-01 4.41917071e-01 1.82973389e-01] [5.58082929e-01 6.82973389e-01 3.17026611e-01] [5.80829291e-02 3.17026611e-01 1.82973389e-01] [4.41917071e-01 8.17026611e-01 8.17026611e-01] [1.82973389e-01 1.82973389e-01 4.41917071e-01] [6.82973389e-01 3.17026611e-01 5.58082929e-01] [5.80829291e-02 1.82973389e-01 3.17026611e-01] [5.58082929e-01 3.17026611e-01 6.82973389e-01] [6.82973389e-01 4.41917071e-01 6.82973389e-01] [1.82973389e-01 5.80829291e-02 3.17026611e-01] [5.67026611e-01 5.67026611e-01 8.08082929e-01] [6.70266110e-02 9.32973389e-01 1.91917071e-01] [5.67026611e-01 6.91917071e-01 9.32973389e-01] [6.70266110e-02 8.08082929e-01 6.70266110e-02] [6.91917071e-01 5.67026611e-01 9.32973389e-01] [1.91917071e-01 9.32973389e-01 6.70266110e-02] [4.32973389e-01 9.32973389e-01 3.08082929e-01] [9.32973389e-01 6.70266110e-02 1.91917071e-01] [3.08082929e-01 9.32973389e-01 4.32973389e-01] [8.08082929e-01 6.70266110e-02 6.70266110e-02] [4.32973389e-01 8.08082929e-01 4.32973389e-01] [9.32973389e-01 1.91917071e-01 6.70266110e-02] [8.17026611e-01 3.17026611e-01 9.41917071e-01] [3.17026611e-01 6.82973389e-01 5.58082929e-01] [3.17026611e-01 5.58082929e-01 6.82973389e-01] [8.17026611e-01 4.41917071e-01 8.17026611e-01] [4.41917071e-01 6.82973389e-01 6.82973389e-01] [9.41917071e-01 3.17026611e-01 8.17026611e-01] [3.17026611e-01 1.82973389e-01 5.80829291e-02] [4.41917071e-01 1.82973389e-01 1.82973389e-01] [3.17026611e-01 5.80829291e-02 1.82973389e-01] [9.32973389e-01 5.67026611e-01 6.91917071e-01] [9.32973389e-01 6.91917071e-01 5.67026611e-01] [8.08082929e-01 5.67026611e-01 5.67026611e-01] [4.32973389e-01 4.32973389e-01 8.08082929e-01] [3.08082929e-01 4.32973389e-01 9.32973389e-01] [4.32973389e-01 3.08082929e-01 9.32973389e-01] [8.17026611e-01 8.17026611e-01 4.41917071e-01] [8.17026611e-01 9.41917071e-01 3.17026611e-01] [9.41917071e-01 8.17026611e-01 3.17026611e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[13.440314221157742, -1.0554672087050814e-31, 6.564118281045202e-32], [-3.39610336828945e-32, 13.440314221157742, 6.293507204603053e-18], [-8.683426358005013e-32, 6.293507204603159e-18, 13.440314221157742]]) forces = [[-6.55755958e-32 4.96993990e-31 2.62302383e-31] [ 1.65664663e-31 -5.52215544e-32 6.62658653e-31] [-1.10443109e-30 -2.20886218e-31 1.21487420e-30] [-9.66377202e-32 -5.81551995e-31 1.38053886e-31] [ 3.31329326e-31 -5.52215544e-32 -3.86550881e-31] [-2.17434870e-31 2.98196394e-30 2.59713873e-31] [ 7.86907150e-31 3.79648186e-31 2.76107772e-32] [-1.10443109e-31 2.20886218e-31 -5.52215544e-32] [ 4.69383212e-31 3.48586062e-31 -2.89913161e-31] [-1.58761969e-30 -5.86729015e-32 1.03712982e-30] [-2.62302383e-31 -1.31151192e-31 3.17523938e-31] [ 4.57303497e-32 5.14250725e-31 8.14517927e-31] [-1.38053886e-31 2.76107772e-31 2.44182811e-31] [ 1.38053886e-30 4.41772435e-31 2.06862575e-49] [-3.00612337e-30 4.27967047e-31 -7.45490984e-31] [-7.94384017e-64 4.55577824e-31 -5.52215544e-32] [-9.71775989e-09 -5.30126922e-30 -3.53417948e-30] [ 9.71775989e-09 -6.18481409e-30 5.30126922e-30] [ 9.71775989e-09 8.83544870e-31 1.10443109e-30] [-9.71775989e-09 4.30728124e-30 4.41772435e-31] [ 1.76708974e-30 -9.71775989e-09 -4.55128251e-27] [ 7.95190383e-30 9.71775989e-09 4.55216605e-27] [ 1.38053886e-31 9.71775989e-09 4.55070268e-27] [-5.30126922e-30 -9.71775989e-09 -4.54863187e-27] [ 1.10443109e-30 -4.54200528e-27 -9.71775989e-09] [-6.62658653e-30 4.55238694e-27 9.71775989e-09] [ 1.06025384e-29 4.54156351e-27 9.71775989e-09] [-1.76708974e-30 -4.55481668e-27 -9.71775989e-09] [ 4.19683813e-30 -9.71775989e-09 -4.53935465e-27] [-1.76708974e-30 9.71775989e-09 4.55393314e-27] [ 1.82231129e-30 9.71775989e-09 4.55151720e-27] [ 5.30126922e-30 -9.71775989e-09 -4.55570023e-27] [-9.71775989e-09 -7.06835896e-30 -5.30126922e-30] [ 9.71775989e-09 5.30126922e-30 3.31329326e-30] [ 9.71775989e-09 -1.76708974e-30 1.76708974e-30] [-9.71775989e-09 -6.35047875e-31 -4.05878425e-30] [ 1.41367179e-29 4.54509769e-27 9.71775989e-09] [ 8.31084394e-30 -4.54703045e-27 -9.71775989e-09] [ 7.06835896e-30 -4.54509769e-27 -9.71775989e-09] [-5.30126922e-30 4.54465592e-27 9.71775989e-09] [-9.71775989e-09 -3.53417948e-30 -4.74605924e-41] [ 9.71775989e-09 2.20886217e-31 -1.32531731e-30] [ 7.95190383e-30 -9.71775989e-09 -4.52654325e-27] [ 2.76107772e-30 9.71775989e-09 4.54752744e-27] [-8.17279005e-30 -4.54255750e-27 -9.71775989e-09] [-1.76708974e-30 4.55216605e-27 9.71775989e-09] [-6.07437098e-30 -9.71775989e-09 -4.55967618e-27] [-2.45548702e-41 9.71775989e-09 4.55393314e-27] [ 9.71775989e-09 8.07615233e-30 1.06025384e-29] [-9.71775989e-09 -7.06835896e-30 -4.74605941e-41] [-7.06835896e-30 -4.55393314e-27 -9.71775989e-09] [-7.06835896e-30 4.55570023e-27 9.71775989e-09] [-9.71775989e-09 -5.30126922e-30 1.76708974e-30] [ 9.71775989e-09 1.06025384e-29 -3.53417948e-30] [ 1.76708974e-30 9.71775989e-09 4.55304960e-27] [ 4.41772435e-30 -9.71775989e-09 -4.55746732e-27] [ 9.71775989e-09 -2.65063461e-30 1.76708974e-30] [-9.71775989e-09 -8.72500559e-30 4.74905368e-30] [ 3.75506570e-30 4.54642301e-27 9.71775989e-09] [-5.30126922e-30 -4.54156351e-27 -9.71775989e-09] [ 1.32531731e-30 -9.71775989e-09 -4.55039896e-27] [ 5.30126922e-30 9.71775989e-09 4.55746732e-27] [ 6.27838389e-41 -4.55393314e-27 -9.71775989e-09] [ 9.71899357e-30 4.55008144e-27 9.71775989e-09] [ 1.06855882e-09 1.06855882e-09 -6.99292400e-09] [-1.06855882e-09 -1.06855882e-09 -6.99292400e-09] [-1.06855882e-09 1.06855882e-09 6.99292400e-09] [ 1.06855882e-09 -1.06855882e-09 6.99292400e-09] [-6.99292400e-09 1.06855882e-09 1.06855882e-09] [-6.99292400e-09 -1.06855882e-09 -1.06855882e-09] [ 6.99292400e-09 -1.06855882e-09 1.06855882e-09] [ 6.99292400e-09 1.06855882e-09 -1.06855882e-09] [ 1.06855882e-09 -6.99292400e-09 1.06855882e-09] [-1.06855882e-09 -6.99292400e-09 -1.06855882e-09] [ 1.06855882e-09 6.99292400e-09 -1.06855882e-09] [-1.06855882e-09 6.99292400e-09 1.06855882e-09] [ 1.06855882e-09 1.06855882e-09 6.99292400e-09] [-1.06855882e-09 -1.06855882e-09 6.99292400e-09] [ 1.06855882e-09 -1.06855882e-09 -6.99292400e-09] [-1.06855882e-09 1.06855882e-09 -6.99292400e-09] [ 1.06855882e-09 -6.99292400e-09 -1.06855882e-09] [-1.06855882e-09 -6.99292400e-09 1.06855882e-09] [-1.06855882e-09 6.99292400e-09 -1.06855882e-09] [ 1.06855882e-09 6.99292400e-09 1.06855882e-09] [-6.99292400e-09 1.06855882e-09 -1.06855882e-09] [-6.99292400e-09 -1.06855882e-09 1.06855882e-09] [ 6.99292400e-09 1.06855882e-09 1.06855882e-09] [ 6.99292400e-09 -1.06855882e-09 -1.06855882e-09] [ 1.06855882e-09 1.06855882e-09 6.99292400e-09] [ 1.06855882e-09 -1.06855882e-09 -6.99292400e-09] [-1.06855882e-09 1.06855882e-09 -6.99292400e-09] [ 6.99292400e-09 1.06855882e-09 1.06855882e-09] [-6.99292400e-09 1.06855882e-09 -1.06855882e-09] [-6.99292400e-09 -1.06855882e-09 1.06855882e-09] [ 1.06855882e-09 6.99292400e-09 1.06855882e-09] [-1.06855882e-09 -6.99292400e-09 1.06855882e-09] [ 1.06855882e-09 -6.99292400e-09 -1.06855882e-09] [-1.06855882e-09 -1.06855882e-09 -6.99292400e-09] [-1.06855882e-09 1.06855882e-09 6.99292400e-09] [ 1.06855882e-09 -1.06855882e-09 6.99292400e-09] [-1.06855882e-09 6.99292400e-09 1.06855882e-09] [ 1.06855882e-09 6.99292400e-09 -1.06855882e-09] [-1.06855882e-09 -6.99292400e-09 -1.06855882e-09] [ 6.99292400e-09 -1.06855882e-09 1.06855882e-09] [ 6.99292400e-09 1.06855882e-09 -1.06855882e-09] [-6.99292400e-09 -1.06855882e-09 -1.06855882e-09] [ 1.06855882e-09 1.06855882e-09 -6.99292400e-09] [-1.06855882e-09 -1.06855882e-09 -6.99292400e-09] [-1.06855882e-09 1.06855882e-09 6.99292400e-09] [-6.99292400e-09 1.06855882e-09 1.06855882e-09] [ 6.99292400e-09 -1.06855882e-09 1.06855882e-09] [ 6.99292400e-09 1.06855882e-09 -1.06855882e-09] [ 1.06855882e-09 -6.99292400e-09 1.06855882e-09] [-1.06855882e-09 -6.99292400e-09 -1.06855882e-09] [-1.06855882e-09 6.99292400e-09 1.06855882e-09] [ 1.06855882e-09 1.06855882e-09 6.99292400e-09] [-1.06855882e-09 -1.06855882e-09 6.99292400e-09] [ 1.06855882e-09 -1.06855882e-09 -6.99292400e-09] [ 1.06855882e-09 -6.99292400e-09 -1.06855882e-09] [-1.06855882e-09 6.99292400e-09 -1.06855882e-09] [ 1.06855882e-09 6.99292400e-09 1.06855882e-09] [-6.99292400e-09 1.06855882e-09 -1.06855882e-09] [-6.99292400e-09 -1.06855882e-09 1.06855882e-09] [ 6.99292400e-09 -1.06855882e-09 -1.06855882e-09] [ 1.06855882e-09 1.06855882e-09 6.99292400e-09] [ 1.06855882e-09 -1.06855882e-09 -6.99292400e-09] [-6.99292400e-09 1.06855882e-09 -1.06855882e-09] [-6.99292400e-09 -1.06855882e-09 1.06855882e-09] [ 1.06855882e-09 6.99292400e-09 1.06855882e-09] [ 1.06855882e-09 -6.99292400e-09 -1.06855882e-09] [-1.06855882e-09 -1.06855882e-09 -6.99292400e-09] [-1.06855882e-09 1.06855882e-09 6.99292400e-09] [-1.06855882e-09 6.99292400e-09 1.06855882e-09] [-1.06855882e-09 -6.99292400e-09 -1.06855882e-09] [ 6.99292400e-09 -1.06855882e-09 1.06855882e-09] [ 6.99292400e-09 1.06855882e-09 -1.06855882e-09] [ 1.06855882e-09 1.06855882e-09 -6.99292400e-09] [ 1.06855882e-09 -1.06855882e-09 6.99292400e-09] [-6.99292400e-09 1.06855882e-09 1.06855882e-09] [-6.99292400e-09 -1.06855882e-09 -1.06855882e-09] [ 1.06855882e-09 -6.99292400e-09 1.06855882e-09] [ 1.06855882e-09 6.99292400e-09 -1.06855882e-09] [-1.06855882e-09 -1.06855882e-09 6.99292400e-09] [-1.06855882e-09 1.06855882e-09 -6.99292400e-09] [-1.06855882e-09 -6.99292400e-09 1.06855882e-09] [-1.06855882e-09 6.99292400e-09 -1.06855882e-09] [ 6.99292400e-09 1.06855882e-09 1.06855882e-09] [ 6.99292400e-09 -1.06855882e-09 -1.06855882e-09] [-1.06855882e-09 1.06855882e-09 -6.99292400e-09] [ 6.99292400e-09 1.06855882e-09 1.06855882e-09] [-1.06855882e-09 -6.99292400e-09 1.06855882e-09] [ 1.06855882e-09 -1.06855882e-09 6.99292400e-09] [ 1.06855882e-09 6.99292400e-09 -1.06855882e-09] [-6.99292400e-09 -1.06855882e-09 -1.06855882e-09] [ 1.06855882e-09 1.06855882e-09 -6.99292400e-09] [-6.99292400e-09 1.06855882e-09 1.06855882e-09] [ 1.06855882e-09 -6.99292400e-09 1.06855882e-09] [-1.06855882e-09 -1.06855882e-09 6.99292400e-09] [-1.06855882e-09 6.99292400e-09 -1.06855882e-09] [ 6.99292400e-09 -1.06855882e-09 -1.06855882e-09] [-1.41367179e-29 -1.50202628e-29 -1.23696282e-29] [-8.83544870e-31 3.00405256e-29 1.06025384e-29] [ 7.06835896e-30 2.12050769e-29 -1.06025384e-29] [ 3.35747051e-29 2.47392564e-29 5.30126922e-29] [-3.07476783e-62 2.12050769e-29 -3.53417948e-30] [ 6.18481409e-30 3.18076153e-29 -3.07031842e-29] [ 2.65063461e-29 7.06835896e-30 -2.82734358e-29] [-1.06025384e-29 -2.12050769e-29 -7.06835896e-30] [ 5.30126922e-30 1.06025384e-29 -3.53417948e-30] [-3.53417948e-30 3.45686930e-29 5.96392787e-30] [-7.06835896e-30 3.18076153e-29 -7.06835896e-30] [ 2.78316634e-29 3.33538189e-29 1.41367179e-29] [-1.76708974e-30 -1.50202628e-29 -2.12050769e-29] [ 3.18076153e-29 2.12050769e-29 -2.12050769e-29] [ 4.59443333e-29 3.53417948e-30 -6.44987755e-29] [ 3.53417948e-30 -1.41367179e-29 7.06835896e-30]] stress = [ 1.98010326e-10 1.98010326e-10 1.98010326e-10 -6.54471962e-27 2.89980325e-58 -9.59684426e-59] energy per atom = -14.522388361040345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0