element(s): ['Al', 'H'] AFLOW prototype label: AB3_oC48_63_ad_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4616', '1.6953386', '1.0060976', '0.051318834', '0.71556475', '0.56448639', '0.29992095', '0.20798316', '0.69310352', '0.60116324', '0.94070871'] model name: EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0. ] [0. 0.05131883 0.25 ] [0. 0.71556475 0.56448639] [0.29992095 0.20798316 0.25 ] [0.19310352 0.10116324 0.94070871]] spacegroup = 63 cell = [[6.4616, 0, 0], [0, 10.9546, 0], [0, 0, 6.501]] ========================================= Step Time Energy fmax BFGS: 0 09:09:47 -96.346508 0.7630 BFGS: 1 09:09:47 -96.608305 0.7551 BFGS: 2 09:09:47 -97.787074 0.7128 BFGS: 3 09:09:47 -98.913277 0.6660 BFGS: 4 09:09:47 -99.995503 0.6300 BFGS: 5 09:09:47 -101.040516 0.6031 BFGS: 6 09:09:47 -102.034845 0.5674 BFGS: 7 09:09:47 -102.970897 0.5267 BFGS: 8 09:09:47 -103.848535 0.4844 BFGS: 9 09:09:47 -104.665837 0.4541 BFGS: 10 09:09:47 -105.414753 0.4309 BFGS: 11 09:09:47 -106.087980 0.4027 BFGS: 12 09:09:47 -106.680959 0.3698 BFGS: 13 09:09:48 -107.187146 0.3328 BFGS: 14 09:09:48 -107.593548 0.2919 BFGS: 15 09:09:48 -107.894677 0.2476 BFGS: 16 09:09:48 -108.093645 0.2007 BFGS: 17 09:09:48 -108.196504 0.2316 BFGS: 18 09:09:48 -108.219598 0.2569 BFGS: 19 09:09:49 -108.234426 0.2646 BFGS: 20 09:09:49 -108.334469 0.2988 BFGS: 21 09:09:49 -108.425978 0.3152 BFGS: 22 09:09:49 -108.498538 0.3186 BFGS: 23 09:09:49 -108.556068 0.3162 BFGS: 24 09:09:49 -108.597832 0.3111 BFGS: 25 09:09:49 -108.623745 0.3049 BFGS: 26 09:09:49 -108.637367 0.2982 BFGS: 27 09:09:50 -108.646508 0.2943 BFGS: 28 09:09:50 -108.668114 0.2877 BFGS: 29 09:09:50 -108.692719 0.2824 BFGS: 30 09:09:50 -108.719424 0.2783 BFGS: 31 09:09:50 -108.747452 0.2754 BFGS: 32 09:09:50 -108.776235 0.2734 BFGS: 33 09:09:50 -108.805353 0.2722 BFGS: 34 09:09:50 -108.834483 0.2716 BFGS: 35 09:09:50 -108.863366 0.2713 BFGS: 36 09:09:51 -108.891794 0.2714 BFGS: 37 09:09:51 -108.919597 0.2717 BFGS: 38 09:09:51 -108.946638 0.2720 BFGS: 39 09:09:51 -108.972802 0.2723 BFGS: 40 09:09:51 -108.997993 0.2725 BFGS: 41 09:09:51 -109.022128 0.2725 BFGS: 42 09:09:51 -109.045134 0.2724 BFGS: 43 09:09:51 -109.066950 0.2721 BFGS: 44 09:09:51 -109.087522 0.2715 BFGS: 45 09:09:52 -109.106806 0.2707 BFGS: 46 09:09:52 -109.124773 0.2696 BFGS: 47 09:09:52 -109.141406 0.2683 BFGS: 48 09:09:52 -109.156702 0.2668 BFGS: 49 09:09:52 -109.170668 0.2650 BFGS: 50 09:09:52 -109.183338 0.2628 BFGS: 51 09:09:53 -109.194795 0.2601 BFGS: 52 09:09:53 -109.205156 0.2568 BFGS: 53 09:09:53 -109.214529 0.2528 BFGS: 54 09:09:53 -109.223050 0.2482 BFGS: 55 09:09:54 -109.231043 0.2434 BFGS: 56 09:09:54 -109.239133 0.2385 BFGS: 57 09:09:54 -109.248132 0.2335 BFGS: 58 09:09:54 -109.258711 0.2288 BFGS: 59 09:09:54 -109.271136 0.2241 BFGS: 60 09:09:54 -109.285327 0.2197 BFGS: 61 09:09:54 -109.301029 0.2154 BFGS: 62 09:09:55 -109.317936 0.2112 BFGS: 63 09:09:55 -109.335740 0.2071 BFGS: 64 09:09:55 -109.354156 0.2031 BFGS: 65 09:09:55 -109.372926 0.1992 BFGS: 66 09:09:55 -109.391819 0.1952 BFGS: 67 09:09:55 -109.410632 0.1913 BFGS: 68 09:09:55 -109.429190 0.1874 BFGS: 69 09:09:56 -109.447343 0.1835 BFGS: 70 09:09:56 -109.464970 0.1796 BFGS: 71 09:09:56 -109.481974 0.1757 BFGS: 72 09:09:56 -109.498283 0.1718 BFGS: 73 09:09:56 -109.513845 0.1679 BFGS: 74 09:09:56 -109.528630 0.1640 BFGS: 75 09:09:56 -109.542622 0.1601 BFGS: 76 09:09:56 -109.555820 0.1562 BFGS: 77 09:09:56 -109.568235 0.1523 BFGS: 78 09:09:56 -109.579888 0.1548 BFGS: 79 09:09:56 -109.590806 0.1583 BFGS: 80 09:09:56 -109.601025 0.1615 BFGS: 81 09:09:56 -109.610588 0.1643 BFGS: 82 09:09:56 -109.619540 0.1670 BFGS: 83 09:09:56 -109.627935 0.1694 BFGS: 84 09:09:56 -109.635831 0.1717 BFGS: 85 09:09:56 -109.643292 0.1737 BFGS: 86 09:09:57 -109.650387 0.1756 BFGS: 87 09:09:57 -109.657194 0.1774 BFGS: 88 09:09:57 -109.663797 0.1790 BFGS: 89 09:09:57 -109.670287 0.1805 BFGS: 90 09:09:57 -109.676763 0.1819 BFGS: 91 09:09:57 -109.683328 0.1832 BFGS: 92 09:09:57 -109.690090 0.1843 BFGS: 93 09:09:57 -109.697158 0.1851 BFGS: 94 09:09:57 -109.704635 0.1857 BFGS: 95 09:09:57 -109.712621 0.1858 BFGS: 96 09:09:58 -109.721204 0.1854 BFGS: 97 09:09:58 -109.730457 0.1843 BFGS: 98 09:09:58 -109.740438 0.1823 BFGS: 99 09:09:58 -109.751183 0.1791 BFGS: 100 09:09:58 -109.762710 0.1744 BFGS: 101 09:09:58 -109.775010 0.1680 BFGS: 102 09:09:58 -109.788053 0.1595 BFGS: 103 09:09:58 -109.801784 0.1486 BFGS: 104 09:09:58 -109.816125 0.1485 BFGS: 105 09:09:59 -109.830987 0.1490 BFGS: 106 09:09:59 -109.846265 0.1487 BFGS: 107 09:09:59 -109.861848 0.1476 BFGS: 108 09:09:59 -109.877579 0.1450 BFGS: 109 09:09:59 -109.893132 0.1394 BFGS: 110 09:09:59 -109.903209 0.1306 BFGS: 111 09:09:59 -109.909082 0.1234 BFGS: 112 09:09:59 -109.914460 0.1164 BFGS: 113 09:09:59 -109.917898 0.1113 BFGS: 114 09:09:59 -109.919950 0.1088 BFGS: 115 09:10:00 -109.922502 0.1076 BFGS: 116 09:10:00 -109.929302 0.1063 BFGS: 117 09:10:00 -109.936388 0.1063 BFGS: 118 09:10:00 -109.942454 0.1067 BFGS: 119 09:10:00 -109.948187 0.1073 BFGS: 120 09:10:00 -109.953685 0.1080 BFGS: 121 09:10:00 -109.958940 0.1088 BFGS: 122 09:10:01 -109.963923 0.1096 BFGS: 123 09:10:01 -109.968604 0.1104 BFGS: 124 09:10:01 -109.972955 0.1112 BFGS: 125 09:10:01 -109.976958 0.1120 BFGS: 126 09:10:01 -109.980606 0.1127 BFGS: 127 09:10:01 -109.983900 0.1135 BFGS: 128 09:10:02 -109.986851 0.1142 BFGS: 129 09:10:02 -109.989487 0.1148 BFGS: 130 09:10:02 -109.991845 0.1154 BFGS: 131 09:10:02 -109.993979 0.1159 BFGS: 132 09:10:02 -109.995960 0.1163 BFGS: 133 09:10:02 -109.997874 0.1166 BFGS: 134 09:10:02 -109.999816 0.1169 BFGS: 135 09:10:02 -110.001878 0.1170 BFGS: 136 09:10:02 -110.004140 0.1170 BFGS: 137 09:10:02 -110.006659 0.1169 BFGS: 138 09:10:03 -110.009474 0.1167 BFGS: 139 09:10:03 -110.012603 0.1164 BFGS: 140 09:10:03 -110.016052 0.1160 BFGS: 141 09:10:03 -110.019816 0.1155 BFGS: 142 09:10:03 -110.023887 0.1149 BFGS: 143 09:10:03 -110.028251 0.1142 BFGS: 144 09:10:03 -110.032891 0.1135 BFGS: 145 09:10:03 -110.037792 0.1127 BFGS: 146 09:10:03 -110.042934 0.1118 BFGS: 147 09:10:03 -110.048299 0.1109 BFGS: 148 09:10:03 -110.053867 0.1099 BFGS: 149 09:10:03 -110.059618 0.1088 BFGS: 150 09:10:04 -110.065531 0.1077 BFGS: 151 09:10:04 -110.071585 0.1065 BFGS: 152 09:10:04 -110.077756 0.1053 BFGS: 153 09:10:04 -110.084024 0.1040 BFGS: 154 09:10:04 -110.090364 0.1026 BFGS: 155 09:10:04 -110.096755 0.1012 BFGS: 156 09:10:04 -110.103172 0.0997 BFGS: 157 09:10:04 -110.109594 0.0982 BFGS: 158 09:10:04 -110.115998 0.0966 BFGS: 159 09:10:04 -110.122363 0.0961 BFGS: 160 09:10:05 -110.128666 0.0956 BFGS: 161 09:10:05 -110.134889 0.0951 BFGS: 162 09:10:05 -110.141011 0.0945 BFGS: 163 09:10:05 -110.147016 0.0939 BFGS: 164 09:10:05 -110.152885 0.0933 BFGS: 165 09:10:05 -110.158528 0.0927 BFGS: 166 09:10:05 -110.163941 0.0920 BFGS: 167 09:10:05 -110.169120 0.0914 BFGS: 168 09:10:05 -110.174065 0.0907 BFGS: 169 09:10:05 -110.178775 0.0900 BFGS: 170 09:10:05 -110.183252 0.0893 BFGS: 171 09:10:05 -110.187498 0.0886 BFGS: 172 09:10:05 -110.191515 0.0879 BFGS: 173 09:10:05 -110.195310 0.0872 BFGS: 174 09:10:05 -110.198888 0.0865 BFGS: 175 09:10:05 -110.202254 0.0857 BFGS: 176 09:10:05 -110.205418 0.0850 BFGS: 177 09:10:05 -110.208388 0.0843 BFGS: 178 09:10:05 -110.211174 0.0835 BFGS: 179 09:10:05 -110.213787 0.0828 BFGS: 180 09:10:05 -110.216239 0.0820 BFGS: 181 09:10:05 -110.218545 0.0813 BFGS: 182 09:10:05 -110.220718 0.0805 BFGS: 183 09:10:05 -110.222776 0.0796 BFGS: 184 09:10:05 -110.224737 0.0788 BFGS: 185 09:10:05 -110.226622 0.0779 BFGS: 186 09:10:05 -110.228454 0.0770 BFGS: 187 09:10:05 -110.230260 0.0760 BFGS: 188 09:10:06 -110.232069 0.0751 BFGS: 189 09:10:06 -110.233912 0.0741 BFGS: 190 09:10:06 -110.235821 0.0731 BFGS: 191 09:10:06 -110.237828 0.0722 BFGS: 192 09:10:06 -110.239960 0.0712 BFGS: 193 09:10:06 -110.242242 0.0704 BFGS: 194 09:10:06 -110.244693 0.0695 BFGS: 195 09:10:06 -110.247322 0.0688 BFGS: 196 09:10:06 -110.250135 0.0682 BFGS: 197 09:10:06 -110.253125 0.0676 BFGS: 198 09:10:06 -110.256280 0.0672 BFGS: 199 09:10:06 -110.259487 0.0669 BFGS: 200 09:10:07 -110.262688 0.0668 BFGS: 201 09:10:07 -110.265865 0.0668 BFGS: 202 09:10:07 -110.269003 0.0669 BFGS: 203 09:10:07 -110.272088 0.0671 BFGS: 204 09:10:07 -110.275113 0.0675 BFGS: 205 09:10:07 -110.278073 0.0679 BFGS: 206 09:10:07 -110.280966 0.0684 BFGS: 207 09:10:07 -110.283795 0.0690 BFGS: 208 09:10:07 -110.286562 0.0696 BFGS: 209 09:10:07 -110.289273 0.0702 BFGS: 210 09:10:08 -110.291933 0.0709 BFGS: 211 09:10:08 -110.294550 0.0716 BFGS: 212 09:10:08 -110.297129 0.0724 BFGS: 213 09:10:08 -110.299676 0.0731 BFGS: 214 09:10:08 -110.302197 0.0739 BFGS: 215 09:10:08 -110.304695 0.0747 BFGS: 216 09:10:08 -110.307170 0.0754 BFGS: 217 09:10:08 -110.309621 0.0762 BFGS: 218 09:10:08 -110.312040 0.0769 BFGS: 219 09:10:09 -110.314415 0.0776 BFGS: 220 09:10:09 -110.316725 0.0783 BFGS: 221 09:10:09 -110.318937 0.0790 BFGS: 222 09:10:09 -110.321001 0.0795 BFGS: 223 09:10:09 -110.322832 0.0800 BFGS: 224 09:10:09 -110.324201 0.0801 BFGS: 225 09:10:09 -110.324821 0.0797 BFGS: 226 09:10:09 -110.326538 0.0782 BFGS: 227 09:10:09 -110.328098 0.0767 BFGS: 228 09:10:09 -110.329774 0.0753 BFGS: 229 09:10:09 -110.331679 0.0738 BFGS: 230 09:10:10 -110.333903 0.0721 BFGS: 231 09:10:10 -110.336551 0.0700 BFGS: 232 09:10:10 -110.339786 0.0675 BFGS: 233 09:10:10 -110.343946 0.0639 BFGS: 234 09:10:10 -110.348403 0.0596 BFGS: 235 09:10:10 -110.351746 0.0560 BFGS: 236 09:10:10 -110.354588 0.0531 BFGS: 237 09:10:10 -110.357200 0.0506 BFGS: 238 09:10:10 -110.359228 0.0488 BFGS: 239 09:10:10 -110.360929 0.0475 BFGS: 240 09:10:10 -110.362437 0.0463 BFGS: 241 09:10:11 -110.363806 0.0453 BFGS: 242 09:10:11 -110.365061 0.0444 BFGS: 243 09:10:11 -110.366214 0.0460 BFGS: 244 09:10:11 -110.367268 0.0476 BFGS: 245 09:10:11 -110.368225 0.0493 BFGS: 246 09:10:11 -110.369086 0.0510 BFGS: 247 09:10:11 -110.369852 0.0529 BFGS: 248 09:10:11 -110.370529 0.0549 BFGS: 249 09:10:11 -110.371136 0.0570 BFGS: 250 09:10:12 -110.371722 0.0594 BFGS: 251 09:10:12 -110.372368 0.0619 BFGS: 252 09:10:12 -110.373196 0.0640 BFGS: 253 09:10:12 -110.374340 0.0658 BFGS: 254 09:10:12 -110.375860 0.0672 BFGS: 255 09:10:12 -110.377778 0.0681 BFGS: 256 09:10:12 -110.380088 0.0685 BFGS: 257 09:10:12 -110.382770 0.0683 BFGS: 258 09:10:12 -110.385791 0.0677 BFGS: 259 09:10:13 -110.389080 0.0665 BFGS: 260 09:10:13 -110.392151 0.0650 BFGS: 261 09:10:13 -110.395108 0.0634 BFGS: 262 09:10:13 -110.398007 0.0615 BFGS: 263 09:10:13 -110.400884 0.0594 BFGS: 264 09:10:13 -110.403764 0.0572 BFGS: 265 09:10:13 -110.406663 0.0548 BFGS: 266 09:10:13 -110.409596 0.0523 BFGS: 267 09:10:13 -110.412572 0.0496 BFGS: 268 09:10:13 -110.415602 0.0467 BFGS: 269 09:10:13 -110.418692 0.0437 BFGS: 270 09:10:14 -110.421849 0.0406 BFGS: 271 09:10:14 -110.425013 0.0373 BFGS: 272 09:10:14 -110.427936 0.0342 BFGS: 273 09:10:14 -110.430641 0.0313 BFGS: 274 09:10:14 -110.433148 0.0287 BFGS: 275 09:10:14 -110.435477 0.0262 BFGS: 276 09:10:14 -110.437645 0.0239 BFGS: 277 09:10:15 -110.439667 0.0218 BFGS: 278 09:10:15 -110.441555 0.0211 BFGS: 279 09:10:15 -110.443319 0.0206 BFGS: 280 09:10:15 -110.444967 0.0201 BFGS: 281 09:10:15 -110.446504 0.0195 BFGS: 282 09:10:16 -110.447935 0.0189 BFGS: 283 09:10:16 -110.449264 0.0182 BFGS: 284 09:10:16 -110.450492 0.0175 BFGS: 285 09:10:16 -110.451620 0.0167 BFGS: 286 09:10:16 -110.452649 0.0159 BFGS: 287 09:10:17 -110.453577 0.0160 BFGS: 288 09:10:17 -110.454402 0.0163 BFGS: 289 09:10:17 -110.455123 0.0165 BFGS: 290 09:10:17 -110.455738 0.0167 BFGS: 291 09:10:17 -110.456245 0.0169 BFGS: 292 09:10:17 -110.456647 0.0170 BFGS: 293 09:10:18 -110.456951 0.0170 BFGS: 294 09:10:18 -110.457174 0.0167 BFGS: 295 09:10:18 -110.457331 0.0163 BFGS: 296 09:10:18 -110.457516 0.0152 BFGS: 297 09:10:18 -110.457604 0.0144 BFGS: 298 09:10:18 -110.457675 0.0136 BFGS: 299 09:10:18 -110.457760 0.0128 BFGS: 300 09:10:19 -110.457921 0.0116 BFGS: 301 09:10:19 -110.458222 0.0118 BFGS: 302 09:10:19 -110.458672 0.0125 BFGS: 303 09:10:19 -110.459188 0.0125 BFGS: 304 09:10:19 -110.459811 0.0121 BFGS: 305 09:10:19 -110.460543 0.0114 BFGS: 306 09:10:20 -110.461374 0.0105 BFGS: 307 09:10:20 -110.462265 0.0094 BFGS: 308 09:10:20 -110.463192 0.0082 BFGS: 309 09:10:20 -110.464149 0.0069 BFGS: 310 09:10:20 -110.465142 0.0057 BFGS: 311 09:10:21 -110.466211 0.0054 BFGS: 312 09:10:21 -110.467137 0.0070 BFGS: 313 09:10:21 -110.467808 0.0070 BFGS: 314 09:10:21 -110.468156 0.0050 BFGS: 315 09:10:21 -110.468335 0.0016 BFGS: 316 09:10:21 -110.468365 0.0011 BFGS: 317 09:10:21 -110.468379 0.0005 BFGS: 318 09:10:21 -110.468382 0.0004 BFGS: 319 09:10:21 -110.468383 0.0002 BFGS: 320 09:10:22 -110.468384 0.0001 BFGS: 321 09:10:22 -110.468384 0.0002 BFGS: 322 09:10:22 -110.468385 0.0002 BFGS: 323 09:10:22 -110.468388 0.0003 BFGS: 324 09:10:22 -110.468432 0.0009 BFGS: 325 09:10:23 -110.468664 0.0022 BFGS: 326 09:10:23 -110.469667 0.0054 BFGS: 327 09:10:23 -110.471730 0.0101 BFGS: 328 09:10:23 -110.474383 0.0140 BFGS: 329 09:10:23 -110.475586 0.0157 BFGS: 330 09:10:24 -110.476548 0.0147 BFGS: 331 09:10:24 -110.477565 0.0121 BFGS: 332 09:10:24 -110.478429 0.0082 BFGS: 333 09:10:24 -110.478983 0.0024 BFGS: 334 09:10:24 -110.479050 0.0012 BFGS: 335 09:10:24 -110.479077 0.0007 BFGS: 336 09:10:24 -110.479082 0.0002 BFGS: 337 09:10:24 -110.479083 0.0001 BFGS: 338 09:10:25 -110.479083 0.0001 BFGS: 339 09:10:25 -110.479083 0.0000 BFGS: 340 09:10:25 -110.479083 0.0000 BFGS: 341 09:10:25 -110.479083 0.0000 BFGS: 342 09:10:25 -110.479083 0.0000 BFGS: 343 09:10:25 -110.479083 0.0000 BFGS: 344 09:10:25 -110.479083 0.0000 BFGS: 345 09:10:25 -110.479083 0.0000 Minimization converged after 345 steps. Maximum force component: 1.5926884148147584e-09 eV/Angstrom Maximum stress component: 3.1134411277380836e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 9.65918976e-35] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 4.86774076e-35] [0.00000000e+00 1.70413120e-01 2.50000000e-01] [5.45365094e-37 8.29586880e-01 7.50000000e-01] [5.00000000e-01 6.70413120e-01 2.50000000e-01] [5.00000000e-01 3.29586880e-01 7.50000000e-01] [0.00000000e+00 6.32605514e-01 5.07150099e-01] [9.95790221e-37 3.67394486e-01 7.15009905e-03] [1.71243928e-36 6.32605514e-01 9.92849901e-01] [7.26921000e-38 3.67394486e-01 4.92849901e-01] [5.00000000e-01 1.32605514e-01 5.07150099e-01] [5.00000000e-01 8.67394486e-01 7.15009905e-03] [5.00000000e-01 1.32605514e-01 9.92849901e-01] [5.00000000e-01 8.67394486e-01 4.92849901e-01] [3.20772399e-01 1.01274529e-01 2.50000000e-01] [6.79227601e-01 8.98725471e-01 7.50000000e-01] [6.79227601e-01 1.01274529e-01 2.50000000e-01] [3.20772399e-01 8.98725471e-01 7.50000000e-01] [8.20772399e-01 6.01274529e-01 2.50000000e-01] [1.79227601e-01 3.98725471e-01 7.50000000e-01] [1.79227601e-01 6.01274529e-01 2.50000000e-01] [8.20772399e-01 3.98725471e-01 7.50000000e-01] [2.92386327e-01 6.71716630e-02 8.98098381e-01] [7.07613673e-01 9.32828337e-01 3.98098381e-01] [7.07613673e-01 6.71716630e-02 6.01901619e-01] [2.92386327e-01 9.32828337e-01 1.01901619e-01] [7.92386327e-01 5.67171663e-01 8.98098381e-01] [2.07613673e-01 4.32828337e-01 3.98098381e-01] [2.07613673e-01 5.67171663e-01 6.01901619e-01] [7.92386327e-01 4.32828337e-01 1.01901619e-01] [7.07613673e-01 9.32828337e-01 1.01901619e-01] [2.92386327e-01 6.71716630e-02 6.01901619e-01] [2.92386327e-01 9.32828337e-01 3.98098381e-01] [7.07613673e-01 6.71716630e-02 8.98098381e-01] [2.07613673e-01 4.32828337e-01 1.01901619e-01] [7.92386327e-01 5.67171663e-01 6.01901619e-01] [7.92386327e-01 4.32828337e-01 3.98098381e-01] [2.07613673e-01 5.67171663e-01 8.98098381e-01]] cellpar = Cell([[6.871780010829513, 3.528075675005323e-37, 0.0], [4.061593075522808e-37, 11.723183345197025, 0.0], [0.0, 0.0, 5.186701498700511]]) 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] [ 1.27051842e-30 -3.17898660e-30 1.27862064e-31] [ 1.69402456e-31 1.15599513e-30 1.59827580e-31] [-2.54103684e-31 4.76847990e-30 -6.39310319e-32] [-1.01641474e-30 1.15599513e-30 -1.91793096e-31] [ 3.38804912e-31 4.33498173e-30 1.91793096e-31] [-8.47012281e-32 -4.47948112e-30 1.59827580e-31] [-3.38804912e-31 -1.15599513e-30 0.00000000e+00] [ 2.54103684e-31 1.44499391e-30 0.00000000e+00] [-4.23506141e-32 7.92462116e-10 0.00000000e+00] [ 4.23506141e-32 -7.92462116e-10 7.99137898e-33] [-2.11753070e-32 7.92462116e-10 0.00000000e+00] [ 2.11753070e-32 -7.92462116e-10 -7.99137898e-33] [ 4.94671299e-47 1.42779501e-09 4.39522523e-12] [-4.23506141e-32 -1.42779501e-09 4.39522523e-12] [ 4.94671299e-47 1.42779501e-09 -4.39522523e-12] [-4.94671299e-47 -1.42779501e-09 -4.39522523e-12] [ 4.94671299e-47 1.42779501e-09 4.39522523e-12] [-4.23506141e-32 -1.42779501e-09 4.39522523e-12] [ 4.94671299e-47 1.42779501e-09 -4.39522523e-12] [-2.11753070e-32 -1.42779501e-09 -4.39522523e-12] [-1.53766974e-10 1.59268841e-09 0.00000000e+00] [ 1.53766974e-10 -1.59268841e-09 0.00000000e+00] [ 1.53766974e-10 1.59268841e-09 0.00000000e+00] [-1.53766974e-10 -1.59268841e-09 -1.59827580e-32] [-1.53766974e-10 1.59268841e-09 0.00000000e+00] [ 1.53766974e-10 -1.59268841e-09 1.59827580e-32] [ 1.53766974e-10 1.59268841e-09 0.00000000e+00] [-1.53766974e-10 -1.59268841e-09 1.59827580e-32] [-5.51076464e-10 5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 -5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 5.05147496e-10 8.37263959e-10] [-5.51076464e-10 -5.05147496e-10 8.37263959e-10] [-5.51076464e-10 5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 -5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 5.05147496e-10 8.37263959e-10] [-5.51076464e-10 -5.05147496e-10 8.37263959e-10] [ 5.51076464e-10 -5.05147496e-10 8.37263959e-10] [-5.51076464e-10 5.05147496e-10 8.37263959e-10] [-5.51076464e-10 -5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 -5.05147496e-10 8.37263959e-10] [-5.51076464e-10 5.05147496e-10 8.37263959e-10] [-5.51076464e-10 -5.05147496e-10 -8.37263959e-10] [ 5.51076464e-10 5.05147496e-10 -8.37263959e-10]] stress = [3.11344113e-10 2.14277719e-10 2.17542859e-10 0.00000000e+00 0.00000000e+00 3.82512528e-35] energy per atom = -2.3016475591499646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0