element(s): ['Al', 'Fe'] AFLOW prototype label: A9B2_aP22_1_18a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5141', '1.153884', '0.75695027', '99.1155', '91.386', '89.486', '0.49375744', '0.48868791', '0.99985497', '0.65759656', '0.57632047', '0.43224299', '0.16442878', '0.91522871', '0.56973292', '0.34412413', '0.43595395', '0.55522107', '0.84507538', '0.073535212', '0.44355595', '0.17389212', '0.39497488', '0.13979233', '0.67323846', '0.087582892', '0.85781402', '0.81386603', '0.59014259', '0.86573511', '0.31879925', '0.91585651', '0.12934813', '0.82646388', '0.33096169', '0.16869271', '0.33456934', '0.17653304', '0.80620145', '0.16532057', '0.65986446', '0.84848736', '0.66546808', '0.83434182', '0.168564', '0.51754512', '0.17647158', '0.28844746', '0.015981209', '0.33295286', '0.70323732', '0.49123771', '0.81367711', '0.71674221', '0.98111128', '0.67044078', '0.29142263', '0.0034020527', '0.029084486', '0.0035857201', '0.32713208', '0.67071275', '0.32561321', '0.83692395', '0.83234163', '0.66354551', '0.6722935', '0.33414815', '0.65550381', '0.1777731', '0.16018653', '0.36765914'] model name: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.49375744 0.48868791 0.99985497] [0.65759656 0.57632047 0.43224299] [0.16442878 0.91522871 0.56973292] [0.34412413 0.43595395 0.55522107] [0.84507538 0.07353521 0.44355595] [0.17389212 0.39497488 0.13979233] [0.67323846 0.08758289 0.85781402] [0.81386603 0.59014259 0.86573511] [0.31879925 0.91585651 0.12934813] [0.82646388 0.33096169 0.16869271] [0.33456934 0.17653304 0.80620145] [0.16532057 0.65986446 0.84848736] [0.66546808 0.83434182 0.168564 ] [0.51754512 0.17647158 0.28844746] [0.01598121 0.33295286 0.70323732] [0.49123771 0.81367711 0.71674221] [0.98111128 0.67044078 0.29142263] [0.00340205 0.02908449 0.00358572] [0.32713208 0.67071275 0.32561321] [0.83692395 0.83234163 0.66354551] [0.6722935 0.33414815 0.65550381] [0.1777731 0.16018653 0.36765914]] spacegroup = 1 cell = [[7.5141, 0, 0], [0.077781048820839, 8.670051111063, 0], [-0.13757596190832, -0.89989278813219, 5.6144754576516]] ========================================= Step Time Energy fmax BFGS: 0 17:08:42 -74.514092 0.7971 BFGS: 1 17:08:42 -74.550462 0.7898 BFGS: 2 17:08:42 -74.685770 0.7541 BFGS: 3 17:08:42 -74.790783 0.7144 BFGS: 4 17:08:42 -74.872298 0.6717 BFGS: 5 17:08:42 -74.936586 0.6270 BFGS: 6 17:08:42 -74.989299 0.5812 BFGS: 7 17:08:42 -75.035176 0.5354 BFGS: 8 17:08:42 -75.077728 0.4901 BFGS: 9 17:08:42 -75.119143 0.4988 BFGS: 10 17:08:42 -75.160444 0.4984 BFGS: 11 17:08:42 -75.201828 0.4790 BFGS: 12 17:08:42 -75.242992 0.4420 BFGS: 13 17:08:42 -75.283308 0.3985 BFGS: 14 17:08:42 -75.321912 0.3736 BFGS: 15 17:08:42 -75.357725 0.3348 BFGS: 16 17:08:42 -75.389447 0.2766 BFGS: 17 17:08:42 -75.415562 0.2554 BFGS: 18 17:08:42 -75.430982 0.2526 BFGS: 19 17:08:42 -75.445709 0.2055 BFGS: 20 17:08:42 -75.461954 0.1801 BFGS: 21 17:08:42 -75.475317 0.1869 BFGS: 22 17:08:42 -75.489535 0.1933 BFGS: 23 17:08:42 -75.504275 0.2297 BFGS: 24 17:08:42 -75.517512 0.2816 BFGS: 25 17:08:42 -75.531686 0.3146 BFGS: 26 17:08:42 -75.548140 0.3298 BFGS: 27 17:08:42 -75.567017 0.3319 BFGS: 28 17:08:42 -75.588369 0.3234 BFGS: 29 17:08:42 -75.611955 0.3049 BFGS: 30 17:08:42 -75.637676 0.3071 BFGS: 31 17:08:42 -75.665703 0.3627 BFGS: 32 17:08:42 -75.696257 0.4066 BFGS: 33 17:08:42 -75.729375 0.4330 BFGS: 34 17:08:42 -75.763796 0.4612 BFGS: 35 17:08:42 -75.798252 0.4997 BFGS: 36 17:08:42 -75.832484 0.5287 BFGS: 37 17:08:42 -75.868076 0.5470 BFGS: 38 17:08:42 -75.905727 0.5483 BFGS: 39 17:08:42 -75.947545 0.5221 BFGS: 40 17:08:42 -75.998150 0.4397 BFGS: 41 17:08:42 -76.037466 0.3311 BFGS: 42 17:08:42 -76.076459 0.3376 BFGS: 43 17:08:42 -76.102027 0.2925 BFGS: 44 17:08:42 -76.120728 0.2944 BFGS: 45 17:08:42 -76.147432 0.3091 BFGS: 46 17:08:42 -76.175152 0.3587 BFGS: 47 17:08:42 -76.196400 0.4595 BFGS: 48 17:08:42 -76.218459 0.4977 BFGS: 49 17:08:42 -76.240815 0.5076 BFGS: 50 17:08:43 -76.264758 0.4948 BFGS: 51 17:08:43 -76.289706 0.4689 BFGS: 52 17:08:43 -76.316054 0.4315 BFGS: 53 17:08:43 -76.343585 0.3871 BFGS: 54 17:08:43 -76.372397 0.3661 BFGS: 55 17:08:43 -76.402126 0.3893 BFGS: 56 17:08:43 -76.432231 0.4133 BFGS: 57 17:08:43 -76.462988 0.4300 BFGS: 58 17:08:43 -76.495851 0.4326 BFGS: 59 17:08:43 -76.533791 0.4171 BFGS: 60 17:08:43 -76.576114 0.3955 BFGS: 61 17:08:43 -76.617959 0.4820 BFGS: 62 17:08:43 -76.663666 0.4610 BFGS: 63 17:08:43 -76.713658 0.4054 BFGS: 64 17:08:43 -76.753644 0.4071 BFGS: 65 17:08:43 -76.795128 0.3955 BFGS: 66 17:08:43 -76.828452 0.3701 BFGS: 67 17:08:43 -76.856120 0.3838 BFGS: 68 17:08:43 -76.882288 0.3482 BFGS: 69 17:08:43 -76.910588 0.2826 BFGS: 70 17:08:43 -76.939459 0.2882 BFGS: 71 17:08:43 -76.959253 0.2609 BFGS: 72 17:08:43 -76.977304 0.2035 BFGS: 73 17:08:43 -76.984612 0.1394 BFGS: 74 17:08:43 -76.991858 0.1262 BFGS: 75 17:08:43 -76.999285 0.1359 BFGS: 76 17:08:43 -77.005347 0.1681 BFGS: 77 17:08:43 -77.009497 0.1554 BFGS: 78 17:08:43 -77.013647 0.1188 BFGS: 79 17:08:43 -77.018744 0.1003 BFGS: 80 17:08:43 -77.023335 0.1032 BFGS: 81 17:08:43 -77.026375 0.1274 BFGS: 82 17:08:43 -77.028494 0.1152 BFGS: 83 17:08:43 -77.031005 0.0829 BFGS: 84 17:08:43 -77.034124 0.0810 BFGS: 85 17:08:43 -77.036852 0.0727 BFGS: 86 17:08:43 -77.038598 0.0784 BFGS: 87 17:08:43 -77.039909 0.0709 BFGS: 88 17:08:43 -77.041492 0.0647 BFGS: 89 17:08:43 -77.043418 0.0668 BFGS: 90 17:08:43 -77.045037 0.0776 BFGS: 91 17:08:43 -77.046069 0.0681 BFGS: 92 17:08:43 -77.046874 0.0626 BFGS: 93 17:08:43 -77.047853 0.0662 BFGS: 94 17:08:43 -77.048965 0.0585 BFGS: 95 17:08:43 -77.049830 0.0665 BFGS: 96 17:08:43 -77.050364 0.0540 BFGS: 97 17:08:43 -77.050789 0.0455 BFGS: 98 17:08:43 -77.051283 0.0454 BFGS: 99 17:08:43 -77.051777 0.0343 BFGS: 100 17:08:43 -77.052114 0.0340 BFGS: 101 17:08:43 -77.052314 0.0256 BFGS: 102 17:08:43 -77.052494 0.0271 BFGS: 103 17:08:43 -77.052704 0.0259 BFGS: 104 17:08:43 -77.052897 0.0228 BFGS: 105 17:08:43 -77.053027 0.0209 BFGS: 106 17:08:43 -77.053120 0.0198 BFGS: 107 17:08:43 -77.053218 0.0205 BFGS: 108 17:08:43 -77.053324 0.0194 BFGS: 109 17:08:43 -77.053412 0.0181 BFGS: 110 17:08:43 -77.053476 0.0174 BFGS: 111 17:08:43 -77.053537 0.0157 BFGS: 112 17:08:43 -77.053606 0.0126 BFGS: 113 17:08:43 -77.053667 0.0120 BFGS: 114 17:08:43 -77.053706 0.0097 BFGS: 115 17:08:43 -77.053732 0.0095 BFGS: 116 17:08:43 -77.053762 0.0099 BFGS: 117 17:08:43 -77.053801 0.0096 BFGS: 118 17:08:43 -77.053837 0.0086 BFGS: 119 17:08:43 -77.053861 0.0087 BFGS: 120 17:08:43 -77.053878 0.0071 BFGS: 121 17:08:43 -77.053896 0.0067 BFGS: 122 17:08:43 -77.053913 0.0063 BFGS: 123 17:08:43 -77.053925 0.0055 BFGS: 124 17:08:43 -77.053933 0.0057 BFGS: 125 17:08:43 -77.053942 0.0056 BFGS: 126 17:08:43 -77.053953 0.0057 BFGS: 127 17:08:43 -77.053966 0.0050 BFGS: 128 17:08:43 -77.053975 0.0061 BFGS: 129 17:08:43 -77.053982 0.0052 BFGS: 130 17:08:43 -77.053989 0.0040 BFGS: 131 17:08:43 -77.053998 0.0040 BFGS: 132 17:08:43 -77.054005 0.0043 BFGS: 133 17:08:43 -77.054009 0.0046 BFGS: 134 17:08:43 -77.054013 0.0040 BFGS: 135 17:08:43 -77.054016 0.0039 BFGS: 136 17:08:43 -77.054020 0.0032 BFGS: 137 17:08:43 -77.054024 0.0040 BFGS: 138 17:08:43 -77.054027 0.0044 BFGS: 139 17:08:43 -77.054031 0.0040 BFGS: 140 17:08:43 -77.054037 0.0050 BFGS: 141 17:08:43 -77.054044 0.0051 BFGS: 142 17:08:43 -77.054049 0.0041 BFGS: 143 17:08:43 -77.054053 0.0038 BFGS: 144 17:08:43 -77.054057 0.0033 BFGS: 145 17:08:43 -77.054061 0.0029 BFGS: 146 17:08:43 -77.054065 0.0029 BFGS: 147 17:08:43 -77.054067 0.0028 BFGS: 148 17:08:43 -77.054069 0.0022 BFGS: 149 17:08:43 -77.054070 0.0017 BFGS: 150 17:08:43 -77.054072 0.0013 BFGS: 151 17:08:43 -77.054073 0.0012 BFGS: 152 17:08:43 -77.054073 0.0011 BFGS: 153 17:08:43 -77.054073 0.0009 BFGS: 154 17:08:43 -77.054074 0.0008 BFGS: 155 17:08:43 -77.054074 0.0008 BFGS: 156 17:08:43 -77.054074 0.0008 BFGS: 157 17:08:43 -77.054074 0.0006 BFGS: 158 17:08:43 -77.054074 0.0005 BFGS: 159 17:08:43 -77.054074 0.0004 BFGS: 160 17:08:43 -77.054074 0.0005 BFGS: 161 17:08:43 -77.054074 0.0005 BFGS: 162 17:08:43 -77.054074 0.0003 BFGS: 163 17:08:43 -77.054074 0.0003 BFGS: 164 17:08:43 -77.054074 0.0004 BFGS: 165 17:08:43 -77.054075 0.0003 BFGS: 166 17:08:43 -77.054075 0.0003 BFGS: 167 17:08:43 -77.054075 0.0002 BFGS: 168 17:08:43 -77.054075 0.0002 BFGS: 169 17:08:43 -77.054075 0.0003 BFGS: 170 17:08:43 -77.054075 0.0003 BFGS: 171 17:08:43 -77.054075 0.0002 BFGS: 172 17:08:44 -77.054075 0.0002 BFGS: 173 17:08:44 -77.054075 0.0002 BFGS: 174 17:08:44 -77.054075 0.0002 BFGS: 175 17:08:44 -77.054075 0.0001 BFGS: 176 17:08:44 -77.054075 0.0001 BFGS: 177 17:08:44 -77.054075 0.0001 BFGS: 178 17:08:44 -77.054075 0.0001 BFGS: 179 17:08:44 -77.054075 0.0001 BFGS: 180 17:08:44 -77.054075 0.0001 BFGS: 181 17:08:44 -77.054075 0.0001 BFGS: 182 17:08:44 -77.054075 0.0001 BFGS: 183 17:08:44 -77.054075 0.0001 BFGS: 184 17:08:44 -77.054075 0.0000 BFGS: 185 17:08:44 -77.054075 0.0000 BFGS: 186 17:08:44 -77.054075 0.0000 BFGS: 187 17:08:44 -77.054075 0.0000 BFGS: 188 17:08:44 -77.054075 0.0000 BFGS: 189 17:08:44 -77.054075 0.0000 BFGS: 190 17:08:44 -77.054075 0.0000 BFGS: 191 17:08:44 -77.054075 0.0000 BFGS: 192 17:08:44 -77.054075 0.0000 BFGS: 193 17:08:44 -77.054075 0.0000 BFGS: 194 17:08:44 -77.054075 0.0000 BFGS: 195 17:08:44 -77.054075 0.0000 BFGS: 196 17:08:44 -77.054075 0.0000 BFGS: 197 17:08:44 -77.054075 0.0000 BFGS: 198 17:08:44 -77.054075 0.0000 BFGS: 199 17:08:44 -77.054075 0.0000 BFGS: 200 17:08:44 -77.054075 0.0000 BFGS: 201 17:08:44 -77.054075 0.0000 BFGS: 202 17:08:44 -77.054075 0.0000 BFGS: 203 17:08:44 -77.054075 0.0000 BFGS: 204 17:08:44 -77.054075 0.0000 BFGS: 205 17:08:44 -77.054075 0.0000 BFGS: 206 17:08:44 -77.054075 0.0000 BFGS: 207 17:08:44 -77.054075 0.0000 BFGS: 208 17:08:44 -77.054075 0.0000 BFGS: 209 17:08:44 -77.054075 0.0000 BFGS: 210 17:08:44 -77.054075 0.0000 BFGS: 211 17:08:44 -77.054075 0.0000 BFGS: 212 17:08:44 -77.054075 0.0000 BFGS: 213 17:08:44 -77.054075 0.0000 BFGS: 214 17:08:44 -77.054075 0.0000 BFGS: 215 17:08:44 -77.054075 0.0000 BFGS: 216 17:08:44 -77.054075 0.0000 BFGS: 217 17:08:44 -77.054075 0.0000 BFGS: 218 17:08:44 -77.054075 0.0000 BFGS: 219 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17:08:45 -77.054075 0.0000 BFGS: 247 17:08:45 -77.054075 0.0000 BFGS: 248 17:08:45 -77.054075 0.0000 BFGS: 249 17:08:45 -77.054075 0.0000 BFGS: 250 17:08:45 -77.054075 0.0000 BFGS: 251 17:08:45 -77.054075 0.0000 BFGS: 252 17:08:45 -77.054075 0.0000 BFGS: 253 17:08:45 -77.054075 0.0000 BFGS: 254 17:08:45 -77.054075 0.0000 BFGS: 255 17:08:45 -77.054075 0.0000 BFGS: 256 17:08:45 -77.054075 0.0000 BFGS: 257 17:08:45 -77.054075 0.0000 BFGS: 258 17:08:45 -77.054075 0.0000 BFGS: 259 17:08:45 -77.054075 0.0000 BFGS: 260 17:08:45 -77.054075 0.0000 BFGS: 261 17:08:45 -77.054075 0.0000 BFGS: 262 17:08:45 -77.054075 0.0000 BFGS: 263 17:08:45 -77.054075 0.0000 BFGS: 264 17:08:45 -77.054075 0.0000 BFGS: 265 17:08:45 -77.054075 0.0000 BFGS: 266 17:08:45 -77.054075 0.0000 BFGS: 267 17:08:45 -77.054075 0.0000 BFGS: 268 17:08:45 -77.054075 0.0000 BFGS: 269 17:08:45 -77.054075 0.0000 BFGS: 270 17:08:45 -77.054075 0.0000 BFGS: 271 17:08:45 -77.054075 0.0000 BFGS: 272 17:08:45 -77.054075 0.0000 BFGS: 273 17:08:45 -77.054075 0.0000 BFGS: 274 17:08:45 -77.054075 0.0000 BFGS: 275 17:08:45 -77.054075 0.0000 BFGS: 276 17:08:45 -77.054075 0.0000 BFGS: 277 17:08:45 -77.054075 0.0000 BFGS: 278 17:08:45 -77.054075 0.0000 BFGS: 279 17:08:45 -77.054075 0.0000 BFGS: 280 17:08:45 -77.054075 0.0000 BFGS: 281 17:08:45 -77.054075 0.0000 BFGS: 282 17:08:45 -77.054075 0.0000 BFGS: 283 17:08:45 -77.054075 0.0000 BFGS: 284 17:08:45 -77.054075 0.0000 BFGS: 285 17:08:45 -77.054075 0.0000 BFGS: 286 17:08:45 -77.054075 0.0000 BFGS: 287 17:08:45 -77.054075 0.0000 BFGS: 288 17:08:45 -77.054075 0.0000 BFGS: 289 17:08:45 -77.054075 0.0000 BFGS: 290 17:08:45 -77.054075 0.0000 BFGS: 291 17:08:45 -77.054075 0.0000 BFGS: 292 17:08:45 -77.054075 0.0000 BFGS: 293 17:08:45 -77.054075 0.0000 BFGS: 294 17:08:45 -77.054075 0.0000 BFGS: 295 17:08:45 -77.054075 0.0000 BFGS: 296 17:08:45 -77.054075 0.0000 BFGS: 297 17:08:45 -77.054075 0.0000 BFGS: 298 17:08:45 -77.054075 0.0000 BFGS: 299 17:08:45 -77.054075 0.0000 BFGS: 300 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17:08:50 -77.054075 0.0000 BFGS: 733 17:08:50 -77.054075 0.0000 BFGS: 734 17:08:50 -77.054075 0.0000 BFGS: 735 17:08:50 -77.054075 0.0000 BFGS: 736 17:08:50 -77.054075 0.0000 BFGS: 737 17:08:50 -77.054075 0.0000 BFGS: 738 17:08:50 -77.054075 0.0000 BFGS: 739 17:08:50 -77.054075 0.0000 BFGS: 740 17:08:50 -77.054075 0.0000 BFGS: 741 17:08:50 -77.054075 0.0000 BFGS: 742 17:08:50 -77.054075 0.0000 BFGS: 743 17:08:50 -77.054075 0.0000 BFGS: 744 17:08:50 -77.054075 0.0000 BFGS: 745 17:08:50 -77.054075 0.0000 BFGS: 746 17:08:50 -77.054075 0.0000 BFGS: 747 17:08:50 -77.054075 0.0000 BFGS: 748 17:08:50 -77.054075 0.0000 BFGS: 749 17:08:50 -77.054075 0.0000 BFGS: 750 17:08:50 -77.054075 0.0000 BFGS: 751 17:08:50 -77.054075 0.0000 BFGS: 752 17:08:50 -77.054075 0.0000 BFGS: 753 17:08:51 -77.054075 0.0000 BFGS: 754 17:08:51 -77.054075 0.0000 BFGS: 755 17:08:51 -77.054075 0.0000 BFGS: 756 17:08:51 -77.054075 0.0000 BFGS: 757 17:08:51 -77.054075 0.0000 BFGS: 758 17:08:51 -77.054075 0.0000 BFGS: 759 17:08:51 -77.054075 0.0000 BFGS: 760 17:08:51 -77.054075 0.0000 BFGS: 761 17:08:51 -77.054075 0.0000 BFGS: 762 17:08:51 -77.054075 0.0000 BFGS: 763 17:08:51 -77.054075 0.0000 Minimization converged after 763 steps. Maximum force component: 3.372811132815179e-09 eV/Angstrom Maximum stress component: 5.754459351976831e-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', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.49127058 0.41220114 0.03751181] [0.70615569 0.56311825 0.41781562] [0.27200016 0.93662865 0.54474439] [0.36791933 0.43398906 0.54331856] [0.90398115 0.08048478 0.53497048] [0.1340053 0.46167937 0.12007238] [0.60028187 0.05465086 0.82127375] [0.80042771 0.57269698 0.93865827] [0.31920647 0.93765316 0.05997262] [0.83540558 0.28140246 0.12776114] [0.23250202 0.20067932 0.82717888] [0.12703712 0.69713702 0.80706801] [0.66184767 0.85509389 0.23806214] [0.51941383 0.1534177 0.33008306] [0.0085797 0.40657757 0.59739486] [0.48912965 0.71292278 0.77465955] [0.01578168 0.74134271 0.31546987] [0.97031536 0.993505 0.02519097] [0.37540209 0.67685494 0.26817466] [0.80340052 0.81492995 0.69651949] [0.69298858 0.31971929 0.66074089] [0.17294796 0.19331514 0.3143586 ]] cellpar = Cell([[7.326627937797672, 0.04168935073668, -0.03188623389106922], [0.12291191543864179, 8.565879924604088, 0.37659417980431054], [-0.16457602642375552, -0.6662713623683516, 5.1278189158012]]) forces = [[ 2.12393772e-09 3.71011017e-10 -5.61568059e-10] [ 3.82640690e-11 -5.92046395e-10 1.33633077e-09] [-2.86149980e-09 -7.91812298e-10 -6.80818955e-10] [ 1.76896983e-09 -1.32732402e-09 5.29693053e-10] [-7.08998533e-10 -1.14758490e-09 -2.88258993e-09] [ 2.98379677e-09 6.03488312e-10 2.75829530e-10] [ 1.86531940e-09 5.41357268e-10 2.73912930e-09] [ 8.93535679e-10 1.30131828e-10 3.90291860e-10] [-8.89989887e-11 5.65652177e-10 -1.41289952e-10] [ 2.26092168e-09 2.01565489e-09 1.90733499e-09] [ 3.03892777e-09 2.79029681e-11 -1.74289026e-09] [-2.74234232e-09 1.76830813e-09 -1.36950680e-09] [-2.26937880e-09 -1.83017380e-09 -7.06794780e-10] [-4.13015577e-10 1.94632841e-09 -9.79001853e-10] [ 1.94085568e-09 -1.52415543e-09 2.15140184e-09] [-1.02816751e-09 -3.37281113e-09 2.10290782e-09] [-3.26469120e-09 9.45155315e-10 -1.92551275e-09] [-1.00574361e-10 3.33653107e-09 -2.56994387e-09] [-2.83590620e-09 9.35726783e-11 1.47786458e-09] [-2.67969015e-09 3.06842878e-10 -5.57847517e-10] [ 2.52048048e-09 -1.78366308e-09 6.43688087e-10] [-4.41745806e-10 -2.82365608e-10 5.63292996e-10]] stress = [-2.40008572e-10 -3.24044739e-10 5.75445935e-10 9.78506039e-11 2.42518676e-10 1.19969077e-10] energy per atom = -3.5024579410569405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0