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 16:02:58 -74.514092 0.797137 BFGS: 1 16:02:58 -74.550462 0.789771 BFGS: 2 16:02:58 -74.685770 0.754134 BFGS: 3 16:02:58 -74.790783 0.714398 BFGS: 4 16:02:58 -74.872298 0.671663 BFGS: 5 16:02:59 -74.936586 0.626972 BFGS: 6 16:02:59 -74.989299 0.581249 BFGS: 7 16:02:59 -75.035176 0.535367 BFGS: 8 16:02:59 -75.077728 0.490071 BFGS: 9 16:02:59 -75.119143 0.498843 BFGS: 10 16:02:59 -75.160444 0.498355 BFGS: 11 16:02:59 -75.201828 0.479001 BFGS: 12 16:02:59 -75.242992 0.442034 BFGS: 13 16:02:59 -75.283308 0.398499 BFGS: 14 16:02:59 -75.321912 0.373588 BFGS: 15 16:02:59 -75.357725 0.334824 BFGS: 16 16:02:59 -75.389447 0.276646 BFGS: 17 16:02:59 -75.415562 0.255413 BFGS: 18 16:02:59 -75.430982 0.252649 BFGS: 19 16:02:59 -75.445709 0.205538 BFGS: 20 16:02:59 -75.461954 0.180120 BFGS: 21 16:02:59 -75.475317 0.186918 BFGS: 22 16:02:59 -75.489535 0.193278 BFGS: 23 16:03:00 -75.504275 0.229682 BFGS: 24 16:03:00 -75.517512 0.281575 BFGS: 25 16:03:00 -75.531686 0.314633 BFGS: 26 16:03:00 -75.548140 0.329791 BFGS: 27 16:03:00 -75.567017 0.331895 BFGS: 28 16:03:00 -75.588369 0.323395 BFGS: 29 16:03:00 -75.611955 0.304852 BFGS: 30 16:03:00 -75.637676 0.307132 BFGS: 31 16:03:00 -75.665703 0.362675 BFGS: 32 16:03:00 -75.696257 0.406601 BFGS: 33 16:03:00 -75.729375 0.432955 BFGS: 34 16:03:00 -75.763796 0.461157 BFGS: 35 16:03:00 -75.798252 0.499677 BFGS: 36 16:03:00 -75.832484 0.528714 BFGS: 37 16:03:00 -75.868076 0.546989 BFGS: 38 16:03:00 -75.905727 0.548338 BFGS: 39 16:03:00 -75.947545 0.522071 BFGS: 40 16:03:00 -75.998150 0.439709 BFGS: 41 16:03:00 -76.037466 0.331116 BFGS: 42 16:03:00 -76.076459 0.337590 BFGS: 43 16:03:00 -76.102027 0.292491 BFGS: 44 16:03:00 -76.120728 0.294421 BFGS: 45 16:03:00 -76.147432 0.309128 BFGS: 46 16:03:00 -76.175152 0.358671 BFGS: 47 16:03:00 -76.196400 0.459520 BFGS: 48 16:03:00 -76.218459 0.497709 BFGS: 49 16:03:00 -76.240815 0.507619 BFGS: 50 16:03:00 -76.264758 0.494754 BFGS: 51 16:03:00 -76.289706 0.468870 BFGS: 52 16:03:00 -76.316054 0.431490 BFGS: 53 16:03:00 -76.343585 0.387131 BFGS: 54 16:03:00 -76.372397 0.366058 BFGS: 55 16:03:01 -76.402126 0.389288 BFGS: 56 16:03:01 -76.432231 0.413306 BFGS: 57 16:03:01 -76.462988 0.430018 BFGS: 58 16:03:01 -76.495851 0.432582 BFGS: 59 16:03:01 -76.533791 0.417077 BFGS: 60 16:03:01 -76.576114 0.395504 BFGS: 61 16:03:01 -76.617959 0.482014 BFGS: 62 16:03:01 -76.663666 0.461035 BFGS: 63 16:03:01 -76.713658 0.405367 BFGS: 64 16:03:01 -76.753644 0.407105 BFGS: 65 16:03:01 -76.795128 0.395528 BFGS: 66 16:03:01 -76.828452 0.370088 BFGS: 67 16:03:01 -76.856120 0.383771 BFGS: 68 16:03:01 -76.882288 0.348223 BFGS: 69 16:03:01 -76.910588 0.282564 BFGS: 70 16:03:01 -76.939459 0.288248 BFGS: 71 16:03:01 -76.959253 0.260896 BFGS: 72 16:03:01 -76.977304 0.203467 BFGS: 73 16:03:01 -76.984612 0.139358 BFGS: 74 16:03:01 -76.991858 0.126155 BFGS: 75 16:03:01 -76.999285 0.135919 BFGS: 76 16:03:01 -77.005347 0.168112 BFGS: 77 16:03:01 -77.009497 0.155404 BFGS: 78 16:03:01 -77.013647 0.118767 BFGS: 79 16:03:01 -77.018744 0.100329 BFGS: 80 16:03:01 -77.023335 0.103199 BFGS: 81 16:03:01 -77.026375 0.127373 BFGS: 82 16:03:01 -77.028494 0.115176 BFGS: 83 16:03:01 -77.031005 0.082898 BFGS: 84 16:03:01 -77.034124 0.080959 BFGS: 85 16:03:01 -77.036852 0.072692 BFGS: 86 16:03:01 -77.038598 0.078431 BFGS: 87 16:03:01 -77.039909 0.070944 BFGS: 88 16:03:01 -77.041492 0.064666 BFGS: 89 16:03:01 -77.043418 0.066787 BFGS: 90 16:03:01 -77.045037 0.077643 BFGS: 91 16:03:01 -77.046069 0.068100 BFGS: 92 16:03:01 -77.046874 0.062592 BFGS: 93 16:03:01 -77.047853 0.066157 BFGS: 94 16:03:02 -77.048965 0.058503 BFGS: 95 16:03:02 -77.049830 0.066504 BFGS: 96 16:03:02 -77.050364 0.054005 BFGS: 97 16:03:02 -77.050789 0.045541 BFGS: 98 16:03:02 -77.051283 0.045434 BFGS: 99 16:03:02 -77.051777 0.034312 BFGS: 100 16:03:02 -77.052114 0.034044 BFGS: 101 16:03:02 -77.052314 0.025621 BFGS: 102 16:03:02 -77.052494 0.027051 BFGS: 103 16:03:02 -77.052704 0.025934 BFGS: 104 16:03:02 -77.052897 0.022809 BFGS: 105 16:03:02 -77.053027 0.020887 BFGS: 106 16:03:02 -77.053120 0.019757 BFGS: 107 16:03:02 -77.053218 0.020533 BFGS: 108 16:03:02 -77.053324 0.019401 BFGS: 109 16:03:02 -77.053412 0.018077 BFGS: 110 16:03:02 -77.053476 0.017414 BFGS: 111 16:03:02 -77.053537 0.015652 BFGS: 112 16:03:02 -77.053606 0.012650 BFGS: 113 16:03:02 -77.053667 0.012023 BFGS: 114 16:03:02 -77.053706 0.009709 BFGS: 115 16:03:03 -77.053732 0.009483 BFGS: 116 16:03:03 -77.053762 0.009937 BFGS: 117 16:03:03 -77.053801 0.009636 BFGS: 118 16:03:03 -77.053837 0.008595 BFGS: 119 16:03:03 -77.053861 0.008677 BFGS: 120 16:03:03 -77.053878 0.007135 BFGS: 121 16:03:03 -77.053896 0.006703 BFGS: 122 16:03:03 -77.053913 0.006252 BFGS: 123 16:03:03 -77.053925 0.005451 BFGS: 124 16:03:03 -77.053933 0.005745 BFGS: 125 16:03:03 -77.053942 0.005628 BFGS: 126 16:03:03 -77.053953 0.005747 BFGS: 127 16:03:03 -77.053966 0.005004 BFGS: 128 16:03:03 -77.053975 0.006108 BFGS: 129 16:03:03 -77.053982 0.005164 BFGS: 130 16:03:03 -77.053989 0.004013 BFGS: 131 16:03:03 -77.053998 0.003983 BFGS: 132 16:03:03 -77.054005 0.004330 BFGS: 133 16:03:03 -77.054009 0.004644 BFGS: 134 16:03:03 -77.054013 0.004002 BFGS: 135 16:03:03 -77.054016 0.003865 BFGS: 136 16:03:03 -77.054020 0.003201 BFGS: 137 16:03:03 -77.054024 0.004021 BFGS: 138 16:03:03 -77.054027 0.004365 BFGS: 139 16:03:03 -77.054031 0.004022 BFGS: 140 16:03:03 -77.054037 0.005018 BFGS: 141 16:03:03 -77.054044 0.005068 BFGS: 142 16:03:03 -77.054049 0.004071 BFGS: 143 16:03:03 -77.054053 0.003785 BFGS: 144 16:03:03 -77.054057 0.003289 BFGS: 145 16:03:03 -77.054061 0.002889 BFGS: 146 16:03:03 -77.054065 0.002927 BFGS: 147 16:03:03 -77.054067 0.002832 BFGS: 148 16:03:03 -77.054069 0.002178 BFGS: 149 16:03:03 -77.054070 0.001659 BFGS: 150 16:03:03 -77.054072 0.001334 BFGS: 151 16:03:03 -77.054073 0.001247 BFGS: 152 16:03:03 -77.054073 0.001127 BFGS: 153 16:03:03 -77.054073 0.000914 BFGS: 154 16:03:03 -77.054074 0.000815 BFGS: 155 16:03:03 -77.054074 0.000759 BFGS: 156 16:03:04 -77.054074 0.000801 BFGS: 157 16:03:04 -77.054074 0.000646 BFGS: 158 16:03:04 -77.054074 0.000483 BFGS: 159 16:03:04 -77.054074 0.000440 BFGS: 160 16:03:04 -77.054074 0.000536 BFGS: 161 16:03:04 -77.054074 0.000453 BFGS: 162 16:03:04 -77.054074 0.000337 BFGS: 163 16:03:04 -77.054074 0.000282 BFGS: 164 16:03:04 -77.054074 0.000364 BFGS: 165 16:03:04 -77.054075 0.000333 BFGS: 166 16:03:04 -77.054075 0.000288 BFGS: 167 16:03:04 -77.054075 0.000246 BFGS: 168 16:03:04 -77.054075 0.000205 BFGS: 169 16:03:04 -77.054075 0.000257 BFGS: 170 16:03:04 -77.054075 0.000263 BFGS: 171 16:03:04 -77.054075 0.000239 BFGS: 172 16:03:04 -77.054075 0.000202 BFGS: 173 16:03:04 -77.054075 0.000160 BFGS: 174 16:03:04 -77.054075 0.000161 BFGS: 175 16:03:04 -77.054075 0.000136 BFGS: 176 16:03:04 -77.054075 0.000144 BFGS: 177 16:03:04 -77.054075 0.000139 BFGS: 178 16:03:04 -77.054075 0.000109 BFGS: 179 16:03:04 -77.054075 0.000087 BFGS: 180 16:03:04 -77.054075 0.000089 BFGS: 181 16:03:04 -77.054075 0.000079 BFGS: 182 16:03:04 -77.054075 0.000072 BFGS: 183 16:03:04 -77.054075 0.000052 BFGS: 184 16:03:04 -77.054075 0.000050 BFGS: 185 16:03:04 -77.054075 0.000047 BFGS: 186 16:03:04 -77.054075 0.000044 BFGS: 187 16:03:04 -77.054075 0.000039 BFGS: 188 16:03:04 -77.054075 0.000030 BFGS: 189 16:03:04 -77.054075 0.000024 BFGS: 190 16:03:04 -77.054075 0.000021 BFGS: 191 16:03:04 -77.054075 0.000024 BFGS: 192 16:03:04 -77.054075 0.000022 BFGS: 193 16:03:04 -77.054075 0.000020 BFGS: 194 16:03:04 -77.054075 0.000020 BFGS: 195 16:03:04 -77.054075 0.000017 BFGS: 196 16:03:04 -77.054075 0.000015 BFGS: 197 16:03:04 -77.054075 0.000015 BFGS: 198 16:03:04 -77.054075 0.000013 BFGS: 199 16:03:04 -77.054075 0.000013 BFGS: 200 16:03:04 -77.054075 0.000012 BFGS: 201 16:03:04 -77.054075 0.000016 BFGS: 202 16:03:04 -77.054075 0.000015 BFGS: 203 16:03:05 -77.054075 0.000011 BFGS: 204 16:03:05 -77.054075 0.000010 BFGS: 205 16:03:05 -77.054075 0.000009 BFGS: 206 16:03:05 -77.054075 0.000011 BFGS: 207 16:03:05 -77.054075 0.000011 BFGS: 208 16:03:05 -77.054075 0.000011 BFGS: 209 16:03:05 -77.054075 0.000011 BFGS: 210 16:03:05 -77.054075 0.000012 BFGS: 211 16:03:05 -77.054075 0.000012 BFGS: 212 16:03:05 -77.054075 0.000009 BFGS: 213 16:03:05 -77.054075 0.000008 BFGS: 214 16:03:05 -77.054075 0.000007 BFGS: 215 16:03:05 -77.054075 0.000005 BFGS: 216 16:03:05 -77.054075 0.000005 BFGS: 217 16:03:05 -77.054075 0.000003 BFGS: 218 16:03:05 -77.054075 0.000003 BFGS: 219 16:03:05 -77.054075 0.000003 BFGS: 220 16:03:05 -77.054075 0.000002 BFGS: 221 16:03:05 -77.054075 0.000002 BFGS: 222 16:03:05 -77.054075 0.000002 BFGS: 223 16:03:05 -77.054075 0.000002 BFGS: 224 16:03:05 -77.054075 0.000002 BFGS: 225 16:03:05 -77.054075 0.000002 BFGS: 226 16:03:05 -77.054075 0.000001 BFGS: 227 16:03:05 -77.054075 0.000001 BFGS: 228 16:03:05 -77.054075 0.000001 BFGS: 229 16:03:05 -77.054075 0.000001 BFGS: 230 16:03:05 -77.054075 0.000001 BFGS: 231 16:03:06 -77.054075 0.000001 BFGS: 232 16:03:06 -77.054075 0.000001 BFGS: 233 16:03:06 -77.054075 0.000001 BFGS: 234 16:03:06 -77.054075 0.000001 BFGS: 235 16:03:06 -77.054075 0.000001 BFGS: 236 16:03:06 -77.054075 0.000001 BFGS: 237 16:03:06 -77.054075 0.000001 BFGS: 238 16:03:06 -77.054075 0.000001 BFGS: 239 16:03:06 -77.054075 0.000001 BFGS: 240 16:03:06 -77.054075 0.000001 BFGS: 241 16:03:06 -77.054075 0.000001 BFGS: 242 16:03:06 -77.054075 0.000001 BFGS: 243 16:03:06 -77.054075 0.000001 BFGS: 244 16:03:06 -77.054075 0.000001 BFGS: 245 16:03:06 -77.054075 0.000001 BFGS: 246 16:03:06 -77.054075 0.000001 BFGS: 247 16:03:06 -77.054075 0.000000 BFGS: 248 16:03:06 -77.054075 0.000000 BFGS: 249 16:03:06 -77.054075 0.000000 BFGS: 250 16:03:06 -77.054075 0.000000 BFGS: 251 16:03:06 -77.054075 0.000000 BFGS: 252 16:03:07 -77.054075 0.000000 BFGS: 253 16:03:07 -77.054075 0.000000 BFGS: 254 16:03:07 -77.054075 0.000000 BFGS: 255 16:03:07 -77.054075 0.000000 BFGS: 256 16:03:07 -77.054075 0.000000 BFGS: 257 16:03:07 -77.054075 0.000000 BFGS: 258 16:03:07 -77.054075 0.000000 BFGS: 259 16:03:07 -77.054075 0.000000 BFGS: 260 16:03:07 -77.054075 0.000000 BFGS: 261 16:03:07 -77.054075 0.000000 BFGS: 262 16:03:07 -77.054075 0.000000 BFGS: 263 16:03:07 -77.054075 0.000000 BFGS: 264 16:03:07 -77.054075 0.000000 BFGS: 265 16:03:07 -77.054075 0.000000 BFGS: 266 16:03:07 -77.054075 0.000000 BFGS: 267 16:03:07 -77.054075 0.000000 BFGS: 268 16:03:07 -77.054075 0.000000 BFGS: 269 16:03:07 -77.054075 0.000000 BFGS: 270 16:03:07 -77.054075 0.000000 BFGS: 271 16:03:07 -77.054075 0.000000 BFGS: 272 16:03:07 -77.054075 0.000000 BFGS: 273 16:03:07 -77.054075 0.000000 BFGS: 274 16:03:07 -77.054075 0.000000 BFGS: 275 16:03:07 -77.054075 0.000000 BFGS: 276 16:03:07 -77.054075 0.000000 BFGS: 277 16:03:07 -77.054075 0.000000 BFGS: 278 16:03:07 -77.054075 0.000000 BFGS: 279 16:03:07 -77.054075 0.000000 BFGS: 280 16:03:08 -77.054075 0.000000 BFGS: 281 16:03:08 -77.054075 0.000000 BFGS: 282 16:03:08 -77.054075 0.000000 BFGS: 283 16:03:08 -77.054075 0.000000 BFGS: 284 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0.000000 BFGS: 718 16:03:26 -77.054075 0.000000 BFGS: 719 16:03:26 -77.054075 0.000000 BFGS: 720 16:03:26 -77.054075 0.000000 BFGS: 721 16:03:26 -77.054075 0.000000 BFGS: 722 16:03:26 -77.054075 0.000000 BFGS: 723 16:03:26 -77.054075 0.000000 BFGS: 724 16:03:26 -77.054075 0.000000 BFGS: 725 16:03:26 -77.054075 0.000000 BFGS: 726 16:03:26 -77.054075 0.000000 BFGS: 727 16:03:26 -77.054075 0.000000 BFGS: 728 16:03:26 -77.054075 0.000000 BFGS: 729 16:03:26 -77.054075 0.000000 BFGS: 730 16:03:26 -77.054075 0.000000 BFGS: 731 16:03:26 -77.054075 0.000000 BFGS: 732 16:03:26 -77.054075 0.000000 BFGS: 733 16:03:26 -77.054075 0.000000 BFGS: 734 16:03:26 -77.054075 0.000000 BFGS: 735 16:03:26 -77.054075 0.000000 BFGS: 736 16:03:26 -77.054075 0.000000 BFGS: 737 16:03:26 -77.054075 0.000000 BFGS: 738 16:03:26 -77.054075 0.000000 BFGS: 739 16:03:26 -77.054075 0.000000 BFGS: 740 16:03:26 -77.054075 0.000000 BFGS: 741 16:03:26 -77.054075 0.000000 BFGS: 742 16:03:26 -77.054075 0.000000 BFGS: 743 16:03:26 -77.054075 0.000000 BFGS: 744 16:03:26 -77.054075 0.000000 BFGS: 745 16:03:26 -77.054075 0.000000 BFGS: 746 16:03:26 -77.054075 0.000000 BFGS: 747 16:03:26 -77.054075 0.000000 BFGS: 748 16:03:27 -77.054075 0.000000 BFGS: 749 16:03:27 -77.054075 0.000000 BFGS: 750 16:03:27 -77.054075 0.000000 BFGS: 751 16:03:27 -77.054075 0.000000 BFGS: 752 16:03:27 -77.054075 0.000000 BFGS: 753 16:03:27 -77.054075 0.000000 BFGS: 754 16:03:27 -77.054075 0.000000 BFGS: 755 16:03:27 -77.054075 0.000000 BFGS: 756 16:03:27 -77.054075 0.000000 BFGS: 757 16:03:27 -77.054075 0.000000 BFGS: 758 16:03:27 -77.054075 0.000000 BFGS: 759 16:03:27 -77.054075 0.000000 BFGS: 760 16:03:27 -77.054075 0.000000 BFGS: 761 16:03:27 -77.054075 0.000000 BFGS: 762 16:03:27 -77.054075 0.000000 BFGS: 763 16:03:27 -77.054075 0.000000 Minimization converged after 763 steps. Maximum force component: 3.372828490458277e-09 eV/Angstrom Maximum stress component: 5.754454548549768e-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([[7.32662793779767, 0.041689350736659164, -0.03188623389103475], [0.12291191543866135, 8.56587992460408, 0.3765941798044499], [-0.16457602642377886, -0.6662713623684307, 5.127818915801188]]) forces = [[ 2.12394084e-09 3.71012030e-10 -5.61556905e-10] [ 3.82457833e-11 -5.92057764e-10 1.33633128e-09] [-2.86150126e-09 -7.91805956e-10 -6.80806047e-10] [ 1.76898164e-09 -1.32730046e-09 5.29687735e-10] [-7.09029290e-10 -1.14758370e-09 -2.88259727e-09] [ 2.98380156e-09 6.03534949e-10 2.75827461e-10] [ 1.86531297e-09 5.41367375e-10 2.73912667e-09] [ 8.93512533e-10 1.30134914e-10 3.90289755e-10] [-8.90055703e-11 5.65645388e-10 -1.41283898e-10] [ 2.26090407e-09 2.01565508e-09 1.90732308e-09] [ 3.03893391e-09 2.78872637e-11 -1.74289072e-09] [-2.74231329e-09 1.76829057e-09 -1.36949150e-09] [-2.26938107e-09 -1.83019055e-09 -7.06773462e-10] [-4.13019953e-10 1.94632975e-09 -9.79004859e-10] [ 1.94088195e-09 -1.52415010e-09 2.15140136e-09] [-1.02816578e-09 -3.37282849e-09 2.10290342e-09] [-3.26470494e-09 9.45166657e-10 -1.92552368e-09] [-1.00552525e-10 3.33651976e-09 -2.56994367e-09] [-2.83590247e-09 9.35661531e-11 1.47786840e-09] [-2.67971148e-09 3.06849402e-10 -5.57857980e-10] [ 2.52047869e-09 -1.78367094e-09 6.43685317e-10] [-4.41706335e-10 -2.82371588e-10 5.63285659e-10]] stress = [-2.40009281e-10 -3.24045264e-10 5.75445455e-10 9.78507075e-11 2.42518827e-10 1.19968914e-10] energy per atom = -3.5024579410569388 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0