element(s): ['Al', 'Cr'] AFLOW prototype label: A45B7_mC104_12_a8i7j_cij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.638', '0.36687664', '0.98146623', '148.9756', '0.61130343', '0.72627641', '0.22334575', '0.014245622', '0.99230066', '0.86609126', '0.23448391', '0.25774468', '0.35890695', '0.93966833', '0.98360208', '0.61223041', '0.75177665', '0.34247113', '0.76593078', '0.48987576', '0.9879693', '0.73839857', '0.67334183', '0.68724002', '0.85510461', '0.427622', '0.81305654', '0.63391407', '0.18939313', '0.80666077', '0.35478586', '0.076652329', '0.69531161', '0.12254757', '0.57084449', '0.81608447', '0.88032509', '0.83113515', '0.18884895', '0.29530165', '0.42111831', '0.81815377', '0.49035896', '0.83281677', '0.82671827', '0.91790983'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.61130343 0. 0.72627641] [0.22334575 0. 0.01424562] [0.99230066 0. 0.86609126] [0.23448391 0. 0.25774468] [0.35890695 0. 0.93966833] [0.98360208 0. 0.61223041] [0.75177665 0. 0.34247113] [0.76593078 0. 0.48987576] [0.17334183 0.18724002 0.85510461] [0.927622 0.31305654 0.63391407] [0.68939313 0.30666077 0.35478586] [0.57665233 0.19531161 0.12254757] [0.07084449 0.31608447 0.88032509] [0.33113515 0.68884895 0.29530165] [0.92111831 0.31815377 0.49035896] [0. 0. 0.5 ] [0.9879693 0. 0.73839857] [0.33281677 0.32671827 0.91790983]] spacegroup = 12 cell = [[20.638, 0, 0], [0, 7.5716, 0], [-17.357907959435, 0, 10.43974671732]] ========================================= Step Time Energy fmax BFGS: 0 16:34:55 -355.994736 1.098945 BFGS: 1 16:34:56 -356.450291 1.097091 BFGS: 2 16:34:56 -357.432899 1.097899 BFGS: 3 16:34:57 -357.965056 1.098516 BFGS: 4 16:34:57 -358.250362 1.094235 BFGS: 5 16:34:58 -358.443288 1.083410 BFGS: 6 16:34:59 -358.616275 1.067514 BFGS: 7 16:35:00 -358.787826 1.049270 BFGS: 8 16:35:00 -358.958911 1.030687 BFGS: 9 16:35:00 -359.126602 1.013991 BFGS: 10 16:35:01 -359.288038 0.999998 BFGS: 11 16:35:01 -359.441511 0.985314 BFGS: 12 16:35:02 -359.586525 0.970144 BFGS: 13 16:35:03 -359.723511 0.954626 BFGS: 14 16:35:04 -359.853355 0.938862 BFGS: 15 16:35:05 -359.977133 0.922912 BFGS: 16 16:35:05 -360.095908 0.906820 BFGS: 17 16:35:06 -360.210599 0.890606 BFGS: 18 16:35:06 -360.321982 0.874281 BFGS: 19 16:35:07 -360.430653 0.857848 BFGS: 20 16:35:07 -360.537070 0.841310 BFGS: 21 16:35:08 -360.641603 0.824648 BFGS: 22 16:35:09 -360.744515 0.807854 BFGS: 23 16:35:09 -360.846009 0.790936 BFGS: 24 16:35:09 -360.946235 0.773911 BFGS: 25 16:35:09 -361.045298 0.756800 BFGS: 26 16:35:10 -361.143262 0.739585 BFGS: 27 16:35:10 -361.240161 0.722269 BFGS: 28 16:35:10 -361.336009 0.704848 BFGS: 29 16:35:11 -361.430802 0.687331 BFGS: 30 16:35:11 -361.524527 0.669726 BFGS: 31 16:35:11 -361.617158 0.652034 BFGS: 32 16:35:12 -361.708662 0.634265 BFGS: 33 16:35:12 -361.799001 0.616426 BFGS: 34 16:35:12 -361.888131 0.598527 BFGS: 35 16:35:12 -361.976005 0.580579 BFGS: 36 16:35:13 -362.062574 0.562594 BFGS: 37 16:35:13 -362.147787 0.544583 BFGS: 38 16:35:14 -362.231591 0.526557 BFGS: 39 16:35:14 -362.313928 0.508514 BFGS: 40 16:35:14 -362.394727 0.490463 BFGS: 41 16:35:15 -362.473919 0.472414 BFGS: 42 16:35:15 -362.551435 0.454375 BFGS: 43 16:35:15 -362.627214 0.436358 BFGS: 44 16:35:16 -362.701189 0.418372 BFGS: 45 16:35:16 -362.773301 0.403123 BFGS: 46 16:35:16 -362.843490 0.387849 BFGS: 47 16:35:16 -362.911697 0.372183 BFGS: 48 16:35:16 -362.977865 0.356158 BFGS: 49 16:35:16 -363.041938 0.339803 BFGS: 50 16:35:16 -363.103863 0.323139 BFGS: 51 16:35:16 -363.163582 0.306198 BFGS: 52 16:35:17 -363.221038 0.289006 BFGS: 53 16:35:17 -363.276174 0.271580 BFGS: 54 16:35:17 -363.328931 0.253937 BFGS: 55 16:35:17 -363.379247 0.240765 BFGS: 56 16:35:17 -363.427060 0.227993 BFGS: 57 16:35:17 -363.472294 0.214719 BFGS: 58 16:35:18 -363.514885 0.200944 BFGS: 59 16:35:18 -363.554767 0.186665 BFGS: 60 16:35:18 -363.591874 0.171876 BFGS: 61 16:35:19 -363.626135 0.156567 BFGS: 62 16:35:19 -363.657483 0.140713 BFGS: 63 16:35:19 -363.685843 0.125654 BFGS: 64 16:35:20 -363.711145 0.115300 BFGS: 65 16:35:20 -363.733313 0.104186 BFGS: 66 16:35:20 -363.752274 0.092134 BFGS: 67 16:35:21 -363.767961 0.078842 BFGS: 68 16:35:21 -363.780346 0.065958 BFGS: 69 16:35:22 -363.789584 0.066455 BFGS: 70 16:35:22 -363.795242 0.071195 BFGS: 71 16:35:23 -363.802645 0.069495 BFGS: 72 16:35:23 -363.812568 0.064286 BFGS: 73 16:35:24 -363.817810 0.068105 BFGS: 74 16:35:25 -363.820456 0.073206 BFGS: 75 16:35:25 -363.821767 0.074377 BFGS: 76 16:35:25 -363.824663 0.073432 BFGS: 77 16:35:26 -363.828008 0.068541 BFGS: 78 16:35:26 -363.830991 0.061430 BFGS: 79 16:35:27 -363.832447 0.057661 BFGS: 80 16:35:27 -363.833314 0.056228 BFGS: 81 16:35:27 -363.834403 0.055131 BFGS: 82 16:35:28 -363.835883 0.054016 BFGS: 83 16:35:28 -363.837283 0.053460 BFGS: 84 16:35:29 -363.838355 0.053708 BFGS: 85 16:35:30 -363.839395 0.054248 BFGS: 86 16:35:30 -363.840848 0.054643 BFGS: 87 16:35:31 -363.842751 0.054099 BFGS: 88 16:35:31 -363.844692 0.051947 BFGS: 89 16:35:31 -363.846444 0.065119 BFGS: 90 16:35:32 -363.848511 0.066292 BFGS: 91 16:35:32 -363.851501 0.051720 BFGS: 92 16:35:32 -363.854772 0.037608 BFGS: 93 16:35:32 -363.858111 0.046203 BFGS: 94 16:35:33 -363.861069 0.052125 BFGS: 95 16:35:33 -363.863164 0.052890 BFGS: 96 16:35:33 -363.864960 0.052995 BFGS: 97 16:35:33 -363.867919 0.036370 BFGS: 98 16:35:33 -363.870534 0.049562 BFGS: 99 16:35:33 -363.872426 0.050379 BFGS: 100 16:35:33 -363.873488 0.036865 BFGS: 101 16:35:34 -363.874430 0.027866 BFGS: 102 16:35:34 -363.875443 0.021152 BFGS: 103 16:35:34 -363.876288 0.034247 BFGS: 104 16:35:34 -363.876790 0.033199 BFGS: 105 16:35:34 -363.877104 0.022462 BFGS: 106 16:35:35 -363.877390 0.010773 BFGS: 107 16:35:35 -363.877640 0.009877 BFGS: 108 16:35:36 -363.877785 0.012057 BFGS: 109 16:35:37 -363.877853 0.009485 BFGS: 110 16:35:37 -363.877900 0.007702 BFGS: 111 16:35:37 -363.877942 0.006423 BFGS: 112 16:35:37 -363.877970 0.003893 BFGS: 113 16:35:37 -363.877983 0.002950 BFGS: 114 16:35:38 -363.877991 0.002589 BFGS: 115 16:35:38 -363.877998 0.002078 BFGS: 116 16:35:39 -363.878004 0.002110 BFGS: 117 16:35:40 -363.878008 0.002176 BFGS: 118 16:35:40 -363.878011 0.001724 BFGS: 119 16:35:41 -363.878012 0.001682 BFGS: 120 16:35:42 -363.878014 0.001753 BFGS: 121 16:35:42 -363.878015 0.001748 BFGS: 122 16:35:43 -363.878016 0.001675 BFGS: 123 16:35:43 -363.878017 0.001592 BFGS: 124 16:35:44 -363.878017 0.001599 BFGS: 125 16:35:45 -363.878018 0.001585 BFGS: 126 16:35:45 -363.878019 0.001522 BFGS: 127 16:35:45 -363.878020 0.001504 BFGS: 128 16:35:46 -363.878021 0.001550 BFGS: 129 16:35:46 -363.878021 0.001565 BFGS: 130 16:35:46 -363.878023 0.001505 BFGS: 131 16:35:46 -363.878024 0.001340 BFGS: 132 16:35:46 -363.878026 0.001314 BFGS: 133 16:35:47 -363.878027 0.001625 BFGS: 134 16:35:47 -363.878029 0.001759 BFGS: 135 16:35:47 -363.878032 0.001518 BFGS: 136 16:35:47 -363.878036 0.001215 BFGS: 137 16:35:48 -363.878039 0.001338 BFGS: 138 16:35:48 -363.878041 0.001504 BFGS: 139 16:35:48 -363.878042 0.001456 BFGS: 140 16:35:48 -363.878044 0.001078 BFGS: 141 16:35:49 -363.878046 0.000769 BFGS: 142 16:35:49 -363.878046 0.000615 BFGS: 143 16:35:49 -363.878047 0.000478 BFGS: 144 16:35:50 -363.878047 0.000347 BFGS: 145 16:35:50 -363.878047 0.000242 BFGS: 146 16:35:50 -363.878047 0.000159 BFGS: 147 16:35:51 -363.878047 0.000148 BFGS: 148 16:35:51 -363.878047 0.000159 BFGS: 149 16:35:52 -363.878047 0.000166 BFGS: 150 16:35:52 -363.878047 0.000168 BFGS: 151 16:35:52 -363.878047 0.000162 BFGS: 152 16:35:53 -363.878047 0.000156 BFGS: 153 16:35:53 -363.878047 0.000152 BFGS: 154 16:35:54 -363.878047 0.000147 BFGS: 155 16:35:55 -363.878047 0.000145 BFGS: 156 16:35:55 -363.878047 0.000145 BFGS: 157 16:35:56 -363.878047 0.000148 BFGS: 158 16:35:56 -363.878047 0.000150 BFGS: 159 16:35:57 -363.878047 0.000150 BFGS: 160 16:35:58 -363.878047 0.000144 BFGS: 161 16:35:59 -363.878047 0.000173 BFGS: 162 16:35:59 -363.878047 0.000180 BFGS: 163 16:36:00 -363.878047 0.000163 BFGS: 164 16:36:01 -363.878047 0.000139 BFGS: 165 16:36:02 -363.878048 0.000110 BFGS: 166 16:36:03 -363.878048 0.000093 BFGS: 167 16:36:03 -363.878048 0.000084 BFGS: 168 16:36:04 -363.878048 0.000068 BFGS: 169 16:36:04 -363.878048 0.000043 BFGS: 170 16:36:05 -363.878048 0.000033 BFGS: 171 16:36:06 -363.878048 0.000028 BFGS: 172 16:36:07 -363.878048 0.000023 BFGS: 173 16:36:08 -363.878048 0.000018 BFGS: 174 16:36:08 -363.878048 0.000010 BFGS: 175 16:36:09 -363.878048 0.000010 BFGS: 176 16:36:09 -363.878048 0.000008 BFGS: 177 16:36:09 -363.878048 0.000005 BFGS: 178 16:36:10 -363.878048 0.000004 BFGS: 179 16:36:10 -363.878048 0.000002 BFGS: 180 16:36:10 -363.878048 0.000001 BFGS: 181 16:36:10 -363.878048 0.000001 BFGS: 182 16:36:10 -363.878048 0.000001 BFGS: 183 16:36:10 -363.878048 0.000001 BFGS: 184 16:36:10 -363.878048 0.000001 BFGS: 185 16:36:10 -363.878048 0.000001 BFGS: 186 16:36:10 -363.878048 0.000000 BFGS: 187 16:36:11 -363.878048 0.000000 BFGS: 188 16:36:11 -363.878048 0.000000 BFGS: 189 16:36:11 -363.878048 0.000000 BFGS: 190 16:36:11 -363.878048 0.000000 BFGS: 191 16:36:11 -363.878048 0.000000 BFGS: 192 16:36:11 -363.878048 0.000000 BFGS: 193 16:36:11 -363.878048 0.000000 BFGS: 194 16:36:11 -363.878048 0.000000 BFGS: 195 16:36:11 -363.878048 0.000000 BFGS: 196 16:36:11 -363.878048 0.000000 BFGS: 197 16:36:11 -363.878048 0.000000 BFGS: 198 16:36:11 -363.878048 0.000000 BFGS: 199 16:36:12 -363.878048 0.000000 BFGS: 200 16:36:12 -363.878048 0.000000 BFGS: 201 16:36:12 -363.878048 0.000000 BFGS: 202 16:36:12 -363.878048 0.000000 BFGS: 203 16:36:12 -363.878048 0.000000 BFGS: 204 16:36:12 -363.878048 0.000000 BFGS: 205 16:36:12 -363.878048 0.000000 BFGS: 206 16:36:12 -363.878048 0.000000 BFGS: 207 16:36:12 -363.878048 0.000000 BFGS: 208 16:36:12 -363.878048 0.000000 BFGS: 209 16:36:12 -363.878048 0.000000 BFGS: 210 16:36:12 -363.878048 0.000000 BFGS: 211 16:36:12 -363.878048 0.000000 BFGS: 212 16:36:13 -363.878048 0.000000 BFGS: 213 16:36:13 -363.878048 0.000000 BFGS: 214 16:36:13 -363.878048 0.000000 BFGS: 215 16:36:13 -363.878048 0.000000 BFGS: 216 16:36:13 -363.878048 0.000000 BFGS: 217 16:36:13 -363.878048 0.000000 BFGS: 218 16:36:13 -363.878048 0.000000 BFGS: 219 16:36:13 -363.878048 0.000000 BFGS: 220 16:36:13 -363.878048 0.000000 BFGS: 221 16:36:13 -363.878048 0.000000 BFGS: 222 16:36:13 -363.878048 0.000000 BFGS: 223 16:36:14 -363.878048 0.000000 BFGS: 224 16:36:14 -363.878048 0.000000 BFGS: 225 16:36:14 -363.878048 0.000000 BFGS: 226 16:36:14 -363.878048 0.000000 BFGS: 227 16:36:14 -363.878048 0.000000 BFGS: 228 16:36:14 -363.878048 0.000000 BFGS: 229 16:36:14 -363.878048 0.000000 BFGS: 230 16:36:14 -363.878048 0.000000 BFGS: 231 16:36:14 -363.878048 0.000000 BFGS: 232 16:36:14 -363.878048 0.000000 BFGS: 233 16:36:14 -363.878048 0.000000 BFGS: 234 16:36:14 -363.878048 0.000000 BFGS: 235 16:36:14 -363.878048 0.000000 BFGS: 236 16:36:15 -363.878048 0.000000 BFGS: 237 16:36:15 -363.878048 0.000000 BFGS: 238 16:36:15 -363.878048 0.000000 BFGS: 239 16:36:15 -363.878048 0.000000 BFGS: 240 16:36:15 -363.878048 0.000000 BFGS: 241 16:36:15 -363.878048 0.000000 BFGS: 242 16:36:15 -363.878048 0.000000 BFGS: 243 16:36:15 -363.878048 0.000000 Minimization converged after 243 steps. Maximum force component: 8.671406970761861e-09 eV/Angstrom Maximum stress component: 9.883327180793736e-12 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', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [6.20965528e-01 0.00000000e+00 7.34842069e-01] [3.79034472e-01 0.00000000e+00 2.65157931e-01] [1.20965528e-01 5.00000000e-01 7.34842069e-01] [8.79034472e-01 5.00000000e-01 2.65157931e-01] [2.14980503e-01 0.00000000e+00 8.88886863e-03] [7.85019497e-01 0.00000000e+00 9.91111131e-01] [7.14980503e-01 5.00000000e-01 8.88886863e-03] [2.85019497e-01 5.00000000e-01 9.91111131e-01] [9.84880449e-01 4.45374722e-34 8.61704711e-01] [1.51195511e-02 0.00000000e+00 1.38295289e-01] [4.84880449e-01 5.00000000e-01 8.61704711e-01] [5.15119551e-01 5.00000000e-01 1.38295289e-01] [2.31636295e-01 0.00000000e+00 2.58360718e-01] [7.68363705e-01 3.71145602e-35 7.41639282e-01] [7.31636295e-01 5.00000000e-01 2.58360718e-01] [2.68363705e-01 5.00000000e-01 7.41639282e-01] [3.60929746e-01 0.00000000e+00 9.43626854e-01] [6.39070254e-01 0.00000000e+00 5.63731462e-02] [8.60929746e-01 5.00000000e-01 9.43626854e-01] [1.39070254e-01 5.00000000e-01 5.63731462e-02] [9.95257249e-01 1.11343680e-34 6.25088929e-01] [4.74275074e-03 0.00000000e+00 3.74911071e-01] [4.95257249e-01 5.00000000e-01 6.25088929e-01] [5.04742751e-01 5.00000000e-01 3.74911071e-01] [7.74818586e-01 0.00000000e+00 3.59545074e-01] [2.25181414e-01 0.00000000e+00 6.40454926e-01] [2.74818586e-01 5.00000000e-01 3.59545074e-01] [7.25181414e-01 5.00000000e-01 6.40454926e-01] [7.73909281e-01 0.00000000e+00 5.00441937e-01] [2.26090719e-01 2.10315841e-34 4.99558063e-01] [2.73909281e-01 5.00000000e-01 5.00441937e-01] [7.26090719e-01 5.00000000e-01 4.99558063e-01] [1.75586691e-01 1.90717260e-01 8.54731735e-01] [8.24413309e-01 1.90717260e-01 1.45268265e-01] [6.75586691e-01 6.90717260e-01 8.54731735e-01] [3.24413309e-01 6.90717260e-01 1.45268265e-01] [8.24413309e-01 8.09282740e-01 1.45268265e-01] [1.75586691e-01 8.09282740e-01 8.54731735e-01] [3.24413309e-01 3.09282740e-01 1.45268265e-01] [6.75586691e-01 3.09282740e-01 8.54731735e-01] [9.28491308e-01 3.08197717e-01 6.37876851e-01] [7.15086917e-02 3.08197717e-01 3.62123149e-01] [4.28491308e-01 8.08197717e-01 6.37876851e-01] [5.71508692e-01 8.08197717e-01 3.62123149e-01] [7.15086917e-02 6.91802283e-01 3.62123149e-01] [9.28491308e-01 6.91802283e-01 6.37876851e-01] [5.71508692e-01 1.91802283e-01 3.62123149e-01] [4.28491308e-01 1.91802283e-01 6.37876851e-01] [6.84833985e-01 3.03642337e-01 3.46140339e-01] [3.15166015e-01 3.03642337e-01 6.53859661e-01] [1.84833985e-01 8.03642337e-01 3.46140339e-01] [8.15166015e-01 8.03642337e-01 6.53859661e-01] [3.15166015e-01 6.96357663e-01 6.53859661e-01] [6.84833985e-01 6.96357663e-01 3.46140339e-01] [8.15166015e-01 1.96357663e-01 6.53859661e-01] [1.84833985e-01 1.96357663e-01 3.46140339e-01] [5.78427515e-01 1.93365367e-01 1.26150791e-01] [4.21572485e-01 1.93365367e-01 8.73849209e-01] [7.84275147e-02 6.93365367e-01 1.26150791e-01] [9.21572485e-01 6.93365367e-01 8.73849209e-01] [4.21572485e-01 8.06634633e-01 8.73849209e-01] [5.78427515e-01 8.06634633e-01 1.26150791e-01] [9.21572485e-01 3.06634633e-01 8.73849209e-01] [7.84275147e-02 3.06634633e-01 1.26150791e-01] [6.94991343e-02 3.06303260e-01 8.81279436e-01] [9.30500866e-01 3.06303260e-01 1.18720564e-01] [5.69499134e-01 8.06303260e-01 8.81279436e-01] [4.30500866e-01 8.06303260e-01 1.18720564e-01] [9.30500866e-01 6.93696740e-01 1.18720564e-01] [6.94991343e-02 6.93696740e-01 8.81279436e-01] [4.30500866e-01 1.93696740e-01 1.18720564e-01] [5.69499134e-01 1.93696740e-01 8.81279436e-01] [3.27092479e-01 6.89787456e-01 2.89814018e-01] [6.72907521e-01 6.89787456e-01 7.10185982e-01] [8.27092479e-01 1.89787456e-01 2.89814018e-01] [1.72907521e-01 1.89787456e-01 7.10185982e-01] [6.72907521e-01 3.10212544e-01 7.10185982e-01] [3.27092479e-01 3.10212544e-01 2.89814018e-01] [1.72907521e-01 8.10212544e-01 7.10185982e-01] [8.27092479e-01 8.10212544e-01 2.89814018e-01] [9.26683001e-01 3.08008251e-01 4.94369725e-01] [7.33169986e-02 3.08008251e-01 5.05630275e-01] [4.26683001e-01 8.08008251e-01 4.94369725e-01] [5.73316999e-01 8.08008251e-01 5.05630275e-01] [7.33169986e-02 6.91991749e-01 5.05630275e-01] [9.26683001e-01 6.91991749e-01 4.94369725e-01] [5.73316999e-01 1.91991749e-01 5.05630275e-01] [4.26683001e-01 1.91991749e-01 4.94369725e-01] [3.19996717e-55 1.23715201e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.96579665e-01 9.89721604e-35 7.50001420e-01] [3.42033507e-03 5.56718402e-35 2.49998580e-01] [4.96579665e-01 5.00000000e-01 7.50001420e-01] [5.03420335e-01 5.00000000e-01 2.49998580e-01] [3.40268201e-01 3.33399182e-01 9.25295984e-01] [6.59731799e-01 3.33399182e-01 7.47040163e-02] [8.40268201e-01 8.33399182e-01 9.25295984e-01] [1.59731799e-01 8.33399182e-01 7.47040163e-02] [6.59731799e-01 6.66600818e-01 7.47040163e-02] [3.40268201e-01 6.66600818e-01 9.25295984e-01] [1.59731799e-01 1.66600818e-01 7.47040163e-02] [8.40268201e-01 1.66600818e-01 9.25295984e-01]] cellpar = Cell([[21.315719768079983, -1.480487172728436e-19, 0.17976711075123253], [-5.51343756764464e-20, 7.783723972625491, -6.894668317411658e-19], [-17.836939652216056, -8.21919684075614e-19, 10.653167654562935]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.39896329e-09 7.85110637e-29 -1.27960290e-09] [-5.39896329e-09 -7.85110637e-29 1.27960290e-09] [ 5.39896329e-09 7.84990710e-29 -1.27960290e-09] [-5.39896329e-09 -7.84990710e-29 1.27960290e-09] [ 9.73166003e-10 -1.07592484e-28 1.15998909e-09] [-9.73166003e-10 1.07592484e-28 -1.15998909e-09] [ 9.73166003e-10 -1.07592484e-28 1.15998909e-09] [-9.73166003e-10 1.07592484e-28 -1.15998909e-09] [ 7.02211939e-10 -7.23458156e-29 7.76453811e-10] [-7.02211939e-10 7.23458156e-29 -7.76453811e-10] [ 7.02211939e-10 -7.23338229e-29 7.76453811e-10] [-7.02211939e-10 7.23338229e-29 -7.76453811e-10] [-7.70333370e-09 -2.38547882e-28 3.27102976e-09] [ 7.70333370e-09 2.38547882e-28 -3.27102976e-09] [-7.70333370e-09 -2.38547882e-28 3.27102976e-09] [ 7.70333370e-09 2.38547882e-28 -3.27102976e-09] [-1.26103972e-09 1.80397011e-28 -1.97119720e-09] [ 1.26103972e-09 -1.80397011e-28 1.97119720e-09] [-1.26103972e-09 1.80397011e-28 -1.97119720e-09] [ 1.26103972e-09 -1.80397011e-28 1.97119720e-09] [-1.91239655e-10 -3.12112028e-28 3.57869924e-09] [ 1.91239655e-10 3.12112028e-28 -3.57869924e-09] [-1.91239655e-10 -3.12112028e-28 3.57869924e-09] [ 1.91239655e-10 3.12112028e-28 -3.57869924e-09] [-5.93677532e-10 -1.49370310e-28 1.74829486e-09] [ 5.93677532e-10 1.49370310e-28 -1.74829486e-09] [-5.93677532e-10 -1.49370310e-28 1.74829486e-09] [ 5.93677532e-10 1.49370310e-28 -1.74829486e-09] [ 2.48943339e-09 6.90975755e-30 -2.55434720e-10] [-2.48943339e-09 -6.90975755e-30 2.55434720e-10] [ 2.48943339e-09 6.90975755e-30 -2.55434720e-10] [-2.48943339e-09 -6.90975755e-30 2.55434720e-10] [-3.69567435e-09 3.82266310e-10 -2.70699380e-09] [ 3.69567435e-09 3.82266310e-10 2.70699380e-09] [-3.69567435e-09 3.82266310e-10 -2.70699380e-09] [ 3.69567435e-09 3.82266310e-10 2.70699380e-09] [ 3.69567435e-09 -3.82266310e-10 2.70699380e-09] [-3.69567435e-09 -3.82266310e-10 -2.70699380e-09] [ 3.69567435e-09 -3.82266310e-10 2.70699380e-09] [-3.69567435e-09 -3.82266310e-10 -2.70699380e-09] [-1.44823725e-09 2.78664764e-09 6.03228126e-09] [ 1.44823725e-09 2.78664764e-09 -6.03228126e-09] [-1.44823725e-09 2.78664764e-09 6.03228126e-09] [ 1.44823725e-09 2.78664764e-09 -6.03228126e-09] [ 1.44823725e-09 -2.78664764e-09 -6.03228126e-09] [-1.44823725e-09 -2.78664764e-09 6.03228126e-09] [ 1.44823725e-09 -2.78664764e-09 -6.03228126e-09] [-1.44823725e-09 -2.78664764e-09 6.03228126e-09] [ 5.75793457e-10 1.36583013e-09 1.19638007e-09] [-5.75793457e-10 1.36583013e-09 -1.19638007e-09] [ 5.75793457e-10 1.36583013e-09 1.19638007e-09] [-5.75793457e-10 1.36583013e-09 -1.19638007e-09] [-5.75793457e-10 -1.36583013e-09 -1.19638007e-09] [ 5.75793457e-10 -1.36583013e-09 1.19638007e-09] [-5.75793457e-10 -1.36583013e-09 -1.19638007e-09] [ 5.75793457e-10 -1.36583013e-09 1.19638007e-09] [ 1.00293483e-09 1.86877590e-09 -2.01750593e-11] [-1.00293483e-09 1.86877590e-09 2.01750593e-11] [ 1.00293483e-09 1.86877590e-09 -2.01750593e-11] [-1.00293483e-09 1.86877590e-09 2.01750593e-11] [-1.00293483e-09 -1.86877590e-09 2.01750593e-11] [ 1.00293483e-09 -1.86877590e-09 -2.01750593e-11] [-1.00293483e-09 -1.86877590e-09 2.01750593e-11] [ 1.00293483e-09 -1.86877590e-09 -2.01750593e-11] [-4.09006656e-09 8.34800271e-10 3.42333432e-09] [ 4.09006656e-09 8.34800271e-10 -3.42333432e-09] [-4.09006656e-09 8.34800271e-10 3.42333432e-09] [ 4.09006656e-09 8.34800271e-10 -3.42333432e-09] [ 4.09006656e-09 -8.34800271e-10 -3.42333432e-09] [-4.09006656e-09 -8.34800271e-10 3.42333432e-09] [ 4.09006656e-09 -8.34800271e-10 -3.42333432e-09] [-4.09006656e-09 -8.34800271e-10 3.42333432e-09] [-2.49665973e-09 1.75514427e-09 -5.45918505e-10] [ 2.49665973e-09 1.75514427e-09 5.45918505e-10] [-2.49665973e-09 1.75514427e-09 -5.45918505e-10] [ 2.49665973e-09 1.75514427e-09 5.45918505e-10] [ 2.49665973e-09 -1.75514427e-09 5.45918505e-10] [-2.49665973e-09 -1.75514427e-09 -5.45918505e-10] [ 2.49665973e-09 -1.75514427e-09 5.45918505e-10] [-2.49665973e-09 -1.75514427e-09 -5.45918505e-10] [-1.78954541e-09 -1.14991505e-09 2.59499717e-09] [ 1.78954541e-09 -1.14991505e-09 -2.59499717e-09] [-1.78954541e-09 -1.14991505e-09 2.59499717e-09] [ 1.78954541e-09 -1.14991505e-09 -2.59499717e-09] [ 1.78954541e-09 1.14991505e-09 -2.59499717e-09] [-1.78954541e-09 1.14991505e-09 2.59499717e-09] [ 1.78954541e-09 1.14991505e-09 -2.59499717e-09] [-1.78954541e-09 1.14991505e-09 2.59499717e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.75843657e-09 7.82472207e-28 -8.67140697e-09] [ 3.75843657e-09 -7.82472207e-28 8.67140697e-09] [-3.75843657e-09 7.82472207e-28 -8.67140697e-09] [ 3.75843657e-09 -7.82472207e-28 8.67140697e-09] [-6.49372814e-09 3.17422555e-10 2.45502765e-10] [ 6.49372814e-09 3.17422555e-10 -2.45502765e-10] [-6.49372814e-09 3.17422555e-10 2.45502765e-10] [ 6.49372814e-09 3.17422555e-10 -2.45502765e-10] [ 6.49372814e-09 -3.17422555e-10 -2.45502765e-10] [-6.49372814e-09 -3.17422555e-10 2.45502765e-10] [ 6.49372814e-09 -3.17422555e-10 -2.45502765e-10] [-6.49372814e-09 -3.17422555e-10 2.45502765e-10]] stress = [-9.88332718e-12 -3.41004903e-12 -6.44794493e-12 -7.57148457e-28 3.69343912e-12 -7.10286383e-32] energy per atom = -3.498827380416285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0