element(s): ['H', 'N'] AFLOW prototype label: AB3_mC64_9_4a_12a Parameter names: ['a', 'b/a', 'c/a', 'beta', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7716', '0.99937986', '0.89548575', '142.4862', '0.89296395', '0.087111673', '0.50023045', '0.71201452', '0.55232441', '0.51085748', '0.072683928', '0.77190497', '0.012427989', '0.52860237', '0.58398772', '0.99848301', '0.78958055', '0.96613395', '0.5063647', '0.44527547', '0.16501809', '0.003787997', '0.82155745', '0.67341191', '0.51311551', '0.7083356', '0.92362538', '0.51517762', '0.64925885', '0.69357317', '0.99984197', '0.61815471', '0.5940562', '0.00069038498', '0.88122304', '0.99909497', '0.49602817', '0.72029309', '0.64045146', '0.51004211', '0.98671627', '0.76401028', '0.015240055', '0.69014696', '0.78180933', '0.99900015', '0.39550327', '0.077677499', '0.99400669', '0.9110048', '0.71641731', '0.51576918'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.1072665 0.33711167 0.71430255] [0.79884296 0.30232441 0.08682844] [0.93974406 0.52190497 0.86706013] [0.96988064 0.83398772 0.94127827] [0.21678415 0.21613395 0.9272036 ] [0.05851253 0.41501809 0.11323706] [0.69155806 0.42341191 0.87000061] [0.30684202 0.17362538 0.09850642] [0.85058312 0.94357317 0.70132427] [0.38253567 0.3440562 0.76438096] [0.11480513 0.24909497 0.73358209] [0.78974902 0.39045146 0.06945593] [0.02852378 0.51401028 0.04180752] [0.80885319 0.03180933 0.61870623] [0.09850342 0.3276775 0.20300015] [0.10476438 0.96641731 0.69375958]] spacegroup = 9 cell = [[13.76, 0, 0], [0, 11.7643, 0], [-4.7621327807513, 0, 5.491588551457]] ========================================= Step Time Energy fmax BFGS: 0 20:42:19 -212.163893 18.485779 BFGS: 1 20:42:19 -235.135119 11.667624 BFGS: 2 20:42:19 -238.366510 55.737264 BFGS: 3 20:42:19 -251.523706 29.634115 BFGS: 4 20:42:19 -250.183657 50.721310 BFGS: 5 20:42:19 -234.836223 38.279820 BFGS: 6 20:42:19 -240.407576 30.835016 BFGS: 7 20:42:19 -237.734921 30.170166 BFGS: 8 20:42:19 -243.195379 24.391191 BFGS: 9 20:42:19 -250.949498 45.276312 BFGS: 10 20:42:20 -251.580250 28.345407 BFGS: 11 20:42:20 -247.686480 48.288794 BFGS: 12 20:42:20 -251.548870 30.416140 BFGS: 13 20:42:20 -247.205404 47.391185 BFGS: 14 20:42:20 -243.410644 26.228630 BFGS: 15 20:42:20 -254.860280 38.112444 BFGS: 16 20:42:20 -253.908846 42.299423 BFGS: 17 20:42:20 -259.129790 27.940752 BFGS: 18 20:42:20 -253.354759 39.044768 BFGS: 19 20:42:20 -254.774050 18.463635 BFGS: 20 20:42:20 -255.888334 19.029396 BFGS: 21 20:42:20 -256.526059 8.824690 BFGS: 22 20:42:20 -256.846899 11.557871 BFGS: 23 20:42:20 -257.160745 5.716656 BFGS: 24 20:42:20 -253.989999 54.263690 BFGS: 25 20:42:20 -257.251084 6.715175 BFGS: 26 20:42:20 -257.227615 9.768323 BFGS: 27 20:42:20 -258.256132 37.481790 BFGS: 28 20:42:21 -258.816214 23.720346 BFGS: 29 20:42:21 -259.617948 29.607212 BFGS: 30 20:42:21 -260.578221 11.700685 BFGS: 31 20:42:21 -260.575892 18.394267 BFGS: 32 20:42:21 -261.077214 4.688912 BFGS: 33 20:42:21 -261.154547 2.328664 BFGS: 34 20:42:21 -261.256625 2.915792 BFGS: 35 20:42:21 -261.326116 2.576120 BFGS: 36 20:42:21 -261.441020 3.609554 BFGS: 37 20:42:21 -261.571739 3.609916 BFGS: 38 20:42:21 -261.676305 4.779037 BFGS: 39 20:42:21 -261.763010 5.139639 BFGS: 40 20:42:21 -261.826401 3.319866 BFGS: 41 20:42:21 -261.923806 1.204763 BFGS: 42 20:42:21 -261.954310 1.502559 BFGS: 43 20:42:21 -262.005497 1.613866 BFGS: 44 20:42:21 -262.032997 0.655631 BFGS: 45 20:42:22 -262.040855 0.633518 BFGS: 46 20:42:22 -262.056816 0.430357 BFGS: 47 20:42:22 -262.067381 0.490793 BFGS: 48 20:42:22 -262.080736 0.501502 BFGS: 49 20:42:22 -262.082977 0.975613 BFGS: 50 20:42:22 -262.088532 0.317435 BFGS: 51 20:42:22 -262.093782 0.980248 BFGS: 52 20:42:22 -262.101229 0.727012 BFGS: 53 20:42:22 -262.117375 0.546663 BFGS: 54 20:42:22 -262.134431 0.739332 BFGS: 55 20:42:22 -262.152755 1.119419 BFGS: 56 20:42:22 -262.171673 1.368919 BFGS: 57 20:42:22 -262.191290 1.487410 BFGS: 58 20:42:22 -262.211320 1.505598 BFGS: 59 20:42:22 -262.231555 1.441811 BFGS: 60 20:42:22 -262.249399 1.307415 BFGS: 61 20:42:22 -262.266871 1.128768 BFGS: 62 20:42:22 -262.281683 1.176226 BFGS: 63 20:42:23 -262.298598 0.709129 BFGS: 64 20:42:23 -262.308593 0.720911 BFGS: 65 20:42:23 -262.320208 0.488287 BFGS: 66 20:42:23 -262.329433 0.401360 BFGS: 67 20:42:23 -262.340216 0.322082 BFGS: 68 20:42:23 -262.348589 0.290696 BFGS: 69 20:42:23 -262.355635 0.695155 BFGS: 70 20:42:23 -262.362976 0.309659 BFGS: 71 20:42:23 -262.374683 1.135986 BFGS: 72 20:42:23 -262.384418 0.576675 BFGS: 73 20:42:23 -262.398713 2.103885 BFGS: 74 20:42:23 -262.410363 0.693611 BFGS: 75 20:42:23 -262.432447 0.842694 BFGS: 76 20:42:23 -262.463398 5.547982 BFGS: 77 20:42:23 -262.485479 2.165347 BFGS: 78 20:42:23 -262.500421 0.975381 BFGS: 79 20:42:23 -262.511818 0.953438 BFGS: 80 20:42:23 -262.521618 0.580256 BFGS: 81 20:42:23 -262.526631 0.972898 BFGS: 82 20:42:23 -262.534480 1.525324 BFGS: 83 20:42:24 -262.537560 1.069969 BFGS: 84 20:42:24 -262.539618 0.276972 BFGS: 85 20:42:24 -262.540199 0.301727 BFGS: 86 20:42:24 -262.541978 0.401159 BFGS: 87 20:42:24 -262.544584 0.700207 BFGS: 88 20:42:24 -262.548253 0.894621 BFGS: 89 20:42:24 -262.553293 0.880972 BFGS: 90 20:42:24 -262.559813 0.627527 BFGS: 91 20:42:24 -262.566692 0.814337 BFGS: 92 20:42:24 -262.575976 1.290647 BFGS: 93 20:42:24 -262.586024 1.195090 BFGS: 94 20:42:24 -262.594101 2.856272 BFGS: 95 20:42:24 -262.600757 0.897646 BFGS: 96 20:42:24 -262.607697 2.277286 BFGS: 97 20:42:24 -262.612806 1.842331 BFGS: 98 20:42:24 -262.617277 1.122175 BFGS: 99 20:42:24 -262.622327 1.203457 BFGS: 100 20:42:24 -262.628095 0.394463 BFGS: 101 20:42:24 -262.629486 1.594889 BFGS: 102 20:42:24 -262.633758 0.573372 BFGS: 103 20:42:24 -262.635863 0.639049 BFGS: 104 20:42:25 -262.638913 0.373226 BFGS: 105 20:42:25 -262.641501 0.877463 BFGS: 106 20:42:25 -262.644278 0.777845 BFGS: 107 20:42:25 -262.648795 0.480330 BFGS: 108 20:42:25 -262.652640 0.358783 BFGS: 109 20:42:25 -262.654128 1.682278 BFGS: 110 20:42:25 -262.657135 0.457965 BFGS: 111 20:42:25 -262.660086 0.619274 BFGS: 112 20:42:25 -262.664874 0.558060 BFGS: 113 20:42:25 -262.669215 0.477433 BFGS: 114 20:42:25 -262.670979 0.879057 BFGS: 115 20:42:25 -262.675381 0.639801 BFGS: 116 20:42:25 -262.678092 0.767932 BFGS: 117 20:42:25 -262.681572 0.729967 BFGS: 118 20:42:25 -262.686445 0.505420 BFGS: 119 20:42:25 -262.687314 0.701092 BFGS: 120 20:42:25 -262.689416 0.706378 BFGS: 121 20:42:25 -262.691037 0.710477 BFGS: 122 20:42:25 -262.691036 1.100287 BFGS: 123 20:42:25 -262.694175 0.608568 BFGS: 124 20:42:25 -262.697448 1.327004 BFGS: 125 20:42:26 -262.699182 0.816478 BFGS: 126 20:42:26 -262.701387 0.336896 BFGS: 127 20:42:26 -262.705432 0.976031 BFGS: 128 20:42:26 -262.709956 0.898856 BFGS: 129 20:42:26 -262.721566 0.507982 BFGS: 130 20:42:26 -262.724900 2.511945 BFGS: 131 20:42:26 -262.731309 0.954638 BFGS: 132 20:42:26 -262.737692 0.736610 BFGS: 133 20:42:26 -262.748403 1.133710 BFGS: 134 20:42:26 -262.752734 0.625357 BFGS: 135 20:42:26 -262.758693 0.802162 BFGS: 136 20:42:26 -262.760478 0.873444 BFGS: 137 20:42:26 -262.765682 1.410152 BFGS: 138 20:42:26 -262.769373 0.703793 BFGS: 139 20:42:26 -262.774604 0.353979 BFGS: 140 20:42:26 -262.779789 0.274444 BFGS: 141 20:42:26 -262.787443 1.073206 BFGS: 142 20:42:26 -262.791434 1.398406 BFGS: 143 20:42:26 -262.796168 1.518997 BFGS: 144 20:42:26 -262.803728 1.210531 BFGS: 145 20:42:27 -262.810545 0.880858 BFGS: 146 20:42:27 -262.819165 1.043337 BFGS: 147 20:42:27 -262.827620 1.375096 BFGS: 148 20:42:27 -262.832263 1.783838 BFGS: 149 20:42:27 -262.844160 1.241415 BFGS: 150 20:42:27 -262.855395 1.191479 BFGS: 151 20:42:27 -262.858542 0.946315 BFGS: 152 20:42:27 -262.860227 0.904703 BFGS: 153 20:42:27 -262.861311 0.766849 BFGS: 154 20:42:27 -262.864173 0.430998 BFGS: 155 20:42:27 -262.866777 0.592495 BFGS: 156 20:42:27 -262.871769 0.896031 BFGS: 157 20:42:27 -262.875701 1.146213 BFGS: 158 20:42:27 -262.882842 1.005395 BFGS: 159 20:42:27 -262.879086 1.315779 BFGS: 160 20:42:27 -262.882453 1.266775 BFGS: 161 20:42:27 -262.883791 0.852843 BFGS: 162 20:42:27 -262.891647 0.706961 BFGS: 163 20:42:27 -262.884941 1.041027 BFGS: 164 20:42:27 -262.886892 0.694039 BFGS: 165 20:42:27 -262.895916 0.855968 BFGS: 166 20:42:28 -262.891411 0.783700 BFGS: 167 20:42:28 -262.894851 0.666446 BFGS: 168 20:42:28 -262.897497 0.394010 BFGS: 169 20:42:28 -262.899275 0.763875 BFGS: 170 20:42:28 -262.900970 0.245796 BFGS: 171 20:42:28 -262.902194 0.359714 BFGS: 172 20:42:28 -262.903070 0.583051 BFGS: 173 20:42:28 -262.905620 0.450109 BFGS: 174 20:42:28 -262.908422 0.425858 BFGS: 175 20:42:28 -262.909649 0.609824 BFGS: 176 20:42:28 -262.911329 0.625239 BFGS: 177 20:42:28 -262.913379 0.285714 BFGS: 178 20:42:28 -262.914029 0.505134 BFGS: 179 20:42:28 -262.915554 0.465040 BFGS: 180 20:42:28 -262.916828 0.307768 BFGS: 181 20:42:28 -262.917562 0.558470 BFGS: 182 20:42:28 -262.918418 0.532258 BFGS: 183 20:42:28 -262.919807 0.451414 BFGS: 184 20:42:28 -262.920448 0.241720 BFGS: 185 20:42:29 -262.920790 0.403661 BFGS: 186 20:42:29 -262.921620 0.281027 BFGS: 187 20:42:29 -262.921890 0.135335 BFGS: 188 20:42:29 -262.921321 0.122042 BFGS: 189 20:42:29 -262.921528 0.097856 BFGS: 190 20:42:29 -262.927776 0.126503 BFGS: 191 20:42:29 -262.921838 0.105268 BFGS: 192 20:42:29 -262.922861 0.141516 BFGS: 193 20:42:29 -262.923600 0.200849 BFGS: 194 20:42:29 -262.924016 0.276554 BFGS: 195 20:42:29 -262.924592 0.328820 BFGS: 196 20:42:29 -262.924807 0.521660 BFGS: 197 20:42:29 -262.930892 0.190371 BFGS: 198 20:42:29 -262.931218 0.666772 BFGS: 199 20:42:29 -262.931851 0.673189 BFGS: 200 20:42:29 -262.926400 0.325452 BFGS: 201 20:42:29 -262.927020 0.276154 BFGS: 202 20:42:29 -262.927269 0.302669 BFGS: 203 20:42:30 -262.927614 0.099483 BFGS: 204 20:42:30 -262.934069 0.162162 BFGS: 205 20:42:30 -262.928205 0.289528 BFGS: 206 20:42:30 -262.934435 0.242902 BFGS: 207 20:42:30 -262.928612 0.252004 BFGS: 208 20:42:30 -262.935239 0.277023 BFGS: 209 20:42:30 -262.936178 0.353745 BFGS: 210 20:42:30 -262.937377 0.330677 BFGS: 211 20:42:30 -262.938654 0.327285 BFGS: 212 20:42:30 -262.939925 0.302630 BFGS: 213 20:42:30 -262.941166 0.212404 BFGS: 214 20:42:30 -262.942120 0.247833 BFGS: 215 20:42:30 -262.936838 0.085032 BFGS: 216 20:42:30 -262.937135 0.253005 BFGS: 217 20:42:30 -262.937263 0.122762 BFGS: 218 20:42:30 -262.937312 0.054769 BFGS: 219 20:42:30 -262.937429 0.050236 BFGS: 220 20:42:30 -262.937601 0.021006 BFGS: 221 20:42:30 -262.937874 0.092241 BFGS: 222 20:42:31 -262.938373 0.210269 BFGS: 223 20:42:31 -262.940935 0.307929 BFGS: 224 20:42:31 -262.941741 0.308447 BFGS: 225 20:42:31 -262.941865 0.873143 BFGS: 226 20:42:31 -262.942135 0.312789 BFGS: 227 20:42:31 -262.942423 0.229297 BFGS: 228 20:42:31 -262.942486 0.110374 BFGS: 229 20:42:31 -262.942538 0.098271 BFGS: 230 20:42:31 -262.942606 0.062760 BFGS: 231 20:42:31 -262.942693 0.091418 BFGS: 232 20:42:31 -262.942864 0.083619 BFGS: 233 20:42:31 -262.943256 0.139429 BFGS: 234 20:42:31 -262.942671 0.195438 BFGS: 235 20:42:31 -262.944082 0.199908 BFGS: 236 20:42:31 -262.943476 0.232663 BFGS: 237 20:42:31 -262.943657 0.153243 BFGS: 238 20:42:31 -262.943735 0.178307 BFGS: 239 20:42:31 -262.943778 0.142800 BFGS: 240 20:42:32 -262.945076 0.106075 BFGS: 241 20:42:32 -262.945167 0.148624 BFGS: 242 20:42:32 -262.945384 0.153073 BFGS: 243 20:42:32 -262.951982 0.191084 BFGS: 244 20:42:32 -262.952841 0.422951 BFGS: 245 20:42:32 -262.953695 0.346626 BFGS: 246 20:42:32 -262.954146 0.281312 BFGS: 247 20:42:32 -262.954557 0.168252 BFGS: 248 20:42:32 -262.954726 0.082327 BFGS: 249 20:42:32 -262.954994 0.143552 BFGS: 250 20:42:32 -262.955203 0.154789 BFGS: 251 20:42:32 -262.955727 0.169040 BFGS: 252 20:42:32 -262.951209 0.203350 BFGS: 253 20:42:32 -262.951508 0.352980 BFGS: 254 20:42:32 -262.958045 0.266999 BFGS: 255 20:42:32 -262.952143 0.170269 BFGS: 256 20:42:32 -262.952264 0.131074 BFGS: 257 20:42:32 -262.953665 0.132347 BFGS: 258 20:42:32 -262.953752 0.098515 BFGS: 259 20:42:33 -262.953884 0.120153 BFGS: 260 20:42:33 -262.953990 0.212546 BFGS: 261 20:42:33 -262.954126 0.221397 BFGS: 262 20:42:33 -262.954237 0.256742 BFGS: 263 20:42:33 -262.954449 0.243731 BFGS: 264 20:42:33 -262.954673 0.153684 BFGS: 265 20:42:33 -262.954879 0.136650 BFGS: 266 20:42:33 -262.955775 0.176865 BFGS: 267 20:42:33 -262.954234 0.218557 BFGS: 268 20:42:33 -262.954518 0.199129 BFGS: 269 20:42:33 -262.954944 0.229466 BFGS: 270 20:42:33 -262.955449 0.238367 BFGS: 271 20:42:33 -262.956124 0.194708 BFGS: 272 20:42:33 -262.956728 0.249318 BFGS: 273 20:42:33 -262.957427 0.174469 BFGS: 274 20:42:33 -262.958049 0.369399 BFGS: 275 20:42:33 -262.958855 0.274832 BFGS: 276 20:42:33 -262.959304 0.214808 BFGS: 277 20:42:33 -262.959780 0.196907 BFGS: 278 20:42:34 -262.959827 0.416604 BFGS: 279 20:42:34 -262.959991 0.270299 BFGS: 280 20:42:34 -262.959985 0.353255 BFGS: 281 20:42:34 -262.960100 0.064751 BFGS: 282 20:42:34 -262.960187 0.149883 BFGS: 283 20:42:34 -262.960383 0.255076 BFGS: 284 20:42:34 -262.960666 0.318559 BFGS: 285 20:42:34 -262.961055 0.172124 BFGS: 286 20:42:34 -262.963284 0.391974 BFGS: 287 20:42:34 -262.962165 0.492863 BFGS: 288 20:42:34 -262.962471 0.480264 BFGS: 289 20:42:34 -262.963093 0.476155 BFGS: 290 20:42:34 -262.963855 0.496882 BFGS: 291 20:42:34 -262.964745 0.649567 BFGS: 292 20:42:34 -262.965438 0.402126 BFGS: 293 20:42:34 -262.966687 0.510661 BFGS: 294 20:42:34 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-263.072869 0.000000 BFGS: 9901 21:19:44 -263.072869 0.000000 BFGS: 9902 21:19:44 -263.072869 0.000000 BFGS: 9903 21:19:44 -263.072869 0.000000 BFGS: 9904 21:19:45 -263.072869 0.000000 BFGS: 9905 21:19:45 -263.072869 0.000000 BFGS: 9906 21:19:45 -263.072869 0.000000 BFGS: 9907 21:19:45 -263.072869 0.000000 BFGS: 9908 21:19:45 -263.072869 0.000000 BFGS: 9909 21:19:45 -263.072869 0.000000 BFGS: 9910 21:19:45 -263.072869 0.000000 BFGS: 9911 21:19:45 -263.072869 0.000000 BFGS: 9912 21:19:45 -263.072869 0.000000 BFGS: 9913 21:19:45 -263.072869 0.000000 BFGS: 9914 21:19:45 -263.072869 0.000000 BFGS: 9915 21:19:45 -263.072869 0.000000 BFGS: 9916 21:19:45 -263.072869 0.000000 BFGS: 9917 21:19:45 -263.072869 0.000000 BFGS: 9918 21:19:45 -263.072869 0.000000 BFGS: 9919 21:19:46 -263.072869 0.000000 BFGS: 9920 21:19:46 -263.072869 0.000000 BFGS: 9921 21:19:46 -263.072869 0.000000 BFGS: 9922 21:19:46 -263.072869 0.000000 BFGS: 9923 21:19:46 -263.072869 0.000000 BFGS: 9924 21:19:46 -263.072869 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-263.072869 0.000000 BFGS: 9974 21:19:50 -263.072869 0.000000 BFGS: 9975 21:19:50 -263.072869 0.000000 BFGS: 9976 21:19:51 -263.072869 0.000000 BFGS: 9977 21:19:51 -263.072869 0.000000 BFGS: 9978 21:19:51 -263.072869 0.000000 BFGS: 9979 21:19:51 -263.072869 0.000000 BFGS: 9980 21:19:51 -263.072869 0.000000 BFGS: 9981 21:19:51 -263.072869 0.000000 BFGS: 9982 21:19:51 -263.072869 0.000000 BFGS: 9983 21:19:52 -263.072869 0.000000 BFGS: 9984 21:19:52 -263.072869 0.000000 BFGS: 9985 21:19:52 -263.072869 0.000000 BFGS: 9986 21:19:52 -263.072869 0.000000 BFGS: 9987 21:19:52 -263.072869 0.000000 BFGS: 9988 21:19:53 -263.072869 0.000000 BFGS: 9989 21:19:53 -263.072869 0.000000 BFGS: 9990 21:19:53 -263.072869 0.000000 BFGS: 9991 21:19:53 -263.072869 0.000000 BFGS: 9992 21:19:53 -263.072869 0.000000 BFGS: 9993 21:19:54 -263.072869 0.000000 BFGS: 9994 21:19:54 -263.072869 0.000000 BFGS: 9995 21:19:54 -263.072869 0.000000 BFGS: 9996 21:19:54 -263.072869 0.000000 BFGS: 9997 21:19:54 -263.072869 0.000000 BFGS: 9998 21:19:55 -263.072869 0.000000 BFGS: 9999 21:19:55 -263.072869 0.000000 BFGS: 10000 21:19:55 -263.072869 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6979053905298451e-07 eV/Angstrom Maximum stress component: 9.96709381382535e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.25732261e-01 3.33022557e-01 7.51116770e-01] [1.25732261e-01 6.66977443e-01 2.51116770e-01] [6.25732261e-01 8.33022557e-01 7.51116770e-01] [6.25732261e-01 1.66977443e-01 2.51116770e-01] [7.64586454e-01 3.38306142e-01 9.91812457e-02] [7.64586454e-01 6.61693858e-01 5.99181246e-01] [2.64586454e-01 8.38306142e-01 9.91812457e-02] [2.64586454e-01 1.61693858e-01 5.99181246e-01] [8.99831740e-01 4.88584590e-01 9.53007240e-01] [8.99831740e-01 5.11415410e-01 4.53007240e-01] [3.99831740e-01 9.88584590e-01 9.53007240e-01] [3.99831740e-01 1.14154104e-02 4.53007240e-01] [6.10353579e-04 8.40406492e-01 8.12477082e-01] [6.10353579e-04 1.59593508e-01 3.12477082e-01] [5.00610354e-01 3.40406492e-01 8.12477082e-01] [5.00610354e-01 6.59593508e-01 3.12477082e-01] [2.54352846e-01 2.41499513e-01 9.76357214e-01] [2.54352846e-01 7.58500487e-01 4.76357214e-01] [7.54352846e-01 7.41499513e-01 9.76357214e-01] [7.54352846e-01 2.58500487e-01 4.76357214e-01] [5.05011401e-02 4.44001845e-01 1.25599456e-01] [5.05011401e-02 5.55998155e-01 6.25599456e-01] [5.50501140e-01 9.44001845e-01 1.25599456e-01] [5.50501140e-01 5.59981553e-02 6.25599456e-01] [6.64863403e-01 4.23225846e-01 7.95886142e-01] [6.64863403e-01 5.76774154e-01 2.95886142e-01] [1.64863403e-01 9.23225846e-01 7.95886142e-01] [1.64863403e-01 7.67741537e-02 2.95886142e-01] [3.42402443e-01 2.16463949e-01 1.64823202e-01] [3.42402443e-01 7.83536051e-01 6.64823202e-01] [8.42402443e-01 7.16463949e-01 1.64823202e-01] [8.42402443e-01 2.83536051e-01 6.64823202e-01] [8.63173901e-01 9.01339842e-01 7.30038444e-01] [8.63173901e-01 9.86601578e-02 2.30038444e-01] [3.63173901e-01 4.01339842e-01 7.30038444e-01] [3.63173901e-01 5.98660158e-01 2.30038444e-01] [4.23570396e-01 3.05140465e-01 7.60344945e-01] [4.23570396e-01 6.94859535e-01 2.60344945e-01] [9.23570396e-01 8.05140465e-01 7.60344945e-01] [9.23570396e-01 1.94859535e-01 2.60344945e-01] [1.59514191e-01 2.47953504e-01 7.53487486e-01] [1.59514191e-01 7.52046496e-01 2.53487486e-01] [6.59514191e-01 7.47953504e-01 7.53487486e-01] [6.59514191e-01 2.52046496e-01 2.53487486e-01] [7.64155876e-01 4.18273089e-01 8.00907433e-03] [7.64155876e-01 5.81726911e-01 5.08009074e-01] [2.64155876e-01 9.18273089e-01 8.00907433e-03] [2.64155876e-01 8.17269114e-02 5.08009074e-01] [9.76998916e-01 5.32495744e-01 4.30008335e-02] [9.76998916e-01 4.67504256e-01 5.43000834e-01] [4.76998916e-01 3.24957437e-02 4.30008335e-02] [4.76998916e-01 9.67504256e-01 5.43000834e-01] [7.94295480e-01 9.74358705e-01 6.92447188e-01] [7.94295480e-01 2.56412949e-02 1.92447188e-01] [2.94295480e-01 4.74358705e-01 6.92447188e-01] [2.94295480e-01 5.25641295e-01 1.92447188e-01] [1.02340973e-01 3.50781067e-01 1.82882780e-01] [1.02340973e-01 6.49218933e-01 6.82882780e-01] [6.02340973e-01 8.50781067e-01 1.82882780e-01] [6.02340973e-01 1.49218933e-01 6.82882780e-01] [8.08182570e-02 9.45811442e-01 5.95774702e-01] [8.08182570e-02 5.41885583e-02 9.57747017e-02] [5.80818257e-01 4.45811442e-01 5.95774702e-01] [5.80818257e-01 5.54188558e-01 9.57747017e-02]] cellpar = Cell([[14.559977389025434, -3.7815286463479045e-16, 2.166343811186547], [9.52873216125644e-16, 11.026542794462385, 1.8197257679680533e-15], [-4.369662978712248, -2.4376829705350584e-16, 4.731895633903154]]) forces = [[-3.86721315e-08 6.95270970e-08 1.09255657e-08] [-3.86721315e-08 -6.95270970e-08 1.09255657e-08] [-3.86721315e-08 6.95270970e-08 1.09255657e-08] [-3.86721315e-08 -6.95270970e-08 1.09255657e-08] [-2.66921327e-08 -5.08732879e-08 -1.44425635e-08] [-2.66921327e-08 5.08732879e-08 -1.44425635e-08] [-2.66921327e-08 -5.08732879e-08 -1.44425635e-08] [-2.66921327e-08 5.08732879e-08 -1.44425635e-08] [ 7.46759422e-08 1.05145881e-07 6.51117788e-08] [ 7.46759422e-08 -1.05145881e-07 6.51117788e-08] [ 7.46759422e-08 1.05145881e-07 6.51117788e-08] [ 7.46759422e-08 -1.05145881e-07 6.51117788e-08] [ 8.72934627e-09 -3.46679333e-08 -9.37372271e-09] [ 8.72934627e-09 3.46679333e-08 -9.37372271e-09] [ 8.72934627e-09 -3.46679333e-08 -9.37372271e-09] [ 8.72934627e-09 3.46679333e-08 -9.37372271e-09] [ 2.82363846e-09 1.95057481e-08 3.38816015e-08] [ 2.82363846e-09 -1.95057481e-08 3.38816015e-08] [ 2.82363846e-09 1.95057481e-08 3.38816015e-08] [ 2.82363846e-09 -1.95057481e-08 3.38816015e-08] [-1.75262191e-08 4.09514194e-08 -1.37681818e-08] [-1.75262191e-08 -4.09514194e-08 -1.37681818e-08] [-1.75262191e-08 4.09514194e-08 -1.37681818e-08] [-1.75262191e-08 -4.09514194e-08 -1.37681818e-08] [-4.95476845e-08 -5.60632155e-08 -1.50822939e-08] [-4.95476845e-08 5.60632155e-08 -1.50822939e-08] [-4.95476845e-08 -5.60632155e-08 -1.50822939e-08] [-4.95476845e-08 5.60632155e-08 -1.50822939e-08] [ 8.22098919e-09 -9.33077806e-10 1.35792269e-08] [ 8.22098919e-09 9.33077806e-10 1.35792269e-08] [ 8.22098919e-09 -9.33077806e-10 1.35792269e-08] [ 8.22098919e-09 9.33077806e-10 1.35792269e-08] [-1.03824522e-08 -1.66230910e-08 -8.76284348e-09] [-1.03824522e-08 1.66230910e-08 -8.76284348e-09] [-1.03824522e-08 -1.66230910e-08 -8.76284348e-09] [-1.03824522e-08 1.66230910e-08 -8.76284348e-09] [-1.52757263e-11 4.85961665e-08 1.66543139e-09] [-1.52757263e-11 -4.85961665e-08 1.66543139e-09] [-1.52757263e-11 4.85961665e-08 1.66543139e-09] [-1.52757263e-11 -4.85961665e-08 1.66543139e-09] [ 6.33404998e-09 -8.95124349e-08 -5.57792975e-08] [ 6.33404998e-09 8.95124349e-08 -5.57792975e-08] [ 6.33404998e-09 -8.95124349e-08 -5.57792975e-08] [ 6.33404998e-09 8.95124349e-08 -5.57792975e-08] [ 8.69684533e-08 6.80681295e-08 1.03132745e-07] [ 8.69684533e-08 -6.80681295e-08 1.03132745e-07] [ 8.69684533e-08 6.80681295e-08 1.03132745e-07] [ 8.69684533e-08 -6.80681295e-08 1.03132745e-07] [-3.46171463e-08 -1.69790539e-07 -2.93739748e-08] [-3.46171463e-08 1.69790539e-07 -2.93739748e-08] [-3.46171463e-08 -1.69790539e-07 -2.93739748e-08] [-3.46171463e-08 1.69790539e-07 -2.93739748e-08] [ 1.27413121e-08 -9.28070639e-09 7.86522181e-09] [ 1.27413121e-08 9.28070639e-09 7.86522181e-09] [ 1.27413121e-08 -9.28070639e-09 7.86522181e-09] [ 1.27413121e-08 9.28070639e-09 7.86522181e-09] [-1.13752583e-08 1.41118857e-08 -5.91032852e-09] [-1.13752583e-08 -1.41118857e-08 -5.91032852e-09] [-1.13752583e-08 1.41118857e-08 -5.91032852e-09] [-1.13752583e-08 -1.41118857e-08 -5.91032852e-09] [-1.16654332e-08 2.46649304e-08 -8.36683568e-08] [-1.16654332e-08 -2.46649304e-08 -8.36683568e-08] [-1.16654332e-08 2.46649304e-08 -8.36683568e-08] [-1.16654332e-08 -2.46649304e-08 -8.36683568e-08]] stress = [ 2.07732488e-10 7.54260919e-11 -9.96709381e-10 3.55471969e-25 2.16706002e-11 -3.08460550e-26] energy per atom = -4.032083951800248 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0