element(s): ['O', 'V'] AFLOW prototype label: A2B_tP48_138_2ij_j Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5575', '0.89810108', '0.40782825', '0.62584756', '0.40557164', '0.12462951', '0.39943222', '0.75011755', '0.62494643', '0.45415099', '0.749784', '0.37489397'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[1.5782825e-01 6.5782825e-01 3.7584756e-01] [1.5557164e-01 6.5557164e-01 8.7462951e-01] [1.4943222e-01 1.1755000e-04 3.7494643e-01] [2.0415099e-01 9.9978400e-01 1.2489397e-01]] spacegroup = 138 cell = [[8.5575, 0, 0], [0, 8.5575, 0], [0, 0, 7.6855]] ========================================= Step Time Energy fmax BFGS: 0 16:13:41 -286.254182 6.908849 BFGS: 1 16:13:42 -291.167614 2.638758 BFGS: 2 16:13:43 -290.806323 5.326499 BFGS: 3 16:13:43 -291.528580 4.300144 BFGS: 4 16:13:44 -292.227186 2.780964 BFGS: 5 16:13:45 -292.913822 3.542252 BFGS: 6 16:13:45 -293.549444 3.871353 BFGS: 7 16:13:46 -293.990130 3.577728 BFGS: 8 16:13:47 -294.318281 4.032354 BFGS: 9 16:13:47 -294.650687 4.196164 BFGS: 10 16:13:48 -295.029783 4.974126 BFGS: 11 16:13:48 -295.872962 2.932230 BFGS: 12 16:13:49 -295.846805 3.388935 BFGS: 13 16:13:49 -296.036835 2.489045 BFGS: 14 16:13:50 -296.198041 2.784507 BFGS: 15 16:13:51 -296.373104 1.113244 BFGS: 16 16:13:51 -296.503227 0.901529 BFGS: 17 16:13:52 -296.616542 1.003439 BFGS: 18 16:13:52 -296.721426 1.268805 BFGS: 19 16:13:52 -296.821052 1.476800 BFGS: 20 16:13:53 -296.916776 1.639352 BFGS: 21 16:13:53 -297.009270 1.771607 BFGS: 22 16:13:54 -297.098962 1.885987 BFGS: 23 16:13:54 -297.186198 1.991459 BFGS: 24 16:13:55 -297.271305 2.093788 BFGS: 25 16:13:55 -297.354603 2.196104 BFGS: 26 16:13:56 -297.436401 2.299583 BFGS: 27 16:13:56 -297.516988 2.404121 BFGS: 28 16:13:57 -297.596631 2.508909 BFGS: 29 16:13:57 -297.675564 2.612852 BFGS: 30 16:13:58 -297.753994 2.714841 BFGS: 31 16:13:58 -297.832093 2.813901 BFGS: 32 16:13:59 -297.910008 2.909249 BFGS: 33 16:13:59 -297.987859 3.000304 BFGS: 34 16:14:00 -298.065743 3.086671 BFGS: 35 16:14:00 -298.143738 3.168110 BFGS: 36 16:14:01 -298.221907 3.244504 BFGS: 37 16:14:01 -298.300296 3.315832 BFGS: 38 16:14:01 -298.378944 3.382143 BFGS: 39 16:14:02 -298.457878 3.443539 BFGS: 40 16:14:02 -298.537119 3.500155 BFGS: 41 16:14:03 -298.616682 3.552153 BFGS: 42 16:14:04 -298.696576 3.599707 BFGS: 43 16:14:04 -298.776808 3.643002 BFGS: 44 16:14:05 -298.857382 3.682226 BFGS: 45 16:14:06 -298.938298 3.717566 BFGS: 46 16:14:06 -299.019555 3.749208 BFGS: 47 16:14:07 -299.101153 3.777333 BFGS: 48 16:14:07 -299.183088 3.802117 BFGS: 49 16:14:08 -299.265357 3.823732 BFGS: 50 16:14:09 -299.347956 3.842339 BFGS: 51 16:14:10 -299.430880 3.858097 BFGS: 52 16:14:11 -299.514126 3.871155 BFGS: 53 16:14:12 -299.597689 3.881659 BFGS: 54 16:14:13 -299.681565 3.889745 BFGS: 55 16:14:13 -299.765748 3.895547 BFGS: 56 16:14:15 -299.850235 3.899190 BFGS: 57 16:14:16 -299.935021 3.900796 BFGS: 58 16:14:17 -300.020102 3.900483 BFGS: 59 16:14:18 -300.105471 3.898363 BFGS: 60 16:14:19 -300.191126 3.894546 BFGS: 61 16:14:20 -300.277060 3.889137 BFGS: 62 16:14:21 -300.363269 3.882239 BFGS: 63 16:14:22 -300.449746 3.873952 BFGS: 64 16:14:23 -300.536486 3.864374 BFGS: 65 16:14:24 -300.623484 3.853600 BFGS: 66 16:14:25 -300.710731 3.841726 BFGS: 67 16:14:26 -300.798222 3.828842 BFGS: 68 16:14:27 -300.885950 3.815042 BFGS: 69 16:14:28 -300.973907 3.800416 BFGS: 70 16:14:29 -301.062084 3.785054 BFGS: 71 16:14:30 -301.150475 3.769045 BFGS: 72 16:14:31 -301.239069 3.752480 BFGS: 73 16:14:32 -301.327860 3.735446 BFGS: 74 16:14:34 -301.416837 3.718031 BFGS: 75 16:14:34 -301.505991 3.700323 BFGS: 76 16:14:36 -301.595312 3.682408 BFGS: 77 16:14:37 -301.684791 3.664371 BFGS: 78 16:14:38 -301.774418 3.646297 BFGS: 79 16:14:39 -301.864182 3.628266 BFGS: 80 16:14:40 -301.954075 3.610358 BFGS: 81 16:14:41 -302.044084 3.592649 BFGS: 82 16:14:42 -302.134202 3.575214 BFGS: 83 16:14:43 -302.224417 3.558121 BFGS: 84 16:14:44 -302.314720 3.541439 BFGS: 85 16:14:45 -302.405103 3.525230 BFGS: 86 16:14:46 -302.495566 3.510165 BFGS: 87 16:14:47 -302.586047 3.492962 BFGS: 88 16:14:48 -302.676651 3.477959 BFGS: 89 16:14:49 -302.767322 3.464133 BFGS: 90 16:14:51 -302.858037 3.451156 BFGS: 91 16:14:51 -302.948786 3.438944 BFGS: 92 16:14:53 -303.039563 3.427494 BFGS: 93 16:14:54 -303.130365 3.416827 BFGS: 94 16:14:55 -303.221191 3.406972 BFGS: 95 16:14:56 -303.312042 3.397956 BFGS: 96 16:14:57 -303.402919 3.389803 BFGS: 97 16:14:58 -303.493826 3.382535 BFGS: 98 16:14:59 -303.584770 3.376171 BFGS: 99 16:15:00 -303.675758 3.370724 BFGS: 100 16:15:01 -303.766799 3.366208 BFGS: 101 16:15:02 -303.857904 3.362631 BFGS: 102 16:15:03 -303.949086 3.359999 BFGS: 103 16:15:04 -304.040360 3.358317 BFGS: 104 16:15:05 -304.131740 3.357589 BFGS: 105 16:15:06 -304.223245 3.357834 BFGS: 106 16:15:07 -304.314890 3.359141 BFGS: 107 16:15:09 -304.406689 3.361975 BFGS: 108 16:15:10 -304.498995 3.371555 BFGS: 109 16:15:11 -304.592636 3.389194 BFGS: 110 16:15:12 -304.687181 3.404279 BFGS: 111 16:15:13 -304.782241 3.413325 BFGS: 112 16:15:14 -304.877980 3.420430 BFGS: 113 16:15:16 -304.974513 3.427495 BFGS: 114 16:15:17 -305.071920 3.435102 BFGS: 115 16:15:18 -305.170283 3.443386 BFGS: 116 16:15:19 -305.269970 3.420510 BFGS: 117 16:15:20 -305.375209 3.365419 BFGS: 118 16:15:22 -305.482856 3.433434 BFGS: 119 16:15:23 -305.592668 3.721352 BFGS: 120 16:15:24 -305.701163 3.674794 BFGS: 121 16:15:25 -305.810955 3.699052 BFGS: 122 16:15:26 -305.921917 3.688707 BFGS: 123 16:15:27 -306.034294 3.699554 BFGS: 124 16:15:28 -306.148118 3.696849 BFGS: 125 16:15:29 -306.263505 3.702556 BFGS: 126 16:15:30 -306.380482 3.700355 BFGS: 127 16:15:30 -306.499041 3.701277 BFGS: 128 16:15:31 -306.618993 3.694701 BFGS: 129 16:15:32 -306.739797 3.688182 BFGS: 130 16:15:33 -306.859935 3.642695 BFGS: 131 16:15:34 -306.979238 3.666030 BFGS: 132 16:15:35 -307.096166 3.634881 BFGS: 133 16:15:36 -307.211506 3.681739 BFGS: 134 16:15:37 -307.325137 3.682121 BFGS: 135 16:15:38 -307.438051 3.746879 BFGS: 136 16:15:38 -307.550036 3.765243 BFGS: 137 16:15:39 -307.661366 3.838051 BFGS: 138 16:15:40 -307.771842 3.863606 BFGS: 139 16:15:41 -307.881651 3.935969 BFGS: 140 16:15:42 -307.990724 3.965026 BFGS: 141 16:15:43 -308.099240 4.033738 BFGS: 142 16:15:43 -308.207140 4.062619 BFGS: 143 16:15:44 -308.314599 4.128301 BFGS: 144 16:15:45 -308.421514 4.153151 BFGS: 145 16:15:46 -308.528078 4.217916 BFGS: 146 16:15:47 -308.634117 4.234909 BFGS: 147 16:15:48 -308.739882 4.301453 BFGS: 148 16:15:49 -308.845093 4.307359 BFGS: 149 16:15:50 -308.950101 4.376988 BFGS: 150 16:15:50 -309.054504 4.371987 BFGS: 151 16:15:51 -309.158763 4.441072 BFGS: 152 16:15:52 -309.262393 4.430056 BFGS: 153 16:15:53 -309.365918 4.492418 BFGS: 154 16:15:54 -309.468837 4.478950 BFGS: 155 16:15:55 -309.571672 4.532603 BFGS: 156 16:15:55 -309.673931 4.515572 BFGS: 157 16:15:56 -309.776126 4.562517 BFGS: 158 16:15:57 -309.877752 4.538581 BFGS: 159 16:15:58 -309.979348 4.582061 BFGS: 160 16:15:58 -310.080355 4.547628 BFGS: 161 16:15:59 -310.181387 4.590531 BFGS: 162 16:16:00 -310.281790 4.543162 BFGS: 163 16:16:00 -310.382290 4.586029 BFGS: 164 16:16:01 -310.482131 4.526276 BFGS: 165 16:16:02 -310.582135 4.565194 BFGS: 166 16:16:03 -310.681488 4.495663 BFGS: 167 16:16:03 -310.781026 4.523015 BFGS: 168 16:16:04 -310.879895 4.440776 BFGS: 169 16:16:05 -310.978795 4.444041 BFGS: 170 16:16:06 -311.076705 4.325936 BFGS: 171 16:16:06 -311.174141 4.271301 BFGS: 172 16:16:07 -311.268776 4.045496 BFGS: 173 16:16:08 -311.359855 3.854327 BFGS: 174 16:16:09 -311.444325 3.401900 BFGS: 175 16:16:09 -311.522101 3.097514 BFGS: 176 16:16:10 -311.592892 2.534998 BFGS: 177 16:16:11 -311.662548 2.487418 BFGS: 178 16:16:11 -311.731067 2.080372 BFGS: 179 16:16:12 -311.804461 2.105700 BFGS: 180 16:16:12 -311.879392 1.859685 BFGS: 181 16:16:13 -311.953408 1.860328 BFGS: 182 16:16:13 -312.031294 1.722644 BFGS: 183 16:16:14 -312.112468 1.641197 BFGS: 184 16:16:15 -312.197117 1.492342 BFGS: 185 16:16:15 -312.301114 2.020775 BFGS: 186 16:16:16 -312.448285 2.566276 BFGS: 187 16:16:16 -312.606145 2.798115 BFGS: 188 16:16:17 -312.739861 2.623556 BFGS: 189 16:16:17 -312.834775 2.382413 BFGS: 190 16:16:18 -312.921165 2.185444 BFGS: 191 16:16:18 -313.002667 2.034116 BFGS: 192 16:16:19 -313.079918 1.921367 BFGS: 193 16:16:20 -313.153000 1.834838 BFGS: 194 16:16:20 -313.222071 1.768263 BFGS: 195 16:16:21 -313.284232 1.643392 BFGS: 196 16:16:21 -313.338346 1.515261 BFGS: 197 16:16:22 -313.387218 1.280536 BFGS: 198 16:16:22 -313.432841 1.347408 BFGS: 199 16:16:23 -313.474127 1.207090 BFGS: 200 16:16:24 -313.511476 1.214832 BFGS: 201 16:16:24 -313.544418 1.112011 BFGS: 202 16:16:25 -313.572426 1.102183 BFGS: 203 16:16:25 -313.595061 1.073609 BFGS: 204 16:16:26 -313.603996 1.124174 BFGS: 205 16:16:26 -313.619776 1.444981 BFGS: 206 16:16:27 -313.628877 1.271051 BFGS: 207 16:16:28 -313.643593 1.231179 BFGS: 208 16:16:28 -313.651429 0.989472 BFGS: 209 16:16:29 -313.680666 0.766019 BFGS: 210 16:16:29 -313.697554 0.519452 BFGS: 211 16:16:30 -313.746237 0.469806 BFGS: 212 16:16:30 -313.787531 1.115199 BFGS: 213 16:16:31 -313.829075 1.235863 BFGS: 214 16:16:32 -313.851948 1.052153 BFGS: 215 16:16:32 -313.874862 0.804770 BFGS: 216 16:16:33 -313.894913 0.543529 BFGS: 217 16:16:33 -313.912853 0.514791 BFGS: 218 16:16:34 -313.927697 0.507710 BFGS: 219 16:16:34 -313.936735 0.488211 BFGS: 220 16:16:35 -313.954121 0.377251 BFGS: 221 16:16:36 -313.964778 0.362939 BFGS: 222 16:16:36 -313.986937 0.571125 BFGS: 223 16:16:37 -314.021585 0.832262 BFGS: 224 16:16:37 -314.055070 0.973963 BFGS: 225 16:16:38 -314.083225 1.068063 BFGS: 226 16:16:38 -314.113168 1.135717 BFGS: 227 16:16:39 -314.145239 1.186556 BFGS: 228 16:16:39 -314.178243 1.228725 BFGS: 229 16:16:40 -314.211852 1.295340 BFGS: 230 16:16:40 -314.245931 1.390101 BFGS: 231 16:16:41 -314.279243 1.512893 BFGS: 232 16:16:42 -314.310484 1.631070 BFGS: 233 16:16:42 -314.342002 1.729980 BFGS: 234 16:16:43 -314.375253 1.813397 BFGS: 235 16:16:43 -314.407305 1.921844 BFGS: 236 16:16:44 -314.438808 2.028083 BFGS: 237 16:16:44 -314.469675 2.127891 BFGS: 238 16:16:45 -314.499375 2.222024 BFGS: 239 16:16:45 -314.528409 2.309140 BFGS: 240 16:16:46 -314.556692 2.387567 BFGS: 241 16:16:46 -314.584379 2.456591 BFGS: 242 16:16:47 -314.611785 2.514201 BFGS: 243 16:16:47 -314.639298 2.558289 BFGS: 244 16:16:48 -314.667398 2.585850 BFGS: 245 16:16:48 -314.696624 2.593169 BFGS: 246 16:16:49 -314.727559 2.575330 BFGS: 247 16:16:49 -314.760782 2.526114 BFGS: 248 16:16:50 -314.796835 2.437755 BFGS: 249 16:16:51 -314.836156 2.301610 BFGS: 250 16:16:51 -314.879004 2.110352 BFGS: 251 16:16:52 -314.925390 1.863821 BFGS: 252 16:16:52 -314.975108 1.580164 BFGS: 253 16:16:53 -315.026203 1.321316 BFGS: 254 16:16:53 -315.077029 1.176886 BFGS: 255 16:16:54 -315.126693 1.167471 BFGS: 256 16:16:55 -315.173027 1.576692 BFGS: 257 16:16:55 -315.203015 1.592170 BFGS: 258 16:16:56 -315.226827 1.781210 BFGS: 259 16:16:56 -315.250970 1.740177 BFGS: 260 16:16:57 -315.273691 1.657033 BFGS: 261 16:16:57 -315.295510 1.559182 BFGS: 262 16:16:58 -315.316971 1.445364 BFGS: 263 16:16:59 -315.338131 1.339613 BFGS: 264 16:16:59 -315.359369 1.241710 BFGS: 265 16:17:00 -315.380047 1.113095 BFGS: 266 16:17:00 -315.400322 1.088932 BFGS: 267 16:17:01 -315.420811 1.262898 BFGS: 268 16:17:02 -315.435920 1.355404 BFGS: 269 16:17:02 -315.450238 1.379470 BFGS: 270 16:17:03 -315.455515 1.456431 BFGS: 271 16:17:03 -315.457468 1.447051 BFGS: 272 16:17:04 -315.472090 1.357319 BFGS: 273 16:17:05 -315.482790 1.338586 BFGS: 274 16:17:05 -315.498086 1.329911 BFGS: 275 16:17:06 -315.500189 1.374545 BFGS: 276 16:17:06 -315.503144 1.427925 BFGS: 277 16:17:07 -315.508466 1.496551 BFGS: 278 16:17:07 -315.518669 1.551703 BFGS: 279 16:17:08 -315.534488 1.562285 BFGS: 280 16:17:09 -315.550265 1.569440 BFGS: 281 16:17:09 -315.569763 1.477246 BFGS: 282 16:17:10 -315.584500 1.438198 BFGS: 283 16:17:10 -315.625636 1.151361 BFGS: 284 16:17:11 -315.654282 0.644833 BFGS: 285 16:17:12 -315.691630 0.485984 BFGS: 286 16:17:12 -315.709697 0.388208 BFGS: 287 16:17:13 -315.723006 0.266945 BFGS: 288 16:17:13 -315.732382 0.278804 BFGS: 289 16:17:14 -315.740618 0.316439 BFGS: 290 16:17:15 -315.755693 0.365710 BFGS: 291 16:17:15 -315.773365 0.350012 BFGS: 292 16:17:16 -315.782521 0.365651 BFGS: 293 16:17:16 -315.791690 0.332017 BFGS: 294 16:17:17 -315.798313 0.249993 BFGS: 295 16:17:18 -315.814740 0.158959 BFGS: 296 16:17:18 -315.832964 0.198634 BFGS: 297 16:17:19 -315.847418 0.360235 BFGS: 298 16:17:19 -315.856963 0.333660 BFGS: 299 16:17:20 -315.862200 0.116104 BFGS: 300 16:17:21 -315.863530 0.052482 BFGS: 301 16:17:21 -315.863887 0.073500 BFGS: 302 16:17:22 -315.864241 0.071466 BFGS: 303 16:17:23 -315.864611 0.037428 BFGS: 304 16:17:23 -315.864893 0.014474 BFGS: 305 16:17:24 -315.864980 0.006489 BFGS: 306 16:17:25 -315.864994 0.002432 BFGS: 307 16:17:25 -315.864991 0.001070 BFGS: 308 16:17:26 -315.864991 0.000189 BFGS: 309 16:17:27 -315.864990 0.000096 BFGS: 310 16:17:27 -315.864990 0.000035 BFGS: 311 16:17:28 -315.864990 0.000008 BFGS: 312 16:17:29 -315.864990 0.000002 BFGS: 313 16:17:29 -315.864990 0.000000 BFGS: 314 16:17:30 -315.864990 0.000000 BFGS: 315 16:17:30 -315.864990 0.000000 Minimization converged after 315 steps. Maximum force component: 2.731787406271745e-09 eV/Angstrom Maximum stress component: 1.719010073281511e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.66645767e-01 6.66645767e-01 2.99993348e-01] [8.33354233e-01 3.33354233e-01 2.99993348e-01] [8.33354233e-01 6.66645767e-01 7.99993348e-01] [1.66645767e-01 3.33354233e-01 7.99993348e-01] [3.33354233e-01 1.66645767e-01 7.00006652e-01] [6.66645767e-01 8.33354233e-01 7.00006652e-01] [6.66645767e-01 1.66645767e-01 2.00006652e-01] [3.33354233e-01 8.33354233e-01 2.00006652e-01] [1.03478840e-01 6.03478840e-01 9.53546000e-01] [8.96521160e-01 3.96521160e-01 9.53546000e-01] [8.96521160e-01 6.03478840e-01 4.53546000e-01] [1.03478840e-01 3.96521160e-01 4.53546000e-01] [3.96521160e-01 1.03478840e-01 4.64540004e-02] [6.03478840e-01 8.96521160e-01 4.64540004e-02] [6.03478840e-01 1.03478840e-01 5.46454000e-01] [3.96521160e-01 8.96521160e-01 5.46454000e-01] [1.57055759e-01 6.56816650e-02 3.86428377e-01] [8.42944241e-01 9.34318335e-01 3.86428377e-01] [4.34318335e-01 6.57055759e-01 8.86428377e-01] [5.65681665e-01 3.42944241e-01 8.86428377e-01] [3.42944241e-01 5.65681665e-01 6.13571623e-01] [6.57055759e-01 4.34318335e-01 6.13571623e-01] [6.56816650e-02 1.57055759e-01 1.13571623e-01] [9.34318335e-01 8.42944241e-01 1.13571623e-01] [3.42944241e-01 4.34318335e-01 1.13571623e-01] [6.57055759e-01 5.65681665e-01 1.13571623e-01] [6.56816650e-02 8.42944241e-01 6.13571623e-01] [9.34318335e-01 1.57055759e-01 6.13571623e-01] [1.57055759e-01 9.34318335e-01 8.86428377e-01] [8.42944241e-01 6.56816650e-02 8.86428377e-01] [4.34318335e-01 3.42944241e-01 3.86428377e-01] [5.65681665e-01 6.57055759e-01 3.86428377e-01] [2.37850960e-01 2.33311190e-04 1.28511636e-01] [7.62149040e-01 9.99766689e-01 1.28511636e-01] [4.99766689e-01 7.37850960e-01 6.28511636e-01] [5.00233311e-01 2.62149040e-01 6.28511636e-01] [2.62149040e-01 5.00233311e-01 8.71488364e-01] [7.37850960e-01 4.99766689e-01 8.71488364e-01] [2.33311190e-04 2.37850960e-01 3.71488364e-01] [9.99766689e-01 7.62149040e-01 3.71488364e-01] [2.62149040e-01 4.99766689e-01 3.71488364e-01] [7.37850960e-01 5.00233311e-01 3.71488364e-01] [2.33311190e-04 7.62149040e-01 8.71488364e-01] [9.99766689e-01 2.37850960e-01 8.71488364e-01] [2.37850960e-01 9.99766689e-01 6.28511636e-01] [7.62149040e-01 2.33311190e-04 6.28511636e-01] [4.99766689e-01 2.62149040e-01 1.28511636e-01] [5.00233311e-01 7.37850960e-01 1.28511636e-01]] cellpar = Cell([[8.85118354610561, -7.767491815982894e-36, -2.6465067709356558e-36], [7.176412857042752e-36, 8.851183546105636, 1.473390668035741e-17], [2.0351033232016034e-35, 1.466572056391471e-17, 6.664399628268718]]) forces = [[-8.99921337e-10 -8.99921337e-10 1.14029815e-09] [ 8.99921337e-10 8.99921337e-10 1.14029815e-09] [ 8.99921337e-10 -8.99921337e-10 1.14029815e-09] [-8.99921337e-10 8.99921337e-10 1.14029815e-09] [ 8.99921337e-10 -8.99921337e-10 -1.14029815e-09] [-8.99921337e-10 8.99921337e-10 -1.14029815e-09] [-8.99921337e-10 -8.99921337e-10 -1.14029815e-09] [ 8.99921337e-10 8.99921337e-10 -1.14029815e-09] [-5.18945882e-10 -5.18945882e-10 9.70841360e-10] [ 5.18945882e-10 5.18945882e-10 9.70841360e-10] [ 5.18945882e-10 -5.18945882e-10 9.70841360e-10] [-5.18945882e-10 5.18945882e-10 9.70841360e-10] [ 5.18945882e-10 -5.18945882e-10 -9.70841360e-10] [-5.18945882e-10 5.18945882e-10 -9.70841360e-10] [-5.18945882e-10 -5.18945882e-10 -9.70841360e-10] [ 5.18945882e-10 5.18945882e-10 -9.70841360e-10] [-1.10197712e-09 -5.66464464e-10 -6.09204127e-10] [ 1.10197712e-09 5.66464464e-10 -6.09204127e-10] [ 5.66464464e-10 -1.10197712e-09 -6.09204127e-10] [-5.66464464e-10 1.10197712e-09 -6.09204127e-10] [ 1.10197712e-09 -5.66464464e-10 6.09204127e-10] [-1.10197712e-09 5.66464464e-10 6.09204127e-10] [-5.66464464e-10 -1.10197712e-09 6.09204127e-10] [ 5.66464464e-10 1.10197712e-09 6.09204127e-10] [ 1.10197712e-09 5.66464464e-10 6.09204127e-10] [-1.10197712e-09 -5.66464464e-10 6.09204127e-10] [-5.66464464e-10 1.10197712e-09 6.09204127e-10] [ 5.66464464e-10 -1.10197712e-09 6.09204127e-10] [-1.10197712e-09 5.66464464e-10 -6.09204127e-10] [ 1.10197712e-09 -5.66464464e-10 -6.09204127e-10] [ 5.66464464e-10 1.10197712e-09 -6.09204127e-10] [-5.66464464e-10 -1.10197712e-09 -6.09204127e-10] [-2.06575708e-09 -2.73178741e-09 6.37374855e-10] [ 2.06575708e-09 2.73178741e-09 6.37374855e-10] [ 2.73178741e-09 -2.06575708e-09 6.37374855e-10] [-2.73178741e-09 2.06575708e-09 6.37374855e-10] [ 2.06575708e-09 -2.73178741e-09 -6.37374855e-10] [-2.06575708e-09 2.73178741e-09 -6.37374855e-10] [-2.73178741e-09 -2.06575708e-09 -6.37374855e-10] [ 2.73178741e-09 2.06575708e-09 -6.37374855e-10] [ 2.06575708e-09 2.73178741e-09 -6.37374855e-10] [-2.06575708e-09 -2.73178741e-09 -6.37374855e-10] [-2.73178741e-09 2.06575708e-09 -6.37374855e-10] [ 2.73178741e-09 -2.06575708e-09 -6.37374855e-10] [-2.06575708e-09 2.73178741e-09 6.37374855e-10] [ 2.06575708e-09 -2.73178741e-09 6.37374855e-10] [ 2.73178741e-09 2.06575708e-09 6.37374855e-10] [-2.73178741e-09 -2.06575708e-09 6.37374855e-10]] stress = [1.71901007e-10 1.71901007e-10 9.83454747e-11 9.50672331e-26 5.34931345e-32 7.26658306e-48] energy per atom = -6.509132908026115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0