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 17:25:32 -286.254182 6.908849 BFGS: 1 17:25:33 -291.167614 2.638758 BFGS: 2 17:25:34 -290.806323 5.326499 BFGS: 3 17:25:34 -291.528580 4.300144 BFGS: 4 17:25:35 -292.227186 2.780964 BFGS: 5 17:25:35 -292.913822 3.542252 BFGS: 6 17:25:36 -293.549444 3.871353 BFGS: 7 17:25:36 -293.990130 3.577728 BFGS: 8 17:25:36 -294.318281 4.032354 BFGS: 9 17:25:37 -294.650687 4.196164 BFGS: 10 17:25:37 -295.029783 4.974126 BFGS: 11 17:25:38 -295.872962 2.932230 BFGS: 12 17:25:38 -295.846805 3.388935 BFGS: 13 17:25:38 -296.036835 2.489045 BFGS: 14 17:25:39 -296.198041 2.784507 BFGS: 15 17:25:39 -296.373104 1.113244 BFGS: 16 17:25:40 -296.503227 0.901529 BFGS: 17 17:25:40 -296.616542 1.003439 BFGS: 18 17:25:40 -296.721426 1.268805 BFGS: 19 17:25:41 -296.821052 1.476800 BFGS: 20 17:25:41 -296.916776 1.639352 BFGS: 21 17:25:42 -297.009270 1.771607 BFGS: 22 17:25:42 -297.098962 1.885987 BFGS: 23 17:25:43 -297.186198 1.991459 BFGS: 24 17:25:43 -297.271305 2.093788 BFGS: 25 17:25:44 -297.354603 2.196104 BFGS: 26 17:25:44 -297.436401 2.299583 BFGS: 27 17:25:45 -297.516988 2.404121 BFGS: 28 17:25:45 -297.596631 2.508909 BFGS: 29 17:25:46 -297.675564 2.612852 BFGS: 30 17:25:46 -297.753994 2.714841 BFGS: 31 17:25:47 -297.832093 2.813901 BFGS: 32 17:25:47 -297.910008 2.909249 BFGS: 33 17:25:48 -297.987859 3.000304 BFGS: 34 17:25:48 -298.065743 3.086671 BFGS: 35 17:25:48 -298.143738 3.168110 BFGS: 36 17:25:49 -298.221907 3.244504 BFGS: 37 17:25:49 -298.300296 3.315832 BFGS: 38 17:25:51 -298.378944 3.382143 BFGS: 39 17:25:51 -298.457878 3.443539 BFGS: 40 17:25:52 -298.537119 3.500155 BFGS: 41 17:25:53 -298.616682 3.552153 BFGS: 42 17:25:54 -298.696576 3.599707 BFGS: 43 17:25:55 -298.776808 3.643002 BFGS: 44 17:25:56 -298.857382 3.682226 BFGS: 45 17:25:57 -298.938298 3.717566 BFGS: 46 17:25:57 -299.019555 3.749208 BFGS: 47 17:25:59 -299.101153 3.777333 BFGS: 48 17:25:59 -299.183088 3.802117 BFGS: 49 17:26:00 -299.265357 3.823732 BFGS: 50 17:26:01 -299.347956 3.842339 BFGS: 51 17:26:01 -299.430880 3.858097 BFGS: 52 17:26:02 -299.514126 3.871155 BFGS: 53 17:26:02 -299.597689 3.881659 BFGS: 54 17:26:03 -299.681565 3.889745 BFGS: 55 17:26:03 -299.765748 3.895547 BFGS: 56 17:26:04 -299.850235 3.899190 BFGS: 57 17:26:04 -299.935021 3.900796 BFGS: 58 17:26:05 -300.020102 3.900483 BFGS: 59 17:26:05 -300.105471 3.898363 BFGS: 60 17:26:05 -300.191126 3.894546 BFGS: 61 17:26:06 -300.277060 3.889137 BFGS: 62 17:26:06 -300.363269 3.882239 BFGS: 63 17:26:07 -300.449746 3.873952 BFGS: 64 17:26:07 -300.536486 3.864374 BFGS: 65 17:26:08 -300.623484 3.853600 BFGS: 66 17:26:09 -300.710731 3.841726 BFGS: 67 17:26:09 -300.798222 3.828842 BFGS: 68 17:26:10 -300.885950 3.815042 BFGS: 69 17:26:10 -300.973907 3.800416 BFGS: 70 17:26:10 -301.062084 3.785054 BFGS: 71 17:26:11 -301.150475 3.769045 BFGS: 72 17:26:12 -301.239069 3.752480 BFGS: 73 17:26:12 -301.327860 3.735446 BFGS: 74 17:26:13 -301.416837 3.718031 BFGS: 75 17:26:14 -301.505991 3.700323 BFGS: 76 17:26:14 -301.595312 3.682408 BFGS: 77 17:26:15 -301.684791 3.664371 BFGS: 78 17:26:15 -301.774418 3.646297 BFGS: 79 17:26:16 -301.864182 3.628266 BFGS: 80 17:26:16 -301.954075 3.610358 BFGS: 81 17:26:16 -302.044084 3.592649 BFGS: 82 17:26:17 -302.134202 3.575214 BFGS: 83 17:26:17 -302.224417 3.558121 BFGS: 84 17:26:18 -302.314720 3.541439 BFGS: 85 17:26:18 -302.405103 3.525230 BFGS: 86 17:26:18 -302.495566 3.510165 BFGS: 87 17:26:19 -302.586047 3.492962 BFGS: 88 17:26:19 -302.676651 3.477959 BFGS: 89 17:26:20 -302.767322 3.464133 BFGS: 90 17:26:21 -302.858037 3.451156 BFGS: 91 17:26:22 -302.948786 3.438944 BFGS: 92 17:26:23 -303.039563 3.427494 BFGS: 93 17:26:23 -303.130365 3.416827 BFGS: 94 17:26:24 -303.221191 3.406972 BFGS: 95 17:26:25 -303.312042 3.397956 BFGS: 96 17:26:25 -303.402919 3.389803 BFGS: 97 17:26:26 -303.493826 3.382535 BFGS: 98 17:26:27 -303.584770 3.376171 BFGS: 99 17:26:28 -303.675758 3.370724 BFGS: 100 17:26:29 -303.766799 3.366208 BFGS: 101 17:26:29 -303.857904 3.362631 BFGS: 102 17:26:30 -303.949086 3.359999 BFGS: 103 17:26:31 -304.040360 3.358317 BFGS: 104 17:26:31 -304.131740 3.357589 BFGS: 105 17:26:32 -304.223245 3.357834 BFGS: 106 17:26:32 -304.314890 3.359141 BFGS: 107 17:26:33 -304.406689 3.361975 BFGS: 108 17:26:33 -304.498995 3.371555 BFGS: 109 17:26:34 -304.592636 3.389194 BFGS: 110 17:26:34 -304.687181 3.404279 BFGS: 111 17:26:35 -304.782241 3.413325 BFGS: 112 17:26:36 -304.877980 3.420430 BFGS: 113 17:26:36 -304.974513 3.427495 BFGS: 114 17:26:36 -305.071920 3.435102 BFGS: 115 17:26:37 -305.170283 3.443386 BFGS: 116 17:26:37 -305.269970 3.420510 BFGS: 117 17:26:38 -305.375209 3.365419 BFGS: 118 17:26:38 -305.482856 3.433434 BFGS: 119 17:26:39 -305.592668 3.721352 BFGS: 120 17:26:39 -305.701163 3.674794 BFGS: 121 17:26:40 -305.810955 3.699052 BFGS: 122 17:26:41 -305.921917 3.688707 BFGS: 123 17:26:41 -306.034294 3.699554 BFGS: 124 17:26:42 -306.148118 3.696849 BFGS: 125 17:26:43 -306.263505 3.702556 BFGS: 126 17:26:43 -306.380482 3.700355 BFGS: 127 17:26:43 -306.499041 3.701277 BFGS: 128 17:26:44 -306.618993 3.694701 BFGS: 129 17:26:44 -306.739797 3.688182 BFGS: 130 17:26:44 -306.859935 3.642695 BFGS: 131 17:26:44 -306.979238 3.666030 BFGS: 132 17:26:44 -307.096166 3.634881 BFGS: 133 17:26:45 -307.211506 3.681739 BFGS: 134 17:26:45 -307.325137 3.682121 BFGS: 135 17:26:45 -307.438051 3.746879 BFGS: 136 17:26:46 -307.550036 3.765243 BFGS: 137 17:26:47 -307.661366 3.838051 BFGS: 138 17:26:47 -307.771842 3.863606 BFGS: 139 17:26:47 -307.881651 3.935969 BFGS: 140 17:26:48 -307.990724 3.965026 BFGS: 141 17:26:48 -308.099240 4.033738 BFGS: 142 17:26:48 -308.207140 4.062619 BFGS: 143 17:26:49 -308.314599 4.128301 BFGS: 144 17:26:49 -308.421514 4.153151 BFGS: 145 17:26:50 -308.528078 4.217916 BFGS: 146 17:26:50 -308.634117 4.234909 BFGS: 147 17:26:50 -308.739882 4.301453 BFGS: 148 17:26:51 -308.845093 4.307359 BFGS: 149 17:26:51 -308.950101 4.376988 BFGS: 150 17:26:52 -309.054504 4.371987 BFGS: 151 17:26:52 -309.158763 4.441072 BFGS: 152 17:26:53 -309.262393 4.430056 BFGS: 153 17:26:53 -309.365918 4.492418 BFGS: 154 17:26:53 -309.468837 4.478950 BFGS: 155 17:26:54 -309.571672 4.532603 BFGS: 156 17:26:54 -309.673931 4.515572 BFGS: 157 17:26:55 -309.776126 4.562517 BFGS: 158 17:26:55 -309.877752 4.538581 BFGS: 159 17:26:55 -309.979348 4.582061 BFGS: 160 17:26:56 -310.080355 4.547628 BFGS: 161 17:26:56 -310.181387 4.590531 BFGS: 162 17:26:56 -310.281790 4.543162 BFGS: 163 17:26:57 -310.382290 4.586029 BFGS: 164 17:26:57 -310.482131 4.526276 BFGS: 165 17:26:58 -310.582135 4.565194 BFGS: 166 17:26:58 -310.681488 4.495663 BFGS: 167 17:26:59 -310.781026 4.523015 BFGS: 168 17:26:59 -310.879895 4.440776 BFGS: 169 17:27:00 -310.978795 4.444041 BFGS: 170 17:27:00 -311.076705 4.325936 BFGS: 171 17:27:01 -311.174141 4.271301 BFGS: 172 17:27:01 -311.268776 4.045496 BFGS: 173 17:27:01 -311.359855 3.854327 BFGS: 174 17:27:02 -311.444325 3.401900 BFGS: 175 17:27:02 -311.522101 3.097514 BFGS: 176 17:27:02 -311.592892 2.534998 BFGS: 177 17:27:02 -311.662548 2.487418 BFGS: 178 17:27:03 -311.731067 2.080372 BFGS: 179 17:27:04 -311.804461 2.105700 BFGS: 180 17:27:04 -311.879392 1.859685 BFGS: 181 17:27:04 -311.953408 1.860328 BFGS: 182 17:27:05 -312.031294 1.722644 BFGS: 183 17:27:06 -312.112468 1.641197 BFGS: 184 17:27:07 -312.197117 1.492342 BFGS: 185 17:27:07 -312.301114 2.020775 BFGS: 186 17:27:08 -312.448285 2.566276 BFGS: 187 17:27:08 -312.606145 2.798115 BFGS: 188 17:27:09 -312.739861 2.623556 BFGS: 189 17:27:09 -312.834775 2.382413 BFGS: 190 17:27:10 -312.921165 2.185444 BFGS: 191 17:27:10 -313.002667 2.034116 BFGS: 192 17:27:10 -313.079918 1.921367 BFGS: 193 17:27:11 -313.153000 1.834838 BFGS: 194 17:27:11 -313.222071 1.768263 BFGS: 195 17:27:12 -313.284232 1.643392 BFGS: 196 17:27:13 -313.338346 1.515261 BFGS: 197 17:27:13 -313.387218 1.280536 BFGS: 198 17:27:14 -313.432841 1.347408 BFGS: 199 17:27:15 -313.474127 1.207090 BFGS: 200 17:27:15 -313.511476 1.214832 BFGS: 201 17:27:16 -313.544418 1.112011 BFGS: 202 17:27:17 -313.572426 1.102183 BFGS: 203 17:27:17 -313.595061 1.073609 BFGS: 204 17:27:18 -313.603996 1.124174 BFGS: 205 17:27:18 -313.619776 1.444981 BFGS: 206 17:27:19 -313.628877 1.271051 BFGS: 207 17:27:19 -313.643593 1.231179 BFGS: 208 17:27:20 -313.651429 0.989472 BFGS: 209 17:27:21 -313.680666 0.766019 BFGS: 210 17:27:21 -313.697554 0.519452 BFGS: 211 17:27:22 -313.746237 0.469806 BFGS: 212 17:27:22 -313.787531 1.115199 BFGS: 213 17:27:23 -313.829075 1.235863 BFGS: 214 17:27:23 -313.851948 1.052153 BFGS: 215 17:27:24 -313.874862 0.804770 BFGS: 216 17:27:25 -313.894913 0.543529 BFGS: 217 17:27:25 -313.912853 0.514791 BFGS: 218 17:27:26 -313.927697 0.507710 BFGS: 219 17:27:27 -313.936735 0.488211 BFGS: 220 17:27:27 -313.954121 0.377251 BFGS: 221 17:27:28 -313.964778 0.362939 BFGS: 222 17:27:29 -313.986937 0.571125 BFGS: 223 17:27:29 -314.021585 0.832262 BFGS: 224 17:27:30 -314.055070 0.973963 BFGS: 225 17:27:30 -314.083225 1.068063 BFGS: 226 17:27:30 -314.113168 1.135717 BFGS: 227 17:27:31 -314.145239 1.186556 BFGS: 228 17:27:31 -314.178243 1.228725 BFGS: 229 17:27:32 -314.211852 1.295340 BFGS: 230 17:27:32 -314.245931 1.390101 BFGS: 231 17:27:33 -314.279243 1.512893 BFGS: 232 17:27:34 -314.310484 1.631070 BFGS: 233 17:27:34 -314.342002 1.729980 BFGS: 234 17:27:35 -314.375253 1.813397 BFGS: 235 17:27:35 -314.407305 1.921844 BFGS: 236 17:27:36 -314.438808 2.028083 BFGS: 237 17:27:36 -314.469675 2.127891 BFGS: 238 17:27:37 -314.499375 2.222024 BFGS: 239 17:27:38 -314.528409 2.309140 BFGS: 240 17:27:39 -314.556692 2.387567 BFGS: 241 17:27:40 -314.584379 2.456591 BFGS: 242 17:27:41 -314.611785 2.514201 BFGS: 243 17:27:41 -314.639298 2.558289 BFGS: 244 17:27:41 -314.667398 2.585850 BFGS: 245 17:27:41 -314.696624 2.593169 BFGS: 246 17:27:42 -314.727559 2.575330 BFGS: 247 17:27:42 -314.760782 2.526114 BFGS: 248 17:27:42 -314.796835 2.437755 BFGS: 249 17:27:43 -314.836156 2.301611 BFGS: 250 17:27:43 -314.879004 2.110352 BFGS: 251 17:27:44 -314.925390 1.863821 BFGS: 252 17:27:44 -314.975108 1.580164 BFGS: 253 17:27:45 -315.026203 1.321316 BFGS: 254 17:27:45 -315.077029 1.176886 BFGS: 255 17:27:46 -315.126693 1.167471 BFGS: 256 17:27:46 -315.173027 1.576692 BFGS: 257 17:27:47 -315.203015 1.592170 BFGS: 258 17:27:48 -315.226827 1.781210 BFGS: 259 17:27:48 -315.250970 1.740177 BFGS: 260 17:27:48 -315.273691 1.657033 BFGS: 261 17:27:49 -315.295510 1.559182 BFGS: 262 17:27:49 -315.316971 1.445364 BFGS: 263 17:27:49 -315.338131 1.339613 BFGS: 264 17:27:50 -315.359369 1.241710 BFGS: 265 17:27:50 -315.380047 1.113094 BFGS: 266 17:27:50 -315.400322 1.088932 BFGS: 267 17:27:50 -315.420811 1.262898 BFGS: 268 17:27:51 -315.435920 1.355404 BFGS: 269 17:27:51 -315.450238 1.379470 BFGS: 270 17:27:51 -315.455515 1.456431 BFGS: 271 17:27:52 -315.457468 1.447051 BFGS: 272 17:27:52 -315.472090 1.357319 BFGS: 273 17:27:52 -315.482790 1.338586 BFGS: 274 17:27:53 -315.498086 1.329911 BFGS: 275 17:27:53 -315.500189 1.374545 BFGS: 276 17:27:54 -315.503144 1.427925 BFGS: 277 17:27:54 -315.508466 1.496551 BFGS: 278 17:27:55 -315.518669 1.551703 BFGS: 279 17:27:55 -315.534488 1.562285 BFGS: 280 17:27:56 -315.550265 1.569440 BFGS: 281 17:27:56 -315.569763 1.477246 BFGS: 282 17:27:57 -315.584500 1.438198 BFGS: 283 17:27:57 -315.625636 1.151361 BFGS: 284 17:27:58 -315.654282 0.644832 BFGS: 285 17:27:58 -315.691630 0.485983 BFGS: 286 17:27:58 -315.709697 0.388207 BFGS: 287 17:27:59 -315.723006 0.266945 BFGS: 288 17:27:59 -315.732382 0.278804 BFGS: 289 17:28:00 -315.740618 0.316438 BFGS: 290 17:28:00 -315.755693 0.365710 BFGS: 291 17:28:01 -315.773365 0.350011 BFGS: 292 17:28:01 -315.782520 0.365654 BFGS: 293 17:28:02 -315.791691 0.331978 BFGS: 294 17:28:02 -315.798313 0.249991 BFGS: 295 17:28:03 -315.814739 0.158956 BFGS: 296 17:28:03 -315.832963 0.198556 BFGS: 297 17:28:04 -315.847417 0.360127 BFGS: 298 17:28:04 -315.856963 0.333603 BFGS: 299 17:28:04 -315.862199 0.116124 BFGS: 300 17:28:05 -315.863530 0.052479 BFGS: 301 17:28:05 -315.863887 0.073498 BFGS: 302 17:28:06 -315.864241 0.071467 BFGS: 303 17:28:07 -315.864611 0.037430 BFGS: 304 17:28:07 -315.864893 0.014473 BFGS: 305 17:28:08 -315.864980 0.006490 BFGS: 306 17:28:09 -315.864994 0.002433 BFGS: 307 17:28:09 -315.864991 0.001070 BFGS: 308 17:28:10 -315.864991 0.000188 BFGS: 309 17:28:11 -315.864990 0.000096 BFGS: 310 17:28:11 -315.864990 0.000035 BFGS: 311 17:28:12 -315.864990 0.000008 BFGS: 312 17:28:12 -315.864990 0.000002 BFGS: 313 17:28:13 -315.864990 0.000000 BFGS: 314 17:28:13 -315.864990 0.000000 BFGS: 315 17:28:14 -315.864990 0.000000 Minimization converged after 315 steps. Maximum force component: 2.732358850775533e-09 eV/Angstrom Maximum stress component: 1.7177198809742314e-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([[8.851183546105801, -1.9222833262550533e-35, 3.332802493261767e-37], [1.1081823334893355e-35, 8.85118354610583, 2.0026378672058677e-18], [-2.5343677796409057e-36, 4.019431212033572e-18, 6.664399628268429]]) forces = [[-8.99170258e-10 -8.99170258e-10 1.13917452e-09] [ 8.99170258e-10 8.99170258e-10 1.13917452e-09] [ 8.99170258e-10 -8.99170258e-10 1.13917452e-09] [-8.99170258e-10 8.99170258e-10 1.13917452e-09] [ 8.99170258e-10 -8.99170258e-10 -1.13917452e-09] [-8.99170258e-10 8.99170258e-10 -1.13917452e-09] [-8.99170258e-10 -8.99170258e-10 -1.13917452e-09] [ 8.99170258e-10 8.99170258e-10 -1.13917452e-09] [-5.20269989e-10 -5.20269989e-10 9.73909650e-10] [ 5.20269989e-10 5.20269989e-10 9.73909650e-10] [ 5.20269989e-10 -5.20269989e-10 9.73909650e-10] [-5.20269989e-10 5.20269989e-10 9.73909650e-10] [ 5.20269989e-10 -5.20269989e-10 -9.73909650e-10] [-5.20269989e-10 5.20269989e-10 -9.73909650e-10] [-5.20269989e-10 -5.20269989e-10 -9.73909650e-10] [ 5.20269989e-10 5.20269989e-10 -9.73909650e-10] [-1.10331285e-09 -5.66639806e-10 -6.09355723e-10] [ 1.10331285e-09 5.66639806e-10 -6.09355723e-10] [ 5.66639806e-10 -1.10331285e-09 -6.09355723e-10] [-5.66639806e-10 1.10331285e-09 -6.09355723e-10] [ 1.10331285e-09 -5.66639806e-10 6.09355723e-10] [-1.10331285e-09 5.66639806e-10 6.09355723e-10] [-5.66639806e-10 -1.10331285e-09 6.09355723e-10] [ 5.66639806e-10 1.10331285e-09 6.09355723e-10] [ 1.10331285e-09 5.66639806e-10 6.09355723e-10] [-1.10331285e-09 -5.66639806e-10 6.09355723e-10] [-5.66639806e-10 1.10331285e-09 6.09355723e-10] [ 5.66639806e-10 -1.10331285e-09 6.09355723e-10] [-1.10331285e-09 5.66639806e-10 -6.09355723e-10] [ 1.10331285e-09 -5.66639806e-10 -6.09355723e-10] [ 5.66639806e-10 1.10331285e-09 -6.09355723e-10] [-5.66639806e-10 -1.10331285e-09 -6.09355723e-10] [-2.07070186e-09 -2.73235885e-09 6.37945485e-10] [ 2.07070186e-09 2.73235885e-09 6.37945485e-10] [ 2.73235885e-09 -2.07070186e-09 6.37945485e-10] [-2.73235885e-09 2.07070186e-09 6.37945485e-10] [ 2.07070186e-09 -2.73235885e-09 -6.37945485e-10] [-2.07070186e-09 2.73235885e-09 -6.37945485e-10] [-2.73235885e-09 -2.07070186e-09 -6.37945485e-10] [ 2.73235885e-09 2.07070186e-09 -6.37945485e-10] [ 2.07070186e-09 2.73235885e-09 -6.37945485e-10] [-2.07070186e-09 -2.73235885e-09 -6.37945485e-10] [-2.73235885e-09 2.07070186e-09 -6.37945485e-10] [ 2.73235885e-09 -2.07070186e-09 -6.37945485e-10] [-2.07070186e-09 2.73235885e-09 6.37945485e-10] [ 2.07070186e-09 -2.73235885e-09 6.37945485e-10] [ 2.73235885e-09 2.07070186e-09 6.37945485e-10] [-2.73235885e-09 -2.07070186e-09 6.37945485e-10]] stress = [1.71771988e-10 1.71771988e-10 9.82774166e-11 1.65638688e-27 4.01198509e-32 1.37557438e-48] energy per atom = -6.509132908025954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0