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 18:43:02 -286.254182 6.9088 BFGS: 1 18:43:02 -291.167614 2.6388 BFGS: 2 18:43:02 -290.806323 5.3265 BFGS: 3 18:43:02 -291.528580 4.3001 BFGS: 4 18:43:02 -292.227186 2.7810 BFGS: 5 18:43:02 -292.913822 3.5423 BFGS: 6 18:43:03 -293.549444 3.8714 BFGS: 7 18:43:03 -293.990130 3.5777 BFGS: 8 18:43:03 -294.318281 4.0324 BFGS: 9 18:43:03 -294.650687 4.1962 BFGS: 10 18:43:03 -295.029783 4.9741 BFGS: 11 18:43:03 -295.872962 2.9322 BFGS: 12 18:43:03 -295.846805 3.3889 BFGS: 13 18:43:03 -296.036835 2.4890 BFGS: 14 18:43:03 -296.198041 2.7845 BFGS: 15 18:43:03 -296.373104 1.1132 BFGS: 16 18:43:03 -296.503227 0.9015 BFGS: 17 18:43:03 -296.616542 1.0034 BFGS: 18 18:43:03 -296.721426 1.2688 BFGS: 19 18:43:03 -296.821052 1.4768 BFGS: 20 18:43:03 -296.916776 1.6394 BFGS: 21 18:43:03 -297.009270 1.7716 BFGS: 22 18:43:03 -297.098962 1.8860 BFGS: 23 18:43:03 -297.186198 1.9915 BFGS: 24 18:43:03 -297.271305 2.0938 BFGS: 25 18:43:03 -297.354603 2.1961 BFGS: 26 18:43:04 -297.436401 2.2996 BFGS: 27 18:43:04 -297.516988 2.4041 BFGS: 28 18:43:04 -297.596631 2.5089 BFGS: 29 18:43:04 -297.675564 2.6129 BFGS: 30 18:43:04 -297.753994 2.7148 BFGS: 31 18:43:04 -297.832093 2.8139 BFGS: 32 18:43:04 -297.910008 2.9092 BFGS: 33 18:43:04 -297.987859 3.0003 BFGS: 34 18:43:04 -298.065743 3.0867 BFGS: 35 18:43:04 -298.143738 3.1681 BFGS: 36 18:43:04 -298.221907 3.2445 BFGS: 37 18:43:04 -298.300296 3.3158 BFGS: 38 18:43:04 -298.378944 3.3821 BFGS: 39 18:43:04 -298.457878 3.4435 BFGS: 40 18:43:04 -298.537119 3.5002 BFGS: 41 18:43:04 -298.616682 3.5522 BFGS: 42 18:43:04 -298.696576 3.5997 BFGS: 43 18:43:04 -298.776808 3.6430 BFGS: 44 18:43:04 -298.857382 3.6822 BFGS: 45 18:43:04 -298.938298 3.7176 BFGS: 46 18:43:04 -299.019555 3.7492 BFGS: 47 18:43:05 -299.101153 3.7773 BFGS: 48 18:43:05 -299.183088 3.8021 BFGS: 49 18:43:05 -299.265357 3.8237 BFGS: 50 18:43:05 -299.347956 3.8423 BFGS: 51 18:43:05 -299.430880 3.8581 BFGS: 52 18:43:05 -299.514126 3.8712 BFGS: 53 18:43:05 -299.597689 3.8817 BFGS: 54 18:43:05 -299.681565 3.8897 BFGS: 55 18:43:05 -299.765748 3.8955 BFGS: 56 18:43:05 -299.850235 3.8992 BFGS: 57 18:43:05 -299.935021 3.9008 BFGS: 58 18:43:05 -300.020102 3.9005 BFGS: 59 18:43:05 -300.105471 3.8984 BFGS: 60 18:43:05 -300.191126 3.8945 BFGS: 61 18:43:05 -300.277060 3.8891 BFGS: 62 18:43:05 -300.363269 3.8822 BFGS: 63 18:43:05 -300.449746 3.8740 BFGS: 64 18:43:05 -300.536486 3.8644 BFGS: 65 18:43:06 -300.623484 3.8536 BFGS: 66 18:43:06 -300.710731 3.8417 BFGS: 67 18:43:06 -300.798222 3.8288 BFGS: 68 18:43:06 -300.885950 3.8150 BFGS: 69 18:43:06 -300.973907 3.8004 BFGS: 70 18:43:06 -301.062084 3.7851 BFGS: 71 18:43:06 -301.150475 3.7690 BFGS: 72 18:43:06 -301.239069 3.7525 BFGS: 73 18:43:06 -301.327860 3.7354 BFGS: 74 18:43:06 -301.416837 3.7180 BFGS: 75 18:43:06 -301.505991 3.7003 BFGS: 76 18:43:06 -301.595312 3.6824 BFGS: 77 18:43:06 -301.684791 3.6644 BFGS: 78 18:43:06 -301.774418 3.6463 BFGS: 79 18:43:06 -301.864182 3.6283 BFGS: 80 18:43:06 -301.954075 3.6104 BFGS: 81 18:43:06 -302.044084 3.5926 BFGS: 82 18:43:06 -302.134202 3.5752 BFGS: 83 18:43:07 -302.224417 3.5581 BFGS: 84 18:43:07 -302.314720 3.5414 BFGS: 85 18:43:07 -302.405103 3.5252 BFGS: 86 18:43:07 -302.495566 3.5102 BFGS: 87 18:43:07 -302.586047 3.4930 BFGS: 88 18:43:07 -302.676651 3.4780 BFGS: 89 18:43:07 -302.767322 3.4641 BFGS: 90 18:43:07 -302.858037 3.4512 BFGS: 91 18:43:07 -302.948786 3.4389 BFGS: 92 18:43:07 -303.039563 3.4275 BFGS: 93 18:43:07 -303.130365 3.4168 BFGS: 94 18:43:07 -303.221191 3.4070 BFGS: 95 18:43:07 -303.312042 3.3980 BFGS: 96 18:43:07 -303.402919 3.3898 BFGS: 97 18:43:07 -303.493826 3.3825 BFGS: 98 18:43:07 -303.584770 3.3762 BFGS: 99 18:43:08 -303.675758 3.3707 BFGS: 100 18:43:08 -303.766799 3.3662 BFGS: 101 18:43:08 -303.857904 3.3626 BFGS: 102 18:43:08 -303.949086 3.3600 BFGS: 103 18:43:08 -304.040360 3.3583 BFGS: 104 18:43:08 -304.131740 3.3576 BFGS: 105 18:43:08 -304.223245 3.3578 BFGS: 106 18:43:08 -304.314890 3.3591 BFGS: 107 18:43:08 -304.406689 3.3620 BFGS: 108 18:43:08 -304.498995 3.3716 BFGS: 109 18:43:08 -304.592636 3.3892 BFGS: 110 18:43:08 -304.687181 3.4043 BFGS: 111 18:43:08 -304.782241 3.4133 BFGS: 112 18:43:08 -304.877980 3.4204 BFGS: 113 18:43:08 -304.974513 3.4275 BFGS: 114 18:43:09 -305.071920 3.4351 BFGS: 115 18:43:09 -305.170283 3.4434 BFGS: 116 18:43:09 -305.269970 3.4205 BFGS: 117 18:43:09 -305.375209 3.3654 BFGS: 118 18:43:09 -305.482856 3.4334 BFGS: 119 18:43:09 -305.592668 3.7214 BFGS: 120 18:43:09 -305.701163 3.6748 BFGS: 121 18:43:09 -305.810955 3.6991 BFGS: 122 18:43:09 -305.921917 3.6887 BFGS: 123 18:43:09 -306.034294 3.6996 BFGS: 124 18:43:09 -306.148118 3.6968 BFGS: 125 18:43:09 -306.263505 3.7026 BFGS: 126 18:43:09 -306.380482 3.7004 BFGS: 127 18:43:09 -306.499041 3.7013 BFGS: 128 18:43:09 -306.618993 3.6947 BFGS: 129 18:43:09 -306.739797 3.6882 BFGS: 130 18:43:10 -306.859935 3.6427 BFGS: 131 18:43:10 -306.979238 3.6660 BFGS: 132 18:43:10 -307.096166 3.6349 BFGS: 133 18:43:10 -307.211506 3.6817 BFGS: 134 18:43:10 -307.325137 3.6821 BFGS: 135 18:43:10 -307.438051 3.7469 BFGS: 136 18:43:10 -307.550036 3.7652 BFGS: 137 18:43:10 -307.661366 3.8381 BFGS: 138 18:43:10 -307.771842 3.8636 BFGS: 139 18:43:10 -307.881651 3.9360 BFGS: 140 18:43:10 -307.990724 3.9650 BFGS: 141 18:43:10 -308.099240 4.0337 BFGS: 142 18:43:10 -308.207140 4.0626 BFGS: 143 18:43:10 -308.314599 4.1283 BFGS: 144 18:43:10 -308.421514 4.1532 BFGS: 145 18:43:10 -308.528078 4.2179 BFGS: 146 18:43:11 -308.634117 4.2349 BFGS: 147 18:43:11 -308.739882 4.3015 BFGS: 148 18:43:11 -308.845093 4.3074 BFGS: 149 18:43:11 -308.950101 4.3770 BFGS: 150 18:43:11 -309.054504 4.3720 BFGS: 151 18:43:11 -309.158763 4.4411 BFGS: 152 18:43:11 -309.262393 4.4301 BFGS: 153 18:43:11 -309.365918 4.4924 BFGS: 154 18:43:11 -309.468837 4.4790 BFGS: 155 18:43:11 -309.571672 4.5326 BFGS: 156 18:43:11 -309.673931 4.5156 BFGS: 157 18:43:11 -309.776126 4.5625 BFGS: 158 18:43:11 -309.877752 4.5386 BFGS: 159 18:43:11 -309.979348 4.5821 BFGS: 160 18:43:11 -310.080355 4.5476 BFGS: 161 18:43:11 -310.181387 4.5905 BFGS: 162 18:43:11 -310.281790 4.5432 BFGS: 163 18:43:11 -310.382290 4.5860 BFGS: 164 18:43:11 -310.482131 4.5263 BFGS: 165 18:43:11 -310.582135 4.5652 BFGS: 166 18:43:12 -310.681488 4.4957 BFGS: 167 18:43:12 -310.781026 4.5230 BFGS: 168 18:43:12 -310.879895 4.4408 BFGS: 169 18:43:12 -310.978795 4.4440 BFGS: 170 18:43:12 -311.076705 4.3259 BFGS: 171 18:43:12 -311.174141 4.2713 BFGS: 172 18:43:12 -311.268776 4.0455 BFGS: 173 18:43:12 -311.359855 3.8543 BFGS: 174 18:43:12 -311.444325 3.4019 BFGS: 175 18:43:12 -311.522101 3.0975 BFGS: 176 18:43:12 -311.592892 2.5350 BFGS: 177 18:43:12 -311.662548 2.4874 BFGS: 178 18:43:12 -311.731067 2.0804 BFGS: 179 18:43:12 -311.804461 2.1057 BFGS: 180 18:43:12 -311.879392 1.8597 BFGS: 181 18:43:12 -311.953408 1.8603 BFGS: 182 18:43:12 -312.031294 1.7226 BFGS: 183 18:43:12 -312.112468 1.6412 BFGS: 184 18:43:13 -312.197117 1.4923 BFGS: 185 18:43:13 -312.301114 2.0208 BFGS: 186 18:43:13 -312.448285 2.5663 BFGS: 187 18:43:13 -312.606145 2.7981 BFGS: 188 18:43:13 -312.739861 2.6236 BFGS: 189 18:43:13 -312.834775 2.3824 BFGS: 190 18:43:13 -312.921165 2.1854 BFGS: 191 18:43:13 -313.002667 2.0341 BFGS: 192 18:43:13 -313.079918 1.9214 BFGS: 193 18:43:13 -313.153000 1.8348 BFGS: 194 18:43:13 -313.222071 1.7683 BFGS: 195 18:43:13 -313.284232 1.6434 BFGS: 196 18:43:13 -313.338346 1.5153 BFGS: 197 18:43:13 -313.387218 1.2805 BFGS: 198 18:43:13 -313.432841 1.3474 BFGS: 199 18:43:13 -313.474127 1.2071 BFGS: 200 18:43:13 -313.511476 1.2148 BFGS: 201 18:43:13 -313.544418 1.1120 BFGS: 202 18:43:14 -313.572426 1.1022 BFGS: 203 18:43:14 -313.595061 1.0736 BFGS: 204 18:43:14 -313.603996 1.1242 BFGS: 205 18:43:14 -313.619776 1.4450 BFGS: 206 18:43:14 -313.628877 1.2711 BFGS: 207 18:43:14 -313.643593 1.2312 BFGS: 208 18:43:14 -313.651429 0.9895 BFGS: 209 18:43:14 -313.680666 0.7660 BFGS: 210 18:43:14 -313.697554 0.5195 BFGS: 211 18:43:14 -313.746237 0.4698 BFGS: 212 18:43:14 -313.787531 1.1152 BFGS: 213 18:43:14 -313.829075 1.2359 BFGS: 214 18:43:14 -313.851948 1.0522 BFGS: 215 18:43:14 -313.874862 0.8048 BFGS: 216 18:43:14 -313.894913 0.5435 BFGS: 217 18:43:14 -313.912853 0.5148 BFGS: 218 18:43:14 -313.927697 0.5077 BFGS: 219 18:43:14 -313.936735 0.4882 BFGS: 220 18:43:15 -313.954121 0.3773 BFGS: 221 18:43:15 -313.964778 0.3629 BFGS: 222 18:43:15 -313.986937 0.5711 BFGS: 223 18:43:15 -314.021585 0.8323 BFGS: 224 18:43:15 -314.055070 0.9740 BFGS: 225 18:43:15 -314.083225 1.0681 BFGS: 226 18:43:15 -314.113168 1.1357 BFGS: 227 18:43:15 -314.145239 1.1866 BFGS: 228 18:43:15 -314.178243 1.2287 BFGS: 229 18:43:15 -314.211852 1.2953 BFGS: 230 18:43:15 -314.245931 1.3901 BFGS: 231 18:43:15 -314.279243 1.5129 BFGS: 232 18:43:15 -314.310484 1.6311 BFGS: 233 18:43:15 -314.342002 1.7300 BFGS: 234 18:43:15 -314.375253 1.8134 BFGS: 235 18:43:15 -314.407305 1.9218 BFGS: 236 18:43:16 -314.438808 2.0281 BFGS: 237 18:43:16 -314.469675 2.1279 BFGS: 238 18:43:16 -314.499375 2.2220 BFGS: 239 18:43:16 -314.528409 2.3091 BFGS: 240 18:43:16 -314.556692 2.3876 BFGS: 241 18:43:16 -314.584379 2.4566 BFGS: 242 18:43:16 -314.611785 2.5142 BFGS: 243 18:43:16 -314.639298 2.5583 BFGS: 244 18:43:16 -314.667398 2.5858 BFGS: 245 18:43:16 -314.696624 2.5932 BFGS: 246 18:43:16 -314.727559 2.5753 BFGS: 247 18:43:16 -314.760782 2.5261 BFGS: 248 18:43:16 -314.796835 2.4378 BFGS: 249 18:43:16 -314.836156 2.3016 BFGS: 250 18:43:16 -314.879004 2.1104 BFGS: 251 18:43:16 -314.925390 1.8638 BFGS: 252 18:43:16 -314.975108 1.5802 BFGS: 253 18:43:16 -315.026203 1.3213 BFGS: 254 18:43:16 -315.077029 1.1769 BFGS: 255 18:43:17 -315.126693 1.1675 BFGS: 256 18:43:17 -315.173027 1.5767 BFGS: 257 18:43:17 -315.203015 1.5922 BFGS: 258 18:43:17 -315.226827 1.7812 BFGS: 259 18:43:17 -315.250970 1.7402 BFGS: 260 18:43:17 -315.273691 1.6570 BFGS: 261 18:43:17 -315.295510 1.5592 BFGS: 262 18:43:17 -315.316971 1.4454 BFGS: 263 18:43:17 -315.338131 1.3396 BFGS: 264 18:43:17 -315.359369 1.2417 BFGS: 265 18:43:17 -315.380047 1.1131 BFGS: 266 18:43:17 -315.400322 1.0889 BFGS: 267 18:43:17 -315.420811 1.2629 BFGS: 268 18:43:17 -315.435920 1.3554 BFGS: 269 18:43:17 -315.450238 1.3795 BFGS: 270 18:43:17 -315.455515 1.4564 BFGS: 271 18:43:17 -315.457468 1.4471 BFGS: 272 18:43:17 -315.472090 1.3573 BFGS: 273 18:43:17 -315.482790 1.3386 BFGS: 274 18:43:18 -315.498086 1.3299 BFGS: 275 18:43:18 -315.500189 1.3745 BFGS: 276 18:43:18 -315.503144 1.4279 BFGS: 277 18:43:18 -315.508466 1.4966 BFGS: 278 18:43:18 -315.518669 1.5517 BFGS: 279 18:43:18 -315.534488 1.5623 BFGS: 280 18:43:18 -315.550265 1.5694 BFGS: 281 18:43:18 -315.569763 1.4772 BFGS: 282 18:43:18 -315.584500 1.4382 BFGS: 283 18:43:18 -315.625636 1.1514 BFGS: 284 18:43:18 -315.654282 0.6448 BFGS: 285 18:43:18 -315.691630 0.4860 BFGS: 286 18:43:18 -315.709697 0.3882 BFGS: 287 18:43:18 -315.723006 0.2669 BFGS: 288 18:43:18 -315.732382 0.2788 BFGS: 289 18:43:18 -315.740618 0.3164 BFGS: 290 18:43:18 -315.755693 0.3657 BFGS: 291 18:43:19 -315.773365 0.3500 BFGS: 292 18:43:19 -315.782521 0.3657 BFGS: 293 18:43:19 -315.791690 0.3320 BFGS: 294 18:43:19 -315.798313 0.2500 BFGS: 295 18:43:19 -315.814740 0.1590 BFGS: 296 18:43:19 -315.832964 0.1986 BFGS: 297 18:43:19 -315.847418 0.3602 BFGS: 298 18:43:19 -315.856963 0.3337 BFGS: 299 18:43:19 -315.862200 0.1161 BFGS: 300 18:43:19 -315.863530 0.0525 BFGS: 301 18:43:19 -315.863887 0.0735 BFGS: 302 18:43:19 -315.864241 0.0715 BFGS: 303 18:43:19 -315.864611 0.0374 BFGS: 304 18:43:19 -315.864893 0.0145 BFGS: 305 18:43:19 -315.864980 0.0065 BFGS: 306 18:43:19 -315.864994 0.0024 BFGS: 307 18:43:19 -315.864991 0.0011 BFGS: 308 18:43:19 -315.864991 0.0002 BFGS: 309 18:43:20 -315.864990 0.0001 BFGS: 310 18:43:20 -315.864990 0.0000 BFGS: 311 18:43:20 -315.864990 0.0000 BFGS: 312 18:43:20 -315.864990 0.0000 BFGS: 313 18:43:20 -315.864990 0.0000 BFGS: 314 18:43:20 -315.864990 0.0000 BFGS: 315 18:43:20 -315.864990 0.0000 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