element(s): ['H', 'O', 'P'] AFLOW prototype label: A3B3C_oP56_33_6a_6a_2a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3688', '1.6628216', '0.95137607', '0.96695476', '0.15410816', '0.18107684', '0.28457577', '0.19122103', '0.93165087', '0.81005681', '0.9892814', '0.97428421', '0.19970671', '0.4064923', '0.55637687', '0.075289368', '0.44125443', '0.16240963', '0.95879633', '0.24289308', '0.6548245', '0.21238213', '0.12166873', '0.96079389', '0.94289023', '0.0088093214', '0.95134664', '0.90949245', '0.21433482', '0.86394911', '0.073984066', '0.37170079', '0.24480673', '0.9845401', '0.2611426', '0.51454677', '0.89668922', '0.467063', '0.51802931', '0.0025401686', '0.12958658', '0.98917998', '0.036166807', '0.3813231', '0.46336887'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P'] representative atom coordinates = [[0.96695476 0.15410816 0.18107684] [0.28457577 0.19122103 0.93165087] [0.81005681 0.9892814 0.97428421] [0.19970671 0.4064923 0.55637687] [0.07528937 0.44125443 0.16240963] [0.95879633 0.24289308 0.6548245 ] [0.21238213 0.12166873 0.96079389] [0.94289023 0.00880932 0.95134664] [0.90949245 0.21433482 0.86394911] [0.07398407 0.37170079 0.24480673] [0.9845401 0.2611426 0.51454677] [0.89668922 0.467063 0.51802931] [0.00254017 0.12958658 0.98917998] [0.03616681 0.3813231 0.46336887]] spacegroup = 33 cell = [[7.3688, 0, 0], [0, 12.253, 0], [0, 0, 7.0105]] ========================================= Step Time Energy fmax BFGS: 0 18:37:20 -198.201016 7.1962 BFGS: 1 18:37:20 -203.244277 3.4685 BFGS: 2 18:37:20 -206.455812 2.5801 BFGS: 3 18:37:20 -208.699941 1.7237 BFGS: 4 18:37:21 -210.145256 1.4158 BFGS: 5 18:37:21 -210.948335 1.1921 BFGS: 6 18:37:21 -211.286311 0.8207 BFGS: 7 18:37:21 -211.655879 0.7038 BFGS: 8 18:37:21 -212.076180 1.1766 BFGS: 9 18:37:23 -212.514000 1.4229 BFGS: 10 18:37:25 -212.931492 1.2059 BFGS: 11 18:37:27 -213.232330 0.8647 BFGS: 12 18:37:28 -213.374188 0.4641 BFGS: 13 18:37:29 -213.454708 0.2782 BFGS: 14 18:37:31 -213.497510 0.2838 BFGS: 15 18:37:31 -213.527273 0.2721 BFGS: 16 18:37:32 -213.562824 0.2867 BFGS: 17 18:37:34 -213.604206 0.1952 BFGS: 18 18:37:36 -213.631684 0.1779 BFGS: 19 18:37:37 -213.644602 0.1696 BFGS: 20 18:37:38 -213.656154 0.1689 BFGS: 21 18:37:40 -213.677225 0.1926 BFGS: 22 18:37:41 -213.712174 0.2491 BFGS: 23 18:37:42 -213.749275 0.2567 BFGS: 24 18:37:43 -213.782456 0.2530 BFGS: 25 18:37:44 -213.810115 0.1968 BFGS: 26 18:37:45 -213.827210 0.1988 BFGS: 27 18:37:46 -213.851123 0.2188 BFGS: 28 18:37:46 -213.875729 0.2804 BFGS: 29 18:37:48 -213.904721 0.3334 BFGS: 30 18:37:49 -213.931607 0.3418 BFGS: 31 18:37:50 -213.961274 0.3469 BFGS: 32 18:37:51 -213.989544 0.3291 BFGS: 33 18:37:52 -214.018733 0.3125 BFGS: 34 18:37:53 -214.045445 0.2809 BFGS: 35 18:37:54 -214.072127 0.2581 BFGS: 36 18:37:55 -214.096265 0.2233 BFGS: 37 18:37:56 -214.121773 0.2316 BFGS: 38 18:37:57 -214.143870 0.2383 BFGS: 39 18:37:58 -214.167384 0.2438 BFGS: 40 18:37:58 -214.187520 0.2427 BFGS: 41 18:37:59 -214.252522 0.2550 BFGS: 42 18:38:00 -214.280405 0.2548 BFGS: 43 18:38:01 -214.314188 0.2628 BFGS: 44 18:38:02 -214.359588 0.2993 BFGS: 45 18:38:03 -214.415643 0.3174 BFGS: 46 18:38:04 -214.480866 0.3109 BFGS: 47 18:38:04 -214.545114 0.2937 BFGS: 48 18:38:05 -214.604460 0.3030 BFGS: 49 18:38:06 -214.659668 0.3773 BFGS: 50 18:38:07 -214.715851 0.4520 BFGS: 51 18:38:07 -214.780060 0.5371 BFGS: 52 18:38:09 -214.863414 0.6577 BFGS: 53 18:38:09 -214.938760 0.8069 BFGS: 54 18:38:10 -215.006288 0.7568 BFGS: 55 18:38:11 -215.133287 0.8295 BFGS: 56 18:38:13 -215.267524 0.6592 BFGS: 57 18:38:14 -215.382134 0.5028 BFGS: 58 18:38:15 -215.508469 0.5622 BFGS: 59 18:38:16 -215.626556 0.7252 BFGS: 60 18:38:17 -215.746409 0.8401 BFGS: 61 18:38:17 -215.869509 1.1742 BFGS: 62 18:38:18 -215.986433 1.6023 BFGS: 63 18:38:19 -216.095870 3.4118 BFGS: 64 18:38:20 -216.283574 4.1665 BFGS: 65 18:38:22 -216.529174 5.0053 BFGS: 66 18:38:22 -216.791558 5.6417 BFGS: 67 18:38:24 -217.089801 6.2569 BFGS: 68 18:38:24 -217.407721 6.6683 BFGS: 69 18:38:25 -217.795573 7.2508 BFGS: 70 18:38:25 -218.202656 8.9588 BFGS: 71 18:38:26 -218.559129 9.1525 BFGS: 72 18:38:26 -218.983926 10.2829 BFGS: 73 18:38:27 -219.395785 9.7079 BFGS: 74 18:38:28 -219.847962 9.3181 BFGS: 75 18:38:29 -220.235855 8.7272 BFGS: 76 18:38:30 -220.704708 7.4740 BFGS: 77 18:38:30 -221.049987 6.2672 BFGS: 78 18:38:31 -221.440529 4.6430 BFGS: 79 18:38:32 -221.741126 3.5987 BFGS: 80 18:38:33 -222.036886 2.8753 BFGS: 81 18:38:33 -222.284706 2.3498 BFGS: 82 18:38:34 -222.507631 1.9224 BFGS: 83 18:38:35 -222.713405 1.6170 BFGS: 84 18:38:36 -222.904145 1.3625 BFGS: 85 18:38:37 -223.078802 1.1961 BFGS: 86 18:38:38 -223.238802 1.0087 BFGS: 87 18:38:39 -223.389002 0.8876 BFGS: 88 18:38:39 -223.515413 0.6851 BFGS: 89 18:38:40 -223.623224 0.5939 BFGS: 90 18:38:41 -223.708086 0.4683 BFGS: 91 18:38:42 -223.778557 0.4539 BFGS: 92 18:38:42 -223.834436 0.4351 BFGS: 93 18:38:43 -223.885868 0.4952 BFGS: 94 18:38:43 -223.938708 0.5526 BFGS: 95 18:38:44 -224.000248 0.6654 BFGS: 96 18:38:44 -224.069187 0.7456 BFGS: 97 18:38:45 -224.139010 0.7402 BFGS: 98 18:38:46 -224.203250 0.6301 BFGS: 99 18:38:48 -224.261242 0.4748 BFGS: 100 18:38:49 -224.326985 0.5544 BFGS: 101 18:38:49 -224.392252 0.5714 BFGS: 102 18:38:50 -224.457646 0.5480 BFGS: 103 18:38:50 -224.518166 0.5020 BFGS: 104 18:38:51 -224.576703 0.4466 BFGS: 105 18:38:53 -224.631888 0.4379 BFGS: 106 18:38:54 -224.684611 0.4357 BFGS: 107 18:38:54 -224.737022 0.4682 BFGS: 108 18:38:55 -224.788400 0.4957 BFGS: 109 18:38:56 -224.839040 0.5134 BFGS: 110 18:38:57 -224.893328 0.5122 BFGS: 111 18:38:58 -224.941941 0.5154 BFGS: 112 18:38:59 -224.992962 0.5010 BFGS: 113 18:39:00 -225.042113 0.4815 BFGS: 114 18:39:01 -225.096813 0.4332 BFGS: 115 18:39:01 -225.149400 0.3708 BFGS: 116 18:39:02 -225.203961 0.3912 BFGS: 117 18:39:03 -225.250193 0.4136 BFGS: 118 18:39:04 -225.317717 0.5329 BFGS: 119 18:39:05 -225.358605 0.4876 BFGS: 120 18:39:05 -225.420233 0.4786 BFGS: 121 18:39:06 -225.473636 0.4204 BFGS: 122 18:39:07 -225.532180 0.4315 BFGS: 123 18:39:08 -225.586704 0.4225 BFGS: 124 18:39:09 -225.692916 0.3854 BFGS: 125 18:39:10 -225.741107 0.3837 BFGS: 126 18:39:10 -225.793945 0.3455 BFGS: 127 18:39:11 -225.837127 0.3731 BFGS: 128 18:39:11 -225.883176 0.4060 BFGS: 129 18:39:12 -225.922115 0.4083 BFGS: 130 18:39:13 -225.968149 0.4508 BFGS: 131 18:39:14 -226.007749 0.4451 BFGS: 132 18:39:14 -226.051085 0.5027 BFGS: 133 18:39:15 -226.099455 0.6467 BFGS: 134 18:39:16 -226.439965 2.8419 BFGS: 135 18:39:17 -226.504995 3.1241 BFGS: 136 18:39:18 -226.723306 2.1359 BFGS: 137 18:39:19 -226.846452 0.8592 BFGS: 138 18:39:20 -226.861915 1.8052 BFGS: 139 18:39:21 -226.916362 1.3967 BFGS: 140 18:39:21 -226.972913 0.8881 BFGS: 141 18:39:22 -227.037475 0.5774 BFGS: 142 18:39:24 -227.101994 0.9035 BFGS: 143 18:39:24 -227.153287 0.8577 BFGS: 144 18:39:25 -227.201340 0.4259 BFGS: 145 18:39:26 -227.244993 0.5172 BFGS: 146 18:39:26 -227.300091 0.6918 BFGS: 147 18:39:26 -227.392400 0.9213 BFGS: 148 18:39:27 -227.482435 0.6478 BFGS: 149 18:39:27 -227.556457 0.4023 BFGS: 150 18:39:27 -227.612842 0.4004 BFGS: 151 18:39:28 -227.650554 1.3411 BFGS: 152 18:39:29 -227.734122 0.7231 BFGS: 153 18:39:30 -227.791459 0.6003 BFGS: 154 18:39:31 -227.882982 0.4922 BFGS: 155 18:39:32 -227.913088 0.5042 BFGS: 156 18:39:32 -227.951821 0.2783 BFGS: 157 18:39:33 -227.977323 0.2108 BFGS: 158 18:39:33 -228.003016 0.4836 BFGS: 159 18:39:34 -228.035417 0.5391 BFGS: 160 18:39:35 -228.068349 0.6211 BFGS: 161 18:39:36 -228.107741 0.9350 BFGS: 162 18:39:37 -228.137989 0.8135 BFGS: 163 18:39:38 -228.168111 0.4539 BFGS: 164 18:39:39 -228.189189 0.4878 BFGS: 165 18:39:40 -228.210239 0.1318 BFGS: 166 18:39:41 -228.226046 0.3047 BFGS: 167 18:39:42 -228.243186 0.3549 BFGS: 168 18:39:43 -228.268961 0.3136 BFGS: 169 18:39:44 -228.296778 0.4492 BFGS: 170 18:39:45 -228.319567 0.2183 BFGS: 171 18:39:45 -228.336499 0.1618 BFGS: 172 18:39:46 -228.351559 0.1816 BFGS: 173 18:39:47 -228.368020 0.1688 BFGS: 174 18:39:47 -228.382179 0.2324 BFGS: 175 18:39:48 -228.396364 0.1649 BFGS: 176 18:39:49 -228.407844 0.1766 BFGS: 177 18:39:50 -228.416377 0.1457 BFGS: 178 18:39:51 -228.427086 0.1327 BFGS: 179 18:39:52 -228.439031 0.1597 BFGS: 180 18:39:53 -228.450113 0.1519 BFGS: 181 18:39:53 -228.459813 0.1840 BFGS: 182 18:39:54 -228.466001 0.1440 BFGS: 183 18:39:55 -228.472584 0.1364 BFGS: 184 18:39:56 -228.478197 0.1380 BFGS: 185 18:39:57 -228.482699 0.1136 BFGS: 186 18:39:57 -228.487849 0.1246 BFGS: 187 18:39:58 -228.494245 0.1237 BFGS: 188 18:39:59 -228.500179 0.1198 BFGS: 189 18:39:59 -228.507342 0.1538 BFGS: 190 18:40:00 -228.514578 0.1425 BFGS: 191 18:40:00 -228.524052 0.1636 BFGS: 192 18:40:01 -228.532478 0.2074 BFGS: 193 18:40:02 -228.542645 0.2480 BFGS: 194 18:40:02 -228.553153 0.2841 BFGS: 195 18:40:04 -228.564875 0.3171 BFGS: 196 18:40:04 -228.576741 0.3550 BFGS: 197 18:40:05 -228.589484 0.3946 BFGS: 198 18:40:05 -228.603067 0.4348 BFGS: 199 18:40:06 -228.618946 0.4682 BFGS: 200 18:40:08 -228.634436 0.5053 BFGS: 201 18:40:09 -228.655147 0.5094 BFGS: 202 18:40:10 -228.668809 0.5061 BFGS: 203 18:40:10 -228.682538 0.3643 BFGS: 204 18:40:13 -228.703929 0.2463 BFGS: 205 18:40:13 -228.725145 0.1890 BFGS: 206 18:40:14 -228.752267 0.3313 BFGS: 207 18:40:14 -228.771100 0.3095 BFGS: 208 18:40:15 -228.793638 0.2406 BFGS: 209 18:40:15 -228.812425 0.1982 BFGS: 210 18:40:16 -228.826561 0.2213 BFGS: 211 18:40:16 -228.836024 0.2281 BFGS: 212 18:40:17 -228.846112 0.2507 BFGS: 213 18:40:18 -228.853165 0.3049 BFGS: 214 18:40:19 -228.859605 0.2516 BFGS: 215 18:40:20 -228.865916 0.2150 BFGS: 216 18:40:20 -228.872200 0.1749 BFGS: 217 18:40:21 -228.879203 0.1725 BFGS: 218 18:40:22 -228.886432 0.1754 BFGS: 219 18:40:23 -228.893187 0.1739 BFGS: 220 18:40:24 -228.900115 0.1698 BFGS: 221 18:40:25 -228.907676 0.1665 BFGS: 222 18:40:26 -228.914752 0.1631 BFGS: 223 18:40:27 -228.922552 0.1680 BFGS: 224 18:40:29 -228.929123 0.1734 BFGS: 225 18:40:29 -228.935114 0.1787 BFGS: 226 18:40:30 -228.941082 0.1845 BFGS: 227 18:40:30 -228.946576 0.1935 BFGS: 228 18:40:30 -228.951539 0.2006 BFGS: 229 18:40:32 -228.957681 0.2107 BFGS: 230 18:40:33 -228.961739 0.2195 BFGS: 231 18:40:34 -228.965452 0.2308 BFGS: 232 18:40:34 -228.969711 0.2390 BFGS: 233 18:40:35 -228.973919 0.2436 BFGS: 234 18:40:35 -228.976798 0.2525 BFGS: 235 18:40:36 -228.981423 0.2580 BFGS: 236 18:40:37 -228.984304 0.2640 BFGS: 237 18:40:38 -228.986615 0.2678 BFGS: 238 18:40:39 -228.989525 0.2723 BFGS: 239 18:40:40 -228.993122 0.2734 BFGS: 240 18:40:41 -228.997245 0.2737 BFGS: 241 18:40:42 -229.000111 0.2752 BFGS: 242 18:40:43 -229.003056 0.2721 BFGS: 243 18:40:44 -229.006646 0.2711 BFGS: 244 18:40:45 -229.012143 0.2668 BFGS: 245 18:40:46 -229.017488 0.2651 BFGS: 246 18:40:47 -229.023554 0.2592 BFGS: 247 18:40:48 -229.030053 0.2570 BFGS: 248 18:40:49 -229.039090 0.2473 BFGS: 249 18:40:50 -229.049136 0.2490 BFGS: 250 18:40:51 -229.059691 0.2364 BFGS: 251 18:40:52 -229.070702 0.2367 BFGS: 252 18:40:53 -229.082544 0.2441 BFGS: 253 18:40:54 -229.093636 0.2303 BFGS: 254 18:40:55 -229.105853 0.2422 BFGS: 255 18:40:56 -229.117684 0.2289 BFGS: 256 18:40:57 -229.130105 0.2280 BFGS: 257 18:40:59 -229.140201 0.2322 BFGS: 258 18:40:59 -229.151926 0.2204 BFGS: 259 18:41:00 -229.160341 0.2205 BFGS: 260 18:41:01 -229.169689 0.2183 BFGS: 261 18:41:02 -229.178416 0.2201 BFGS: 262 18:41:03 -229.186758 0.2232 BFGS: 263 18:41:04 -229.194509 0.2226 BFGS: 264 18:41:04 -229.200826 0.2262 BFGS: 265 18:41:05 -229.207428 0.2224 BFGS: 266 18:41:05 -229.211324 0.2309 BFGS: 267 18:41:06 -229.217011 0.2190 BFGS: 268 18:41:07 -229.221263 0.2255 BFGS: 269 18:41:08 -229.225658 0.2173 BFGS: 270 18:41:08 -229.228323 0.2211 BFGS: 271 18:41:09 -229.232857 0.2131 BFGS: 272 18:41:10 -229.235572 0.2161 BFGS: 273 18:41:11 -229.239574 0.2136 BFGS: 274 18:41:12 -229.282069 0.2235 BFGS: 275 18:41:13 -229.300020 0.2621 BFGS: 276 18:41:14 -229.323421 0.5549 BFGS: 277 18:41:15 -229.326951 2.6662 BFGS: 278 18:41:16 -229.440542 4.2373 BFGS: 279 18:41:17 -229.212139 10.1016 BFGS: 280 18:41:18 -229.583073 8.1897 BFGS: 281 18:41:18 -229.391077 5.7576 BFGS: 282 18:41:19 -229.654438 5.5348 BFGS: 283 18:41:19 -229.884625 2.8224 BFGS: 284 18:41:20 -229.916400 4.3977 BFGS: 285 18:41:21 -229.977431 2.6910 BFGS: 286 18:41:22 -230.065663 2.6374 BFGS: 287 18:41:23 -230.185800 3.4891 BFGS: 288 18:41:24 -230.381951 4.2039 BFGS: 289 18:41:26 -230.570921 4.1656 BFGS: 290 18:41:27 -230.759777 3.7535 BFGS: 291 18:41:27 -230.919322 3.2841 BFGS: 292 18:41:28 -231.075006 3.4349 BFGS: 293 18:41:30 -231.217685 3.6409 BFGS: 294 18:41:31 -231.349452 3.7871 BFGS: 295 18:41:32 -231.475764 3.8920 BFGS: 296 18:41:33 -231.610163 3.9790 BFGS: 297 18:41:34 -231.741525 4.0368 BFGS: 298 18:41:35 -232.292689 5.4283 BFGS: 299 18:41:36 -232.584445 6.7840 BFGS: 300 18:41:37 -232.745152 7.1382 BFGS: 301 18:41:38 -232.934350 7.4760 BFGS: 302 18:41:39 -233.133811 7.6463 BFGS: 303 18:41:39 -233.340044 7.6720 BFGS: 304 18:41:40 -233.545219 7.5409 BFGS: 305 18:41:41 -233.744454 7.3117 BFGS: 306 18:41:42 -233.945938 7.0583 BFGS: 307 18:41:43 -234.129210 6.7493 BFGS: 308 18:41:43 -234.333016 6.4522 BFGS: 309 18:41:45 -234.544542 6.0227 BFGS: 310 18:41:45 -234.746228 5.6834 BFGS: 311 18:41:46 -234.949488 5.2419 BFGS: 312 18:41:47 -235.168696 4.8387 BFGS: 313 18:41:48 -235.389242 4.3766 BFGS: 314 18:41:48 -235.610702 3.9573 BFGS: 315 18:41:49 -235.847885 3.5155 BFGS: 316 18:41:50 -236.113339 3.0366 BFGS: 317 18:41:51 -236.369703 2.6367 BFGS: 318 18:41:52 -236.586727 2.4622 BFGS: 319 18:41:52 -236.961801 2.3749 BFGS: 320 18:41:53 -237.366751 3.3430 BFGS: 321 18:41:54 -238.003706 2.6664 BFGS: 322 18:41:54 -238.207051 2.0011 BFGS: 323 18:41:55 -238.356061 1.9188 BFGS: 324 18:41:56 -238.484323 1.8243 BFGS: 325 18:41:56 -238.602488 1.6810 BFGS: 326 18:41:57 -238.702670 1.5482 BFGS: 327 18:41:58 -238.795378 1.4493 BFGS: 328 18:41:59 -238.883400 1.3874 BFGS: 329 18:41:59 -239.007384 1.3547 BFGS: 330 18:42:00 -239.083084 1.3307 BFGS: 331 18:42:01 -239.156633 1.2930 BFGS: 332 18:42:01 -239.225661 1.2544 BFGS: 333 18:42:02 -239.290035 1.2166 BFGS: 334 18:42:03 -239.350681 1.1829 BFGS: 335 18:42:04 -239.409383 1.1535 BFGS: 336 18:42:04 -239.466411 1.1175 BFGS: 337 18:42:06 -239.522735 1.0673 BFGS: 338 18:42:07 -239.577030 0.9799 BFGS: 339 18:42:08 -239.633202 0.8347 BFGS: 340 18:42:08 -239.689528 0.6981 BFGS: 341 18:42:09 -239.745450 0.6331 BFGS: 342 18:42:10 -239.801775 0.5654 BFGS: 343 18:42:11 -239.857010 0.6546 BFGS: 344 18:42:12 -239.911402 0.7994 BFGS: 345 18:42:12 -239.966590 0.9956 BFGS: 346 18:42:12 -240.024411 1.0130 BFGS: 347 18:42:13 -240.070147 1.2208 BFGS: 348 18:42:13 -240.121282 0.6081 BFGS: 349 18:42:14 -240.161588 1.5609 BFGS: 350 18:42:15 -240.224520 0.6572 BFGS: 351 18:42:16 -240.296206 0.6222 BFGS: 352 18:42:16 -240.340052 1.2638 BFGS: 353 18:42:18 -240.382018 1.7378 BFGS: 354 18:42:19 -240.421177 1.8128 BFGS: 355 18:42:19 -240.457726 1.7543 BFGS: 356 18:42:20 -240.494552 1.5557 BFGS: 357 18:42:21 -240.529938 1.2684 BFGS: 358 18:42:22 -240.560411 0.9312 BFGS: 359 18:42:23 -240.588703 0.6384 BFGS: 360 18:42:24 -240.611659 0.5744 BFGS: 361 18:42:25 -240.632459 0.6047 BFGS: 362 18:42:26 -240.648453 0.6790 BFGS: 363 18:42:27 -240.668915 0.7666 BFGS: 364 18:42:28 -240.692054 0.8564 BFGS: 365 18:42:29 -240.719621 0.9563 BFGS: 366 18:42:31 -240.744610 1.0351 BFGS: 367 18:42:31 -240.760428 1.0902 BFGS: 368 18:42:32 -240.781077 1.1239 BFGS: 369 18:42:33 -240.798570 1.1815 BFGS: 370 18:42:34 -240.814668 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0.0318 BFGS: 1054 18:51:51 -241.705607 0.0338 BFGS: 1055 18:51:52 -241.705703 0.0325 BFGS: 1056 18:51:53 -241.705366 0.0307 BFGS: 1057 18:51:54 -241.705445 0.0318 BFGS: 1058 18:51:55 -241.705426 0.0316 BFGS: 1059 18:51:56 -241.705439 0.0318 BFGS: 1060 18:51:56 -241.705606 0.0337 BFGS: 1061 18:51:57 -241.705707 0.0324 BFGS: 1062 18:51:58 -241.705374 0.0309 BFGS: 1063 18:51:58 -241.705447 0.0318 BFGS: 1064 18:51:59 -241.705433 0.0317 BFGS: 1065 18:51:59 -241.705445 0.0318 BFGS: 1066 18:52:00 -241.705605 0.0336 BFGS: 1067 18:52:01 -241.705709 0.0324 BFGS: 1068 18:52:03 -241.705360 0.0309 BFGS: 1069 18:52:04 -241.705449 0.0318 BFGS: 1070 18:52:05 -241.705441 0.0317 BFGS: 1071 18:52:06 -241.705454 0.0318 BFGS: 1072 18:52:07 -241.705607 0.0337 BFGS: 1073 18:52:07 -241.705712 0.0324 BFGS: 1074 18:52:08 -241.705392 0.0310 BFGS: 1075 18:52:08 -241.705741 0.0319 BFGS: 1076 18:52:09 -241.705453 0.0316 BFGS: 1077 18:52:10 -241.705457 0.0318 BFGS: 1078 18:52:11 -241.705460 0.0319 BFGS: 1079 18:52:11 -241.705810 0.0305 BFGS: 1080 18:52:12 -241.705441 0.0312 BFGS: 1081 18:52:13 -241.705678 0.0329 BFGS: 1082 18:52:13 -241.705470 0.0318 BFGS: 1083 18:52:14 -241.705798 0.0299 BFGS: 1084 18:52:15 -241.705450 0.0310 BFGS: 1085 18:52:16 -241.705681 0.0334 BFGS: 1086 18:52:16 -241.705483 0.0318 BFGS: 1087 18:52:17 -241.705813 0.0298 BFGS: 1088 18:52:18 -241.705465 0.0309 BFGS: 1089 18:52:19 -241.705690 0.0335 BFGS: 1090 18:52:20 -241.705498 0.0318 BFGS: 1091 18:52:21 -241.705856 0.0298 BFGS: 1092 18:52:21 -241.705486 0.0309 BFGS: 1093 18:52:22 -241.705707 0.0335 BFGS: 1094 18:52:24 -241.705516 0.0317 BFGS: 1095 18:52:25 -241.705882 0.0298 BFGS: 1096 18:52:26 -241.705512 0.0308 BFGS: 1097 18:52:27 -241.705726 0.0334 BFGS: 1098 18:52:28 -241.705541 0.0317 BFGS: 1099 18:52:28 -241.705893 0.0297 BFGS: 1100 18:52:29 -241.705546 0.0308 BFGS: 1101 18:52:30 -241.705728 0.0333 BFGS: 1102 18:52:30 -241.705862 0.0317 BFGS: 1103 18:52:31 -241.705974 0.0295 BFGS: 1104 18:52:32 -241.705600 0.0306 BFGS: 1105 18:52:33 -241.705797 0.0334 BFGS: 1106 18:52:34 -241.705919 0.0317 BFGS: 1107 18:52:36 -241.706063 0.0294 BFGS: 1108 18:52:36 -241.705701 0.0304 BFGS: 1109 18:52:37 -241.705898 0.0335 BFGS: 1110 18:52:38 -241.706067 0.0317 BFGS: 1111 18:52:38 -241.706338 0.0287 BFGS: 1112 18:52:39 -241.706055 0.0291 BFGS: 1113 18:52:40 -241.707062 0.0299 BFGS: 1114 18:52:41 -241.707826 0.0261 BFGS: 1115 18:52:41 -241.709476 0.0210 BFGS: 1116 18:52:42 -241.710468 0.0184 BFGS: 1117 18:52:43 -241.710528 0.0156 BFGS: 1118 18:52:44 -241.710143 0.0140 BFGS: 1119 18:52:45 -241.710170 0.0142 BFGS: 1120 18:52:46 -241.710484 0.0143 BFGS: 1121 18:52:47 -241.710525 0.0139 BFGS: 1122 18:52:48 -241.710161 0.0136 BFGS: 1123 18:52:49 -241.710185 0.0137 BFGS: 1124 18:52:49 -241.710190 0.0136 BFGS: 1125 18:52:50 -241.710194 0.0145 BFGS: 1126 18:52:51 -241.709693 0.0330 BFGS: 1127 18:52:51 -241.710344 0.0170 BFGS: 1128 18:52:52 -241.710368 0.0113 BFGS: 1129 18:52:53 -241.710666 0.0126 BFGS: 1130 18:52:53 -241.710319 0.0122 BFGS: 1131 18:52:54 -241.710325 0.0107 BFGS: 1132 18:52:55 -241.710030 0.0106 BFGS: 1133 18:52:55 -241.709715 0.0111 BFGS: 1134 18:52:56 -241.709403 0.0113 BFGS: 1135 18:52:57 -241.709945 0.0122 BFGS: 1136 18:52:59 -241.709417 0.0115 BFGS: 1137 18:53:00 -241.709417 0.0116 BFGS: 1138 18:53:01 -241.709419 0.0116 BFGS: 1139 18:53:01 -241.709409 0.0113 BFGS: 1140 18:53:02 -241.709416 0.0113 BFGS: 1141 18:53:04 -241.709420 0.0115 BFGS: 1142 18:53:05 -241.709419 0.0116 BFGS: 1143 18:53:06 -241.709422 0.0115 BFGS: 1144 18:53:07 -241.709415 0.0112 BFGS: 1145 18:53:08 -241.709421 0.0113 BFGS: 1146 18:53:08 -241.709423 0.0114 BFGS: 1147 18:53:09 -241.709425 0.0114 BFGS: 1148 18:53:09 -241.709415 0.0117 BFGS: 1149 18:53:10 -241.709426 0.0115 BFGS: 1150 18:53:11 -241.709724 0.0110 BFGS: 1151 18:53:11 -241.709429 0.0112 BFGS: 1152 18:53:12 -241.709321 0.0117 BFGS: 1153 18:53:12 -241.709444 0.0115 BFGS: 1154 18:53:13 -241.709739 0.0110 BFGS: 1155 18:53:14 -241.709766 0.0111 BFGS: 1156 18:53:15 -241.709348 0.0118 BFGS: 1157 18:53:16 -241.709476 0.0115 BFGS: 1158 18:53:17 -241.709783 0.0109 BFGS: 1159 18:53:17 -241.709513 0.0110 BFGS: 1160 18:53:18 -241.709804 0.0119 BFGS: 1161 18:53:19 -241.709925 0.0116 BFGS: 1162 18:53:19 -241.710525 0.0112 BFGS: 1163 18:53:20 -241.710962 0.0176 BFGS: 1164 18:53:21 -241.711936 0.0294 BFGS: 1165 18:53:22 -241.712972 0.0337 BFGS: 1166 18:53:23 -241.714095 0.0367 BFGS: 1167 18:53:24 -241.714202 0.0368 BFGS: 1168 18:53:25 -241.715070 0.0357 BFGS: 1169 18:53:25 -241.715889 0.0328 BFGS: 1170 18:53:25 -241.716972 0.0356 BFGS: 1171 18:53:26 -241.716787 0.0382 BFGS: 1172 18:53:27 -241.717097 0.0414 BFGS: 1173 18:53:28 -241.717581 0.0460 BFGS: 1174 18:53:29 -241.718286 0.0486 BFGS: 1175 18:53:30 -241.719325 0.0505 BFGS: 1176 18:53:31 -241.720398 0.0521 BFGS: 1177 18:53:31 -241.719717 0.0533 BFGS: 1178 18:53:33 -241.719266 0.0508 BFGS: 1179 18:53:33 -241.719466 0.0490 BFGS: 1180 18:53:34 -241.719888 0.0488 BFGS: 1181 18:53:34 -241.720312 0.0433 BFGS: 1182 18:53:35 -241.720375 0.0376 BFGS: 1183 18:53:36 -241.720797 0.0284 BFGS: 1184 18:53:37 -241.720525 0.0284 BFGS: 1185 18:53:37 -241.720894 0.0237 BFGS: 1186 18:53:38 -241.721179 0.0269 BFGS: 1187 18:53:38 -241.721160 0.0277 BFGS: 1188 18:53:39 -241.720822 0.0206 BFGS: 1189 18:53:39 -241.721003 0.0192 BFGS: 1190 18:53:40 -241.720607 0.0180 BFGS: 1191 18:53:41 -241.720914 0.0313 BFGS: 1192 18:53:41 -241.721035 0.0250 BFGS: 1193 18:53:42 -241.721287 0.0238 BFGS: 1194 18:53:43 -241.721460 0.0209 BFGS: 1195 18:53:44 -241.721643 0.0257 BFGS: 1196 18:53:45 -241.720485 0.0264 BFGS: 1197 18:53:46 -241.721353 0.0279 BFGS: 1198 18:53:46 -241.721501 0.0297 BFGS: 1199 18:53:47 -241.722159 0.0309 BFGS: 1200 18:53:48 -241.722343 0.0327 BFGS: 1201 18:53:49 -241.722394 0.0357 BFGS: 1202 18:53:50 -241.722379 0.0432 BFGS: 1203 18:53:51 -241.723640 0.0555 BFGS: 1204 18:53:52 -241.724005 0.0690 BFGS: 1205 18:53:54 -241.724359 0.0970 BFGS: 1206 18:53:55 -241.723615 0.1119 BFGS: 1207 18:53:56 -241.724830 0.1391 BFGS: 1208 18:53:56 -241.725594 0.1296 BFGS: 1209 18:53:57 -241.725713 0.2378 BFGS: 1210 18:53:58 -241.726308 0.2981 BFGS: 1211 18:53:59 -241.727286 0.3239 BFGS: 1212 18:53:59 -241.728551 0.3665 BFGS: 1213 18:54:00 -241.730107 0.4027 BFGS: 1214 18:54:00 -241.731369 0.4366 BFGS: 1215 18:54:01 -241.733020 0.4704 BFGS: 1216 18:54:02 -241.734535 0.5032 BFGS: 1217 18:54:03 -241.735243 0.5284 BFGS: 1218 18:54:03 -241.736375 0.5596 BFGS: 1219 18:54:04 -241.738968 0.5914 BFGS: 1220 18:54:05 -241.741197 0.6103 BFGS: 1221 18:54:06 -241.743731 0.6452 BFGS: 1222 18:54:07 -241.746399 0.6563 BFGS: 1223 18:54:08 -241.749008 0.6786 BFGS: 1224 18:54:09 -241.752252 0.7003 BFGS: 1225 18:54:11 -241.755793 0.7020 BFGS: 1226 18:54:12 -241.759599 0.7395 BFGS: 1227 18:54:12 -241.764809 0.7509 BFGS: 1228 18:54:13 -241.769180 0.7891 BFGS: 1229 18:54:13 -241.773899 0.8042 BFGS: 1230 18:54:14 -241.778526 0.8404 BFGS: 1231 18:54:14 -241.785134 0.8492 BFGS: 1232 18:54:15 -241.790660 0.8867 BFGS: 1233 18:54:16 -241.796363 0.8904 BFGS: 1234 18:54:16 -241.802584 0.9264 BFGS: 1235 18:54:17 -241.808884 0.9370 BFGS: 1236 18:54:17 -241.817035 0.9403 BFGS: 1237 18:54:18 -241.823830 0.9480 BFGS: 1238 18:54:19 -241.832616 0.9760 BFGS: 1239 18:54:19 -241.840669 0.9626 BFGS: 1240 18:54:20 -241.848745 1.0034 BFGS: 1241 18:54:21 -241.857721 0.9759 BFGS: 1242 18:54:22 -241.866109 1.0074 BFGS: 1243 18:54:22 -241.875521 0.9852 BFGS: 1244 18:54:23 -241.886450 0.9892 BFGS: 1245 18:54:24 -241.898183 0.9798 BFGS: 1246 18:54:25 -241.910665 0.9580 BFGS: 1247 18:54:25 -241.923528 0.9698 BFGS: 1248 18:54:26 -241.938425 0.8990 BFGS: 1249 18:54:27 -241.951739 0.9304 BFGS: 1250 18:54:27 -241.964371 0.8814 BFGS: 1251 18:54:28 -241.978997 0.8746 BFGS: 1252 18:54:29 -241.991047 0.8551 BFGS: 1253 18:54:29 -242.006131 0.8270 BFGS: 1254 18:54:30 -242.019215 0.7996 BFGS: 1255 18:54:31 -242.033328 0.8005 BFGS: 1256 18:54:32 -242.047899 0.7415 BFGS: 1257 18:54:33 -242.060701 0.7685 BFGS: 1258 18:54:34 -242.075448 0.7177 BFGS: 1259 18:54:34 -242.089470 0.7271 BFGS: 1260 18:54:35 -242.104492 0.6804 BFGS: 1261 18:54:36 -242.117896 0.6690 BFGS: 1262 18:54:37 -242.133425 0.6823 BFGS: 1263 18:54:38 -242.148747 0.6182 BFGS: 1264 18:54:39 -242.164854 0.6605 BFGS: 1265 18:54:39 -242.180207 0.6252 BFGS: 1266 18:54:40 -242.196241 0.6519 BFGS: 1267 18:54:41 -242.213018 0.6476 BFGS: 1268 18:54:41 -242.229074 0.7233 BFGS: 1269 18:54:42 -242.244952 0.7120 BFGS: 1270 18:54:42 -242.259948 0.7836 BFGS: 1271 18:54:43 -242.274369 0.7591 BFGS: 1272 18:54:44 -242.292263 0.8266 BFGS: 1273 18:54:45 -242.305797 0.8701 BFGS: 1274 18:54:46 -242.320081 0.8328 BFGS: 1275 18:54:46 -242.334843 0.8796 BFGS: 1276 18:54:47 -242.348141 0.8623 BFGS: 1277 18:54:48 -242.362837 0.8741 BFGS: 1278 18:54:48 -242.376055 0.8709 BFGS: 1279 18:54:49 -242.390645 0.8680 BFGS: 1280 18:54:50 -242.402858 0.8559 BFGS: 1281 18:54:51 -242.417099 0.8753 BFGS: 1282 18:54:52 -242.429570 0.8517 BFGS: 1283 18:54:52 -242.442438 0.8130 BFGS: 1284 18:54:52 -242.454960 0.8840 BFGS: 1285 18:54:53 -242.466867 0.7477 BFGS: 1286 18:54:53 -242.477260 0.8408 BFGS: 1287 18:54:54 -242.488043 0.8044 BFGS: 1288 18:54:55 -242.499722 0.7205 BFGS: 1289 18:54:56 -242.509062 0.7480 BFGS: 1290 18:54:57 -242.516816 0.6817 BFGS: 1291 18:54:58 -242.525900 0.7371 BFGS: 1292 18:54:58 -242.534318 0.5411 BFGS: 1293 18:54:59 -242.540364 0.6965 BFGS: 1294 18:54:59 -242.546762 0.4550 BFGS: 1295 18:55:00 -242.552667 0.4716 BFGS: 1296 18:55:01 -242.557517 0.4602 BFGS: 1297 18:55:01 -242.564568 0.3844 BFGS: 1298 18:55:02 -242.571071 0.2888 BFGS: 1299 18:55:03 -242.578246 0.3889 BFGS: 1300 18:55:04 -242.583639 0.2595 BFGS: 1301 18:55:05 -242.586531 0.3478 BFGS: 1302 18:55:05 -242.588221 0.2130 BFGS: 1303 18:55:06 -242.590552 0.1808 BFGS: 1304 18:55:07 -242.591266 0.1533 BFGS: 1305 18:55:08 -242.592966 0.1139 BFGS: 1306 18:55:08 -242.594005 0.1316 BFGS: 1307 18:55:09 -242.595125 0.0766 BFGS: 1308 18:55:10 -242.596225 0.0690 BFGS: 1309 18:55:10 -242.596759 0.1316 BFGS: 1310 18:55:11 -242.597876 0.1180 BFGS: 1311 18:55:12 -242.598159 0.0731 BFGS: 1312 18:55:13 -242.598361 0.0658 BFGS: 1313 18:55:13 -242.598464 0.0306 BFGS: 1314 18:55:14 -242.598567 0.0181 BFGS: 1315 18:55:15 -242.598699 0.0112 BFGS: 1316 18:55:16 -242.598775 0.0165 BFGS: 1317 18:55:16 -242.598859 0.0279 BFGS: 1318 18:55:17 -242.598907 0.0270 BFGS: 1319 18:55:17 -242.598960 0.0232 BFGS: 1320 18:55:18 -242.598968 0.0115 BFGS: 1321 18:55:19 -242.598976 0.0067 BFGS: 1322 18:55:20 -242.598980 0.0050 BFGS: 1323 18:55:21 -242.598989 0.0050 BFGS: 1324 18:55:22 -242.598999 0.0048 BFGS: 1325 18:55:23 -242.599008 0.0046 BFGS: 1326 18:55:23 -242.599015 0.0058 BFGS: 1327 18:55:24 -242.599022 0.0053 BFGS: 1328 18:55:25 -242.599029 0.0040 BFGS: 1329 18:55:25 -242.599034 0.0020 BFGS: 1330 18:55:26 -242.599038 0.0023 BFGS: 1331 18:55:26 -242.599040 0.0023 BFGS: 1332 18:55:27 -242.599043 0.0022 BFGS: 1333 18:55:28 -242.599045 0.0018 BFGS: 1334 18:55:28 -242.599046 0.0019 BFGS: 1335 18:55:29 -242.599045 0.0014 BFGS: 1336 18:55:29 -242.599044 0.0008 BFGS: 1337 18:55:30 -242.599043 0.0006 BFGS: 1338 18:55:31 -242.599044 0.0007 BFGS: 1339 18:55:32 -242.599045 0.0008 BFGS: 1340 18:55:33 -242.599046 0.0007 BFGS: 1341 18:55:34 -242.599047 0.0004 BFGS: 1342 18:55:35 -242.599047 0.0002 BFGS: 1343 18:55:35 -242.599047 0.0002 BFGS: 1344 18:55:36 -242.599047 0.0001 BFGS: 1345 18:55:37 -242.599047 0.0001 BFGS: 1346 18:55:38 -242.599046 0.0001 BFGS: 1347 18:55:40 -242.599046 0.0001 BFGS: 1348 18:55:40 -242.599046 0.0000 BFGS: 1349 18:55:41 -242.599046 0.0000 BFGS: 1350 18:55:42 -242.599046 0.0000 BFGS: 1351 18:55:43 -242.599046 0.0000 BFGS: 1352 18:55:44 -242.599046 0.0000 BFGS: 1353 18:55:44 -242.599046 0.0000 BFGS: 1354 18:55:45 -242.599046 0.0000 BFGS: 1355 18:55:46 -242.599046 0.0000 BFGS: 1356 18:55:47 -242.599046 0.0000 BFGS: 1357 18:55:47 -242.599046 0.0000 BFGS: 1358 18:55:48 -242.599046 0.0000 BFGS: 1359 18:55:49 -242.599046 0.0000 BFGS: 1360 18:55:50 -242.599046 0.0000 BFGS: 1361 18:55:51 -242.599046 0.0000 BFGS: 1362 18:55:52 -242.599046 0.0000 BFGS: 1363 18:55:52 -242.599046 0.0000 BFGS: 1364 18:55:53 -242.599046 0.0000 BFGS: 1365 18:55:54 -242.599046 0.0000 BFGS: 1366 18:55:55 -242.599046 0.0000 BFGS: 1367 18:55:56 -242.599046 0.0000 BFGS: 1368 18:55:56 -242.599046 0.0000 BFGS: 1369 18:55:57 -242.599046 0.0000 BFGS: 1370 18:55:58 -242.599046 0.0000 BFGS: 1371 18:55:59 -242.599046 0.0000 BFGS: 1372 18:55:59 -242.599046 0.0000 BFGS: 1373 18:56:00 -242.599046 0.0000 BFGS: 1374 18:56:01 -242.599046 0.0000 BFGS: 1375 18:56:01 -242.599046 0.0000 BFGS: 1376 18:56:02 -242.599046 0.0000 BFGS: 1377 18:56:03 -242.599046 0.0000 BFGS: 1378 18:56:03 -242.599046 0.0000 Minimization converged after 1378 steps. Maximum force component: 9.236594795462129e-09 eV/Angstrom Maximum stress component: 1.483054351251672e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.08782206 0.18742746 0.17036464] [0.91217794 0.81257254 0.67036464] [0.58782206 0.31257254 0.17036464] [0.41217794 0.68742746 0.67036464] [0.42373772 0.13981625 0.94122033] [0.57626228 0.86018375 0.44122033] [0.92373772 0.36018375 0.94122033] [0.07626228 0.63981625 0.44122033] [0.94336702 0.8893588 0.91762297] [0.05663298 0.1106412 0.41762297] [0.44336702 0.6106412 0.91762297] [0.55663298 0.3893588 0.41762297] [0.16788506 0.5084231 0.5841242 ] [0.83211494 0.4915769 0.0841242 ] [0.66788506 0.9915769 0.5841242 ] [0.33211494 0.0084231 0.0841242 ] [0.19625223 0.44477282 0.20434879] [0.80374777 0.55522718 0.70434879] [0.69625223 0.05522718 0.20434879] [0.30374777 0.94477282 0.70434879] [0.22475762 0.25654662 0.73958457] [0.77524238 0.74345338 0.23958457] [0.72475762 0.24345338 0.73958457] [0.27524238 0.75654662 0.23958457] [0.3102848 0.06717207 0.95767356] [0.6897152 0.93282793 0.45767356] [0.8102848 0.43282793 0.95767356] [0.1897152 0.56717207 0.45767356] [0.98924753 0.88563157 0.75530724] [0.01075247 0.11436843 0.25530724] [0.48924753 0.61436843 0.75530724] [0.51075247 0.38563157 0.25530724] [0.07356849 0.23900781 0.93181846] [0.92643151 0.76099219 0.43181846] [0.57356849 0.26099219 0.93181846] [0.42643151 0.73900781 0.43181846] [0.06984308 0.38803702 0.2258837 ] [0.93015692 0.61196298 0.7258837 ] [0.56984308 0.11196298 0.2258837 ] [0.43015692 0.88803702 0.7258837 ] [0.30361137 0.32953457 0.65730758] [0.69638863 0.67046543 0.15730758] [0.80361137 0.17046543 0.65730758] [0.19638863 0.82953457 0.15730758] [0.75745841 0.44762726 0.52148063] [0.24254159 0.55237274 0.02148063] [0.25745841 0.05237274 0.52148063] [0.74254159 0.94762726 0.02148063] [0.96014692 0.10397461 0.87138313] [0.03985308 0.89602539 0.37138313] [0.46014692 0.39602539 0.87138313] [0.53985308 0.60397461 0.37138313] [0.97832851 0.37562092 0.48852439] [0.02167149 0.62437908 0.98852439] [0.47832851 0.12437908 0.48852439] [0.52167149 0.87562092 0.98852439]] cellpar = Cell([6.596270442419021, 10.441180898861468, 6.1892242652729745]) forces = [[-2.77570968e-09 -3.84164090e-09 1.85945429e-09] [ 2.77570968e-09 3.84164090e-09 1.85945429e-09] [-2.77570968e-09 3.84164090e-09 1.85945429e-09] [ 2.77570968e-09 -3.84164090e-09 1.85945429e-09] [ 2.40620113e-09 9.80184705e-10 1.25347308e-10] [-2.40620113e-09 -9.80184705e-10 1.25347308e-10] [ 2.40620113e-09 -9.80184705e-10 1.25347308e-10] [-2.40620113e-09 9.80184705e-10 1.25347308e-10] [ 2.63987430e-09 3.94687457e-10 -2.26896574e-09] [-2.63987430e-09 -3.94687457e-10 -2.26896574e-09] [ 2.63987430e-09 -3.94687457e-10 -2.26896574e-09] [-2.63987430e-09 3.94687457e-10 -2.26896574e-09] [ 1.36446722e-09 2.39645522e-09 1.06906700e-09] [-1.36446722e-09 -2.39645522e-09 1.06906700e-09] [ 1.36446722e-09 -2.39645522e-09 1.06906700e-09] [-1.36446722e-09 2.39645522e-09 1.06906700e-09] [-3.80138571e-10 -1.07755624e-09 1.44319767e-09] [ 3.80138571e-10 1.07755624e-09 1.44319767e-09] [-3.80138571e-10 1.07755624e-09 1.44319767e-09] [ 3.80138571e-10 -1.07755624e-09 1.44319767e-09] [ 1.71275642e-09 1.90000021e-09 -4.12534884e-11] [-1.71275642e-09 -1.90000021e-09 -4.12534884e-11] [ 1.71275642e-09 -1.90000021e-09 -4.12534884e-11] [-1.71275642e-09 1.90000021e-09 -4.12534884e-11] [-3.83097631e-09 -6.83412616e-09 -1.83190617e-09] [ 3.83097631e-09 6.83412616e-09 -1.83190617e-09] [-3.83097631e-09 6.83412616e-09 -1.83190617e-09] [ 3.83097631e-09 -6.83412616e-09 -1.83190617e-09] [-3.52230533e-09 -9.23659480e-09 4.06282301e-09] [ 3.52230533e-09 9.23659480e-09 4.06282301e-09] [-3.52230533e-09 9.23659480e-09 4.06282301e-09] [ 3.52230533e-09 -9.23659480e-09 4.06282301e-09] [-2.09762798e-09 -2.44514288e-09 5.13159335e-10] [ 2.09762798e-09 2.44514288e-09 5.13159335e-10] [-2.09762798e-09 2.44514288e-09 5.13159335e-10] [ 2.09762798e-09 -2.44514288e-09 5.13159335e-10] [ 4.23507814e-10 -1.31709483e-09 2.47165032e-09] [-4.23507814e-10 1.31709483e-09 2.47165032e-09] [ 4.23507814e-10 1.31709483e-09 2.47165032e-09] [-4.23507814e-10 -1.31709483e-09 2.47165032e-09] [ 6.74635314e-10 -1.26244570e-09 -4.49274286e-10] [-6.74635314e-10 1.26244570e-09 -4.49274286e-10] [ 6.74635314e-10 1.26244570e-09 -4.49274286e-10] [-6.74635314e-10 -1.26244570e-09 -4.49274286e-10] [ 2.19176959e-09 -1.04606686e-09 -1.82086336e-10] [-2.19176959e-09 1.04606686e-09 -1.82086336e-10] [ 2.19176959e-09 1.04606686e-09 -1.82086336e-10] [-2.19176959e-09 -1.04606686e-09 -1.82086336e-10] [ 2.16373043e-09 5.55695210e-09 -2.54881268e-09] [-2.16373043e-09 -5.55695210e-09 -2.54881268e-09] [ 2.16373043e-09 -5.55695210e-09 -2.54881268e-09] [-2.16373043e-09 5.55695210e-09 -2.54881268e-09] [ 1.15811028e-09 5.55856855e-09 -4.22241781e-09] [-1.15811028e-09 -5.55856855e-09 -4.22241781e-09] [ 1.15811028e-09 -5.55856855e-09 -4.22241781e-09] [-1.15811028e-09 5.55856855e-09 -4.22241781e-09]] stress = [ 1.48305435e-10 5.04526981e-11 -1.23735630e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.286233721707954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0