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 08:55:55 -198.201016 7.196235 BFGS: 1 08:55:55 -203.244277 3.468460 BFGS: 2 08:55:55 -206.455812 2.580067 BFGS: 3 08:55:56 -208.699941 1.723675 BFGS: 4 08:55:56 -210.145256 1.415831 BFGS: 5 08:55:56 -210.948335 1.192071 BFGS: 6 08:55:56 -211.286311 0.820666 BFGS: 7 08:55:56 -211.655879 0.703760 BFGS: 8 08:55:56 -212.076180 1.176608 BFGS: 9 08:55:56 -212.514000 1.422887 BFGS: 10 08:55:56 -212.931492 1.205931 BFGS: 11 08:55:56 -213.232330 0.864742 BFGS: 12 08:55:57 -213.374188 0.464073 BFGS: 13 08:55:57 -213.454708 0.278219 BFGS: 14 08:55:57 -213.497510 0.283822 BFGS: 15 08:55:57 -213.527273 0.272125 BFGS: 16 08:55:57 -213.562824 0.286674 BFGS: 17 08:55:57 -213.604206 0.195152 BFGS: 18 08:55:58 -213.631684 0.177929 BFGS: 19 08:55:58 -213.644602 0.169563 BFGS: 20 08:55:59 -213.656154 0.168894 BFGS: 21 08:55:59 -213.677225 0.192587 BFGS: 22 08:55:59 -213.712174 0.249121 BFGS: 23 08:56:00 -213.749275 0.256719 BFGS: 24 08:56:00 -213.782456 0.253024 BFGS: 25 08:56:01 -213.810115 0.196786 BFGS: 26 08:56:01 -213.827210 0.198778 BFGS: 27 08:56:02 -213.851123 0.218836 BFGS: 28 08:56:02 -213.875729 0.280366 BFGS: 29 08:56:03 -213.904721 0.333370 BFGS: 30 08:56:03 -213.931607 0.341791 BFGS: 31 08:56:04 -213.961274 0.346859 BFGS: 32 08:56:05 -213.989544 0.329117 BFGS: 33 08:56:05 -214.018733 0.312456 BFGS: 34 08:56:05 -214.045445 0.280946 BFGS: 35 08:56:06 -214.072127 0.258129 BFGS: 36 08:56:06 -214.096265 0.223304 BFGS: 37 08:56:07 -214.121773 0.231555 BFGS: 38 08:56:07 -214.143870 0.238250 BFGS: 39 08:56:07 -214.167384 0.243804 BFGS: 40 08:56:08 -214.187520 0.242693 BFGS: 41 08:56:08 -214.252522 0.255031 BFGS: 42 08:56:09 -214.280405 0.254793 BFGS: 43 08:56:10 -214.314188 0.262823 BFGS: 44 08:56:10 -214.359588 0.299315 BFGS: 45 08:56:11 -214.415643 0.317412 BFGS: 46 08:56:11 -214.480866 0.310938 BFGS: 47 08:56:12 -214.545114 0.293660 BFGS: 48 08:56:12 -214.604460 0.302968 BFGS: 49 08:56:12 -214.659668 0.377265 BFGS: 50 08:56:13 -214.715851 0.452042 BFGS: 51 08:56:14 -214.780060 0.537100 BFGS: 52 08:56:14 -214.863414 0.657681 BFGS: 53 08:56:14 -214.938760 0.806900 BFGS: 54 08:56:15 -215.006288 0.756762 BFGS: 55 08:56:15 -215.133287 0.829458 BFGS: 56 08:56:16 -215.267524 0.659231 BFGS: 57 08:56:16 -215.382134 0.502818 BFGS: 58 08:56:16 -215.508469 0.562195 BFGS: 59 08:56:17 -215.626556 0.725203 BFGS: 60 08:56:17 -215.746409 0.840121 BFGS: 61 08:56:18 -215.869509 1.174167 BFGS: 62 08:56:18 -215.986433 1.602320 BFGS: 63 08:56:19 -216.095870 3.411787 BFGS: 64 08:56:19 -216.283574 4.166452 BFGS: 65 08:56:19 -216.529174 5.005300 BFGS: 66 08:56:20 -216.791558 5.641656 BFGS: 67 08:56:20 -217.089801 6.256888 BFGS: 68 08:56:21 -217.407721 6.668343 BFGS: 69 08:56:21 -217.795573 7.250808 BFGS: 70 08:56:22 -218.202656 8.958806 BFGS: 71 08:56:22 -218.559129 9.152522 BFGS: 72 08:56:22 -218.983926 10.282948 BFGS: 73 08:56:23 -219.395785 9.707938 BFGS: 74 08:56:23 -219.847962 9.318093 BFGS: 75 08:56:23 -220.235855 8.727225 BFGS: 76 08:56:23 -220.704708 7.474043 BFGS: 77 08:56:24 -221.049987 6.267241 BFGS: 78 08:56:24 -221.440529 4.642952 BFGS: 79 08:56:24 -221.741126 3.598669 BFGS: 80 08:56:25 -222.036886 2.875336 BFGS: 81 08:56:25 -222.284706 2.349849 BFGS: 82 08:56:25 -222.507631 1.922405 BFGS: 83 08:56:26 -222.713405 1.616962 BFGS: 84 08:56:26 -222.904145 1.362461 BFGS: 85 08:56:27 -223.078802 1.196057 BFGS: 86 08:56:27 -223.238802 1.008661 BFGS: 87 08:56:28 -223.389002 0.887641 BFGS: 88 08:56:28 -223.515413 0.685146 BFGS: 89 08:56:29 -223.623224 0.593915 BFGS: 90 08:56:30 -223.708086 0.468271 BFGS: 91 08:56:30 -223.778557 0.453922 BFGS: 92 08:56:31 -223.834436 0.435061 BFGS: 93 08:56:31 -223.885868 0.495212 BFGS: 94 08:56:31 -223.938708 0.552625 BFGS: 95 08:56:32 -224.000248 0.665436 BFGS: 96 08:56:32 -224.069187 0.745648 BFGS: 97 08:56:32 -224.139010 0.740209 BFGS: 98 08:56:33 -224.203250 0.630084 BFGS: 99 08:56:33 -224.261242 0.474842 BFGS: 100 08:56:34 -224.326985 0.554424 BFGS: 101 08:56:34 -224.392252 0.571397 BFGS: 102 08:56:34 -224.457646 0.548032 BFGS: 103 08:56:34 -224.518166 0.501963 BFGS: 104 08:56:35 -224.576703 0.446632 BFGS: 105 08:56:35 -224.631888 0.437878 BFGS: 106 08:56:36 -224.684611 0.435731 BFGS: 107 08:56:36 -224.737022 0.468198 BFGS: 108 08:56:36 -224.788400 0.495684 BFGS: 109 08:56:37 -224.839040 0.513356 BFGS: 110 08:56:37 -224.893328 0.512187 BFGS: 111 08:56:37 -224.941941 0.515365 BFGS: 112 08:56:38 -224.992962 0.500975 BFGS: 113 08:56:38 -225.042113 0.481524 BFGS: 114 08:56:38 -225.096813 0.433171 BFGS: 115 08:56:39 -225.149400 0.370781 BFGS: 116 08:56:39 -225.203961 0.391201 BFGS: 117 08:56:40 -225.250193 0.413623 BFGS: 118 08:56:40 -225.317717 0.532861 BFGS: 119 08:56:40 -225.358605 0.487562 BFGS: 120 08:56:40 -225.420233 0.478649 BFGS: 121 08:56:41 -225.473636 0.420380 BFGS: 122 08:56:41 -225.532180 0.431461 BFGS: 123 08:56:42 -225.586704 0.422526 BFGS: 124 08:56:42 -225.692916 0.385442 BFGS: 125 08:56:43 -225.741107 0.383680 BFGS: 126 08:56:43 -225.793945 0.345467 BFGS: 127 08:56:43 -225.837127 0.373121 BFGS: 128 08:56:44 -225.883176 0.406034 BFGS: 129 08:56:45 -225.922115 0.408289 BFGS: 130 08:56:45 -225.968149 0.450751 BFGS: 131 08:56:45 -226.007749 0.445072 BFGS: 132 08:56:46 -226.051085 0.502713 BFGS: 133 08:56:46 -226.099455 0.646713 BFGS: 134 08:56:47 -226.439965 2.841915 BFGS: 135 08:56:47 -226.504995 3.124092 BFGS: 136 08:56:48 -226.723306 2.135898 BFGS: 137 08:56:48 -226.846452 0.859216 BFGS: 138 08:56:49 -226.861915 1.805177 BFGS: 139 08:56:49 -226.916362 1.396747 BFGS: 140 08:56:50 -226.972913 0.888052 BFGS: 141 08:56:50 -227.037475 0.577357 BFGS: 142 08:56:51 -227.101994 0.903509 BFGS: 143 08:56:51 -227.153287 0.857720 BFGS: 144 08:56:52 -227.201340 0.425860 BFGS: 145 08:56:52 -227.244993 0.517235 BFGS: 146 08:56:53 -227.300091 0.691818 BFGS: 147 08:56:53 -227.392400 0.921261 BFGS: 148 08:56:54 -227.482435 0.647754 BFGS: 149 08:56:54 -227.556457 0.402344 BFGS: 150 08:56:55 -227.612842 0.400380 BFGS: 151 08:56:55 -227.650554 1.341071 BFGS: 152 08:56:55 -227.734122 0.723139 BFGS: 153 08:56:56 -227.791459 0.600263 BFGS: 154 08:56:56 -227.882982 0.492227 BFGS: 155 08:56:57 -227.913088 0.504238 BFGS: 156 08:56:57 -227.951821 0.278306 BFGS: 157 08:56:58 -227.977323 0.210819 BFGS: 158 08:56:58 -228.003016 0.483558 BFGS: 159 08:56:59 -228.035417 0.539122 BFGS: 160 08:56:59 -228.068349 0.621114 BFGS: 161 08:57:00 -228.107741 0.935008 BFGS: 162 08:57:00 -228.137989 0.813472 BFGS: 163 08:57:00 -228.168111 0.453946 BFGS: 164 08:57:01 -228.189189 0.487830 BFGS: 165 08:57:01 -228.210239 0.131814 BFGS: 166 08:57:02 -228.226046 0.304682 BFGS: 167 08:57:02 -228.243186 0.354950 BFGS: 168 08:57:03 -228.268961 0.313602 BFGS: 169 08:57:03 -228.296778 0.449195 BFGS: 170 08:57:03 -228.319567 0.218322 BFGS: 171 08:57:04 -228.336499 0.161776 BFGS: 172 08:57:04 -228.351559 0.181577 BFGS: 173 08:57:04 -228.368020 0.168780 BFGS: 174 08:57:05 -228.382179 0.232415 BFGS: 175 08:57:05 -228.396364 0.164858 BFGS: 176 08:57:06 -228.407844 0.176610 BFGS: 177 08:57:06 -228.416377 0.145654 BFGS: 178 08:57:06 -228.427086 0.132658 BFGS: 179 08:57:07 -228.439031 0.159685 BFGS: 180 08:57:07 -228.450113 0.151871 BFGS: 181 08:57:08 -228.459813 0.183956 BFGS: 182 08:57:08 -228.466001 0.144006 BFGS: 183 08:57:09 -228.472584 0.136371 BFGS: 184 08:57:09 -228.478197 0.138014 BFGS: 185 08:57:09 -228.482699 0.113622 BFGS: 186 08:57:10 -228.487849 0.124550 BFGS: 187 08:57:10 -228.494245 0.123727 BFGS: 188 08:57:11 -228.500179 0.119755 BFGS: 189 08:57:11 -228.507342 0.153772 BFGS: 190 08:57:11 -228.514578 0.142462 BFGS: 191 08:57:11 -228.524052 0.163645 BFGS: 192 08:57:12 -228.532478 0.207418 BFGS: 193 08:57:12 -228.542645 0.247977 BFGS: 194 08:57:13 -228.553153 0.284110 BFGS: 195 08:57:14 -228.564875 0.317059 BFGS: 196 08:57:14 -228.576741 0.355008 BFGS: 197 08:57:14 -228.589484 0.394606 BFGS: 198 08:57:15 -228.603067 0.434782 BFGS: 199 08:57:15 -228.618946 0.468227 BFGS: 200 08:57:16 -228.634436 0.505335 BFGS: 201 08:57:16 -228.655147 0.509389 BFGS: 202 08:57:17 -228.668809 0.506089 BFGS: 203 08:57:17 -228.682538 0.364341 BFGS: 204 08:57:18 -228.703929 0.246300 BFGS: 205 08:57:18 -228.725145 0.188989 BFGS: 206 08:57:19 -228.752267 0.331284 BFGS: 207 08:57:19 -228.771100 0.309460 BFGS: 208 08:57:20 -228.793638 0.240595 BFGS: 209 08:57:20 -228.812425 0.198187 BFGS: 210 08:57:20 -228.826561 0.221341 BFGS: 211 08:57:21 -228.836024 0.228067 BFGS: 212 08:57:21 -228.846112 0.250711 BFGS: 213 08:57:22 -228.853165 0.304875 BFGS: 214 08:57:22 -228.859605 0.251634 BFGS: 215 08:57:23 -228.865916 0.214966 BFGS: 216 08:57:23 -228.872200 0.174938 BFGS: 217 08:57:23 -228.879203 0.172462 BFGS: 218 08:57:24 -228.886432 0.175355 BFGS: 219 08:57:24 -228.893187 0.173897 BFGS: 220 08:57:24 -228.900115 0.169825 BFGS: 221 08:57:25 -228.907676 0.166521 BFGS: 222 08:57:25 -228.914752 0.163135 BFGS: 223 08:57:26 -228.922552 0.167985 BFGS: 224 08:57:26 -228.929123 0.173374 BFGS: 225 08:57:27 -228.935114 0.178674 BFGS: 226 08:57:27 -228.941082 0.184501 BFGS: 227 08:57:27 -228.946576 0.193485 BFGS: 228 08:57:27 -228.951539 0.200593 BFGS: 229 08:57:28 -228.957681 0.210685 BFGS: 230 08:57:28 -228.961739 0.219475 BFGS: 231 08:57:29 -228.965452 0.230781 BFGS: 232 08:57:29 -228.969711 0.239031 BFGS: 233 08:57:29 -228.973919 0.243587 BFGS: 234 08:57:30 -228.976798 0.252497 BFGS: 235 08:57:30 -228.981423 0.257960 BFGS: 236 08:57:30 -228.984304 0.264015 BFGS: 237 08:57:31 -228.986615 0.267831 BFGS: 238 08:57:31 -228.989525 0.272286 BFGS: 239 08:57:31 -228.993122 0.273431 BFGS: 240 08:57:31 -228.997245 0.273740 BFGS: 241 08:57:32 -229.000111 0.275201 BFGS: 242 08:57:32 -229.003056 0.272142 BFGS: 243 08:57:32 -229.006646 0.271117 BFGS: 244 08:57:33 -229.012143 0.266784 BFGS: 245 08:57:34 -229.017488 0.265140 BFGS: 246 08:57:34 -229.023554 0.259170 BFGS: 247 08:57:34 -229.030053 0.256967 BFGS: 248 08:57:35 -229.039090 0.247295 BFGS: 249 08:57:35 -229.049136 0.248980 BFGS: 250 08:57:35 -229.059691 0.236424 BFGS: 251 08:57:36 -229.070702 0.236661 BFGS: 252 08:57:36 -229.082544 0.244114 BFGS: 253 08:57:37 -229.093636 0.230277 BFGS: 254 08:57:37 -229.105853 0.242201 BFGS: 255 08:57:38 -229.117684 0.228929 BFGS: 256 08:57:38 -229.130105 0.228027 BFGS: 257 08:57:39 -229.140201 0.232157 BFGS: 258 08:57:39 -229.151926 0.220357 BFGS: 259 08:57:39 -229.160341 0.220548 BFGS: 260 08:57:40 -229.169689 0.218342 BFGS: 261 08:57:40 -229.178416 0.220092 BFGS: 262 08:57:40 -229.186758 0.223238 BFGS: 263 08:57:41 -229.194509 0.222564 BFGS: 264 08:57:41 -229.200826 0.226234 BFGS: 265 08:57:42 -229.207428 0.222356 BFGS: 266 08:57:42 -229.211324 0.230890 BFGS: 267 08:57:42 -229.217011 0.218955 BFGS: 268 08:57:43 -229.221263 0.225521 BFGS: 269 08:57:43 -229.225658 0.217350 BFGS: 270 08:57:43 -229.228323 0.221138 BFGS: 271 08:57:43 -229.232857 0.213149 BFGS: 272 08:57:44 -229.235572 0.216066 BFGS: 273 08:57:44 -229.239574 0.213576 BFGS: 274 08:57:45 -229.282069 0.223496 BFGS: 275 08:57:45 -229.300020 0.262139 BFGS: 276 08:57:46 -229.323421 0.554855 BFGS: 277 08:57:46 -229.326951 2.666173 BFGS: 278 08:57:46 -229.440542 4.237307 BFGS: 279 08:57:47 -229.212139 10.101598 BFGS: 280 08:57:47 -229.583073 8.189669 BFGS: 281 08:57:47 -229.391077 5.757620 BFGS: 282 08:57:48 -229.654438 5.534788 BFGS: 283 08:57:48 -229.884625 2.822440 BFGS: 284 08:57:48 -229.916400 4.397719 BFGS: 285 08:57:49 -229.977431 2.690957 BFGS: 286 08:57:49 -230.065663 2.637375 BFGS: 287 08:57:49 -230.185800 3.489132 BFGS: 288 08:57:50 -230.381951 4.203906 BFGS: 289 08:57:50 -230.570921 4.165621 BFGS: 290 08:57:51 -230.759777 3.753492 BFGS: 291 08:57:51 -230.919322 3.284129 BFGS: 292 08:57:51 -231.075006 3.434945 BFGS: 293 08:57:52 -231.217685 3.640945 BFGS: 294 08:57:52 -231.349452 3.787086 BFGS: 295 08:57:52 -231.475764 3.892030 BFGS: 296 08:57:53 -231.610163 3.979015 BFGS: 297 08:57:53 -231.741525 4.036798 BFGS: 298 08:57:54 -232.292689 5.428292 BFGS: 299 08:57:54 -232.584445 6.784025 BFGS: 300 08:57:54 -232.745152 7.138182 BFGS: 301 08:57:55 -232.934350 7.476016 BFGS: 302 08:57:55 -233.133811 7.646263 BFGS: 303 08:57:55 -233.340044 7.671981 BFGS: 304 08:57:56 -233.545219 7.540925 BFGS: 305 08:57:56 -233.744454 7.311704 BFGS: 306 08:57:56 -233.945938 7.058261 BFGS: 307 08:57:57 -234.129210 6.749346 BFGS: 308 08:57:57 -234.333016 6.452238 BFGS: 309 08:57:57 -234.544542 6.022721 BFGS: 310 08:57:58 -234.746228 5.683356 BFGS: 311 08:57:58 -234.949488 5.241941 BFGS: 312 08:57:59 -235.168696 4.838710 BFGS: 313 08:57:59 -235.389242 4.376626 BFGS: 314 08:57:59 -235.610702 3.957323 BFGS: 315 08:58:00 -235.847885 3.515513 BFGS: 316 08:58:00 -236.113339 3.036644 BFGS: 317 08:58:00 -236.369703 2.636676 BFGS: 318 08:58:01 -236.586727 2.462219 BFGS: 319 08:58:01 -236.961801 2.374871 BFGS: 320 08:58:01 -237.366751 3.343022 BFGS: 321 08:58:01 -238.003706 2.666442 BFGS: 322 08:58:02 -238.207051 2.001106 BFGS: 323 08:58:02 -238.356061 1.918828 BFGS: 324 08:58:02 -238.484323 1.824326 BFGS: 325 08:58:03 -238.602488 1.680962 BFGS: 326 08:58:03 -238.702670 1.548224 BFGS: 327 08:58:03 -238.795378 1.449311 BFGS: 328 08:58:04 -238.883400 1.387364 BFGS: 329 08:58:04 -239.007384 1.354690 BFGS: 330 08:58:04 -239.083084 1.330728 BFGS: 331 08:58:05 -239.156633 1.293006 BFGS: 332 08:58:05 -239.225661 1.254371 BFGS: 333 08:58:06 -239.290035 1.216597 BFGS: 334 08:58:06 -239.350681 1.182911 BFGS: 335 08:58:06 -239.409383 1.153462 BFGS: 336 08:58:07 -239.466411 1.117477 BFGS: 337 08:58:07 -239.522735 1.067303 BFGS: 338 08:58:08 -239.577030 0.979859 BFGS: 339 08:58:08 -239.633202 0.834748 BFGS: 340 08:58:09 -239.689528 0.698062 BFGS: 341 08:58:09 -239.745450 0.633079 BFGS: 342 08:58:10 -239.801775 0.565381 BFGS: 343 08:58:10 -239.857010 0.654578 BFGS: 344 08:58:11 -239.911402 0.799365 BFGS: 345 08:58:11 -239.966590 0.995625 BFGS: 346 08:58:11 -240.024411 1.013007 BFGS: 347 08:58:11 -240.070147 1.220814 BFGS: 348 08:58:12 -240.121282 0.608118 BFGS: 349 08:58:12 -240.161588 1.560905 BFGS: 350 08:58:13 -240.224520 0.657189 BFGS: 351 08:58:13 -240.296206 0.622185 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0.031801 BFGS: 1002 09:02:21 -241.705587 0.033828 BFGS: 1003 09:02:22 -241.705681 0.032511 BFGS: 1004 09:02:22 -241.705339 0.030786 BFGS: 1005 09:02:22 -241.705417 0.031800 BFGS: 1006 09:02:23 -241.705588 0.033823 BFGS: 1007 09:02:23 -241.705683 0.032509 BFGS: 1008 09:02:23 -241.705318 0.030754 BFGS: 1009 09:02:24 -241.705419 0.031811 BFGS: 1010 09:02:24 -241.705588 0.033786 BFGS: 1011 09:02:24 -241.705684 0.032525 BFGS: 1012 09:02:25 -241.705342 0.030777 BFGS: 1013 09:02:25 -241.705421 0.031791 BFGS: 1014 09:02:25 -241.705592 0.033820 BFGS: 1015 09:02:26 -241.705686 0.032508 BFGS: 1016 09:02:26 -241.705345 0.030770 BFGS: 1017 09:02:27 -241.705423 0.031789 BFGS: 1018 09:02:27 -241.705593 0.033821 BFGS: 1019 09:02:28 -241.705687 0.032503 BFGS: 1020 09:02:28 -241.705347 0.030770 BFGS: 1021 09:02:28 -241.705425 0.031789 BFGS: 1022 09:02:29 -241.705594 0.033816 BFGS: 1023 09:02:29 -241.705689 0.032500 BFGS: 1024 09:02:30 -241.705349 0.030771 BFGS: 1025 09:02:30 -241.705427 0.031787 BFGS: 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-241.705606 0.033793 BFGS: 1051 09:02:38 -241.705701 0.032481 BFGS: 1052 09:02:39 -241.705364 0.030749 BFGS: 1053 09:02:39 -241.705442 0.031768 BFGS: 1054 09:02:39 -241.705607 0.033787 BFGS: 1055 09:02:40 -241.705703 0.032477 BFGS: 1056 09:02:40 -241.705366 0.030748 BFGS: 1057 09:02:41 -241.705445 0.031765 BFGS: 1058 09:02:41 -241.705426 0.031629 BFGS: 1059 09:02:41 -241.705439 0.031754 BFGS: 1060 09:02:42 -241.705606 0.033664 BFGS: 1061 09:02:42 -241.705707 0.032366 BFGS: 1062 09:02:43 -241.705374 0.030891 BFGS: 1063 09:02:43 -241.705447 0.031777 BFGS: 1064 09:02:44 -241.705433 0.031663 BFGS: 1065 09:02:44 -241.705445 0.031784 BFGS: 1066 09:02:44 -241.705605 0.033642 BFGS: 1067 09:02:45 -241.705709 0.032386 BFGS: 1068 09:02:45 -241.705360 0.030927 BFGS: 1069 09:02:46 -241.705449 0.031844 BFGS: 1070 09:02:46 -241.705441 0.031718 BFGS: 1071 09:02:46 -241.705454 0.031831 BFGS: 1072 09:02:47 -241.705607 0.033679 BFGS: 1073 09:02:47 -241.705712 0.032443 BFGS: 1074 09:02:48 -241.705392 0.031007 BFGS: 1075 09:02:48 -241.705741 0.031891 BFGS: 1076 09:02:48 -241.705453 0.031641 BFGS: 1077 09:02:49 -241.705457 0.031780 BFGS: 1078 09:02:49 -241.705460 0.031903 BFGS: 1079 09:02:49 -241.705810 0.030496 BFGS: 1080 09:02:50 -241.705441 0.031205 BFGS: 1081 09:02:50 -241.705678 0.032929 BFGS: 1082 09:02:51 -241.705470 0.031807 BFGS: 1083 09:02:51 -241.705798 0.029882 BFGS: 1084 09:02:51 -241.705450 0.030995 BFGS: 1085 09:02:52 -241.705681 0.033427 BFGS: 1086 09:02:52 -241.705483 0.031779 BFGS: 1087 09:02:52 -241.705813 0.029789 BFGS: 1088 09:02:53 -241.705465 0.030942 BFGS: 1089 09:02:53 -241.705690 0.033502 BFGS: 1090 09:02:54 -241.705498 0.031765 BFGS: 1091 09:02:54 -241.705856 0.029800 BFGS: 1092 09:02:54 -241.705486 0.030898 BFGS: 1093 09:02:55 -241.705707 0.033452 BFGS: 1094 09:02:55 -241.705516 0.031724 BFGS: 1095 09:02:55 -241.705882 0.029773 BFGS: 1096 09:02:56 -241.705512 0.030850 BFGS: 1097 09:02:56 -241.705726 0.033377 BFGS: 1098 09:02:56 -241.705541 0.031683 BFGS: 1099 09:02:57 -241.705893 0.029706 BFGS: 1100 09:02:57 -241.705546 0.030782 BFGS: 1101 09:02:57 -241.705728 0.033266 BFGS: 1102 09:02:58 -241.705862 0.031660 BFGS: 1103 09:02:58 -241.705974 0.029542 BFGS: 1104 09:02:59 -241.705600 0.030627 BFGS: 1105 09:02:59 -241.705797 0.033359 BFGS: 1106 09:03:00 -241.705919 0.031682 BFGS: 1107 09:03:00 -241.706063 0.029398 BFGS: 1108 09:03:00 -241.705701 0.030397 BFGS: 1109 09:03:01 -241.705898 0.033520 BFGS: 1110 09:03:01 -241.706067 0.031737 BFGS: 1111 09:03:01 -241.706338 0.028724 BFGS: 1112 09:03:02 -241.706055 0.029141 BFGS: 1113 09:03:02 -241.707062 0.029925 BFGS: 1114 09:03:03 -241.707826 0.026123 BFGS: 1115 09:03:03 -241.709476 0.021009 BFGS: 1116 09:03:03 -241.710468 0.018364 BFGS: 1117 09:03:04 -241.710528 0.015623 BFGS: 1118 09:03:04 -241.710143 0.013990 BFGS: 1119 09:03:04 -241.710170 0.014155 BFGS: 1120 09:03:05 -241.710484 0.014304 BFGS: 1121 09:03:05 -241.710525 0.013868 BFGS: 1122 09:03:06 -241.710161 0.013576 BFGS: 1123 09:03:06 -241.710185 0.013740 BFGS: 1124 09:03:06 -241.710190 0.013620 BFGS: 1125 09:03:07 -241.710194 0.014523 BFGS: 1126 09:03:07 -241.709693 0.032998 BFGS: 1127 09:03:08 -241.710344 0.017032 BFGS: 1128 09:03:08 -241.710368 0.011274 BFGS: 1129 09:03:08 -241.710666 0.012566 BFGS: 1130 09:03:09 -241.710319 0.012171 BFGS: 1131 09:03:09 -241.710325 0.010738 BFGS: 1132 09:03:09 -241.710030 0.010593 BFGS: 1133 09:03:10 -241.709715 0.011068 BFGS: 1134 09:03:10 -241.709403 0.011338 BFGS: 1135 09:03:10 -241.709945 0.012222 BFGS: 1136 09:03:11 -241.709417 0.011508 BFGS: 1137 09:03:11 -241.709417 0.011606 BFGS: 1138 09:03:12 -241.709419 0.011593 BFGS: 1139 09:03:12 -241.709409 0.011273 BFGS: 1140 09:03:12 -241.709416 0.011343 BFGS: 1141 09:03:12 -241.709420 0.011501 BFGS: 1142 09:03:13 -241.709419 0.011594 BFGS: 1143 09:03:13 -241.709422 0.011527 BFGS: 1144 09:03:14 -241.709415 0.011193 BFGS: 1145 09:03:14 -241.709421 0.011284 BFGS: 1146 09:03:14 -241.709423 0.011418 BFGS: 1147 09:03:15 -241.709425 0.011448 BFGS: 1148 09:03:15 -241.709415 0.011656 BFGS: 1149 09:03:16 -241.709426 0.011531 BFGS: 1150 09:03:16 -241.709724 0.010972 BFGS: 1151 09:03:16 -241.709429 0.011221 BFGS: 1152 09:03:17 -241.709321 0.011711 BFGS: 1153 09:03:17 -241.709444 0.011451 BFGS: 1154 09:03:17 -241.709739 0.011028 BFGS: 1155 09:03:18 -241.709766 0.011136 BFGS: 1156 09:03:18 -241.709348 0.011759 BFGS: 1157 09:03:19 -241.709476 0.011487 BFGS: 1158 09:03:19 -241.709783 0.010923 BFGS: 1159 09:03:20 -241.709513 0.011025 BFGS: 1160 09:03:20 -241.709804 0.011942 BFGS: 1161 09:03:21 -241.709925 0.011607 BFGS: 1162 09:03:21 -241.710525 0.011198 BFGS: 1163 09:03:21 -241.710962 0.017591 BFGS: 1164 09:03:22 -241.711936 0.029390 BFGS: 1165 09:03:22 -241.712972 0.033708 BFGS: 1166 09:03:23 -241.714095 0.036699 BFGS: 1167 09:03:23 -241.714202 0.036804 BFGS: 1168 09:03:23 -241.715070 0.035673 BFGS: 1169 09:03:24 -241.715889 0.032818 BFGS: 1170 09:03:24 -241.716972 0.035558 BFGS: 1171 09:03:25 -241.716787 0.038224 BFGS: 1172 09:03:25 -241.717097 0.041361 BFGS: 1173 09:03:25 -241.717581 0.045984 BFGS: 1174 09:03:25 -241.718286 0.048623 BFGS: 1175 09:03:26 -241.719325 0.050511 BFGS: 1176 09:03:26 -241.720398 0.052060 BFGS: 1177 09:03:27 -241.719717 0.053289 BFGS: 1178 09:03:27 -241.719266 0.050829 BFGS: 1179 09:03:27 -241.719466 0.049025 BFGS: 1180 09:03:28 -241.719888 0.048757 BFGS: 1181 09:03:28 -241.720312 0.043301 BFGS: 1182 09:03:28 -241.720375 0.037635 BFGS: 1183 09:03:28 -241.720797 0.028393 BFGS: 1184 09:03:29 -241.720525 0.028353 BFGS: 1185 09:03:29 -241.720894 0.023669 BFGS: 1186 09:03:29 -241.721179 0.026933 BFGS: 1187 09:03:30 -241.721160 0.027655 BFGS: 1188 09:03:30 -241.720822 0.020578 BFGS: 1189 09:03:30 -241.721003 0.019227 BFGS: 1190 09:03:31 -241.720607 0.018011 BFGS: 1191 09:03:31 -241.720914 0.031282 BFGS: 1192 09:03:31 -241.721035 0.025030 BFGS: 1193 09:03:31 -241.721287 0.023823 BFGS: 1194 09:03:32 -241.721460 0.020927 BFGS: 1195 09:03:32 -241.721643 0.025739 BFGS: 1196 09:03:32 -241.720485 0.026448 BFGS: 1197 09:03:33 -241.721353 0.027918 BFGS: 1198 09:03:33 -241.721501 0.029692 BFGS: 1199 09:03:33 -241.722159 0.030879 BFGS: 1200 09:03:34 -241.722343 0.032715 BFGS: 1201 09:03:34 -241.722394 0.035709 BFGS: 1202 09:03:34 -241.722379 0.043250 BFGS: 1203 09:03:35 -241.723640 0.055525 BFGS: 1204 09:03:35 -241.724005 0.068959 BFGS: 1205 09:03:35 -241.724359 0.096992 BFGS: 1206 09:03:36 -241.723615 0.111897 BFGS: 1207 09:03:36 -241.724830 0.139101 BFGS: 1208 09:03:36 -241.725594 0.129563 BFGS: 1209 09:03:37 -241.725713 0.237773 BFGS: 1210 09:03:37 -241.726308 0.298086 BFGS: 1211 09:03:37 -241.727286 0.323887 BFGS: 1212 09:03:38 -241.728551 0.366548 BFGS: 1213 09:03:38 -241.730107 0.402650 BFGS: 1214 09:03:39 -241.731369 0.436589 BFGS: 1215 09:03:39 -241.733020 0.470379 BFGS: 1216 09:03:39 -241.734535 0.503228 BFGS: 1217 09:03:40 -241.735243 0.528356 BFGS: 1218 09:03:40 -241.736375 0.559553 BFGS: 1219 09:03:40 -241.738968 0.591385 BFGS: 1220 09:03:41 -241.741197 0.610270 BFGS: 1221 09:03:41 -241.743731 0.645177 BFGS: 1222 09:03:41 -241.746399 0.656263 BFGS: 1223 09:03:41 -241.749008 0.678646 BFGS: 1224 09:03:42 -241.752252 0.700267 BFGS: 1225 09:03:42 -241.755793 0.702027 BFGS: 1226 09:03:43 -241.759599 0.739546 BFGS: 1227 09:03:43 -241.764809 0.750925 BFGS: 1228 09:03:43 -241.769180 0.789099 BFGS: 1229 09:03:43 -241.773899 0.804237 BFGS: 1230 09:03:44 -241.778526 0.840428 BFGS: 1231 09:03:44 -241.785134 0.849161 BFGS: 1232 09:03:45 -241.790660 0.886679 BFGS: 1233 09:03:45 -241.796363 0.890423 BFGS: 1234 09:03:45 -241.802584 0.926352 BFGS: 1235 09:03:46 -241.808884 0.937032 BFGS: 1236 09:03:46 -241.817035 0.940253 BFGS: 1237 09:03:46 -241.823830 0.948039 BFGS: 1238 09:03:47 -241.832616 0.976017 BFGS: 1239 09:03:47 -241.840669 0.962550 BFGS: 1240 09:03:47 -241.848745 1.003389 BFGS: 1241 09:03:48 -241.857721 0.975892 BFGS: 1242 09:03:48 -241.866109 1.007369 BFGS: 1243 09:03:48 -241.875521 0.985202 BFGS: 1244 09:03:49 -241.886450 0.989176 BFGS: 1245 09:03:49 -241.898183 0.979754 BFGS: 1246 09:03:49 -241.910665 0.958010 BFGS: 1247 09:03:50 -241.923528 0.969802 BFGS: 1248 09:03:50 -241.938425 0.899048 BFGS: 1249 09:03:51 -241.951739 0.930390 BFGS: 1250 09:03:51 -241.964371 0.881419 BFGS: 1251 09:03:51 -241.978997 0.874566 BFGS: 1252 09:03:51 -241.991047 0.855102 BFGS: 1253 09:03:52 -242.006131 0.827023 BFGS: 1254 09:03:52 -242.019215 0.799578 BFGS: 1255 09:03:52 -242.033328 0.800465 BFGS: 1256 09:03:53 -242.047899 0.741514 BFGS: 1257 09:03:53 -242.060701 0.768502 BFGS: 1258 09:03:54 -242.075448 0.717738 BFGS: 1259 09:03:54 -242.089470 0.727124 BFGS: 1260 09:03:54 -242.104492 0.680415 BFGS: 1261 09:03:54 -242.117896 0.668971 BFGS: 1262 09:03:55 -242.133425 0.682283 BFGS: 1263 09:03:55 -242.148747 0.618207 BFGS: 1264 09:03:56 -242.164854 0.660522 BFGS: 1265 09:03:56 -242.180207 0.625224 BFGS: 1266 09:03:56 -242.196241 0.651879 BFGS: 1267 09:03:56 -242.213018 0.647609 BFGS: 1268 09:03:57 -242.229074 0.723293 BFGS: 1269 09:03:57 -242.244952 0.712006 BFGS: 1270 09:03:58 -242.259948 0.783596 BFGS: 1271 09:03:58 -242.274369 0.759144 BFGS: 1272 09:03:58 -242.292263 0.826609 BFGS: 1273 09:03:58 -242.305797 0.870142 BFGS: 1274 09:03:59 -242.320081 0.832839 BFGS: 1275 09:03:59 -242.334843 0.879616 BFGS: 1276 09:03:59 -242.348141 0.862336 BFGS: 1277 09:04:00 -242.362837 0.874076 BFGS: 1278 09:04:00 -242.376055 0.870936 BFGS: 1279 09:04:00 -242.390645 0.867972 BFGS: 1280 09:04:01 -242.402858 0.855859 BFGS: 1281 09:04:01 -242.417099 0.875288 BFGS: 1282 09:04:02 -242.429570 0.851703 BFGS: 1283 09:04:02 -242.442438 0.813016 BFGS: 1284 09:04:02 -242.454960 0.884041 BFGS: 1285 09:04:02 -242.466867 0.747665 BFGS: 1286 09:04:02 -242.477260 0.840799 BFGS: 1287 09:04:02 -242.488043 0.804357 BFGS: 1288 09:04:02 -242.499722 0.720526 BFGS: 1289 09:04:02 -242.509062 0.747969 BFGS: 1290 09:04:03 -242.516816 0.681748 BFGS: 1291 09:04:03 -242.525900 0.737126 BFGS: 1292 09:04:03 -242.534318 0.541050 BFGS: 1293 09:04:03 -242.540364 0.696506 BFGS: 1294 09:04:03 -242.546762 0.454995 BFGS: 1295 09:04:04 -242.552667 0.471571 BFGS: 1296 09:04:04 -242.557517 0.460156 BFGS: 1297 09:04:04 -242.564568 0.384421 BFGS: 1298 09:04:05 -242.571071 0.288777 BFGS: 1299 09:04:05 -242.578246 0.388862 BFGS: 1300 09:04:05 -242.583639 0.259515 BFGS: 1301 09:04:05 -242.586531 0.347769 BFGS: 1302 09:04:06 -242.588221 0.213012 BFGS: 1303 09:04:06 -242.590552 0.180752 BFGS: 1304 09:04:06 -242.591266 0.153289 BFGS: 1305 09:04:07 -242.592966 0.113920 BFGS: 1306 09:04:07 -242.594005 0.131629 BFGS: 1307 09:04:08 -242.595125 0.076630 BFGS: 1308 09:04:08 -242.596225 0.069003 BFGS: 1309 09:04:08 -242.596759 0.131612 BFGS: 1310 09:04:09 -242.597876 0.118007 BFGS: 1311 09:04:09 -242.598159 0.073061 BFGS: 1312 09:04:09 -242.598361 0.065784 BFGS: 1313 09:04:09 -242.598464 0.030573 BFGS: 1314 09:04:10 -242.598567 0.018109 BFGS: 1315 09:04:10 -242.598699 0.011190 BFGS: 1316 09:04:10 -242.598775 0.016526 BFGS: 1317 09:04:11 -242.598859 0.027871 BFGS: 1318 09:04:11 -242.598907 0.026979 BFGS: 1319 09:04:12 -242.598960 0.023240 BFGS: 1320 09:04:12 -242.598968 0.011466 BFGS: 1321 09:04:12 -242.598976 0.006672 BFGS: 1322 09:04:13 -242.598980 0.004996 BFGS: 1323 09:04:13 -242.598989 0.005047 BFGS: 1324 09:04:13 -242.598999 0.004827 BFGS: 1325 09:04:14 -242.599008 0.004618 BFGS: 1326 09:04:14 -242.599015 0.005763 BFGS: 1327 09:04:14 -242.599022 0.005272 BFGS: 1328 09:04:15 -242.599029 0.003997 BFGS: 1329 09:04:15 -242.599034 0.001979 BFGS: 1330 09:04:15 -242.599038 0.002266 BFGS: 1331 09:04:16 -242.599040 0.002277 BFGS: 1332 09:04:16 -242.599043 0.002153 BFGS: 1333 09:04:16 -242.599045 0.001796 BFGS: 1334 09:04:17 -242.599046 0.001853 BFGS: 1335 09:04:17 -242.599045 0.001409 BFGS: 1336 09:04:17 -242.599044 0.000782 BFGS: 1337 09:04:18 -242.599043 0.000609 BFGS: 1338 09:04:18 -242.599044 0.000653 BFGS: 1339 09:04:18 -242.599045 0.000840 BFGS: 1340 09:04:19 -242.599046 0.000705 BFGS: 1341 09:04:19 -242.599047 0.000400 BFGS: 1342 09:04:19 -242.599047 0.000226 BFGS: 1343 09:04:20 -242.599047 0.000172 BFGS: 1344 09:04:20 -242.599047 0.000118 BFGS: 1345 09:04:20 -242.599047 0.000066 BFGS: 1346 09:04:21 -242.599046 0.000059 BFGS: 1347 09:04:21 -242.599046 0.000066 BFGS: 1348 09:04:21 -242.599046 0.000041 BFGS: 1349 09:04:22 -242.599046 0.000015 BFGS: 1350 09:04:22 -242.599046 0.000009 BFGS: 1351 09:04:22 -242.599046 0.000006 BFGS: 1352 09:04:23 -242.599046 0.000004 BFGS: 1353 09:04:23 -242.599046 0.000002 BFGS: 1354 09:04:23 -242.599046 0.000002 BFGS: 1355 09:04:24 -242.599046 0.000002 BFGS: 1356 09:04:24 -242.599046 0.000001 BFGS: 1357 09:04:24 -242.599046 0.000001 BFGS: 1358 09:04:25 -242.599046 0.000000 BFGS: 1359 09:04:25 -242.599046 0.000000 BFGS: 1360 09:04:25 -242.599046 0.000000 BFGS: 1361 09:04:26 -242.599046 0.000000 BFGS: 1362 09:04:26 -242.599046 0.000000 BFGS: 1363 09:04:26 -242.599046 0.000000 BFGS: 1364 09:04:27 -242.599046 0.000000 BFGS: 1365 09:04:27 -242.599046 0.000000 BFGS: 1366 09:04:27 -242.599046 0.000000 BFGS: 1367 09:04:28 -242.599046 0.000000 BFGS: 1368 09:04:28 -242.599046 0.000000 BFGS: 1369 09:04:28 -242.599046 0.000000 BFGS: 1370 09:04:29 -242.599046 0.000000 BFGS: 1371 09:04:29 -242.599046 0.000000 BFGS: 1372 09:04:29 -242.599046 0.000000 BFGS: 1373 09:04:30 -242.599046 0.000000 BFGS: 1374 09:04:30 -242.599046 0.000000 BFGS: 1375 09:04:30 -242.599046 0.000000 BFGS: 1376 09:04:31 -242.599046 0.000000 BFGS: 1377 09:04:31 -242.599046 0.000000 BFGS: 1378 09:04:31 -242.599046 0.000000 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