element(s): ['H', 'O', 'P'] AFLOW prototype label: A3B4C_mP32_14_3e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.8269', '0.37581957', '0.93716331', '152.7221', '0.48773357', '0.12943675', '0.30807686', '0.27492433', '0.42737562', '0.21588563', '0.12717954', '0.48957951', '0.80085366', '0.28168549', '0.67776853', '0.022341406', '0.33073697', '0.099208591', '0.19704195', '0.27714843', '0.63041227', '0.23165785', '0.95103879', '0.85850568', '0.82805871', '0.21231016', '0.81083452', '0.06613482'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O', 'O', 'O', 'P'] representative atom coordinates = [[0.51226643 0.12943675 0.17965671] [0.72507567 0.42737562 0.0590387 ] [0.87282046 0.48957951 0.32632588] [0.71831451 0.67776853 0.25934408] [0.66926303 0.09920859 0.13369502] [0.72285157 0.63041227 0.04549058] [0.04896121 0.85850568 0.12298008] [0.78768984 0.81083452 0.14617534]] spacegroup = 14 cell = [[5.9113, 0, 0], [0, 4.8206, 0], [1.2616589999951, 0, 11.954507659361]] ========================================= Step Time Energy fmax BFGS: 0 17:23:50 -95.395599 103.7397 BFGS: 1 17:23:51 -130.751360 46.8782 BFGS: 2 17:23:52 -141.227225 82.1475 BFGS: 3 17:23:52 -150.065154 45.1354 BFGS: 4 17:23:52 -161.011750 28.5365 BFGS: 5 17:23:53 -170.134915 16.3514 BFGS: 6 17:23:53 -170.199554 40.7680 BFGS: 7 17:23:53 -175.832013 28.3069 BFGS: 8 17:23:54 -181.098866 21.4814 BFGS: 9 17:23:54 -185.500766 12.4900 BFGS: 10 17:23:54 -188.812226 8.7475 BFGS: 11 17:23:54 -191.952882 7.5723 BFGS: 12 17:23:55 -195.410405 16.3788 BFGS: 13 17:23:55 -199.471557 23.4004 BFGS: 14 17:23:56 -202.738464 24.7230 BFGS: 15 17:23:56 -204.453196 33.3808 BFGS: 16 17:23:56 -206.469839 29.1837 BFGS: 17 17:23:56 -208.538665 24.1958 BFGS: 18 17:23:57 -210.528237 18.3175 BFGS: 19 17:23:57 -212.281913 14.4141 BFGS: 20 17:23:58 -214.160177 12.8852 BFGS: 21 17:23:59 -215.850643 13.1254 BFGS: 22 17:23:59 -217.558872 13.0374 BFGS: 23 17:24:00 -219.228427 13.6171 BFGS: 24 17:24:01 -220.849438 14.0774 BFGS: 25 17:24:01 -222.420606 15.8487 BFGS: 26 17:24:02 -223.955471 17.4556 BFGS: 27 17:24:03 -225.473205 18.6647 BFGS: 28 17:24:04 -226.987660 19.4414 BFGS: 29 17:24:04 -228.501359 19.7162 BFGS: 30 17:24:05 -229.988957 20.4635 BFGS: 31 17:24:06 -231.407719 21.1999 BFGS: 32 17:24:07 -232.748083 21.4984 BFGS: 33 17:24:08 -233.994668 21.6625 BFGS: 34 17:24:09 -235.195965 21.3067 BFGS: 35 17:24:10 -236.403632 20.8990 BFGS: 36 17:24:11 -237.655227 20.2464 BFGS: 37 17:24:12 -238.931409 19.6771 BFGS: 38 17:24:12 -240.236034 19.1358 BFGS: 39 17:24:13 -241.573177 18.8438 BFGS: 40 17:24:15 -242.923211 18.3976 BFGS: 41 17:24:16 -244.225975 17.5436 BFGS: 42 17:24:16 -247.142449 18.9019 BFGS: 43 17:24:17 -249.758469 18.9698 BFGS: 44 17:24:18 -252.323586 18.4775 BFGS: 45 17:24:19 -254.764572 17.9376 BFGS: 46 17:24:20 -256.826203 18.0301 BFGS: 47 17:24:21 -258.359823 20.4734 BFGS: 48 17:24:23 -259.626123 21.4995 BFGS: 49 17:24:24 -260.788910 21.7473 BFGS: 50 17:24:25 -261.890519 21.6379 BFGS: 51 17:24:26 -262.947015 21.3827 BFGS: 52 17:24:27 -263.968803 21.0828 BFGS: 53 17:24:28 -264.967697 20.7824 BFGS: 54 17:24:28 -265.953708 20.5017 BFGS: 55 17:24:29 -266.935491 20.2447 BFGS: 56 17:24:30 -267.915637 20.0148 BFGS: 57 17:24:31 -268.892567 19.8020 BFGS: 58 17:24:32 -269.862703 19.5926 BFGS: 59 17:24:33 -270.821574 19.3539 BFGS: 60 17:24:33 -271.766023 19.0764 BFGS: 61 17:24:34 -272.693085 18.7283 BFGS: 62 17:24:35 -273.600347 18.3511 BFGS: 63 17:24:35 -274.485696 17.8981 BFGS: 64 17:24:36 -275.348249 17.4600 BFGS: 65 17:24:37 -276.186807 16.9078 BFGS: 66 17:24:38 -277.003924 16.5169 BFGS: 67 17:24:39 -277.799306 15.9279 BFGS: 68 17:24:40 -278.576224 15.5155 BFGS: 69 17:24:40 -279.335570 15.0085 BFGS: 70 17:24:41 -280.080475 14.5754 BFGS: 71 17:24:42 -280.812732 14.1271 BFGS: 72 17:24:43 -281.535028 13.7103 BFGS: 73 17:24:44 -282.249026 13.2977 BFGS: 74 17:24:44 -282.956834 12.9031 BFGS: 75 17:24:45 -283.659873 12.5140 BFGS: 76 17:24:46 -284.359672 12.1392 BFGS: 77 17:24:47 -285.057148 11.7781 BFGS: 78 17:24:47 -285.753606 11.4222 BFGS: 79 17:24:48 -286.449150 11.0719 BFGS: 80 17:24:48 -287.143886 10.7276 BFGS: 81 17:24:50 -287.837463 10.3878 BFGS: 82 17:24:50 -288.529610 10.0563 BFGS: 83 17:24:51 -289.219868 9.7251 BFGS: 84 17:24:52 -289.912776 9.4116 BFGS: 85 17:24:53 -290.618343 9.1269 BFGS: 86 17:24:53 -291.355824 8.8872 BFGS: 87 17:24:54 -292.108857 8.6199 BFGS: 88 17:24:56 -292.932664 8.7009 BFGS: 89 17:24:57 -293.753501 8.7703 BFGS: 90 17:24:57 -294.620014 8.8895 BFGS: 91 17:24:58 -295.557956 9.2257 BFGS: 92 17:24:59 -296.529703 9.5564 BFGS: 93 17:24:59 -297.534267 9.9206 BFGS: 94 17:25:00 -298.573538 10.3142 BFGS: 95 17:25:01 -299.639676 10.7330 BFGS: 96 17:25:03 -300.736075 11.1743 BFGS: 97 17:25:03 -301.866900 11.6347 BFGS: 98 17:25:04 -303.041780 12.1072 BFGS: 99 17:25:05 -304.274995 12.5863 BFGS: 100 17:25:05 -305.581571 13.0721 BFGS: 101 17:25:06 -306.974332 13.5271 BFGS: 102 17:25:07 -308.431135 13.8999 BFGS: 103 17:25:08 -309.897665 14.1094 BFGS: 104 17:25:08 -311.329284 14.1014 BFGS: 105 17:25:09 -312.710913 13.8874 BFGS: 106 17:25:10 -314.076540 13.4412 BFGS: 107 17:25:11 -315.445244 12.8386 BFGS: 108 17:25:12 -316.862423 12.0524 BFGS: 109 17:25:13 -318.327011 12.0155 BFGS: 110 17:25:14 -319.892271 12.3293 BFGS: 111 17:25:14 -321.509106 12.8353 BFGS: 112 17:25:15 -323.230840 13.4087 BFGS: 113 17:25:16 -324.955641 14.1011 BFGS: 114 17:25:17 -326.306010 15.1588 BFGS: 115 17:25:18 -328.048989 15.8053 BFGS: 116 17:25:19 -329.421157 16.4714 BFGS: 117 17:25:20 -330.685300 16.9686 BFGS: 118 17:25:21 -331.651928 17.4498 BFGS: 119 17:25:22 -333.384563 18.7834 BFGS: 120 17:25:23 -335.127797 20.3106 BFGS: 121 17:25:24 -336.785682 21.0834 BFGS: 122 17:25:26 -338.225553 21.5578 BFGS: 123 17:25:26 -339.461552 22.6505 BFGS: 124 17:25:27 -340.574788 23.6003 BFGS: 125 17:25:28 -341.641111 24.4640 BFGS: 126 17:25:28 -342.679080 25.2670 BFGS: 127 17:25:29 -343.721921 26.0239 BFGS: 128 17:25:30 -344.771136 26.7426 BFGS: 129 17:25:31 -345.851509 27.4378 BFGS: 130 17:25:33 -346.959864 28.1122 BFGS: 131 17:25:34 -348.132229 28.7720 BFGS: 132 17:25:35 -349.338130 29.4087 BFGS: 133 17:25:36 -350.676144 30.0284 BFGS: 134 17:25:37 -351.939922 30.5996 BFGS: 135 17:25:39 -353.530964 31.1001 BFGS: 136 17:25:40 -354.928069 31.4944 BFGS: 137 17:25:41 -356.644049 31.6879 BFGS: 138 17:25:41 -358.339273 31.6181 BFGS: 139 17:25:42 -360.359539 31.1811 BFGS: 140 17:25:43 -362.406966 30.5179 BFGS: 141 17:25:44 -364.754623 29.4333 BFGS: 142 17:25:44 -367.505527 27.8666 BFGS: 143 17:25:45 -370.551993 25.8774 BFGS: 144 17:25:46 -372.732690 24.1310 BFGS: 145 17:25:46 -373.822436 23.2386 BFGS: 146 17:25:46 -374.705090 22.8624 BFGS: 147 17:25:47 -375.443962 22.6369 BFGS: 148 17:25:47 -376.174783 22.4523 BFGS: 149 17:25:47 -376.816374 22.4108 BFGS: 150 17:25:47 -377.437328 22.3343 BFGS: 151 17:25:48 -378.023839 22.3415 BFGS: 152 17:25:49 -378.595643 22.3233 BFGS: 153 17:25:49 -379.149732 22.3497 BFGS: 154 17:25:50 -379.695904 22.3626 BFGS: 155 17:25:51 -380.232430 22.4095 BFGS: 156 17:25:52 -380.765390 22.4454 BFGS: 157 17:25:52 -381.294470 22.4947 BFGS: 158 17:25:53 -381.824504 22.5255 BFGS: 159 17:25:53 -382.352224 22.5640 BFGS: 160 17:25:53 -382.892491 22.5531 BFGS: 161 17:25:53 -383.439201 22.5543 BFGS: 162 17:25:54 -384.011896 22.4883 BFGS: 163 17:25:54 -384.595471 22.4579 BFGS: 164 17:25:55 -385.226480 22.3071 BFGS: 165 17:25:56 -385.870792 22.2925 BFGS: 166 17:25:57 -386.491169 22.3713 BFGS: 167 17:25:57 -387.212288 22.2184 BFGS: 168 17:25:58 -387.974100 22.0493 BFGS: 169 17:25:59 -388.780110 21.8582 BFGS: 170 17:25:59 -389.631838 21.6547 BFGS: 171 17:26:00 -390.533593 21.4290 BFGS: 172 17:26:01 -391.484264 21.1880 BFGS: 173 17:26:02 -392.486090 20.9326 BFGS: 174 17:26:03 -393.540005 20.6665 BFGS: 175 17:26:04 -394.647120 20.3908 BFGS: 176 17:26:05 -395.808618 20.0996 BFGS: 177 17:26:05 -397.025830 19.8010 BFGS: 178 17:26:05 -398.298616 19.4874 BFGS: 179 17:26:05 -399.627922 19.1716 BFGS: 180 17:26:06 -401.013606 18.8422 BFGS: 181 17:26:07 -402.456745 18.5119 BFGS: 182 17:26:07 -403.946557 18.1745 BFGS: 183 17:26:08 -405.421147 17.8510 BFGS: 184 17:26:09 -406.884102 17.5404 BFGS: 185 17:26:10 -408.337546 17.2363 BFGS: 186 17:26:10 -409.783768 16.9299 BFGS: 187 17:26:11 -411.216803 16.6405 BFGS: 188 17:26:12 -412.641106 16.3534 BFGS: 189 17:26:14 -414.053909 16.0845 BFGS: 190 17:26:14 -415.458737 15.8143 BFGS: 191 17:26:15 -416.853915 15.5617 BFGS: 192 17:26:16 -418.243048 15.3047 BFGS: 193 17:26:17 -419.623275 15.0600 BFGS: 194 17:26:18 -420.999878 14.8129 BFGS: 195 17:26:19 -422.364660 14.5796 BFGS: 196 17:26:20 -423.727074 14.3394 BFGS: 197 17:26:21 -425.075675 14.1209 BFGS: 198 17:26:22 -426.421364 13.8869 BFGS: 199 17:26:22 -427.751590 13.6903 BFGS: 200 17:26:24 -429.083001 13.8827 BFGS: 201 17:26:25 -430.389935 14.0692 BFGS: 202 17:26:26 -431.707007 14.2600 BFGS: 203 17:26:27 -432.968999 14.4417 BFGS: 204 17:26:27 -434.179120 14.6104 BFGS: 205 17:26:28 -435.494951 14.8052 BFGS: 206 17:26:28 -436.769136 14.9988 BFGS: 207 17:26:29 -438.052829 15.1764 BFGS: 208 17:26:30 -439.303551 15.3689 BFGS: 209 17:26:31 -440.581506 15.5397 BFGS: 210 17:26:32 -442.308539 15.5380 BFGS: 211 17:26:33 -443.661286 15.7566 BFGS: 212 17:26:34 -444.955377 15.9268 BFGS: 213 17:26:35 -446.312234 16.1584 BFGS: 214 17:26:36 -447.870766 16.4775 BFGS: 215 17:26:36 -449.429542 16.6713 BFGS: 216 17:26:38 -450.958303 16.8259 BFGS: 217 17:26:38 -452.606013 17.0467 BFGS: 218 17:26:39 -454.326274 17.2476 BFGS: 219 17:26:41 -456.080565 17.4545 BFGS: 220 17:26:42 -457.883321 17.6505 BFGS: 221 17:26:43 -459.700497 18.1633 BFGS: 222 17:26:44 -461.589983 19.0250 BFGS: 223 17:26:46 -463.614181 19.8892 BFGS: 224 17:26:47 -465.637397 20.7913 BFGS: 225 17:26:49 -467.597436 21.6721 BFGS: 226 17:26:50 -469.692288 22.5002 BFGS: 227 17:26:51 -472.381603 23.3357 BFGS: 228 17:26:51 -475.253001 24.3417 BFGS: 229 17:26:52 -477.265521 25.2273 BFGS: 230 17:26:53 -479.252406 26.1074 BFGS: 231 17:26:54 -481.237072 26.9955 BFGS: 232 17:26:55 -483.216749 27.8890 BFGS: 233 17:26:56 -485.186961 28.7975 BFGS: 234 17:26:56 -487.144054 29.7118 BFGS: 235 17:26:56 -489.083569 30.6334 BFGS: 236 17:26:57 -491.003564 31.5605 BFGS: 237 17:26:58 -492.902599 32.4987 BFGS: 238 17:26:58 -494.779339 33.4413 BFGS: 239 17:26:59 -496.633722 34.3920 BFGS: 240 17:27:00 -498.467062 35.3497 BFGS: 241 17:27:01 -500.281485 36.3083 BFGS: 242 17:27:02 -502.081887 37.2656 BFGS: 243 17:27:03 -503.871928 38.2300 BFGS: 244 17:27:04 -505.655065 39.1737 BFGS: 245 17:27:05 -507.436671 40.1328 BFGS: 246 17:27:06 -509.221194 41.0386 BFGS: 247 17:27:07 -511.014031 41.9755 BFGS: 248 17:27:08 -512.816859 42.8311 BFGS: 249 17:27:08 -514.638866 43.7332 BFGS: 250 17:27:09 -516.479188 44.5318 BFGS: 251 17:27:09 -518.296033 45.3568 BFGS: 252 17:27:10 -520.078820 46.0623 BFGS: 253 17:27:12 -521.832120 46.7512 BFGS: 254 17:27:13 -523.560446 47.3669 BFGS: 255 17:27:14 -525.264518 47.9410 BFGS: 256 17:27:16 -526.948676 48.4607 BFGS: 257 17:27:17 -528.614056 48.9293 BFGS: 258 17:27:17 -530.261575 49.3477 BFGS: 259 17:27:18 -531.890877 49.7218 BFGS: 260 17:27:19 -533.501488 50.0306 BFGS: 261 17:27:20 -535.089676 50.2911 BFGS: 262 17:27:21 -536.656999 50.4892 BFGS: 263 17:27:21 -538.201246 50.6304 BFGS: 264 17:27:23 -539.718885 50.7026 BFGS: 265 17:27:23 -541.207954 50.7098 BFGS: 266 17:27:24 -542.667142 50.6498 BFGS: 267 17:27:25 -544.095705 50.5149 BFGS: 268 17:27:26 -545.490892 50.3249 BFGS: 269 17:27:26 -546.854894 50.0286 BFGS: 270 17:27:27 -548.182936 49.7214 BFGS: 271 17:27:28 -549.481762 49.2653 BFGS: 272 17:27:30 -550.744661 48.8608 BFGS: 273 17:27:31 -551.984444 48.2355 BFGS: 274 17:27:33 -553.188396 47.7620 BFGS: 275 17:27:34 -554.377100 46.9928 BFGS: 276 17:27:35 -555.534546 46.4241 BFGS: 277 17:27:35 -556.679788 45.6027 BFGS: 278 17:27:36 -557.802519 44.8748 BFGS: 279 17:27:36 -558.912431 44.0492 BFGS: 280 17:27:37 -560.009640 43.1993 BFGS: 281 17:27:38 -561.094052 42.3528 BFGS: 282 17:27:39 -562.171911 41.4312 BFGS: 283 17:27:39 -563.239652 40.5442 BFGS: 284 17:27:39 -564.303411 39.5775 BFGS: 285 17:27:40 -565.358474 38.6560 BFGS: 286 17:27:41 -566.411880 37.6704 BFGS: 287 17:27:43 -567.458738 36.7082 BFGS: 288 17:27:44 -568.502954 35.7141 BFGS: 289 17:27:46 -569.542434 34.7347 BFGS: 290 17:27:47 -570.579916 33.7379 BFGS: 291 17:27:48 -571.614047 32.7548 BFGS: 292 17:27:48 -572.646571 31.7667 BFGS: 293 17:27:49 -573.677637 30.7915 BFGS: 294 17:27:50 -574.707680 29.8246 BFGS: 295 17:27:51 -575.737683 28.8644 BFGS: 296 17:27:52 -576.767143 27.9194 BFGS: 297 17:27:53 -577.796732 27.4056 BFGS: 298 17:27:54 -578.826077 26.9062 BFGS: 299 17:27:54 -579.855834 26.4151 BFGS: 300 17:27:56 -580.886609 25.9288 BFGS: 301 17:27:57 -581.920320 25.4553 BFGS: 302 17:27:58 -582.983919 24.9439 BFGS: 303 17:27:58 -584.059084 24.3362 BFGS: 304 17:27:59 -585.166142 23.7517 BFGS: 305 17:28:00 -586.287086 23.1046 BFGS: 306 17:28:00 -587.450033 22.5226 BFGS: 307 17:28:01 -588.621312 21.8807 BFGS: 308 17:28:02 -589.872793 21.4039 BFGS: 309 17:28:03 -591.102645 21.4912 BFGS: 310 17:28:03 -592.385713 20.9213 BFGS: 311 17:28:05 -593.724613 20.5851 BFGS: 312 17:28:05 -595.142868 20.0469 BFGS: 313 17:28:06 -596.613347 19.7027 BFGS: 314 17:28:07 -598.162673 19.1867 BFGS: 315 17:28:09 -599.761505 18.9117 BFGS: 316 17:28:10 -601.454218 18.5589 BFGS: 317 17:28:10 -602.622411 18.8811 BFGS: 318 17:28:11 -604.330626 18.7132 BFGS: 319 17:28:13 -606.031454 18.5231 BFGS: 320 17:28:14 -607.931543 18.3527 BFGS: 321 17:28:14 -609.945707 18.1615 BFGS: 322 17:28:15 -612.063650 18.2673 BFGS: 323 17:28:16 -614.299004 19.1762 BFGS: 324 17:28:17 -616.661549 20.1464 BFGS: 325 17:28:18 -619.159450 21.1683 BFGS: 326 17:28:19 -621.806309 22.2310 BFGS: 327 17:28:21 -624.615157 23.3161 BFGS: 328 17:28:22 -627.603211 24.4075 BFGS: 329 17:28:23 -630.773720 25.4889 BFGS: 330 17:28:24 -634.142492 26.5436 BFGS: 331 17:28:26 -637.713386 27.5498 BFGS: 332 17:28:27 -641.499508 28.4888 BFGS: 333 17:28:27 -645.497893 29.3430 BFGS: 334 17:28:28 -649.723246 30.0731 BFGS: 335 17:28:29 -654.206143 30.6541 BFGS: 336 17:28:30 -659.030819 31.0429 BFGS: 337 17:28:31 -664.294176 31.1774 BFGS: 338 17:28:32 -670.168763 30.9883 BFGS: 339 17:28:33 -676.261423 30.0206 BFGS: 340 17:28:34 -681.874091 28.8413 BFGS: 341 17:28:35 -686.936046 28.3921 BFGS: 342 17:28:36 -691.198000 27.8134 BFGS: 343 17:28:37 -694.938258 27.2082 BFGS: 344 17:28:38 -697.967350 26.6615 BFGS: 345 17:28:39 -700.953391 26.1438 BFGS: 346 17:28:40 -703.266180 25.7369 BFGS: 347 17:28:41 -705.683632 25.3067 BFGS: 348 17:28:41 -707.765028 24.9683 BFGS: 349 17:28:43 -709.767771 24.6350 BFGS: 350 17:28:43 -711.642828 24.3527 BFGS: 351 17:28:44 -713.439952 24.9663 BFGS: 352 17:28:46 -715.168673 25.5110 BFGS: 353 17:28:47 -716.841729 25.9788 BFGS: 354 17:28:48 -718.470737 26.3962 BFGS: 355 17:28:49 -720.062622 26.7637 BFGS: 356 17:28:50 -721.622958 27.0946 BFGS: 357 17:28:51 -723.159330 27.3990 BFGS: 358 17:28:51 -724.672352 27.6761 BFGS: 359 17:28:53 -726.165808 27.9275 BFGS: 360 17:28:54 -727.643683 28.1657 BFGS: 361 17:28:55 -729.102072 28.3676 BFGS: 362 17:28:55 -730.544986 28.5544 BFGS: 363 17:28:57 -731.971711 28.7095 BFGS: 364 17:28:58 -733.380519 28.8375 BFGS: 365 17:28:59 -734.769988 28.9318 BFGS: 366 17:29:00 -736.138057 28.9914 BFGS: 367 17:29:01 -737.484565 29.0199 BFGS: 368 17:29:03 -738.808548 29.0107 BFGS: 369 17:29:04 -740.111139 28.9758 BFGS: 370 17:29:05 -741.391002 28.9086 BFGS: 371 17:29:07 -742.653619 28.8353 BFGS: 372 17:29:08 -743.896378 28.7230 BFGS: 373 17:29:08 -745.125310 28.6180 BFGS: 374 17:29:10 -746.340143 28.4754 BFGS: 375 17:29:11 -747.543597 28.3504 BFGS: 376 17:29:12 -748.735858 28.1909 BFGS: 377 17:29:12 -749.918917 28.0521 BFGS: 378 17:29:13 -751.093332 27.8810 BFGS: 379 17:29:14 -752.259658 27.7349 BFGS: 380 17:29:15 -753.418272 27.5553 BFGS: 381 17:29:17 -754.568676 27.4060 BFGS: 382 17:29:18 -755.712945 27.2214 BFGS: 383 17:29:19 -756.850166 27.0721 BFGS: 384 17:29:20 -757.980321 26.8891 BFGS: 385 17:29:20 -759.104656 26.7388 BFGS: 386 17:29:20 -760.221307 26.5518 BFGS: 387 17:29:21 -761.332627 26.4060 BFGS: 388 17:29:21 -762.435753 26.2131 BFGS: 389 17:29:22 -763.534909 26.0716 BFGS: 390 17:29:23 -764.625572 25.8765 BFGS: 391 17:29:23 -765.712766 25.7410 BFGS: 392 17:29:24 -766.790777 25.5495 BFGS: 393 17:29:24 -767.866176 25.4004 BFGS: 394 17:29:25 -768.932617 25.2231 BFGS: 395 17:29:26 -769.996533 25.0740 BFGS: 396 17:29:26 -771.052444 24.9223 BFGS: 397 17:29:27 -772.106013 24.9952 BFGS: 398 17:29:28 -773.152368 25.0726 BFGS: 399 17:29:28 -774.195640 25.1476 BFGS: 400 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-1080.086470 16.8535 BFGS: 730 17:34:42 -1080.360898 16.9953 BFGS: 731 17:34:43 -1080.636286 17.0823 BFGS: 732 17:34:45 -1080.917226 17.2371 BFGS: 733 17:34:45 -1081.197307 17.2769 BFGS: 734 17:34:46 -1081.485655 17.4662 BFGS: 735 17:34:47 -1081.768613 17.4280 BFGS: 736 17:34:48 -1082.065547 17.6939 BFGS: 737 17:34:49 -1082.352911 17.5886 BFGS: 738 17:34:50 -1082.659216 17.8510 BFGS: 739 17:34:51 -1082.957471 17.7808 BFGS: 740 17:34:52 -1083.275120 17.9668 BFGS: 741 17:34:53 -1083.592494 17.9435 BFGS: 742 17:34:54 -1083.931716 18.0898 BFGS: 743 17:34:55 -1084.282764 18.1124 BFGS: 744 17:34:56 -1084.667776 18.2670 BFGS: 745 17:34:56 -1085.082405 18.3380 BFGS: 746 17:34:57 -1085.560942 18.5830 BFGS: 747 17:34:58 -1086.107825 18.7855 BFGS: 748 17:34:58 -1086.797231 19.3539 BFGS: 749 17:34:59 -1087.632313 19.9448 BFGS: 750 17:35:00 -1088.756755 21.6220 BFGS: 751 17:35:00 -1089.984781 22.8494 BFGS: 752 17:35:02 -1091.273789 25.1104 BFGS: 753 17:35:03 -1092.382239 25.0845 BFGS: 754 17:35:03 -1093.502555 25.4997 BFGS: 755 17:35:04 -1094.652002 24.7183 BFGS: 756 17:35:04 -1095.800624 24.4600 BFGS: 757 17:35:06 -1097.014044 25.4538 BFGS: 758 17:35:07 -1098.192494 26.3052 BFGS: 759 17:35:08 -1099.456048 27.2450 BFGS: 760 17:35:09 -1100.643322 27.8768 BFGS: 761 17:35:09 -1101.616376 28.3472 BFGS: 762 17:35:11 -1102.652426 28.5284 BFGS: 763 17:35:11 -1103.466525 28.6073 BFGS: 764 17:35:11 -1104.433008 28.4676 BFGS: 765 17:35:12 -1105.238186 28.2959 BFGS: 766 17:35:13 -1106.185325 27.9474 BFGS: 767 17:35:14 -1107.047382 27.5661 BFGS: 768 17:35:15 -1108.010262 27.0521 BFGS: 769 17:35:15 -1108.940152 26.4659 BFGS: 770 17:35:16 -1109.956157 25.7312 BFGS: 771 17:35:17 -1110.974360 24.8901 BFGS: 772 17:35:18 -1112.074947 23.8701 BFGS: 773 17:35:19 -1113.201072 22.7026 BFGS: 774 17:35:20 -1114.429863 21.2965 BFGS: 775 17:35:21 -1115.715247 20.2830 BFGS: 776 17:35:21 -1117.165348 20.2388 BFGS: 777 17:35:23 -1118.729921 20.1051 BFGS: 778 17:35:23 -1120.523357 19.3350 BFGS: 779 17:35:24 -1122.537502 18.3920 BFGS: 780 17:35:25 -1125.293186 14.9700 BFGS: 781 17:35:27 -1127.305016 14.0824 BFGS: 782 17:35:28 -1128.985353 12.6111 BFGS: 783 17:35:29 -1130.615596 12.2046 BFGS: 784 17:35:30 -1131.962905 11.5277 BFGS: 785 17:35:30 -1133.296542 10.8232 BFGS: 786 17:35:31 -1134.502523 10.3555 BFGS: 787 17:35:32 -1135.653381 9.7947 BFGS: 788 17:35:32 -1136.693017 9.0485 BFGS: 789 17:35:33 -1137.637633 8.1385 BFGS: 790 17:35:35 -1138.435862 7.4813 BFGS: 791 17:35:35 -1139.058251 7.7846 BFGS: 792 17:35:36 -1139.385951 7.9825 BFGS: 793 17:35:37 -1139.539785 7.6728 BFGS: 794 17:35:38 -1139.839240 6.4204 BFGS: 795 17:35:38 -1139.951904 5.2828 BFGS: 796 17:35:39 -1140.000236 4.7561 BFGS: 797 17:35:41 -1140.056235 4.6241 BFGS: 798 17:35:42 -1140.098666 4.5765 BFGS: 799 17:35:43 -1140.142990 4.5770 BFGS: 800 17:35:44 -1140.183840 4.5362 BFGS: 801 17:35:45 -1140.231136 4.5432 BFGS: 802 17:35:46 -1140.275337 4.2080 BFGS: 803 17:35:47 -1140.322958 4.2272 BFGS: 804 17:35:48 -1140.375058 3.9782 BFGS: 805 17:35:49 -1140.429875 3.8364 BFGS: 806 17:35:50 -1140.476083 3.9426 BFGS: 807 17:35:50 -1140.508113 4.0010 BFGS: 808 17:35:51 -1140.535042 4.0249 BFGS: 809 17:35:52 -1140.568771 3.9925 BFGS: 810 17:35:53 -1140.615535 3.9714 BFGS: 811 17:35:54 -1140.666649 4.1430 BFGS: 812 17:35:55 -1140.704870 3.5812 BFGS: 813 17:35:56 -1140.729896 3.4151 BFGS: 814 17:35:56 -1140.751161 3.2974 BFGS: 815 17:35:57 -1140.775560 3.3739 BFGS: 816 17:35:59 -1140.801037 3.3845 BFGS: 817 17:36:01 -1140.822677 3.4586 BFGS: 818 17:36:03 -1140.837207 3.4964 BFGS: 819 17:36:04 -1140.855443 3.6488 BFGS: 820 17:36:05 -1140.880821 3.8902 BFGS: 821 17:36:06 -1140.937904 4.1152 BFGS: 822 17:36:06 -1141.039969 4.4132 BFGS: 823 17:36:08 -1141.190406 4.7684 BFGS: 824 17:36:08 -1141.387078 5.1605 BFGS: 825 17:36:09 -1141.624205 5.5659 BFGS: 826 17:36:10 -1141.894321 5.9604 BFGS: 827 17:36:12 -1142.190243 6.3366 BFGS: 828 17:36:14 -1142.505613 6.6837 BFGS: 829 17:36:15 -1142.833231 6.9954 BFGS: 830 17:36:18 -1143.168881 7.2763 BFGS: 831 17:36:19 -1143.509724 7.5247 BFGS: 832 17:36:19 -1143.850006 7.7384 BFGS: 833 17:36:21 -1144.188447 7.9281 BFGS: 834 17:36:21 -1144.521132 8.0898 BFGS: 835 17:36:22 -1144.845345 8.2278 BFGS: 836 17:36:23 -1145.162028 8.3443 BFGS: 837 17:36:24 -1145.471682 8.4418 BFGS: 838 17:36:25 -1145.773736 8.5220 BFGS: 839 17:36:25 -1146.068330 8.5853 BFGS: 840 17:36:26 -1146.356272 8.6318 BFGS: 841 17:36:27 -1146.636624 8.7284 BFGS: 842 17:36:28 -1146.910192 8.9988 BFGS: 843 17:36:29 -1147.176485 9.2681 BFGS: 844 17:36:31 -1147.435074 9.5155 BFGS: 845 17:36:31 -1147.686047 9.7541 BFGS: 846 17:36:32 -1147.930444 9.9734 BFGS: 847 17:36:33 -1148.166823 10.1903 BFGS: 848 17:36:34 -1148.396696 10.3838 BFGS: 849 17:36:35 -1148.618398 10.5759 BFGS: 850 17:36:36 -1148.833940 10.7384 BFGS: 851 17:36:36 -1149.040536 10.9129 BFGS: 852 17:36:37 -1149.241915 11.0327 BFGS: 853 17:36:38 -1149.433516 11.2041 BFGS: 854 17:36:39 -1149.620763 11.2700 BFGS: 855 17:36:39 -1149.797442 11.4458 BFGS: 856 17:36:40 -1149.970502 11.4621 BFGS: 857 17:36:41 -1150.133757 11.5999 BFGS: 858 17:36:41 -1150.293612 11.6079 BFGS: 859 17:36:42 -1150.447077 11.6970 BFGS: 860 17:36:43 -1150.598500 11.6944 BFGS: 861 17:36:43 -1150.746560 11.7308 BFGS: 862 17:36:44 -1150.894713 11.7119 BFGS: 863 17:36:46 -1151.044953 11.7118 BFGS: 864 17:36:46 -1151.199233 11.6537 BFGS: 865 17:36:47 -1151.362555 11.6205 BFGS: 866 17:36:47 -1151.535291 11.5152 BFGS: 867 17:36:48 -1151.726324 11.4585 BFGS: 868 17:36:48 -1151.931747 11.2859 BFGS: 869 17:36:49 -1152.167029 11.2289 BFGS: 870 17:36:51 -1152.417800 10.9617 BFGS: 871 17:36:52 -1152.712507 10.8948 BFGS: 872 17:36:52 -1153.025718 10.5812 BFGS: 873 17:36:53 -1153.392684 10.4184 BFGS: 874 17:36:54 -1153.794527 10.0781 BFGS: 875 17:36:55 -1154.256485 9.8131 BFGS: 876 17:36:55 -1154.769234 9.4195 BFGS: 877 17:36:56 -1155.348907 9.0447 BFGS: 878 17:36:57 -1155.982606 8.7521 BFGS: 879 17:36:57 -1156.636237 8.4138 BFGS: 880 17:36:59 -1157.300114 8.0325 BFGS: 881 17:37:00 -1157.886735 7.6700 BFGS: 882 17:37:01 -1158.338387 7.6759 BFGS: 883 17:37:02 -1158.563737 7.5500 BFGS: 884 17:37:03 -1158.715170 7.8731 BFGS: 885 17:37:04 -1158.842086 7.8723 BFGS: 886 17:37:05 -1158.961578 7.8391 BFGS: 887 17:37:06 -1159.072896 7.6307 BFGS: 888 17:37:06 -1159.173154 7.3734 BFGS: 889 17:37:08 -1159.260049 6.8093 BFGS: 890 17:37:09 -1159.337235 7.2131 BFGS: 891 17:37:10 -1159.438079 7.5766 BFGS: 892 17:37:10 -1159.651581 8.8020 BFGS: 893 17:37:11 -1159.791558 8.9794 BFGS: 894 17:37:11 -1159.924714 9.0807 BFGS: 895 17:37:12 -1160.064956 8.9705 BFGS: 896 17:37:13 -1160.213058 8.7633 BFGS: 897 17:37:14 -1160.367934 8.4254 BFGS: 898 17:37:15 -1160.517907 7.9498 BFGS: 899 17:37:15 -1160.610438 7.4404 BFGS: 900 17:37:16 -1160.643510 7.1814 BFGS: 901 17:37:16 -1160.680196 6.8821 BFGS: 902 17:37:18 -1160.699265 6.7396 BFGS: 903 17:37:20 -1160.727788 6.6074 BFGS: 904 17:37:21 -1160.776676 6.3578 BFGS: 905 17:37:22 -1160.883202 5.8745 BFGS: 906 17:37:23 -1161.054259 4.9589 BFGS: 907 17:37:24 -1161.264961 3.9272 BFGS: 908 17:37:25 -1161.415830 3.5499 BFGS: 909 17:37:26 -1161.538925 3.1386 BFGS: 910 17:37:27 -1161.639506 2.8469 BFGS: 911 17:37:27 -1161.710594 2.9355 BFGS: 912 17:37:28 -1161.757047 2.9183 BFGS: 913 17:37:28 -1161.844625 2.7696 BFGS: 914 17:37:30 -1161.978704 2.2576 BFGS: 915 17:37:30 -1162.132616 1.6085 BFGS: 916 17:37:31 -1162.231259 1.1583 BFGS: 917 17:37:32 -1162.266523 1.1366 BFGS: 918 17:37:33 -1162.277353 1.1713 BFGS: 919 17:37:34 -1162.280674 1.1755 BFGS: 920 17:37:34 -1162.282187 1.1603 BFGS: 921 17:37:35 -1162.282806 1.1202 BFGS: 922 17:37:35 -1162.283075 1.0963 BFGS: 923 17:37:35 -1162.283212 1.0719 BFGS: 924 17:37:36 -1162.283273 1.0653 BFGS: 925 17:37:38 -1162.283303 1.0598 BFGS: 926 17:37:39 -1162.283316 1.0607 BFGS: 927 17:37:39 -1162.283324 1.0624 BFGS: 928 17:37:41 -1162.283325 1.0639 BFGS: 929 17:37:41 -1162.283327 1.0666 BFGS: 930 17:37:42 -1162.283327 1.0669 BFGS: 931 17:37:43 -1162.283328 1.0674 BFGS: 932 17:37:44 -1162.283329 1.0676 BFGS: 933 17:37:45 -1162.283333 1.0679 BFGS: 934 17:37:46 -1162.283341 1.0682 BFGS: 935 17:37:46 -1162.283364 1.0685 BFGS: 936 17:37:47 -1162.283423 1.0686 BFGS: 937 17:37:49 -1162.283577 1.0686 BFGS: 938 17:37:50 -1162.283981 1.0676 BFGS: 939 17:37:52 -1162.285041 1.0662 BFGS: 940 17:37:53 -1162.287568 1.0564 BFGS: 941 17:37:54 -1162.294798 1.0294 BFGS: 942 17:37:54 -1162.311550 1.4840 BFGS: 943 17:37:56 -1162.348316 2.1793 BFGS: 944 17:37:57 -1162.406230 2.5306 BFGS: 945 17:37:58 -1162.463657 2.1394 BFGS: 946 17:37:58 -1162.493801 1.8050 BFGS: 947 17:38:00 -1162.497540 1.9376 BFGS: 948 17:38:01 -1162.498593 1.9938 BFGS: 949 17:38:02 -1162.499581 2.0610 BFGS: 950 17:38:03 -1162.500742 2.1932 BFGS: 951 17:38:04 -1162.504098 2.5558 BFGS: 952 17:38:06 -1162.512748 2.9663 BFGS: 953 17:38:08 -1162.531167 3.3603 BFGS: 954 17:38:09 -1162.563102 3.7905 BFGS: 955 17:38:11 -1162.613574 4.2094 BFGS: 956 17:38:12 -1162.685126 4.6616 BFGS: 957 17:38:13 -1162.783355 5.1044 BFGS: 958 17:38:15 -1162.908593 5.5757 BFGS: 959 17:38:16 -1163.066415 6.0260 BFGS: 960 17:38:17 -1163.250707 6.5078 BFGS: 961 17:38:18 -1163.453845 6.8996 BFGS: 962 17:38:19 -1163.671051 7.4445 BFGS: 963 17:38:21 -1163.889759 7.9681 BFGS: 964 17:38:22 -1164.103201 8.4778 BFGS: 965 17:38:24 -1164.295401 8.9494 BFGS: 966 17:38:25 -1164.467806 9.3892 BFGS: 967 17:38:26 -1164.626025 9.7974 BFGS: 968 17:38:27 -1164.777784 10.1828 BFGS: 969 17:38:29 -1164.931529 10.5539 BFGS: 970 17:38:31 -1165.089325 10.9021 BFGS: 971 17:38:33 -1165.250686 11.2378 BFGS: 972 17:38:35 -1165.412138 11.5467 BFGS: 973 17:38:36 -1165.570435 11.8446 BFGS: 974 17:38:36 -1165.720345 12.1047 BFGS: 975 17:38:38 -1165.860986 12.3458 BFGS: 976 17:38:42 -1165.992504 12.4902 BFGS: 977 17:38:43 -1166.131525 12.6295 BFGS: 978 17:38:44 -1166.287230 12.4789 BFGS: 979 17:38:44 -1166.498298 12.5535 BFGS: 980 17:38:45 -1166.695778 11.8444 BFGS: 981 17:38:47 -1166.911739 11.5899 BFGS: 982 17:38:48 -1167.051905 11.3596 BFGS: 983 17:38:49 -1167.266349 11.6445 BFGS: 984 17:38:50 -1167.376445 11.8583 BFGS: 985 17:38:52 -1167.462066 12.0225 BFGS: 986 17:38:53 -1167.539920 11.9848 BFGS: 987 17:38:53 -1167.609261 11.6454 BFGS: 988 17:38:55 -1167.637037 11.3406 BFGS: 989 17:38:56 -1167.659394 10.9296 BFGS: 990 17:38:58 -1167.673400 10.6409 BFGS: 991 17:38:59 -1167.687873 10.3853 BFGS: 992 17:39:00 -1167.699118 10.2774 BFGS: 993 17:39:01 -1167.706881 10.2858 BFGS: 994 17:39:02 -1167.711039 10.3417 BFGS: 995 17:39:03 -1167.713533 10.3839 BFGS: 996 17:39:04 -1167.714828 10.3984 BFGS: 997 17:39:05 -1167.715535 10.3892 BFGS: 998 17:39:06 -1167.715862 10.3739 BFGS: 999 17:39:07 -1167.716043 10.3546 BFGS: 1000 17:39:08 -1167.716114 10.3479 BFGS: 1001 17:39:09 -1167.716159 10.3419 BFGS: 1002 17:39:11 -1167.716164 10.3438 BFGS: 1003 17:39:12 -1167.716168 10.3471 BFGS: 1004 17:39:13 -1167.716169 10.3482 BFGS: 1005 17:39:15 -1167.716171 10.3494 BFGS: 1006 17:39:17 -1167.716171 10.3491 BFGS: 1007 17:39:18 -1167.716171 10.3484 BFGS: 1008 17:39:20 -1167.716171 10.3479 BFGS: 1009 17:39:22 -1167.716172 10.3474 BFGS: 1010 17:39:23 -1167.716174 10.3470 BFGS: 1011 17:39:24 -1167.716177 10.3470 BFGS: 1012 17:39:25 -1167.716187 10.3474 BFGS: 1013 17:39:26 -1167.716210 10.3487 BFGS: 1014 17:39:27 -1167.716270 10.3516 BFGS: 1015 17:39:29 -1167.716425 10.3569 BFGS: 1016 17:39:30 -1167.716829 10.3662 BFGS: 1017 17:39:32 -1167.717886 10.3821 BFGS: 1018 17:39:34 -1167.720648 10.4082 BFGS: 1019 17:39:35 -1167.727871 10.4501 BFGS: 1020 17:39:36 -1167.746779 10.5141 BFGS: 1021 17:39:37 -1167.796265 10.6170 BFGS: 1022 17:39:38 -1167.919740 10.7300 BFGS: 1023 17:39:39 -1168.249125 10.7979 BFGS: 1024 17:39:40 -1168.987893 10.3913 BFGS: 1025 17:39:40 -1170.090869 8.9762 BFGS: 1026 17:39:41 -1171.754855 7.5126 BFGS: 1027 17:39:41 -1173.428288 6.8501 BFGS: 1028 17:39:42 -1175.262334 7.4448 BFGS: 1029 17:39:43 -1175.882164 6.8137 BFGS: 1030 17:39:46 -1176.267381 6.6257 BFGS: 1031 17:39:48 -1176.439162 5.6291 BFGS: 1032 17:39:49 -1176.481662 5.7221 BFGS: 1033 17:39:52 -1176.501267 5.6969 BFGS: 1034 17:39:54 -1176.512657 5.6202 BFGS: 1035 17:39:55 -1176.517246 5.4781 BFGS: 1036 17:39:56 -1176.519559 5.3793 BFGS: 1037 17:39:58 -1176.520735 5.2858 BFGS: 1038 17:39:58 -1176.521239 5.2384 BFGS: 1039 17:40:00 -1176.521449 5.2029 BFGS: 1040 17:40:01 -1176.521529 5.1907 BFGS: 1041 17:40:02 -1176.521578 5.1761 BFGS: 1042 17:40:04 -1176.521592 5.1752 BFGS: 1043 17:40:04 -1176.521676 5.1730 BFGS: 1044 17:40:06 -1176.521810 5.1735 BFGS: 1045 17:40:08 -1176.522220 5.1764 BFGS: 1046 17:40:09 -1176.523204 5.1826 BFGS: 1047 17:40:11 -1176.525863 5.1952 BFGS: 1048 17:40:11 -1176.532713 5.2175 BFGS: 1049 17:40:13 -1176.550776 5.2563 BFGS: 1050 17:40:14 -1176.597949 5.3203 BFGS: 1051 17:40:15 -1176.721700 5.4183 BFGS: 1052 17:40:16 -1177.041275 7.0462 BFGS: 1053 17:40:17 -1177.759254 10.1775 BFGS: 1054 17:40:18 -1178.839932 11.7972 BFGS: 1055 17:40:18 -1180.018102 10.0319 BFGS: 1056 17:40:20 -1181.184199 6.6804 BFGS: 1057 17:40:21 -1181.538097 2.9465 BFGS: 1058 17:40:22 -1181.931288 0.9737 BFGS: 1059 17:40:24 -1181.950599 0.3584 BFGS: 1060 17:40:24 -1181.954827 0.1320 BFGS: 1061 17:40:26 -1181.955770 0.0588 BFGS: 1062 17:40:27 -1181.956010 0.0357 BFGS: 1063 17:40:29 -1181.956059 0.0103 BFGS: 1064 17:40:30 -1181.956066 0.0066 BFGS: 1065 17:40:31 -1181.956067 0.0023 BFGS: 1066 17:40:33 -1181.956067 0.0010 BFGS: 1067 17:40:34 -1181.956067 0.0004 BFGS: 1068 17:40:35 -1181.956067 0.0001 BFGS: 1069 17:40:37 -1181.956067 0.0000 BFGS: 1070 17:40:38 -1181.956067 0.0000 BFGS: 1071 17:40:39 -1181.956067 0.0000 BFGS: 1072 17:40:40 -1181.956067 0.0000 BFGS: 1073 17:40:41 -1181.956067 0.0000 BFGS: 1074 17:40:41 -1181.956067 0.0000 BFGS: 1075 17:40:43 -1181.956067 0.0000 BFGS: 1076 17:40:44 -1181.956067 0.0000 BFGS: 1077 17:40:45 -1181.956067 0.0000 BFGS: 1078 17:40:46 -1181.956067 0.0000 BFGS: 1079 17:40:47 -1181.956067 0.0000 BFGS: 1080 17:40:48 -1181.956067 0.0000 Minimization converged after 1080 steps. Maximum force component: 1.6434320851887657e-08 eV/Angstrom Maximum stress component: 3.7355470480202056e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'P', 'P', 'P', 'P'] basis = [[0.21656651 0.30741149 0.47796704] [0.78343349 0.80741149 0.02203296] [0.78343349 0.69258851 0.52203296] [0.21656651 0.19258851 0.97796704] [0.58327597 0.30736066 0.11177058] [0.41672403 0.80736066 0.38822942] [0.41672403 0.69263934 0.88822942] [0.58327597 0.19263934 0.61177058] [0.48839248 0.30646006 0.2257484 ] [0.51160752 0.80646006 0.2742516 ] [0.51160752 0.69353994 0.7742516 ] [0.48839248 0.19353994 0.7257484 ] [0.49175187 0.51199854 0.34675333] [0.50824813 0.01199854 0.15324667] [0.50824813 0.48800146 0.65324667] [0.49175187 0.98800146 0.84675333] [0.48175574 0.10224656 0.34529621] [0.51824426 0.60224656 0.15470379] [0.51824426 0.89775344 0.65470379] [0.48175574 0.39775344 0.84529621] [0.65425845 0.67579148 0.93549095] [0.34574155 0.17579148 0.56450905] [0.34574155 0.32420852 0.06450905] [0.65425845 0.82420852 0.43549095] [0.13908375 0.81726286 0.3663988 ] [0.86091625 0.31726286 0.1336012 ] [0.86091625 0.18273714 0.6336012 ] [0.13908375 0.68273714 0.8663988 ] [0.04163473 0.81876827 0.13231036] [0.95836527 0.31876827 0.36768964] [0.95836527 0.18123173 0.86768964] [0.04163473 0.68123173 0.63231036]] cellpar = Cell([[2.0279467288017496, 1.02554879288596e-16, 2.34080445881131], [6.6744349418902936e-18, 3.039343442245883, -9.089381680321626e-17], [-1.5030534538026896, -4.0727289164230125e-16, 6.365971316916551]]) forces = [[ 6.31274163e-10 -9.45098748e-11 4.77012661e-10] [-6.31274163e-10 -9.45098748e-11 -4.77012661e-10] [-6.31274163e-10 9.45098748e-11 -4.77012661e-10] [ 6.31274163e-10 9.45098748e-11 4.77012661e-10] [ 6.03530552e-09 -5.63314846e-09 3.92170471e-09] [-6.03530552e-09 -5.63314846e-09 -3.92170471e-09] [-6.03530552e-09 5.63314846e-09 -3.92170471e-09] [ 6.03530552e-09 5.63314846e-09 3.92170471e-09] [-1.82882287e-09 3.14322125e-09 -1.11594080e-09] [ 1.82882287e-09 3.14322125e-09 1.11594080e-09] [ 1.82882287e-09 -3.14322125e-09 1.11594080e-09] [-1.82882287e-09 -3.14322125e-09 -1.11594080e-09] [ 9.03000379e-09 2.88530065e-09 -1.94299456e-09] [-9.03000379e-09 2.88530065e-09 1.94299456e-09] [-9.03000379e-09 -2.88530065e-09 1.94299456e-09] [ 9.03000379e-09 -2.88530065e-09 -1.94299456e-09] [ 1.31720107e-08 -6.08960861e-09 -6.29405969e-09] [-1.31720107e-08 -6.08960861e-09 6.29405969e-09] [-1.31720107e-08 6.08960861e-09 6.29405969e-09] [ 1.31720107e-08 6.08960861e-09 -6.29405969e-09] [ 6.59028415e-09 1.17402040e-08 -1.39977506e-09] [-6.59028415e-09 1.17402040e-08 1.39977506e-09] [-6.59028415e-09 -1.17402040e-08 1.39977506e-09] [ 6.59028415e-09 -1.17402040e-08 -1.39977506e-09] [ 3.93283615e-09 4.63631987e-09 -2.76917208e-09] [-3.93283615e-09 4.63631987e-09 2.76917208e-09] [-3.93283615e-09 -4.63631987e-09 2.76917208e-09] [ 3.93283615e-09 -4.63631987e-09 -2.76917208e-09] [-1.64343209e-08 2.32261075e-09 7.10299620e-09] [ 1.64343209e-08 2.32261075e-09 -7.10299620e-09] [ 1.64343209e-08 -2.32261075e-09 -7.10299620e-09] [-1.64343209e-08 -2.32261075e-09 7.10299620e-09]] stress = [-5.44659563e-11 -2.80792570e-10 -1.02816588e-10 8.94895826e-26 3.73554705e-10 2.05757955e-26] energy per atom = -36.93612710590253 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0