element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_tI32_87_h_h_2h Parameter names: ['a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5574', '0.2939739', '0.36276105', '0.84067476', '0.12129961', '0.88295142', '0.15865813', '0.79816208', '0.5476831', '0.8335773'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H', 'O', 'O'] representative atom coordinates = [[0.36276105 0.84067476 0. ] [0.12129961 0.88295142 0. ] [0.15865813 0.79816208 0. ] [0.5476831 0.8335773 0. ]] spacegroup = 87 cell = [[10.5574, 0, 0], [0, 10.5574, 0], [0, 0, 3.1036]] ========================================= Step Time Energy fmax BFGS: 0 19:55:25 -187.801621 7.597661 BFGS: 1 19:55:25 -191.911836 6.064005 BFGS: 2 19:55:25 -195.511086 5.978777 BFGS: 3 19:55:26 -198.942411 4.831803 BFGS: 4 19:55:26 -200.601528 4.540320 BFGS: 5 19:55:26 -201.718752 4.202999 BFGS: 6 19:55:26 -202.677408 3.855761 BFGS: 7 19:55:27 -203.599625 3.522760 BFGS: 8 19:55:27 -204.522617 3.208826 BFGS: 9 19:55:27 -205.457587 3.013689 BFGS: 10 19:55:28 -206.409888 3.136019 BFGS: 11 19:55:28 -207.376041 3.170144 BFGS: 12 19:55:28 -208.353994 3.127434 BFGS: 13 19:55:28 -209.330392 3.006485 BFGS: 14 19:55:28 -210.307205 2.824540 BFGS: 15 19:55:29 -211.287155 2.584480 BFGS: 16 19:55:29 -212.276763 2.304649 BFGS: 17 19:55:30 -213.283377 1.975726 BFGS: 18 19:55:30 -214.308246 2.094855 BFGS: 19 19:55:30 -215.345074 2.460658 BFGS: 20 19:55:30 -216.384083 2.901511 BFGS: 21 19:55:30 -217.418203 3.396535 BFGS: 22 19:55:30 -218.434625 3.927724 BFGS: 23 19:55:31 -219.424735 4.465287 BFGS: 24 19:55:31 -220.382376 4.993355 BFGS: 25 19:55:31 -221.306286 5.484987 BFGS: 26 19:55:31 -222.194771 5.927014 BFGS: 27 19:55:31 -223.058778 6.330124 BFGS: 28 19:55:31 -223.915620 6.652373 BFGS: 29 19:55:32 -224.777445 6.967723 BFGS: 30 19:55:32 -225.660828 7.871916 BFGS: 31 19:55:32 -226.545560 8.543625 BFGS: 32 19:55:32 -227.459488 9.270866 BFGS: 33 19:55:32 -228.390416 10.214418 BFGS: 34 19:55:32 -229.342675 11.731958 BFGS: 35 19:55:32 -230.317556 13.276019 BFGS: 36 19:55:32 -231.318982 14.937415 BFGS: 37 19:55:32 -232.345425 16.598953 BFGS: 38 19:55:33 -233.389096 18.264561 BFGS: 39 19:55:33 -234.269608 19.698616 BFGS: 40 19:55:33 -236.174021 21.774627 BFGS: 41 19:55:33 -238.185414 23.205362 BFGS: 42 19:55:33 -241.435431 24.387338 BFGS: 43 19:55:33 -243.297418 25.339560 BFGS: 44 19:55:33 -248.040801 24.702510 BFGS: 45 19:55:33 -251.000260 23.920113 BFGS: 46 19:55:33 -256.733781 21.640010 BFGS: 47 19:55:33 -262.276251 19.036208 BFGS: 48 19:55:33 -267.358502 16.334646 BFGS: 49 19:55:34 -271.872843 14.066260 BFGS: 50 19:55:34 -275.919568 12.318801 BFGS: 51 19:55:34 -279.326156 12.068235 BFGS: 52 19:55:34 -280.984699 13.878382 BFGS: 53 19:55:34 -282.155624 14.081084 BFGS: 54 19:55:34 -283.360478 13.874834 BFGS: 55 19:55:34 -284.581325 13.567034 BFGS: 56 19:55:34 -285.817946 13.212468 BFGS: 57 19:55:35 -287.000740 12.851766 BFGS: 58 19:55:35 -288.126171 12.500579 BFGS: 59 19:55:35 -289.198660 12.168974 BFGS: 60 19:55:35 -290.222283 11.862686 BFGS: 61 19:55:35 -291.200422 11.583266 BFGS: 62 19:55:35 -292.136210 11.335432 BFGS: 63 19:55:36 -293.030824 11.102831 BFGS: 64 19:55:36 -293.886727 10.887763 BFGS: 65 19:55:36 -294.705647 10.686746 BFGS: 66 19:55:36 -295.489505 10.496846 BFGS: 67 19:55:36 -296.240552 10.316112 BFGS: 68 19:55:36 -296.961292 10.143394 BFGS: 69 19:55:36 -297.654454 9.978009 BFGS: 70 19:55:36 -298.322840 9.819687 BFGS: 71 19:55:37 -298.969295 9.668193 BFGS: 72 19:55:37 -299.596133 9.524266 BFGS: 73 19:55:37 -300.204649 9.387010 BFGS: 74 19:55:37 -300.799636 9.255164 BFGS: 75 19:55:37 -301.382633 9.130384 BFGS: 76 19:55:37 -301.955582 9.009720 BFGS: 77 19:55:37 -302.519520 8.896628 BFGS: 78 19:55:38 -303.077155 8.786935 BFGS: 79 19:55:38 -303.628314 8.683150 BFGS: 80 19:55:38 -304.175892 8.582242 BFGS: 81 19:55:38 -304.719811 8.485144 BFGS: 82 19:55:38 -305.261408 8.389291 BFGS: 83 19:55:38 -305.801059 8.297053 BFGS: 84 19:55:38 -306.339535 8.204874 BFGS: 85 19:55:38 -306.877181 8.114446 BFGS: 86 19:55:38 -307.414662 8.025566 BFGS: 87 19:55:39 -307.904018 8.349918 BFGS: 88 19:55:39 -308.446161 8.260710 BFGS: 89 19:55:39 -308.985492 8.181758 BFGS: 90 19:55:39 -309.523881 8.107634 BFGS: 91 19:55:39 -310.062056 8.036935 BFGS: 92 19:55:39 -310.599867 7.967506 BFGS: 93 19:55:39 -311.137239 7.900647 BFGS: 94 19:55:39 -311.674912 7.835858 BFGS: 95 19:55:40 -312.213516 7.765784 BFGS: 96 19:55:40 -312.751533 7.702531 BFGS: 97 19:55:40 -313.289522 7.641402 BFGS: 98 19:55:40 -313.827647 7.582566 BFGS: 99 19:55:40 -314.365962 7.598188 BFGS: 100 19:55:40 -314.904441 7.731386 BFGS: 101 19:55:41 -315.443025 7.869366 BFGS: 102 19:55:41 -315.981635 8.012032 BFGS: 103 19:55:41 -316.520185 8.159320 BFGS: 104 19:55:41 -317.058584 8.311192 BFGS: 105 19:55:41 -317.596733 8.467613 BFGS: 106 19:55:41 -318.134537 8.628553 BFGS: 107 19:55:42 -318.671896 8.793976 BFGS: 108 19:55:42 -319.208784 8.963844 BFGS: 109 19:55:42 -319.744768 9.139592 BFGS: 110 19:55:42 -320.280186 9.318513 BFGS: 111 19:55:42 -320.815000 9.501529 BFGS: 112 19:55:42 -321.348382 9.691889 BFGS: 113 19:55:43 -321.881121 9.883698 BFGS: 114 19:55:43 -322.412834 10.079251 BFGS: 115 19:55:43 -322.943376 10.278782 BFGS: 116 19:55:43 -323.472639 10.482223 BFGS: 117 19:55:44 -324.000518 10.689485 BFGS: 118 19:55:44 -324.526912 10.900454 BFGS: 119 19:55:44 -325.052003 11.115517 BFGS: 120 19:55:44 -325.575591 11.335899 BFGS: 121 19:55:44 -326.097550 11.557650 BFGS: 122 19:55:44 -326.617611 11.782716 BFGS: 123 19:55:44 -327.135718 12.010745 BFGS: 124 19:55:44 -327.651825 12.244532 BFGS: 125 19:55:44 -328.166004 12.480952 BFGS: 126 19:55:44 -328.678123 12.717739 BFGS: 127 19:55:45 -329.187912 12.957113 BFGS: 128 19:55:45 -329.695304 13.198535 BFGS: 129 19:55:45 -330.200201 13.442216 BFGS: 130 19:55:45 -330.702535 13.687743 BFGS: 131 19:55:45 -331.202221 13.935187 BFGS: 132 19:55:45 -331.699261 14.184189 BFGS: 133 19:55:45 -332.193560 14.435451 BFGS: 134 19:55:46 -332.685057 14.687202 BFGS: 135 19:55:46 -333.173613 14.940235 BFGS: 136 19:55:46 -333.659182 15.194268 BFGS: 137 19:55:46 -334.141716 15.449047 BFGS: 138 19:55:46 -334.621229 15.704472 BFGS: 139 19:55:46 -335.097572 15.959702 BFGS: 140 19:55:46 -335.571160 16.215690 BFGS: 141 19:55:46 -336.041188 16.473750 BFGS: 142 19:55:47 -336.508071 16.730401 BFGS: 143 19:55:47 -336.971791 16.985859 BFGS: 144 19:55:47 -337.432323 17.240944 BFGS: 145 19:55:47 -337.889593 17.496712 BFGS: 146 19:55:47 -338.343856 17.749285 BFGS: 147 19:55:47 -338.794718 18.002004 BFGS: 148 19:55:47 -339.242512 18.252248 BFGS: 149 19:55:47 -339.687223 18.500611 BFGS: 150 19:55:47 -340.129142 18.747710 BFGS: 151 19:55:47 -340.567853 18.997218 BFGS: 152 19:55:47 -341.004250 19.237868 BFGS: 153 19:55:47 -341.437609 19.481148 BFGS: 154 19:55:47 -341.869129 19.716675 BFGS: 155 19:55:48 -342.298212 19.958953 BFGS: 156 19:55:48 -342.725943 20.195274 BFGS: 157 19:55:48 -343.152048 20.420695 BFGS: 158 19:55:48 -343.576367 20.646307 BFGS: 159 19:55:48 -344.000124 20.858656 BFGS: 160 19:55:48 -344.422347 21.079355 BFGS: 161 19:55:48 -344.845290 21.280425 BFGS: 162 19:55:48 -345.267725 21.489494 BFGS: 163 19:55:49 -345.691627 21.686006 BFGS: 164 19:55:49 -346.117959 21.878651 BFGS: 165 19:55:49 -346.544898 22.083619 BFGS: 166 19:55:49 -346.977194 22.249868 BFGS: 167 19:55:49 -347.413438 22.420778 BFGS: 168 19:55:49 -347.855420 22.581494 BFGS: 169 19:55:49 -348.304713 22.729828 BFGS: 170 19:55:49 -348.761875 22.874744 BFGS: 171 19:55:49 -349.229381 23.002477 BFGS: 172 19:55:49 -349.707719 23.126468 BFGS: 173 19:55:49 -350.198911 23.236691 BFGS: 174 19:55:49 -350.704409 23.332693 BFGS: 175 19:55:50 -351.226122 23.414475 BFGS: 176 19:55:50 -351.761525 23.494548 BFGS: 177 19:55:50 -352.314599 23.537076 BFGS: 178 19:55:50 -352.880555 23.570199 BFGS: 179 19:55:50 -353.452040 23.571623 BFGS: 180 19:55:50 -354.034415 23.533806 BFGS: 181 19:55:51 -354.634648 23.457760 BFGS: 182 19:55:51 -355.261827 23.330836 BFGS: 183 19:55:51 -355.924611 23.156465 BFGS: 184 19:55:51 -356.636163 23.380575 BFGS: 185 19:55:52 -357.416014 23.879026 BFGS: 186 19:55:52 -358.287173 24.427716 BFGS: 187 19:55:52 -359.281563 24.957513 BFGS: 188 19:55:52 -360.445289 25.539471 BFGS: 189 19:55:52 -361.839564 26.080207 BFGS: 190 19:55:52 -363.550384 26.659567 BFGS: 191 19:55:52 -365.704811 27.151699 BFGS: 192 19:55:52 -368.462214 27.645601 BFGS: 193 19:55:53 -372.043356 27.940952 BFGS: 194 19:55:53 -376.687480 28.131362 BFGS: 195 19:55:53 -382.652006 27.917217 BFGS: 196 19:55:53 -390.061190 27.360243 BFGS: 197 19:55:53 -398.795044 26.071741 BFGS: 198 19:55:54 -408.364690 24.089844 BFGS: 199 19:55:54 -417.990544 20.990592 BFGS: 200 19:55:54 -426.864966 16.567062 BFGS: 201 19:55:54 -433.723270 12.596311 BFGS: 202 19:55:54 -438.048580 12.314137 BFGS: 203 19:55:55 -440.904651 13.105932 BFGS: 204 19:55:55 -443.119095 12.850798 BFGS: 205 19:55:55 -445.364463 12.812569 BFGS: 206 19:55:55 -447.109937 13.046245 BFGS: 207 19:55:55 -448.343708 12.869398 BFGS: 208 19:55:56 -449.193800 12.726791 BFGS: 209 19:55:56 -449.852506 12.223671 BFGS: 210 19:55:56 -450.441840 11.985968 BFGS: 211 19:55:56 -451.042910 12.304711 BFGS: 212 19:55:56 -451.671403 12.386592 BFGS: 213 19:55:57 -452.348201 12.185893 BFGS: 214 19:55:57 -453.063450 11.816353 BFGS: 215 19:55:57 -453.828936 11.212767 BFGS: 216 19:55:57 -454.633009 10.442532 BFGS: 217 19:55:57 -455.489085 9.436451 BFGS: 218 19:55:57 -456.389613 8.204061 BFGS: 219 19:55:57 -457.361461 6.633329 BFGS: 220 19:55:58 -458.443626 6.746455 BFGS: 221 19:55:58 -459.329025 7.666875 BFGS: 222 19:55:58 -460.043805 8.251275 BFGS: 223 19:55:58 -460.552091 8.532530 BFGS: 224 19:55:58 -461.027050 8.735301 BFGS: 225 19:55:59 -461.495299 8.903348 BFGS: 226 19:55:59 -461.963331 9.050948 BFGS: 227 19:55:59 -462.433561 9.183396 BFGS: 228 19:55:59 -462.908468 9.304807 BFGS: 229 19:55:59 -463.389913 9.416306 BFGS: 230 19:55:59 -463.882267 9.523204 BFGS: 231 19:55:59 -464.389786 9.629192 BFGS: 232 19:56:00 -464.916606 9.717199 BFGS: 233 19:56:00 -465.472971 9.798770 BFGS: 234 19:56:00 -466.068324 9.873266 BFGS: 235 19:56:00 -466.714436 10.764007 BFGS: 236 19:56:00 -467.351501 11.754267 BFGS: 237 19:56:00 -467.983372 12.641396 BFGS: 238 19:56:00 -468.617577 13.432092 BFGS: 239 19:56:01 -469.263522 14.134330 BFGS: 240 19:56:01 -469.923324 14.740807 BFGS: 241 19:56:01 -470.600054 15.266750 BFGS: 242 19:56:01 -471.289729 15.715186 BFGS: 243 19:56:01 -471.997338 16.100968 BFGS: 244 19:56:02 -472.721014 16.421013 BFGS: 245 19:56:02 -473.460435 16.672577 BFGS: 246 19:56:02 -474.209257 16.881619 BFGS: 247 19:56:02 -474.972473 17.045571 BFGS: 248 19:56:02 -475.745772 17.162085 BFGS: 249 19:56:02 -476.528724 17.237718 BFGS: 250 19:56:02 -477.319136 17.268541 BFGS: 251 19:56:02 -478.115052 17.270994 BFGS: 252 19:56:03 -478.916493 17.236329 BFGS: 253 19:56:03 -479.720532 17.179473 BFGS: 254 19:56:03 -480.526337 17.086897 BFGS: 255 19:56:03 -481.331783 16.969856 BFGS: 256 19:56:03 -482.135930 16.825154 BFGS: 257 19:56:03 -482.937775 16.656368 BFGS: 258 19:56:03 -483.734464 16.463826 BFGS: 259 19:56:03 -484.525876 16.248866 BFGS: 260 19:56:03 -485.305161 16.014913 BFGS: 261 19:56:03 -486.078170 15.765083 BFGS: 262 19:56:03 -486.837523 15.493951 BFGS: 263 19:56:03 -487.586189 15.207082 BFGS: 264 19:56:03 -488.317926 14.901054 BFGS: 265 19:56:04 -489.034408 14.580856 BFGS: 266 19:56:04 -489.731182 14.238458 BFGS: 267 19:56:04 -490.407676 13.889173 BFGS: 268 19:56:04 -491.061323 13.521502 BFGS: 269 19:56:04 -491.692291 13.138463 BFGS: 270 19:56:04 -492.295323 12.738476 BFGS: 271 19:56:04 -492.870745 12.325242 BFGS: 272 19:56:04 -493.414604 11.894676 BFGS: 273 19:56:05 -493.926529 11.450311 BFGS: 274 19:56:05 -494.401537 10.988739 BFGS: 275 19:56:05 -494.840797 10.504435 BFGS: 276 19:56:05 -495.236074 10.005108 BFGS: 277 19:56:05 -495.591907 9.481218 BFGS: 278 19:56:06 -495.894803 8.929999 BFGS: 279 19:56:06 -496.154636 8.365736 BFGS: 280 19:56:06 -496.348916 8.487157 BFGS: 281 19:56:06 -496.499444 8.847107 BFGS: 282 19:56:06 -496.580591 9.358407 BFGS: 283 19:56:06 -496.610357 9.468339 BFGS: 284 19:56:07 -496.642667 9.528736 BFGS: 285 19:56:07 -496.724452 9.532368 BFGS: 286 19:56:07 -496.795421 9.460937 BFGS: 287 19:56:07 -496.886405 9.329911 BFGS: 288 19:56:07 -497.025306 9.117867 BFGS: 289 19:56:07 -497.312507 8.679015 BFGS: 290 19:56:08 -497.877650 7.784220 BFGS: 291 19:56:08 -498.675230 6.444836 BFGS: 292 19:56:08 -499.076120 5.900062 BFGS: 293 19:56:08 -499.329933 5.703953 BFGS: 294 19:56:08 -499.510123 5.677669 BFGS: 295 19:56:08 -499.636442 5.737847 BFGS: 296 19:56:09 -499.717446 5.845797 BFGS: 297 19:56:09 -499.759600 5.976076 BFGS: 298 19:56:09 -499.773424 6.029269 BFGS: 299 19:56:09 -499.790307 6.033986 BFGS: 300 19:56:09 -499.834868 5.957628 BFGS: 301 19:56:09 -499.897278 5.752639 BFGS: 302 19:56:09 -499.967033 5.433980 BFGS: 303 19:56:09 -500.019973 5.205036 BFGS: 304 19:56:09 -500.080785 5.107947 BFGS: 305 19:56:09 -500.203543 4.908784 BFGS: 306 19:56:10 -500.475741 4.523440 BFGS: 307 19:56:10 -501.112830 4.978053 BFGS: 308 19:56:10 -501.671560 5.161119 BFGS: 309 19:56:10 -502.192174 5.198504 BFGS: 310 19:56:10 -502.728721 5.157097 BFGS: 311 19:56:10 -503.289029 5.064220 BFGS: 312 19:56:10 -503.904278 4.935662 BFGS: 313 19:56:11 -504.556733 4.738214 BFGS: 314 19:56:11 -505.249195 4.498865 BFGS: 315 19:56:11 -505.942633 4.180072 BFGS: 316 19:56:11 -506.608792 3.794582 BFGS: 317 19:56:11 -507.214886 3.322777 BFGS: 318 19:56:11 -507.747976 2.769990 BFGS: 319 19:56:12 -508.197400 2.112346 BFGS: 320 19:56:12 -508.544143 1.315077 BFGS: 321 19:56:12 -508.738969 0.345235 BFGS: 322 19:56:12 -508.764361 0.318830 BFGS: 323 19:56:12 -508.776807 0.153392 BFGS: 324 19:56:12 -508.779345 0.147642 BFGS: 325 19:56:12 -508.780739 0.072158 BFGS: 326 19:56:12 -508.781030 0.035816 BFGS: 327 19:56:13 -508.781171 0.018248 BFGS: 328 19:56:13 -508.781188 0.020266 BFGS: 329 19:56:13 -508.781206 0.003905 BFGS: 330 19:56:13 -508.781206 0.001899 BFGS: 331 19:56:13 -508.781206 0.000275 BFGS: 332 19:56:13 -508.781206 0.000086 BFGS: 333 19:56:14 -508.781206 0.000010 BFGS: 334 19:56:14 -508.781206 0.000005 BFGS: 335 19:56:14 -508.781206 0.000001 BFGS: 336 19:56:14 -508.781206 0.000000 BFGS: 337 19:56:14 -508.781206 0.000000 BFGS: 338 19:56:14 -508.781206 0.000000 Minimization converged after 338 steps. Maximum force component: 1.0857795090963389e-08 eV/Angstrom Maximum stress component: 2.5715691653950056e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.38063826e-01 8.20325399e-01 2.17980848e-31] [5.61936174e-01 1.79674601e-01 0.00000000e+00] [1.79674601e-01 4.38063826e-01 1.26360773e-31] [8.20325399e-01 5.61936174e-01 0.00000000e+00] [9.38063826e-01 3.20325399e-01 5.00000000e-01] [6.19361742e-02 6.79674601e-01 5.00000000e-01] [6.79674601e-01 9.38063826e-01 5.00000000e-01] [3.20325399e-01 6.19361742e-02 5.00000000e-01] [2.53209586e-01 8.92687113e-01 1.22614227e-32] [7.46790414e-01 1.07312887e-01 0.00000000e+00] [1.07312887e-01 2.53209586e-01 0.00000000e+00] [8.92687113e-01 7.46790414e-01 0.00000000e+00] [7.53209586e-01 3.92687113e-01 5.00000000e-01] [2.46790414e-01 6.07312887e-01 5.00000000e-01] [6.07312887e-01 7.53209586e-01 5.00000000e-01] [3.92687113e-01 2.46790414e-01 5.00000000e-01] [2.16590910e-01 7.82743231e-01 0.00000000e+00] [7.83409090e-01 2.17256769e-01 5.27922367e-33] [2.17256769e-01 2.16590910e-01 2.69070110e-32] [7.82743231e-01 7.83409090e-01 0.00000000e+00] [7.16590910e-01 2.82743231e-01 5.00000000e-01] [2.83409090e-01 7.17256769e-01 5.00000000e-01] [7.17256769e-01 7.16590910e-01 5.00000000e-01] [2.82743231e-01 2.83409090e-01 5.00000000e-01] [6.39068831e-01 7.26487623e-01 1.94139193e-32] [3.60931169e-01 2.73512377e-01 2.72476060e-33] [2.73512377e-01 6.39068831e-01 0.00000000e+00] [7.26487623e-01 3.60931169e-01 0.00000000e+00] [1.39068831e-01 2.26487623e-01 5.00000000e-01] [8.60931169e-01 7.73512377e-01 5.00000000e-01] [7.73512377e-01 1.39068831e-01 5.00000000e-01] [2.26487623e-01 8.60931169e-01 5.00000000e-01]] cellpar = Cell([[8.328176434360076, -8.547598431239163e-17, -1.8564616144426213e-31], [8.547598431239106e-17, 8.32817643436005, 9.30208163849074e-18], [2.01675445670375e-31, -1.868411081637724e-18, 2.261841211036927]]) forces = [[ 1.11909892e-09 -1.81671542e-09 -2.02871785e-27] [-1.11909892e-09 1.81671542e-09 2.02871785e-27] [ 1.81671542e-09 1.11909892e-09 1.25085960e-27] [-1.81671542e-09 -1.11909892e-09 -1.24974442e-27] [ 1.11909892e-09 -1.81671542e-09 -2.02849481e-27] [-1.11909892e-09 1.81671542e-09 2.02960999e-27] [ 1.81671542e-09 1.11909892e-09 1.25130567e-27] [-1.81671542e-09 -1.11909892e-09 -1.24996746e-27] [-3.50904292e-10 2.33728800e-09 2.61061278e-27] [ 3.50904292e-10 -2.33728800e-09 -2.61061278e-27] [-2.33728800e-09 -3.50904292e-10 -3.91939387e-28] [ 2.33728800e-09 3.50904292e-10 3.91939387e-28] [-3.50904292e-10 2.33728800e-09 2.61061278e-27] [ 3.50904292e-10 -2.33728800e-09 -2.61061278e-27] [-2.33728800e-09 -3.50904292e-10 -3.91939387e-28] [ 2.33728800e-09 3.50904292e-10 3.91939387e-28] [-2.90090198e-09 -1.08577951e-08 -1.21275164e-26] [ 2.90090198e-09 1.08577951e-08 1.21275164e-26] [ 1.08577951e-08 -2.90090198e-09 -3.24013633e-27] [-1.08577951e-08 2.90090198e-09 3.24013633e-27] [-2.90090198e-09 -1.08577951e-08 -1.21275164e-26] [ 2.90090198e-09 1.08577951e-08 1.21275164e-26] [ 1.08577951e-08 -2.90090198e-09 -3.24013633e-27] [-1.08577951e-08 2.90090198e-09 3.24013633e-27] [-9.20533405e-10 9.60154496e-10 1.07243591e-27] [ 9.20533405e-10 -9.60154496e-10 -1.07243591e-27] [-9.60154496e-10 -9.20533405e-10 -1.02818149e-27] [ 9.60154496e-10 9.20533405e-10 1.03085791e-27] [-9.20533405e-10 9.60154496e-10 1.07422019e-27] [ 9.20533405e-10 -9.60154496e-10 -1.07332805e-27] [-9.60154496e-10 -9.20533405e-10 -1.02639722e-27] [ 9.60154496e-10 9.20533405e-10 1.02639722e-27]] stress = [-2.57156917e-10 -2.57156917e-10 -2.56150270e-10 -1.05009566e-27 5.23477981e-33 -1.21665683e-43] energy per atom = -15.89941269862078 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0