element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP24_1_16a_8a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8215', '4.2236399', '4.1878433', '89.1933', '83.3937', '84.6739', '0.2043295', '0.088942776', '0.57447236', '0.97819114', '0.35395728', '0.75737962', '0.04680046', '0.64753587', '0.21450843', '0.8027175', '0.22863735', '0.34421514', '0.33291893', '0.77471343', '0.62485469', '0.74138487', '0.75751151', '0.81546994', '0.3720041', '0.22221791', '0.1514872', '0.57197545', '0.1639884', '0.75055041', '0.47209035', '0.83577502', '0.23041548', '0.41954618', '0.2834376', '0.93638494', '0.59335149', '0.72603733', '0.038095454', '0.7236541', '0.94796845', '0.70319933', '0.391345', '0.047253492', '0.28581551', '0.23710695', '0.59096889', '0.90380192', '0.81236058', '0.39948492', '0.087101354', '0.87519661', '0.90170124', '0.40848631', '0.40494091', '0.92096678', '0.33754481', '0.67479818', '0.07296891', '0.647619', '0.34895939', '0.18381507', '0.28503095', '0.78757421', '0.81148042', '0.68868476', '0.54107124', '0.71048161', '0.17594135', '0.48227273', '0.29256365', '0.79812131', '0.70340176', '0.66291467', '0.91489766', '0.34989836', '0.32990743', '0.065612077'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2043295 0.08894278 0.57447236] [0.97819114 0.35395728 0.75737962] [0.04680046 0.64753587 0.21450843] [0.8027175 0.22863735 0.34421514] [0.33291893 0.77471343 0.62485469] [0.74138487 0.75751151 0.81546994] [0.3720041 0.22221791 0.1514872 ] [0.57197545 0.1639884 0.75055041] [0.47209035 0.83577502 0.23041548] [0.41954618 0.2834376 0.93638494] [0.59335149 0.72603733 0.03809545] [0.7236541 0.94796845 0.70319933] [0.391345 0.04725349 0.28581551] [0.23710695 0.59096889 0.90380192] [0.81236058 0.39948492 0.08710135] [0.87519661 0.90170124 0.40848631] [0.40494091 0.92096678 0.33754481] [0.67479818 0.07296891 0.647619 ] [0.34895939 0.18381507 0.28503095] [0.78757421 0.81148042 0.68868476] [0.54107124 0.71048161 0.17594135] [0.48227273 0.29256365 0.79812131] [0.70340176 0.66291467 0.91489766] [0.34989836 0.32990743 0.06561208]] spacegroup = 1 cell = [[2.8215, 0, 0], [1.1061855296112, 11.865548557655, 0], [1.3593879887205, 0.040348871060928, 11.737473845114]] ========================================= Step Time Energy fmax BFGS: 0 16:03:50 -124.766089 23.129223 BFGS: 1 16:03:50 -140.734694 21.871426 BFGS: 2 16:03:50 -148.583007 15.559514 BFGS: 3 16:03:50 -154.203847 17.435126 BFGS: 4 16:03:50 -160.874083 10.348802 BFGS: 5 16:03:50 -163.957243 10.452937 BFGS: 6 16:03:50 -166.285656 6.558118 BFGS: 7 16:03:51 -167.477364 4.357144 BFGS: 8 16:03:51 -168.066755 4.799954 BFGS: 9 16:03:51 -168.498984 5.085029 BFGS: 10 16:03:51 -168.879317 5.303935 BFGS: 11 16:03:51 -169.249094 5.477000 BFGS: 12 16:03:51 -169.621894 5.620927 BFGS: 13 16:03:51 -169.999164 5.755521 BFGS: 14 16:03:51 -170.380632 5.883335 BFGS: 15 16:03:51 -170.765676 6.004530 BFGS: 16 16:03:51 -171.152701 6.125353 BFGS: 17 16:03:51 -171.546815 6.243113 BFGS: 18 16:03:51 -171.949211 6.347649 BFGS: 19 16:03:52 -172.352218 6.455224 BFGS: 20 16:03:52 -172.760337 6.559533 BFGS: 21 16:03:52 -173.177051 6.663474 BFGS: 22 16:03:52 -173.606909 6.766116 BFGS: 23 16:03:52 -173.989230 6.865793 BFGS: 24 16:03:52 -174.456162 6.960403 BFGS: 25 16:03:52 -174.936578 7.052563 BFGS: 26 16:03:52 -175.447342 7.143194 BFGS: 27 16:03:52 -175.991962 7.228869 BFGS: 28 16:03:52 -176.584075 7.323692 BFGS: 29 16:03:52 -177.177796 7.413591 BFGS: 30 16:03:52 -177.794978 7.505013 BFGS: 31 16:03:52 -178.459899 7.591253 BFGS: 32 16:03:52 -179.202542 7.683665 BFGS: 33 16:03:52 -180.056218 7.767039 BFGS: 34 16:03:52 -180.841522 10.226232 BFGS: 35 16:03:52 -181.949544 10.912919 BFGS: 36 16:03:52 -183.285521 10.745266 BFGS: 37 16:03:52 -184.907387 11.134838 BFGS: 38 16:03:52 -186.870588 10.215400 BFGS: 39 16:03:52 -188.885451 10.327812 BFGS: 40 16:03:52 -191.354513 9.280719 BFGS: 41 16:03:52 -193.852912 9.439944 BFGS: 42 16:03:52 -196.218585 10.073211 BFGS: 43 16:03:52 -198.503188 9.775823 BFGS: 44 16:03:52 -200.654750 8.806783 BFGS: 45 16:03:52 -202.528631 8.881011 BFGS: 46 16:03:52 -203.984243 9.316958 BFGS: 47 16:03:53 -205.330332 11.338197 BFGS: 48 16:03:53 -206.644602 12.509939 BFGS: 49 16:03:53 -207.904228 14.344665 BFGS: 50 16:03:53 -209.110221 15.714659 BFGS: 51 16:03:53 -210.273900 16.830935 BFGS: 52 16:03:53 -211.417899 18.452244 BFGS: 53 16:03:53 -212.548830 19.329686 BFGS: 54 16:03:53 -213.663522 20.698751 BFGS: 55 16:03:53 -214.763362 21.789487 BFGS: 56 16:03:53 -215.851058 22.898508 BFGS: 57 16:03:53 -216.930132 24.062732 BFGS: 58 16:03:53 -218.001677 25.037185 BFGS: 59 16:03:53 -219.064410 26.337472 BFGS: 60 16:03:53 -220.114318 27.258355 BFGS: 61 16:03:53 -221.147067 28.478221 BFGS: 62 16:03:53 -222.159376 29.916822 BFGS: 63 16:03:53 -223.149974 31.718275 BFGS: 64 16:03:53 -224.121300 33.421277 BFGS: 65 16:03:53 -225.078830 35.050945 BFGS: 66 16:03:53 -226.028483 36.580993 BFGS: 67 16:03:53 -226.972422 38.068436 BFGS: 68 16:03:53 -227.908477 39.445556 BFGS: 69 16:03:53 -228.834568 40.755507 BFGS: 70 16:03:53 -229.744166 41.915494 BFGS: 71 16:03:53 -230.637464 42.993205 BFGS: 72 16:03:54 -231.512757 43.963079 BFGS: 73 16:03:54 -232.373669 44.812966 BFGS: 74 16:03:54 -233.224498 45.667604 BFGS: 75 16:03:54 -234.068841 46.381004 BFGS: 76 16:03:54 -234.909113 47.155708 BFGS: 77 16:03:54 -235.744531 47.787512 BFGS: 78 16:03:54 -236.574985 48.490962 BFGS: 79 16:03:54 -237.398463 49.048726 BFGS: 80 16:03:54 -238.214234 49.669311 BFGS: 81 16:03:54 -239.020959 50.162320 BFGS: 82 16:03:54 -239.820301 50.677765 BFGS: 83 16:03:54 -240.613480 51.150232 BFGS: 84 16:03:55 -241.402487 51.542445 BFGS: 85 16:03:55 -242.189773 51.990109 BFGS: 86 16:03:55 -242.975116 52.315159 BFGS: 87 16:03:55 -243.760274 52.686482 BFGS: 88 16:03:55 -244.540584 52.850775 BFGS: 89 16:03:55 -245.321062 53.171011 BFGS: 90 16:03:55 -246.098610 53.359973 BFGS: 91 16:03:55 -246.876365 53.893183 BFGS: 92 16:03:55 -247.652595 55.232389 BFGS: 93 16:03:55 -248.429742 56.700397 BFGS: 94 16:03:55 -249.206016 58.058046 BFGS: 95 16:03:55 -249.983476 59.514130 BFGS: 96 16:03:55 -250.760244 60.890237 BFGS: 97 16:03:55 -251.538408 62.351498 BFGS: 98 16:03:55 -252.316058 63.730177 BFGS: 99 16:03:55 -253.094547 65.143687 BFGS: 100 16:03:55 -253.872536 66.556302 BFGS: 101 16:03:55 -254.650563 67.905517 BFGS: 102 16:03:56 -255.428284 69.374298 BFGS: 103 16:03:56 -256.205789 70.594773 BFGS: 104 16:03:56 -256.983224 72.060684 BFGS: 105 16:03:56 -257.759700 73.301312 BFGS: 106 16:03:56 -258.536251 74.635225 BFGS: 107 16:03:57 -259.312579 75.808574 BFGS: 108 16:03:57 -260.087312 77.104073 BFGS: 109 16:03:57 -260.864286 78.082907 BFGS: 110 16:03:57 -261.637032 79.320792 BFGS: 111 16:03:58 -262.413247 80.213902 BFGS: 112 16:03:58 -263.185469 81.213958 BFGS: 113 16:03:58 -263.959830 82.096665 BFGS: 114 16:03:58 -264.732104 82.849911 BFGS: 115 16:03:58 -265.504962 83.667461 BFGS: 116 16:03:59 -266.277563 84.243844 BFGS: 117 16:03:59 -267.049577 84.954344 BFGS: 118 16:03:59 -267.822899 85.410401 BFGS: 119 16:03:59 -268.594913 86.009078 BFGS: 120 16:03:59 -269.369439 86.406618 BFGS: 121 16:03:59 -270.145094 86.875100 BFGS: 122 16:04:00 -270.922448 87.318736 BFGS: 123 16:04:00 -271.704133 87.621557 BFGS: 124 16:04:00 -272.487367 88.054046 BFGS: 125 16:04:00 -273.275225 88.278911 BFGS: 126 16:04:00 -274.066422 88.645295 BFGS: 127 16:04:00 -274.859966 88.693575 BFGS: 128 16:04:01 -275.656947 89.049073 BFGS: 129 16:04:01 -276.455886 88.757808 BFGS: 130 16:04:01 -277.260630 89.068051 BFGS: 131 16:04:01 -278.069954 88.614303 BFGS: 132 16:04:01 -278.889547 88.599024 BFGS: 133 16:04:02 -279.720608 88.179598 BFGS: 134 16:04:02 -280.568940 87.801085 BFGS: 135 16:04:02 -281.435180 87.453975 BFGS: 136 16:04:02 -282.328925 86.785603 BFGS: 137 16:04:02 -283.245741 86.366027 BFGS: 138 16:04:03 -284.194313 85.582517 BFGS: 139 16:04:03 -285.162389 84.941380 BFGS: 140 16:04:03 -286.155747 84.055836 BFGS: 141 16:04:03 -287.160629 83.146534 BFGS: 142 16:04:03 -288.184629 82.119772 BFGS: 143 16:04:04 -289.214602 80.906645 BFGS: 144 16:04:04 -290.262018 79.752144 BFGS: 145 16:04:04 -291.309901 78.301954 BFGS: 146 16:04:04 -292.374872 76.835306 BFGS: 147 16:04:04 -293.439646 75.501262 BFGS: 148 16:04:05 -294.517426 73.742880 BFGS: 149 16:04:05 -295.608693 72.235237 BFGS: 150 16:04:05 -296.718301 70.559724 BFGS: 151 16:04:05 -297.843459 68.799468 BFGS: 152 16:04:05 -299.001345 67.240808 BFGS: 153 16:04:06 -300.172262 65.184528 BFGS: 154 16:04:06 -301.394636 63.540182 BFGS: 155 16:04:06 -302.625021 61.425911 BFGS: 156 16:04:06 -303.845800 59.562679 BFGS: 157 16:04:06 -305.027623 57.442863 BFGS: 158 16:04:07 -306.145773 55.276144 BFGS: 159 16:04:07 -307.222377 53.094491 BFGS: 160 16:04:07 -308.283625 50.743731 BFGS: 161 16:04:07 -309.352004 48.606448 BFGS: 162 16:04:07 -310.419664 46.877608 BFGS: 163 16:04:07 -311.495764 48.626650 BFGS: 164 16:04:08 -312.573090 50.276656 BFGS: 165 16:04:08 -313.659936 51.893245 BFGS: 166 16:04:08 -314.754710 53.477935 BFGS: 167 16:04:08 -315.861727 55.013171 BFGS: 168 16:04:08 -316.979435 56.565424 BFGS: 169 16:04:09 -318.103701 58.073541 BFGS: 170 16:04:09 -319.234488 59.601462 BFGS: 171 16:04:09 -320.359428 61.063542 BFGS: 172 16:04:09 -321.483225 62.512632 BFGS: 173 16:04:09 -322.589741 63.870660 BFGS: 174 16:04:10 -323.704402 65.131496 BFGS: 175 16:04:10 -324.824579 66.330300 BFGS: 176 16:04:10 -325.958234 67.434865 BFGS: 177 16:04:10 -327.096573 68.489318 BFGS: 178 16:04:11 -328.233855 69.482540 BFGS: 179 16:04:11 -329.373396 70.422544 BFGS: 180 16:04:11 -330.511159 71.353180 BFGS: 181 16:04:12 -331.652200 72.240244 BFGS: 182 16:04:12 -332.797501 73.114977 BFGS: 183 16:04:12 -333.943295 73.978739 BFGS: 184 16:04:12 -335.092226 74.832642 BFGS: 185 16:04:12 -336.239908 75.684133 BFGS: 186 16:04:12 -337.389888 76.522678 BFGS: 187 16:04:13 -338.539137 77.348052 BFGS: 188 16:04:13 -339.689806 78.147739 BFGS: 189 16:04:13 -340.842001 78.907501 BFGS: 190 16:04:13 -341.991120 79.656418 BFGS: 191 16:04:13 -343.144819 80.320185 BFGS: 192 16:04:13 -344.292306 81.002354 BFGS: 193 16:04:13 -345.443188 81.604146 BFGS: 194 16:04:14 -346.591009 82.223294 BFGS: 195 16:04:14 -347.739672 82.791842 BFGS: 196 16:04:14 -348.883922 83.396267 BFGS: 197 16:04:14 -350.030242 83.953439 BFGS: 198 16:04:14 -351.167719 84.553749 BFGS: 199 16:04:15 -352.310588 85.107752 BFGS: 200 16:04:15 -353.445209 85.687215 BFGS: 201 16:04:15 -354.585376 86.241123 BFGS: 202 16:04:15 -355.722909 86.787413 BFGS: 203 16:04:15 -356.863389 87.339868 BFGS: 204 16:04:15 -358.007357 87.860139 BFGS: 205 16:04:15 -359.153269 88.398985 BFGS: 206 16:04:15 -360.300311 88.912108 BFGS: 207 16:04:15 -361.450808 89.446817 BFGS: 208 16:04:15 -362.601508 89.955447 BFGS: 209 16:04:16 -363.757244 90.472375 BFGS: 210 16:04:16 -364.913512 90.975156 BFGS: 211 16:04:16 -366.075822 92.432377 BFGS: 212 16:04:16 -367.240622 94.841056 BFGS: 213 16:04:16 -368.409661 97.289645 BFGS: 214 16:04:17 -369.585526 99.341316 BFGS: 215 16:04:17 -370.762396 101.518389 BFGS: 216 16:04:17 -371.947424 103.052058 BFGS: 217 16:04:17 -373.129430 104.961601 BFGS: 218 16:04:17 -374.323761 106.010818 BFGS: 219 16:04:17 -375.520876 107.589025 BFGS: 220 16:04:18 -376.734730 108.474956 BFGS: 221 16:04:18 -377.967216 109.280606 BFGS: 222 16:04:18 -379.215274 110.670438 BFGS: 223 16:04:18 -380.502871 110.670845 BFGS: 224 16:04:19 -381.817159 111.804182 BFGS: 225 16:04:19 -383.169482 111.995065 BFGS: 226 16:04:19 -384.548091 112.198494 BFGS: 227 16:04:19 -385.965471 112.443864 BFGS: 228 16:04:19 -387.402884 112.343431 BFGS: 229 16:04:20 -388.866164 112.060864 BFGS: 230 16:04:20 -390.343854 111.739972 BFGS: 231 16:04:20 -391.833132 110.974811 BFGS: 232 16:04:20 -393.343660 110.321321 BFGS: 233 16:04:20 -394.857505 109.196339 BFGS: 234 16:04:20 -396.396791 108.275096 BFGS: 235 16:04:20 -397.937213 106.707593 BFGS: 236 16:04:20 -399.501792 105.706849 BFGS: 237 16:04:20 -401.071282 103.841604 BFGS: 238 16:04:20 -402.654407 102.533542 BFGS: 239 16:04:21 -404.252907 100.761339 BFGS: 240 16:04:21 -405.855076 99.136047 BFGS: 241 16:04:21 -407.478451 97.393057 BFGS: 242 16:04:21 -409.104387 98.723719 BFGS: 243 16:04:21 -410.748373 100.169059 BFGS: 244 16:04:21 -412.409814 101.434178 BFGS: 245 16:04:21 -414.089013 103.029521 BFGS: 246 16:04:21 -415.789269 103.967541 BFGS: 247 16:04:21 -417.515620 105.277698 BFGS: 248 16:04:21 -419.254101 106.025705 BFGS: 249 16:04:22 -421.026810 106.988384 BFGS: 250 16:04:22 -422.813325 107.491916 BFGS: 251 16:04:22 -424.620812 108.064551 BFGS: 252 16:04:22 -426.455327 108.466866 BFGS: 253 16:04:22 -428.311626 108.545888 BFGS: 254 16:04:22 -430.192216 108.913047 BFGS: 255 16:04:22 -432.099875 108.456475 BFGS: 256 16:04:22 -434.013366 108.857395 BFGS: 257 16:04:22 -435.960592 108.046930 BFGS: 258 16:04:22 -437.907178 107.936522 BFGS: 259 16:04:22 -439.870386 107.457395 BFGS: 260 16:04:22 -441.843397 106.559554 BFGS: 261 16:04:23 -443.821084 106.295656 BFGS: 262 16:04:23 -445.808493 105.020992 BFGS: 263 16:04:23 -447.798920 104.618968 BFGS: 264 16:04:23 -449.801898 103.430123 BFGS: 265 16:04:23 -451.807905 102.562790 BFGS: 266 16:04:23 -453.837870 101.560850 BFGS: 267 16:04:23 -455.864582 100.356258 BFGS: 268 16:04:23 -457.925959 99.399244 BFGS: 269 16:04:23 -460.001437 98.103593 BFGS: 270 16:04:24 -462.116873 97.047327 BFGS: 271 16:04:24 -464.264593 95.656590 BFGS: 272 16:04:24 -466.455691 94.564269 BFGS: 273 16:04:24 -468.683771 93.122023 BFGS: 274 16:04:24 -470.968725 91.752036 BFGS: 275 16:04:24 -473.314913 90.375460 BFGS: 276 16:04:24 -475.729528 88.737622 BFGS: 277 16:04:24 -478.257177 87.025676 BFGS: 278 16:04:24 -480.807421 85.843029 BFGS: 279 16:04:24 -483.516180 85.901193 BFGS: 280 16:04:24 -486.275949 86.046083 BFGS: 281 16:04:25 -489.031097 86.419346 BFGS: 282 16:04:25 -491.788201 86.470557 BFGS: 283 16:04:25 -494.505080 86.565675 BFGS: 284 16:04:25 -497.244481 86.308598 BFGS: 285 16:04:25 -499.931713 86.324839 BFGS: 286 16:04:25 -502.644448 85.912656 BFGS: 287 16:04:25 -505.330620 85.677453 BFGS: 288 16:04:25 -508.043500 85.181214 BFGS: 289 16:04:25 -510.747312 84.648569 BFGS: 290 16:04:25 -513.492913 83.979533 BFGS: 291 16:04:26 -516.247524 83.157415 BFGS: 292 16:04:26 -519.075592 82.108748 BFGS: 293 16:04:26 -521.913244 81.026615 BFGS: 294 16:04:26 -524.873386 79.494734 BFGS: 295 16:04:26 -527.846316 77.995684 BFGS: 296 16:04:26 -530.940871 76.177210 BFGS: 297 16:04:26 -534.086726 74.094852 BFGS: 298 16:04:26 -537.316918 72.059746 BFGS: 299 16:04:26 -540.588075 69.639032 BFGS: 300 16:04:26 -543.882163 67.506988 BFGS: 301 16:04:26 -547.183574 65.105963 BFGS: 302 16:04:27 -550.488221 62.936346 BFGS: 303 16:04:27 -553.773754 60.778772 BFGS: 304 16:04:27 -557.043724 58.713990 BFGS: 305 16:04:27 -560.277625 56.779119 BFGS: 306 16:04:27 -563.488767 54.859245 BFGS: 307 16:04:27 -566.637260 53.078414 BFGS: 308 16:04:27 -569.764353 51.247486 BFGS: 309 16:04:27 -572.799937 49.544669 BFGS: 310 16:04:27 -575.855123 47.759284 BFGS: 311 16:04:27 -578.816470 46.064069 BFGS: 312 16:04:27 -581.804203 44.380382 BFGS: 313 16:04:27 -584.783269 42.686219 BFGS: 314 16:04:27 -587.690485 41.155138 BFGS: 315 16:04:28 -590.722097 39.572545 BFGS: 316 16:04:28 -593.658954 38.142780 BFGS: 317 16:04:28 -596.708312 36.700521 BFGS: 318 16:04:28 -599.705681 35.357342 BFGS: 319 16:04:28 -602.751228 34.469209 BFGS: 320 16:04:28 -605.820643 33.688633 BFGS: 321 16:04:28 -608.827583 33.157567 BFGS: 322 16:04:28 -611.911167 31.792710 BFGS: 323 16:04:28 -614.787023 30.862505 BFGS: 324 16:04:28 -617.674180 29.247567 BFGS: 325 16:04:28 -620.348921 27.745145 BFGS: 326 16:04:29 -622.921487 26.029686 BFGS: 327 16:04:29 -625.366074 24.710795 BFGS: 328 16:04:29 -627.673240 23.440334 BFGS: 329 16:04:29 -629.904728 22.358222 BFGS: 330 16:04:29 -632.011800 20.848289 BFGS: 331 16:04:29 -634.046711 19.595457 BFGS: 332 16:04:29 -635.955023 17.749670 BFGS: 333 16:04:29 -637.811210 16.589599 BFGS: 334 16:04:29 -639.539247 14.969031 BFGS: 335 16:04:29 -641.261291 14.582172 BFGS: 336 16:04:29 -642.935401 14.180089 BFGS: 337 16:04:30 -644.584702 14.277819 BFGS: 338 16:04:30 -646.219745 13.955512 BFGS: 339 16:04:30 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16:06:14 -751.260789 6.798993 BFGS: 686 16:06:15 -751.294375 6.844807 BFGS: 687 16:06:15 -751.328146 6.879324 BFGS: 688 16:06:15 -751.361513 6.900375 BFGS: 689 16:06:15 -751.394438 6.912116 BFGS: 690 16:06:16 -751.426791 6.914359 BFGS: 691 16:06:16 -751.458372 6.909939 BFGS: 692 16:06:16 -751.489050 6.898505 BFGS: 693 16:06:17 -751.518769 6.882990 BFGS: 694 16:06:17 -751.547301 6.864229 BFGS: 695 16:06:17 -751.574690 6.842684 BFGS: 696 16:06:18 -751.600900 6.819129 BFGS: 697 16:06:18 -751.625935 6.795614 BFGS: 698 16:06:19 -751.649635 6.772403 BFGS: 699 16:06:19 -751.672284 6.748352 BFGS: 700 16:06:19 -751.693636 6.726823 BFGS: 701 16:06:20 -751.714019 6.731870 BFGS: 702 16:06:20 -751.733410 6.747844 BFGS: 703 16:06:20 -751.752091 6.749905 BFGS: 704 16:06:21 -751.770154 6.730230 BFGS: 705 16:06:21 -751.787965 6.697730 BFGS: 706 16:06:22 -751.805572 6.640806 BFGS: 707 16:06:22 -751.823576 6.608129 BFGS: 708 16:06:22 -751.842085 6.597531 BFGS: 709 16:06:22 -751.861632 6.584466 BFGS: 710 16:06:23 -751.882291 6.573038 BFGS: 711 16:06:23 -751.904924 6.556863 BFGS: 712 16:06:23 -751.929180 6.540498 BFGS: 713 16:06:23 -751.955943 6.512723 BFGS: 714 16:06:24 -751.983845 6.475936 BFGS: 715 16:06:24 -752.015007 6.415651 BFGS: 716 16:06:24 -752.045973 6.337433 BFGS: 717 16:06:25 -752.077728 6.243121 BFGS: 718 16:06:25 -752.105905 6.145827 BFGS: 719 16:06:25 -752.133944 6.047178 BFGS: 720 16:06:26 -752.160323 5.948179 BFGS: 721 16:06:26 -752.187089 5.850640 BFGS: 722 16:06:26 -752.212983 5.752765 BFGS: 723 16:06:27 -752.239222 5.657839 BFGS: 724 16:06:27 -752.264984 5.562828 BFGS: 725 16:06:27 -752.290956 5.505131 BFGS: 726 16:06:27 -752.316654 5.446447 BFGS: 727 16:06:28 -752.342580 5.390519 BFGS: 728 16:06:28 -752.368305 5.334673 BFGS: 729 16:06:28 -752.394207 5.280825 BFGS: 730 16:06:29 -752.419953 5.227384 BFGS: 731 16:06:29 -752.445866 5.176319 BFGS: 732 16:06:29 -752.471576 5.125057 BFGS: 733 16:06:29 -752.497535 5.074379 BFGS: 734 16:06:30 -752.523257 5.025422 BFGS: 735 16:06:30 -752.549230 4.975384 BFGS: 736 16:06:30 -752.574989 4.928288 BFGS: 737 16:06:31 -752.600948 4.879991 BFGS: 738 16:06:31 -752.626617 4.835058 BFGS: 739 16:06:31 -752.652237 4.789139 BFGS: 740 16:06:31 -752.677702 4.745548 BFGS: 741 16:06:32 -752.703059 4.701327 BFGS: 742 16:06:32 -752.728216 4.659659 BFGS: 743 16:06:32 -752.753285 4.617431 BFGS: 744 16:06:32 -752.778109 4.577016 BFGS: 745 16:06:33 -752.802822 4.536565 BFGS: 746 16:06:33 -752.827233 4.497424 BFGS: 747 16:06:33 -752.851512 4.459028 BFGS: 748 16:06:33 -752.875409 4.420765 BFGS: 749 16:06:33 -752.899167 4.384366 BFGS: 750 16:06:33 -752.922401 4.348332 BFGS: 751 16:06:33 -752.945384 4.313602 BFGS: 752 16:06:33 -752.967807 4.277424 BFGS: 753 16:06:33 -752.989866 4.244942 BFGS: 754 16:06:33 -753.011216 4.208406 BFGS: 755 16:06:33 -753.032098 4.177824 BFGS: 756 16:06:33 -753.052101 4.140562 BFGS: 757 16:06:33 -753.071521 4.111674 BFGS: 758 16:06:33 -753.089882 4.072912 BFGS: 759 16:06:34 -753.107545 4.045299 BFGS: 760 16:06:34 -753.123953 4.002121 BFGS: 761 16:06:34 -753.139581 3.976965 BFGS: 762 16:06:34 -753.153882 3.970160 BFGS: 763 16:06:34 -753.167348 3.995744 BFGS: 764 16:06:34 -753.179474 4.006658 BFGS: 765 16:06:34 -753.190898 4.026434 BFGS: 766 16:06:34 -753.201160 4.027311 BFGS: 767 16:06:34 -753.211120 4.038415 BFGS: 768 16:06:34 -753.220449 4.027163 BFGS: 769 16:06:34 -753.230487 4.023454 BFGS: 770 16:06:35 -753.240800 3.996313 BFGS: 771 16:06:35 -753.253446 3.970079 BFGS: 772 16:06:35 -753.267018 3.924466 BFGS: 773 16:06:35 -753.284413 3.870330 BFGS: 774 16:06:35 -753.301861 3.793316 BFGS: 775 16:06:35 -753.322062 3.718645 BFGS: 776 16:06:35 -753.342768 3.619836 BFGS: 777 16:06:35 -753.368924 3.518021 BFGS: 778 16:06:35 -753.390564 3.522135 BFGS: 779 16:06:35 -753.416314 3.527530 BFGS: 780 16:06:35 -753.438610 3.518145 BFGS: 781 16:06:35 -753.462557 3.496090 BFGS: 782 16:06:36 -753.484794 3.470567 BFGS: 783 16:06:36 -753.507788 3.436783 BFGS: 784 16:06:36 -753.529623 3.402471 BFGS: 785 16:06:36 -753.551919 3.362981 BFGS: 786 16:06:36 -753.573396 3.323925 BFGS: 787 16:06:36 -753.595234 3.281553 BFGS: 788 16:06:36 -753.616344 3.239216 BFGS: 789 16:06:36 -753.637833 3.195200 BFGS: 790 16:06:36 -753.658509 3.150553 BFGS: 791 16:06:36 -753.679626 3.105515 BFGS: 792 16:06:36 -753.699739 3.059540 BFGS: 793 16:06:37 -753.720580 3.014264 BFGS: 794 16:06:37 -753.739938 2.968944 BFGS: 795 16:06:37 -753.760421 2.925799 BFGS: 796 16:06:37 -753.778860 2.876311 BFGS: 797 16:06:37 -753.799177 2.832010 BFGS: 798 16:06:37 -753.816743 2.783892 BFGS: 799 16:06:37 -753.836240 2.740021 BFGS: 800 16:06:37 -753.853323 2.692335 BFGS: 801 16:06:37 -753.871531 2.648160 BFGS: 802 16:06:37 -753.888064 2.602893 BFGS: 803 16:06:37 -753.905062 2.558691 BFGS: 804 16:06:37 -753.920849 2.513510 BFGS: 805 16:06:38 -753.936689 2.470975 BFGS: 806 16:06:38 -753.951500 2.426743 BFGS: 807 16:06:38 -753.966206 2.385099 BFGS: 808 16:06:38 -753.979879 2.342178 BFGS: 809 16:06:38 -753.993415 2.303859 BFGS: 810 16:06:38 -754.005812 2.262705 BFGS: 811 16:06:38 -754.018102 2.222824 BFGS: 812 16:06:38 -754.029098 2.185432 BFGS: 813 16:06:38 -754.040087 2.146771 BFGS: 814 16:06:38 -754.049533 2.111852 BFGS: 815 16:06:38 -754.059265 2.075009 BFGS: 816 16:06:38 -754.067042 2.041447 BFGS: 817 16:06:38 -754.075226 2.007575 BFGS: 818 16:06:39 -754.081514 1.975020 BFGS: 819 16:06:39 -754.087825 1.946102 BFGS: 820 16:06:39 -754.092652 1.914742 BFGS: 821 16:06:39 -754.097112 1.950817 BFGS: 822 16:06:39 -754.100372 2.029808 BFGS: 823 16:06:39 -754.103084 2.126381 BFGS: 824 16:06:39 -754.104824 2.198667 BFGS: 825 16:06:39 -754.106019 2.297966 BFGS: 826 16:06:39 -754.106777 2.347755 BFGS: 827 16:06:39 -754.107855 2.403791 BFGS: 828 16:06:39 -754.110651 2.460944 BFGS: 829 16:06:39 -754.114553 2.519141 BFGS: 830 16:06:40 -754.120848 2.544453 BFGS: 831 16:06:40 -754.128200 2.568474 BFGS: 832 16:06:40 -754.137025 2.499895 BFGS: 833 16:06:40 -754.151942 2.418182 BFGS: 834 16:06:40 -754.168495 2.291968 BFGS: 835 16:06:40 -754.187008 2.318037 BFGS: 836 16:06:40 -754.206121 2.388185 BFGS: 837 16:06:40 -754.224029 2.407635 BFGS: 838 16:06:40 -754.242012 2.413839 BFGS: 839 16:06:40 -754.259241 2.396466 BFGS: 840 16:06:40 -754.277297 2.373655 BFGS: 841 16:06:40 -754.294966 2.337078 BFGS: 842 16:06:41 -754.313740 2.293734 BFGS: 843 16:06:41 -754.332290 2.246771 BFGS: 844 16:06:41 -754.352033 2.193180 BFGS: 845 16:06:41 -754.371647 2.138583 BFGS: 846 16:06:41 -754.392709 2.079046 BFGS: 847 16:06:41 -754.413219 2.049469 BFGS: 848 16:06:41 -754.435917 2.123187 BFGS: 849 16:06:41 -754.457100 2.184936 BFGS: 850 16:06:41 -754.480783 2.253447 BFGS: 851 16:06:41 -754.501971 2.308490 BFGS: 852 16:06:41 -754.526809 2.373597 BFGS: 853 16:06:41 -754.547416 2.421536 BFGS: 854 16:06:42 -754.571410 2.478231 BFGS: 855 16:06:42 -754.591637 2.520566 BFGS: 856 16:06:42 -754.615223 2.571168 BFGS: 857 16:06:42 -754.633992 2.604820 BFGS: 858 16:06:42 -754.656342 2.648058 BFGS: 859 16:06:42 -754.672786 2.673625 BFGS: 860 16:06:42 -754.692630 2.710169 BFGS: 861 16:06:42 -754.706859 2.727992 BFGS: 862 16:06:42 -754.723080 2.753767 BFGS: 863 16:06:42 -754.735222 2.762960 BFGS: 864 16:06:42 -754.748376 2.774983 BFGS: 865 16:06:42 -754.758450 2.767556 BFGS: 866 16:06:43 -754.769547 2.745724 BFGS: 867 16:06:43 -754.776835 2.701223 BFGS: 868 16:06:43 -754.782743 2.637859 BFGS: 869 16:06:43 -754.787618 2.587976 BFGS: 870 16:06:43 -754.791985 2.509487 BFGS: 871 16:06:43 -754.795859 2.428188 BFGS: 872 16:06:43 -754.799244 2.365348 BFGS: 873 16:06:43 -754.802045 2.288685 BFGS: 874 16:06:43 -754.804180 2.272195 BFGS: 875 16:06:43 -754.805814 2.256417 BFGS: 876 16:06:43 -754.808390 2.217929 BFGS: 877 16:06:43 -754.811661 2.179758 BFGS: 878 16:06:44 -754.815858 2.214956 BFGS: 879 16:06:44 -754.820716 2.255793 BFGS: 880 16:06:44 -754.825899 2.281872 BFGS: 881 16:06:44 -754.831781 2.292281 BFGS: 882 16:06:44 -754.838766 2.282528 BFGS: 883 16:06:44 -754.846483 2.263326 BFGS: 884 16:06:44 -754.855091 2.228142 BFGS: 885 16:06:44 -754.863734 2.187425 BFGS: 886 16:06:44 -754.872896 2.151323 BFGS: 887 16:06:45 -754.882011 2.113684 BFGS: 888 16:06:45 -754.891520 2.069319 BFGS: 889 16:06:45 -754.900879 2.022188 BFGS: 890 16:06:46 -754.910516 1.969883 BFGS: 891 16:06:46 -754.919868 1.917515 BFGS: 892 16:06:46 -754.929527 1.858444 BFGS: 893 16:06:46 -754.938686 1.802210 BFGS: 894 16:06:47 -754.948232 1.738305 BFGS: 895 16:06:47 -754.957066 1.682792 BFGS: 896 16:06:47 -754.966261 1.617052 BFGS: 897 16:06:48 -754.974789 1.556443 BFGS: 898 16:06:48 -754.983537 1.489634 BFGS: 899 16:06:48 -754.991695 1.426519 BFGS: 900 16:06:48 -754.999919 1.359335 BFGS: 901 16:06:49 -755.007606 1.295904 BFGS: 902 16:06:49 -755.015277 1.228126 BFGS: 903 16:06:49 -755.022433 1.163645 BFGS: 904 16:06:49 -755.029480 1.096511 BFGS: 905 16:06:50 -755.036018 1.033167 BFGS: 906 16:06:50 -755.042430 0.966544 BFGS: 907 16:06:50 -755.048307 0.903490 BFGS: 908 16:06:50 -755.054036 0.837961 BFGS: 909 16:06:51 -755.059217 0.775814 BFGS: 910 16:06:51 -755.064238 0.711723 BFGS: 911 16:06:51 -755.068683 0.652400 BFGS: 912 16:06:52 -755.072986 0.589252 BFGS: 913 16:06:52 -755.076698 0.532815 BFGS: 914 16:06:52 -755.080258 0.471314 BFGS: 915 16:06:53 -755.083272 0.416082 BFGS: 916 16:06:53 -755.086070 0.359835 BFGS: 917 16:06:53 -755.088396 0.307433 BFGS: 918 16:06:53 -755.090468 0.253793 BFGS: 919 16:06:54 -755.092108 0.212519 BFGS: 920 16:06:54 -755.093482 0.188894 BFGS: 921 16:06:54 -755.094469 0.161793 BFGS: 922 16:06:55 -755.095202 0.136036 BFGS: 923 16:06:55 -755.095606 0.104912 BFGS: 924 16:06:55 -755.095807 0.084075 BFGS: 925 16:06:56 -755.095895 0.085626 BFGS: 926 16:06:56 -755.096037 0.076190 BFGS: 927 16:06:57 -755.096152 0.052242 BFGS: 928 16:06:57 -755.096175 0.040417 BFGS: 929 16:06:57 -755.096207 0.026843 BFGS: 930 16:06:58 -755.096230 0.017966 BFGS: 931 16:06:58 -755.096244 0.009994 BFGS: 932 16:06:58 -755.096248 0.011782 BFGS: 933 16:06:59 -755.096251 0.012612 BFGS: 934 16:06:59 -755.096253 0.009648 BFGS: 935 16:06:59 -755.096254 0.009209 BFGS: 936 16:07:00 -755.096254 0.005147 BFGS: 937 16:07:00 -755.096255 0.004542 BFGS: 938 16:07:00 -755.096255 0.004002 BFGS: 939 16:07:00 -755.096255 0.003122 BFGS: 940 16:07:01 -755.096255 0.001849 BFGS: 941 16:07:01 -755.096255 0.000977 BFGS: 942 16:07:02 -755.096255 0.000734 BFGS: 943 16:07:02 -755.096255 0.000611 BFGS: 944 16:07:02 -755.096255 0.000222 BFGS: 945 16:07:02 -755.096255 0.000194 BFGS: 946 16:07:02 -755.096255 0.000122 BFGS: 947 16:07:03 -755.096255 0.000071 BFGS: 948 16:07:03 -755.096255 0.000046 BFGS: 949 16:07:03 -755.096255 0.000039 BFGS: 950 16:07:04 -755.096255 0.000025 BFGS: 951 16:07:04 -755.096255 0.000007 BFGS: 952 16:07:04 -755.096255 0.000005 BFGS: 953 16:07:05 -755.096255 0.000004 BFGS: 954 16:07:05 -755.096255 0.000003 BFGS: 955 16:07:05 -755.096255 0.000002 BFGS: 956 16:07:06 -755.096255 0.000001 BFGS: 957 16:07:06 -755.096255 0.000001 BFGS: 958 16:07:07 -755.096255 0.000001 BFGS: 959 16:07:07 -755.096255 0.000001 BFGS: 960 16:07:07 -755.096255 0.000000 BFGS: 961 16:07:07 -755.096255 0.000000 BFGS: 962 16:07:07 -755.096255 0.000000 BFGS: 963 16:07:07 -755.096255 0.000000 BFGS: 964 16:07:08 -755.096255 0.000000 BFGS: 965 16:07:08 -755.096255 0.000000 BFGS: 966 16:07:08 -755.096255 0.000000 BFGS: 967 16:07:08 -755.096255 0.000000 BFGS: 968 16:07:08 -755.096255 0.000000 BFGS: 969 16:07:08 -755.096255 0.000000 BFGS: 970 16:07:08 -755.096255 0.000000 BFGS: 971 16:07:08 -755.096255 0.000000 BFGS: 972 16:07:08 -755.096255 0.000000 BFGS: 973 16:07:08 -755.096255 0.000000 BFGS: 974 16:07:09 -755.096255 0.000000 BFGS: 975 16:07:09 -755.096255 0.000000 BFGS: 976 16:07:09 -755.096255 0.000000 BFGS: 977 16:07:10 -755.096255 0.000000 BFGS: 978 16:07:10 -755.096255 0.000000 BFGS: 979 16:07:10 -755.096255 0.000000 BFGS: 980 16:07:11 -755.096255 0.000000 BFGS: 981 16:07:11 -755.096255 0.000000 BFGS: 982 16:07:11 -755.096255 0.000000 BFGS: 983 16:07:12 -755.096255 0.000000 Minimization converged after 983 steps. Maximum force component: 1.3954339788280897e-08 eV/Angstrom Maximum stress component: 2.6047600233621766e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.32233218 0.03710053 0.53911284] [0.76338392 0.35521607 0.9751249 ] [0.48368274 0.66620909 0.84552027] [0.89612014 0.06826642 0.42270279] [0.7043292 0.89293545 0.63095371] [0.54987275 0.94534232 0.99227349] [0.9484927 0.85020799 0.09989925] [0.74850154 0.12841585 0.77808944] [0.6307482 0.61297523 0.49815549] [0.68005334 0.16219402 0.94876401] [0.15080533 0.07340408 0.91847008] [0.33619683 0.17845883 0.65274183] [0.73473567 0.62437946 0.30158479] [0.28781017 0.43858679 0.00964311] [0.87808958 0.56444577 0.95494328] [0.82811638 0.10648961 0.59693351] [0.33337971 0.82339311 0.30331035] [0.03339249 0.40907754 0.48896924] [0.06524462 0.13047732 0.14666475] [0.09975617 0.88082057 0.8279849 ] [0.33469375 0.63423573 0.11152489] [0.37376288 0.3728708 0.7720217 ] [0.09245213 0.68717012 0.64894252] [0.59193754 0.31255728 0.27535887]] cellpar = Cell([[1.8984886064076953, -1.0926775795628634, 0.09929163906796394], [2.1847581533633393, 6.085760809439438, 0.9870405454167189], [1.9290001839782966, 1.7248866858591752, 6.310613858249532]]) forces = [[-1.93471295e-09 -3.84654272e-09 1.86833103e-09] [ 3.11918306e-09 9.22547363e-10 -3.09029027e-09] [-4.31181169e-10 2.04611029e-09 -4.20119227e-09] [ 1.21779960e-09 -8.90960268e-10 1.94737704e-09] [ 1.03458261e-09 8.28964711e-09 -6.18156880e-09] [ 9.79999527e-10 3.79463643e-10 -5.88274702e-09] [-1.24143364e-09 7.12104153e-10 -6.60075175e-09] [-3.32059075e-09 1.98252715e-10 -3.49567096e-09] [ 6.87194418e-09 5.74513396e-09 3.33019557e-09] [ 4.48445596e-09 2.25262098e-09 -7.45048649e-09] [ 3.20665289e-09 1.42722455e-09 1.39543398e-08] [ 8.99674411e-09 5.13057584e-09 -3.22554147e-09] [-9.99833919e-10 4.31046472e-09 3.30810025e-09] [-2.84696396e-09 1.78199299e-09 5.81226475e-09] [ 3.69099676e-09 5.53728828e-09 -3.47904743e-09] [-4.02450724e-09 -2.53354980e-09 3.27839335e-09] [-3.62023658e-09 -9.20193866e-09 5.48064921e-09] [-7.87483715e-10 -1.58227967e-09 -3.08085126e-09] [ 1.83601637e-10 2.90171466e-09 3.44335303e-09] [-8.26218361e-09 -8.65143046e-09 5.99239282e-09] [-5.64153050e-09 -9.08050612e-09 4.69152139e-09] [-6.97671863e-10 -2.98828165e-09 1.99055389e-09] [-2.45765667e-09 -2.61958280e-09 -1.24794731e-10] [ 2.48002317e-09 -2.40075557e-10 -8.28451788e-09]] stress = [ 1.62833505e-10 9.71200346e-12 1.56882891e-10 9.74535031e-11 2.60476002e-10 -4.18110443e-11] energy per atom = -31.462343961010536 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP24_1_16a_8a, while relaxed is A2B_mC48_8_16a_8a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.