element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 15:48:10 -119.800763 23.645493 BFGS: 1 15:48:11 -132.397065 18.647133 BFGS: 2 15:48:11 -142.767831 16.339977 BFGS: 3 15:48:11 -150.224084 16.317666 BFGS: 4 15:48:11 -157.457457 14.325290 BFGS: 5 15:48:11 -162.126920 8.609345 BFGS: 6 15:48:11 -165.611863 7.486132 BFGS: 7 15:48:11 -168.540235 4.992699 BFGS: 8 15:48:11 -170.453855 4.039558 BFGS: 9 15:48:12 -171.923809 4.527451 BFGS: 10 15:48:12 -173.276539 5.193173 BFGS: 11 15:48:12 -174.622523 5.796264 BFGS: 12 15:48:12 -176.131808 6.111438 BFGS: 13 15:48:13 -177.995199 6.496146 BFGS: 14 15:48:13 -180.149931 7.278544 BFGS: 15 15:48:14 -182.570033 7.941020 BFGS: 16 15:48:14 -185.530776 8.648927 BFGS: 17 15:48:15 -188.948557 9.278246 BFGS: 18 15:48:15 -192.253566 9.527421 BFGS: 19 15:48:15 -194.495270 9.593228 BFGS: 20 15:48:15 -196.592767 9.812922 BFGS: 21 15:48:15 -198.722805 10.609382 BFGS: 22 15:48:15 -201.175622 12.235915 BFGS: 23 15:48:15 -203.977092 13.482547 BFGS: 24 15:48:15 -207.219817 12.868290 BFGS: 25 15:48:15 -210.475143 11.642127 BFGS: 26 15:48:15 -213.319118 10.930585 BFGS: 27 15:48:15 -215.272442 10.225237 BFGS: 28 15:48:15 -216.911089 9.660123 BFGS: 29 15:48:15 -218.545438 9.195303 BFGS: 30 15:48:15 -220.181401 9.095301 BFGS: 31 15:48:15 -221.760854 9.413647 BFGS: 32 15:48:15 -223.630623 9.543587 BFGS: 33 15:48:15 -225.485797 10.035738 BFGS: 34 15:48:15 -227.337448 10.728938 BFGS: 35 15:48:15 -229.170581 11.415989 BFGS: 36 15:48:15 -230.948098 11.933675 BFGS: 37 15:48:15 -232.633846 12.353945 BFGS: 38 15:48:15 -234.219570 12.520381 BFGS: 39 15:48:15 -235.676979 12.753032 BFGS: 40 15:48:15 -236.985068 13.508296 BFGS: 41 15:48:15 -238.248063 13.566293 BFGS: 42 15:48:16 -239.441475 14.227711 BFGS: 43 15:48:16 -240.633131 14.174626 BFGS: 44 15:48:16 -241.812689 14.218781 BFGS: 45 15:48:16 -243.005579 13.958234 BFGS: 46 15:48:16 -244.213074 13.585205 BFGS: 47 15:48:16 -245.441396 13.023907 BFGS: 48 15:48:16 -246.689232 12.980033 BFGS: 49 15:48:16 -247.943539 13.366058 BFGS: 50 15:48:16 -249.192022 13.685305 BFGS: 51 15:48:16 -250.439489 13.960205 BFGS: 52 15:48:16 -251.687518 14.197263 BFGS: 53 15:48:16 -252.936025 14.415407 BFGS: 54 15:48:16 -254.186100 14.602763 BFGS: 55 15:48:16 -255.434803 14.797621 BFGS: 56 15:48:16 -256.701590 14.892766 BFGS: 57 15:48:16 -257.891055 14.805275 BFGS: 58 15:48:16 -259.017331 14.661791 BFGS: 59 15:48:16 -260.081121 14.370101 BFGS: 60 15:48:16 -261.102206 14.013345 BFGS: 61 15:48:16 -262.102526 13.642076 BFGS: 62 15:48:16 -263.088130 13.235111 BFGS: 63 15:48:16 -264.066943 12.831922 BFGS: 64 15:48:16 -265.042605 12.412430 BFGS: 65 15:48:16 -266.017763 11.991456 BFGS: 66 15:48:16 -266.995254 11.562682 BFGS: 67 15:48:16 -267.975842 11.133914 BFGS: 68 15:48:16 -268.959716 10.698040 BFGS: 69 15:48:16 -269.946231 10.260325 BFGS: 70 15:48:16 -270.934841 9.817361 BFGS: 71 15:48:16 -271.925999 9.370965 BFGS: 72 15:48:16 -272.919144 9.154474 BFGS: 73 15:48:17 -273.913239 8.930807 BFGS: 74 15:48:17 -274.907671 9.402199 BFGS: 75 15:48:17 -275.901901 10.028526 BFGS: 76 15:48:17 -276.891542 10.644211 BFGS: 77 15:48:17 -277.881368 11.266448 BFGS: 78 15:48:17 -278.873196 11.844352 BFGS: 79 15:48:17 -279.873833 12.448307 BFGS: 80 15:48:17 -280.898875 13.016530 BFGS: 81 15:48:17 -281.966463 13.633480 BFGS: 82 15:48:17 -283.095244 14.197244 BFGS: 83 15:48:17 -284.294841 14.799573 BFGS: 84 15:48:17 -285.572265 15.323359 BFGS: 85 15:48:17 -286.927131 15.826670 BFGS: 86 15:48:17 -288.360204 16.244422 BFGS: 87 15:48:17 -289.862612 16.659338 BFGS: 88 15:48:17 -291.444594 17.001520 BFGS: 89 15:48:17 -293.112051 17.369000 BFGS: 90 15:48:17 -294.875408 17.724697 BFGS: 91 15:48:17 -296.749286 18.124691 BFGS: 92 15:48:17 -298.749612 18.566184 BFGS: 93 15:48:17 -300.898093 19.106175 BFGS: 94 15:48:17 -303.231400 19.748557 BFGS: 95 15:48:17 -305.723437 20.463163 BFGS: 96 15:48:17 -308.400856 21.233421 BFGS: 97 15:48:17 -311.302076 21.953169 BFGS: 98 15:48:17 -314.481223 22.564637 BFGS: 99 15:48:17 -317.976750 23.035529 BFGS: 100 15:48:17 -321.708480 23.308517 BFGS: 101 15:48:17 -325.476314 23.035956 BFGS: 102 15:48:17 -328.542069 21.533909 BFGS: 103 15:48:17 -330.992469 21.461344 BFGS: 104 15:48:17 -333.089351 21.372068 BFGS: 105 15:48:17 -335.079868 21.402891 BFGS: 106 15:48:18 -337.071812 21.358735 BFGS: 107 15:48:18 -339.088381 21.361353 BFGS: 108 15:48:18 -341.186448 21.334405 BFGS: 109 15:48:18 -343.385926 21.370412 BFGS: 110 15:48:18 -345.662266 21.327614 BFGS: 111 15:48:18 -347.917381 21.301155 BFGS: 112 15:48:18 -350.107279 21.158939 BFGS: 113 15:48:18 -352.198629 21.048060 BFGS: 114 15:48:18 -354.225964 20.862524 BFGS: 115 15:48:18 -356.210553 20.863017 BFGS: 116 15:48:18 -358.134064 20.654945 BFGS: 117 15:48:18 -359.840953 20.005031 BFGS: 118 15:48:18 -361.395974 20.390669 BFGS: 119 15:48:18 -362.791192 20.413845 BFGS: 120 15:48:18 -364.101157 20.118338 BFGS: 121 15:48:18 -365.296301 20.036086 BFGS: 122 15:48:18 -366.533285 19.704383 BFGS: 123 15:48:18 -367.700753 19.537267 BFGS: 124 15:48:18 -368.891595 19.265534 BFGS: 125 15:48:18 -370.063243 19.033308 BFGS: 126 15:48:18 -371.242774 18.782475 BFGS: 127 15:48:19 -372.418515 18.540033 BFGS: 128 15:48:19 -373.599584 18.294824 BFGS: 129 15:48:19 -374.781969 18.067166 BFGS: 130 15:48:19 -375.969973 18.526187 BFGS: 131 15:48:19 -377.160061 18.964131 BFGS: 132 15:48:19 -378.356774 19.413998 BFGS: 133 15:48:19 -379.559318 19.842278 BFGS: 134 15:48:20 -380.749724 20.263393 BFGS: 135 15:48:20 -381.914281 20.652429 BFGS: 136 15:48:20 -383.050603 21.010942 BFGS: 137 15:48:21 -384.155794 21.332949 BFGS: 138 15:48:21 -385.227183 21.622454 BFGS: 139 15:48:22 -386.264510 21.877474 BFGS: 140 15:48:22 -387.266034 22.093973 BFGS: 141 15:48:22 -388.235576 22.278675 BFGS: 142 15:48:23 -389.178525 22.440074 BFGS: 143 15:48:23 -390.104444 22.584308 BFGS: 144 15:48:23 -391.023897 22.718476 BFGS: 145 15:48:24 -391.947737 22.865490 BFGS: 146 15:48:24 -392.886433 23.000997 BFGS: 147 15:48:25 -393.853088 23.167217 BFGS: 148 15:48:25 -394.863432 23.359919 BFGS: 149 15:48:26 -395.935393 23.596364 BFGS: 150 15:48:26 -397.089917 23.885732 BFGS: 151 15:48:27 -398.180972 24.190235 BFGS: 152 15:48:27 -399.206905 24.506932 BFGS: 153 15:48:28 -400.170272 24.822669 BFGS: 154 15:48:28 -401.077492 25.130176 BFGS: 155 15:48:28 -401.937227 25.426165 BFGS: 156 15:48:29 -402.757919 25.705835 BFGS: 157 15:48:30 -403.547772 25.972081 BFGS: 158 15:48:30 -404.314081 26.222859 BFGS: 159 15:48:31 -405.061174 26.450368 BFGS: 160 15:48:31 -405.795237 26.683809 BFGS: 161 15:48:32 -406.518366 26.898147 BFGS: 162 15:48:32 -407.234791 27.087122 BFGS: 163 15:48:33 -407.947063 27.281370 BFGS: 164 15:48:33 -408.656540 27.437641 BFGS: 165 15:48:34 -409.366185 27.592020 BFGS: 166 15:48:34 -410.075584 27.720207 BFGS: 167 15:48:35 -410.787102 27.831966 BFGS: 168 15:48:36 -411.501721 27.924041 BFGS: 169 15:48:36 -412.220519 27.988431 BFGS: 170 15:48:37 -412.944479 28.022069 BFGS: 171 15:48:37 -413.675001 28.021220 BFGS: 172 15:48:38 -414.412700 27.981733 BFGS: 173 15:48:38 -415.160362 27.894518 BFGS: 174 15:48:38 -415.919281 27.745820 BFGS: 175 15:48:39 -416.691186 27.531085 BFGS: 176 15:48:39 -417.476909 27.258629 BFGS: 177 15:48:39 -418.275641 26.930842 BFGS: 178 15:48:39 -419.081820 26.579643 BFGS: 179 15:48:40 -419.889565 26.225256 BFGS: 180 15:48:40 -420.695709 25.858666 BFGS: 181 15:48:41 -421.498293 25.498039 BFGS: 182 15:48:42 -422.296942 25.130058 BFGS: 183 15:48:43 -423.091419 24.750038 BFGS: 184 15:48:44 -423.883653 24.349372 BFGS: 185 15:48:44 -424.674468 24.821711 BFGS: 186 15:48:45 -425.466422 25.560907 BFGS: 187 15:48:45 -426.259376 26.276121 BFGS: 188 15:48:46 -427.059471 26.945515 BFGS: 189 15:48:46 -427.865276 27.576668 BFGS: 190 15:48:47 -428.679809 28.152003 BFGS: 191 15:48:48 -429.504292 28.677265 BFGS: 192 15:48:48 -430.336724 29.151828 BFGS: 193 15:48:49 -431.192391 29.547133 BFGS: 194 15:48:50 -431.968610 30.209860 BFGS: 195 15:48:50 -432.759512 30.806045 BFGS: 196 15:48:51 -433.546900 31.418601 BFGS: 197 15:48:51 -434.335621 32.029977 BFGS: 198 15:48:52 -435.125594 32.641555 BFGS: 199 15:48:53 -435.920647 33.228881 BFGS: 200 15:48:53 -436.723354 33.808281 BFGS: 201 15:48:53 -437.539086 34.333857 BFGS: 202 15:48:54 -438.365416 34.910516 BFGS: 203 15:48:55 -439.214307 35.314660 BFGS: 204 15:48:55 -440.073183 36.123399 BFGS: 205 15:48:56 -440.870146 37.948166 BFGS: 206 15:48:57 -441.790203 38.219554 BFGS: 207 15:48:57 -442.742308 38.773027 BFGS: 208 15:48:57 -443.737631 39.145168 BFGS: 209 15:48:58 -444.777864 39.578528 BFGS: 210 15:48:58 -445.866436 39.952079 BFGS: 211 15:48:58 -447.007696 40.331531 BFGS: 212 15:48:59 -448.208440 40.680006 BFGS: 213 15:48:59 -449.472186 41.008869 BFGS: 214 15:49:00 -450.801116 41.303398 BFGS: 215 15:49:00 -452.198366 41.569612 BFGS: 216 15:49:01 -453.667679 41.797564 BFGS: 217 15:49:01 -455.209077 41.984596 BFGS: 218 15:49:01 -456.823657 42.126843 BFGS: 219 15:49:02 -458.508603 42.230383 BFGS: 220 15:49:03 -460.263329 42.280775 BFGS: 221 15:49:03 -462.084643 42.299075 BFGS: 222 15:49:04 -463.967277 42.258237 BFGS: 223 15:49:04 -465.887495 42.215336 BFGS: 224 15:49:05 -467.804407 42.183482 BFGS: 225 15:49:05 -469.581363 42.306237 BFGS: 226 15:49:06 -470.892451 42.764799 BFGS: 227 15:49:06 -473.298591 42.240521 BFGS: 228 15:49:06 -475.821429 41.525858 BFGS: 229 15:49:06 -478.436808 40.879463 BFGS: 230 15:49:07 -481.154147 40.093360 BFGS: 231 15:49:07 -483.976747 39.322716 BFGS: 232 15:49:08 -486.910681 38.422688 BFGS: 233 15:49:08 -489.957016 37.528710 BFGS: 234 15:49:08 -493.123876 36.508780 BFGS: 235 15:49:08 -496.393248 35.495934 BFGS: 236 15:49:09 -499.781241 34.353318 BFGS: 237 15:49:09 -503.259364 33.226406 BFGS: 238 15:49:10 -506.849931 31.927354 BFGS: 239 15:49:11 -510.469722 30.755904 BFGS: 240 15:49:11 -514.068739 29.389350 BFGS: 241 15:49:11 -517.470754 28.366389 BFGS: 242 15:49:11 -520.790147 27.038836 BFGS: 243 15:49:11 -523.784880 26.322907 BFGS: 244 15:49:11 -526.724335 24.938364 BFGS: 245 15:49:11 -529.203859 24.733651 BFGS: 246 15:49:12 -531.689421 23.372687 BFGS: 247 15:49:12 -533.866352 23.008676 BFGS: 248 15:49:12 -536.161659 22.574078 BFGS: 249 15:49:12 -538.374256 21.600223 BFGS: 250 15:49:13 -540.514333 21.600688 BFGS: 251 15:49:13 -542.574714 20.712723 BFGS: 252 15:49:13 -544.553960 20.580785 BFGS: 253 15:49:13 -546.412293 20.008262 BFGS: 254 15:49:13 -548.128178 19.736404 BFGS: 255 15:49:13 -549.702478 19.378405 BFGS: 256 15:49:13 -551.173655 19.042181 BFGS: 257 15:49:13 -552.562662 18.798324 BFGS: 258 15:49:13 -553.872654 18.428636 BFGS: 259 15:49:13 -555.143672 18.250532 BFGS: 260 15:49:13 -556.355658 17.870351 BFGS: 261 15:49:13 -557.555734 17.699597 BFGS: 262 15:49:13 -558.718793 17.360467 BFGS: 263 15:49:13 -559.879073 17.145150 BFGS: 264 15:49:13 -561.021867 16.842707 BFGS: 265 15:49:13 -562.170604 16.605468 BFGS: 266 15:49:13 -563.315623 16.320518 BFGS: 267 15:49:14 -564.468672 16.062541 BFGS: 268 15:49:14 -565.628988 15.790553 BFGS: 269 15:49:14 -566.798920 15.526335 BFGS: 270 15:49:14 -567.982417 15.252974 BFGS: 271 15:49:14 -569.176432 14.976581 BFGS: 272 15:49:14 -570.368470 14.706549 BFGS: 273 15:49:14 -571.543880 14.699996 BFGS: 274 15:49:14 -572.699716 15.531673 BFGS: 275 15:49:14 -573.843385 16.439811 BFGS: 276 15:49:15 -574.965615 17.394893 BFGS: 277 15:49:15 -576.085974 18.396242 BFGS: 278 15:49:15 -577.191384 19.422906 BFGS: 279 15:49:16 -578.287528 20.485539 BFGS: 280 15:49:16 -579.381544 21.549853 BFGS: 281 15:49:16 -580.470964 22.622268 BFGS: 282 15:49:16 -581.554570 23.691252 BFGS: 283 15:49:16 -582.638179 24.760799 BFGS: 284 15:49:16 -583.722175 25.806725 BFGS: 285 15:49:16 -584.806310 26.843988 BFGS: 286 15:49:16 -585.888225 27.859329 BFGS: 287 15:49:16 -586.979537 28.844668 BFGS: 288 15:49:17 -588.067987 29.807273 BFGS: 289 15:49:17 -589.163351 30.741651 BFGS: 290 15:49:17 -590.262500 31.629609 BFGS: 291 15:49:17 -591.369972 32.496188 BFGS: 292 15:49:17 -592.471993 33.302865 BFGS: 293 15:49:17 -593.587941 34.112667 BFGS: 294 15:49:17 -594.709005 34.808774 BFGS: 295 15:49:17 -595.844024 35.532983 BFGS: 296 15:49:17 -596.972783 36.105405 BFGS: 297 15:49:17 -598.123982 36.731491 BFGS: 298 15:49:17 -599.268173 37.123598 BFGS: 299 15:49:17 -600.430883 37.638046 BFGS: 300 15:49:17 -601.590505 37.814796 BFGS: 301 15:49:17 -602.767836 38.198017 BFGS: 302 15:49:18 -603.940396 38.096623 BFGS: 303 15:49:18 -605.127658 38.295781 BFGS: 304 15:49:18 -606.307430 37.901479 BFGS: 305 15:49:18 -607.500511 37.827672 BFGS: 306 15:49:18 -608.695164 37.076061 BFGS: 307 15:49:18 -609.892582 36.594926 BFGS: 308 15:49:18 -611.103106 35.445688 BFGS: 309 15:49:19 -612.305712 34.460545 BFGS: 310 15:49:19 -613.550542 32.780754 BFGS: 311 15:49:19 -614.778994 31.150768 BFGS: 312 15:49:19 -616.093352 28.757931 BFGS: 313 15:49:20 -617.377863 26.360356 BFGS: 314 15:49:20 -618.770331 23.159415 BFGS: 315 15:49:21 -620.194741 19.888247 BFGS: 316 15:49:21 -621.537985 19.363165 BFGS: 317 15:49:21 -622.625359 19.922879 BFGS: 318 15:49:21 -623.653515 19.965443 BFGS: 319 15:49:22 -624.537432 20.254219 BFGS: 320 15:49:22 -625.379965 20.243862 BFGS: 321 15:49:22 -626.134194 20.310014 BFGS: 322 15:49:22 -626.850077 20.219782 BFGS: 323 15:49:22 -627.508586 20.104485 BFGS: 324 15:49:23 -628.129669 19.898179 BFGS: 325 15:49:23 -628.706577 19.608009 BFGS: 326 15:49:23 -629.205927 19.244924 BFGS: 327 15:49:23 -629.634017 18.810806 BFGS: 328 15:49:24 -630.010952 18.301647 BFGS: 329 15:49:24 -630.347046 17.702284 BFGS: 330 15:49:24 -630.653776 17.020302 BFGS: 331 15:49:25 -630.940569 16.206177 BFGS: 332 15:49:25 -631.221291 15.266657 BFGS: 333 15:49:25 -631.509137 14.192128 BFGS: 334 15:49:26 -631.828423 12.935310 BFGS: 335 15:49:26 -632.193544 11.593761 BFGS: 336 15:49:27 -632.616945 10.162595 BFGS: 337 15:49:27 -633.021568 9.308426 BFGS: 338 15:49:27 -633.341931 8.894803 BFGS: 339 15:49:28 -633.609177 8.972098 BFGS: 340 15:49:28 -633.846537 9.058660 BFGS: 341 15:49:29 -634.091510 9.246496 BFGS: 342 15:49:29 -634.347406 9.201381 BFGS: 343 15:49:29 -634.645592 9.043616 BFGS: 344 15:49:30 -634.982051 8.516921 BFGS: 345 15:49:30 -635.364158 8.935900 BFGS: 346 15:49:31 -635.772674 9.831286 BFGS: 347 15:49:31 -636.193952 10.415519 BFGS: 348 15:49:32 -636.619698 10.744147 BFGS: 349 15:49:32 -637.042414 10.831963 BFGS: 350 15:49:32 -637.462648 10.786984 BFGS: 351 15:49:33 -637.883798 10.648557 BFGS: 352 15:49:33 -638.306018 10.483602 BFGS: 353 15:49:33 -638.734023 10.319332 BFGS: 354 15:49:34 -639.168330 10.190683 BFGS: 355 15:49:34 -639.609895 10.113814 BFGS: 356 15:49:35 -640.058656 10.179364 BFGS: 357 15:49:35 -640.515043 11.147806 BFGS: 358 15:49:36 -640.980857 12.100207 BFGS: 359 15:49:36 -641.455723 13.031536 BFGS: 360 15:49:37 -641.939294 13.943139 BFGS: 361 15:49:37 -642.430481 14.833330 BFGS: 362 15:49:37 -642.930388 15.706240 BFGS: 363 15:49:38 -643.438409 16.558370 BFGS: 364 15:49:38 -643.953457 17.394018 BFGS: 365 15:49:38 -644.475273 18.206747 BFGS: 366 15:49:39 -645.005712 19.002755 BFGS: 367 15:49:39 -645.542020 19.774118 BFGS: 368 15:49:40 -646.085352 20.521416 BFGS: 369 15:49:40 -646.635514 21.242208 BFGS: 370 15:49:40 -647.192149 21.928113 BFGS: 371 15:49:41 -647.752447 22.584969 BFGS: 372 15:49:41 -648.318532 23.212072 BFGS: 373 15:49:41 -648.886332 23.791870 BFGS: 374 15:49:42 -649.458027 24.340688 BFGS: 375 15:49:42 -650.029741 24.825920 BFGS: 376 15:49:42 -650.604593 25.274667 BFGS: 377 15:49:42 -651.178148 25.650578 BFGS: 378 15:49:43 -651.748761 25.973588 BFGS: 379 15:49:43 -652.316723 26.214597 BFGS: 380 15:49:43 -652.881025 26.382313 BFGS: 381 15:49:44 -653.437666 26.458202 BFGS: 382 15:49:44 -653.990858 26.434933 BFGS: 383 15:49:45 -654.539676 26.284739 BFGS: 384 15:49:45 -655.086769 26.003870 BFGS: 385 15:49:45 -655.634467 25.544079 BFGS: 386 15:49:46 -656.189856 24.908058 BFGS: 387 15:49:46 -656.767217 23.990387 BFGS: 388 15:49:47 -657.379214 22.784266 BFGS: 389 15:49:47 -657.992698 22.170041 BFGS: 390 15:49:47 -658.577711 22.166451 BFGS: 391 15:49:48 -659.174106 21.932632 BFGS: 392 15:49:49 -659.793198 21.490981 BFGS: 393 15:49:49 -660.443694 20.851973 BFGS: 394 15:49:50 -661.119749 20.035669 BFGS: 395 15:49:50 -661.823031 19.069633 BFGS: 396 15:49:51 -662.543391 17.984364 BFGS: 397 15:49:51 -663.280420 16.813104 BFGS: 398 15:49:52 -664.030756 15.582211 BFGS: 399 15:49:52 -664.791177 14.364913 BFGS: 400 15:49:52 -665.560446 13.188408 BFGS: 401 15:49:53 -666.334838 12.617329 BFGS: 402 15:49:54 -667.114809 12.832782 BFGS: 403 15:49:54 -667.800117 12.998845 BFGS: 404 15:49:55 -668.408138 13.074683 BFGS: 405 15:49:55 -668.954498 13.103961 BFGS: 406 15:49:55 -669.462012 13.075106 BFGS: 407 15:49:56 -669.933882 13.025538 BFGS: 408 15:49:57 -670.378863 12.938297 BFGS: 409 15:49:57 -670.801880 13.136104 BFGS: 410 15:49:58 -671.202947 13.524229 BFGS: 411 15:49:58 -671.587714 13.922737 BFGS: 412 15:49:59 -671.956036 14.319648 BFGS: 413 15:49:59 -672.309683 14.721450 BFGS: 414 15:50:00 -672.650528 15.135642 BFGS: 415 15:50:00 -672.980300 15.559036 BFGS: 416 15:50:00 -673.304647 15.999966 BFGS: 417 15:50:01 -673.624311 16.457432 BFGS: 418 15:50:01 -673.942772 16.922258 BFGS: 419 15:50:02 -674.262915 17.410624 BFGS: 420 15:50:02 -674.586661 17.924430 BFGS: 421 15:50:03 -674.916940 18.447722 BFGS: 422 15:50:03 -675.255310 19.005709 BFGS: 423 15:50:03 -675.603270 19.563208 BFGS: 424 15:50:04 -675.960966 20.156978 BFGS: 425 15:50:04 -676.326171 20.740921 BFGS: 426 15:50:04 -676.695764 21.360999 BFGS: 427 15:50:05 -677.066672 21.976897 BFGS: 428 15:50:05 -677.439713 22.587822 BFGS: 429 15:50:05 -677.809629 23.159953 BFGS: 430 15:50:06 -678.181886 23.704127 BFGS: 431 15:50:06 -678.554110 24.133177 BFGS: 432 15:50:06 -678.930933 24.442380 BFGS: 433 15:50:06 -679.338439 24.543359 BFGS: 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-691.860367 18.226750 BFGS: 459 15:50:08 -692.199453 17.944665 BFGS: 460 15:50:08 -692.532187 17.639707 BFGS: 461 15:50:08 -692.857666 17.285362 BFGS: 462 15:50:08 -693.177244 16.895359 BFGS: 463 15:50:08 -693.495579 16.451182 BFGS: 464 15:50:09 -693.821061 15.938832 BFGS: 465 15:50:09 -694.173428 15.322423 BFGS: 466 15:50:10 -694.610715 14.499684 BFGS: 467 15:50:10 -695.089020 13.757409 BFGS: 468 15:50:11 -695.548950 13.360197 BFGS: 469 15:50:11 -695.959752 13.191347 BFGS: 470 15:50:11 -696.365335 13.139864 BFGS: 471 15:50:11 -696.745699 13.151337 BFGS: 472 15:50:12 -697.113619 13.204865 BFGS: 473 15:50:12 -697.474097 13.277342 BFGS: 474 15:50:13 -697.827567 13.368718 BFGS: 475 15:50:13 -698.177763 13.465583 BFGS: 476 15:50:14 -698.525357 13.562315 BFGS: 477 15:50:14 -698.873128 13.660436 BFGS: 478 15:50:15 -699.221117 13.754697 BFGS: 479 15:50:15 -699.570308 13.848881 BFGS: 480 15:50:16 -699.919865 13.940331 BFGS: 481 15:50:16 -700.271443 14.033214 BFGS: 482 15:50:16 -700.622384 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-716.103511 33.211393 BFGS: 532 15:50:25 -716.490031 33.323250 BFGS: 533 15:50:25 -716.878924 33.446818 BFGS: 534 15:50:25 -717.268718 33.527757 BFGS: 535 15:50:25 -717.659420 33.623032 BFGS: 536 15:50:25 -718.050471 33.666999 BFGS: 537 15:50:25 -718.442049 33.733500 BFGS: 538 15:50:25 -718.833655 33.747505 BFGS: 539 15:50:25 -719.225165 33.794623 BFGS: 540 15:50:26 -719.615907 33.782419 BFGS: 541 15:50:26 -720.006432 33.796686 BFGS: 542 15:50:26 -720.395770 33.764187 BFGS: 543 15:50:26 -720.782632 33.754749 BFGS: 544 15:50:26 -721.169979 33.696087 BFGS: 545 15:50:26 -721.555966 33.664461 BFGS: 546 15:50:26 -721.941156 33.585598 BFGS: 547 15:50:26 -722.324013 33.531340 BFGS: 548 15:50:26 -722.706464 33.435921 BFGS: 549 15:50:26 -723.086379 33.356710 BFGS: 550 15:50:26 -723.465507 33.251083 BFGS: 551 15:50:26 -723.841103 33.143391 BFGS: 552 15:50:26 -724.217223 33.015818 BFGS: 553 15:50:26 -724.589399 32.887286 BFGS: 554 15:50:26 -724.962960 32.731302 BFGS: 555 15:50:26 -725.331604 32.586554 BFGS: 556 15:50:27 -725.703075 32.396630 BFGS: 557 15:50:27 -726.067166 32.237082 BFGS: 558 15:50:27 -726.437459 32.004990 BFGS: 559 15:50:27 -726.796514 31.831259 BFGS: 560 15:50:27 -727.165537 31.553704 BFGS: 561 15:50:27 -727.521462 31.348735 BFGS: 562 15:50:27 -727.888779 31.037788 BFGS: 563 15:50:27 -728.245088 30.783996 BFGS: 564 15:50:27 -728.611305 30.435834 BFGS: 565 15:50:27 -728.972222 30.112214 BFGS: 566 15:50:27 -729.343162 29.712900 BFGS: 567 15:50:27 -729.713998 29.308046 BFGS: 568 15:50:27 -730.097697 28.824396 BFGS: 569 15:50:27 -730.487598 28.312116 BFGS: 570 15:50:27 -730.898460 27.703368 BFGS: 571 15:50:27 -731.326791 27.028508 BFGS: 572 15:50:27 -731.792901 26.199267 BFGS: 573 15:50:28 -732.300693 25.231899 BFGS: 574 15:50:28 -732.885992 23.928534 BFGS: 575 15:50:28 -733.584052 22.200080 BFGS: 576 15:50:28 -734.537375 19.169888 BFGS: 577 15:50:28 -735.742284 17.973710 BFGS: 578 15:50:28 -736.444317 16.662303 BFGS: 579 15:50:28 -736.903297 16.451055 BFGS: 580 15:50:28 -737.326792 16.249312 BFGS: 581 15:50:28 -737.732064 16.122432 BFGS: 582 15:50:28 -738.127814 15.991814 BFGS: 583 15:50:28 -738.517041 15.890267 BFGS: 584 15:50:28 -738.903203 15.784524 BFGS: 585 15:50:28 -739.286091 15.692899 BFGS: 586 15:50:29 -739.667318 15.601010 BFGS: 587 15:50:30 -740.046717 15.514201 BFGS: 588 15:50:30 -740.425549 15.428035 BFGS: 589 15:50:31 -740.803525 15.345200 BFGS: 590 15:50:31 -741.180925 15.262651 BFGS: 591 15:50:32 -741.558227 15.180982 BFGS: 592 15:50:32 -741.934892 15.101985 BFGS: 593 15:50:33 -742.311729 15.021492 BFGS: 594 15:50:33 -742.688049 14.944571 BFGS: 595 15:50:34 -743.064430 14.865297 BFGS: 596 15:50:34 -743.440471 14.790148 BFGS: 597 15:50:35 -743.816623 14.712258 BFGS: 598 15:50:35 -744.192357 14.637896 BFGS: 599 15:50:36 -744.568243 14.559460 BFGS: 600 15:50:36 -744.942947 14.485299 BFGS: 601 15:50:36 -745.318641 14.417013 BFGS: 602 15:50:37 -745.692991 14.334919 BFGS: 603 15:50:37 -746.067676 14.260974 BFGS: 604 15:50:37 -746.441580 14.179431 BFGS: 605 15:50:37 -746.815136 14.101412 BFGS: 606 15:50:38 -747.187963 14.018869 BFGS: 607 15:50:38 -747.559573 13.938827 BFGS: 608 15:50:39 -747.930940 13.858001 BFGS: 609 15:50:39 -748.301477 13.782506 BFGS: 610 15:50:39 -748.670199 13.691185 BFGS: 611 15:50:40 -749.037701 13.606725 BFGS: 612 15:50:40 -749.403912 13.514053 BFGS: 613 15:50:41 -749.767950 13.427715 BFGS: 614 15:50:41 -750.131090 13.330044 BFGS: 615 15:50:41 -750.491579 13.236814 BFGS: 616 15:50:42 -750.850651 13.134914 BFGS: 617 15:50:42 -751.206788 13.035853 BFGS: 618 15:50:42 -751.561085 12.928924 BFGS: 619 15:50:43 -751.912637 12.823137 BFGS: 620 15:50:43 -752.261114 12.712466 BFGS: 621 15:50:44 -752.606594 12.601689 BFGS: 622 15:50:44 -752.948650 12.483092 BFGS: 623 15:50:44 -753.287737 12.361776 BFGS: 624 15:50:45 -753.622975 12.242828 BFGS: 625 15:50:46 -753.954221 12.114190 BFGS: 626 15:50:46 -754.282389 11.988015 BFGS: 627 15:50:47 -754.605948 11.851498 BFGS: 628 15:50:47 -754.925724 11.713789 BFGS: 629 15:50:48 -755.240731 11.570134 BFGS: 630 15:50:49 -755.551891 11.419646 BFGS: 631 15:50:49 -755.857305 11.269751 BFGS: 632 15:50:49 -756.156245 11.116235 BFGS: 633 15:50:49 -756.449073 10.960166 BFGS: 634 15:50:49 -756.734627 10.796392 BFGS: 635 15:50:50 -757.013137 10.634741 BFGS: 636 15:50:50 -757.284248 10.463241 BFGS: 637 15:50:51 -757.549255 10.294620 BFGS: 638 15:50:51 -757.806582 10.112288 BFGS: 639 15:50:51 -758.057472 9.943576 BFGS: 640 15:50:52 -758.301399 9.756447 BFGS: 641 15:50:53 -758.539088 9.581161 BFGS: 642 15:50:53 -758.769054 9.390225 BFGS: 643 15:50:53 -758.992747 9.206380 BFGS: 644 15:50:54 -759.209591 9.011107 BFGS: 645 15:50:54 -759.420042 8.822994 BFGS: 646 15:50:54 -759.623332 8.620101 BFGS: 647 15:50:55 -759.819896 8.428316 BFGS: 648 15:50:55 -760.010016 8.221957 BFGS: 649 15:50:55 -760.194024 8.029020 BFGS: 650 15:50:56 -760.371411 7.815881 BFGS: 651 15:50:56 -760.542125 7.619214 BFGS: 652 15:50:56 -760.706570 7.405883 BFGS: 653 15:50:57 -760.864691 7.208419 BFGS: 654 15:50:57 -761.016231 6.994392 BFGS: 655 15:50:58 -761.162222 6.800693 BFGS: 656 15:50:58 -761.301760 6.581494 BFGS: 657 15:50:59 -761.435400 6.392247 BFGS: 658 15:50:59 -761.562971 6.168060 BFGS: 659 15:51:00 -761.684900 5.979823 BFGS: 660 15:51:00 -761.800497 5.759638 BFGS: 661 15:51:01 -761.910516 5.574392 BFGS: 662 15:51:01 -762.014337 5.349108 BFGS: 663 15:51:02 -762.113042 5.170934 BFGS: 664 15:51:02 -762.206744 4.944801 BFGS: 665 15:51:02 -762.296106 4.868702 BFGS: 666 15:51:02 -762.381671 4.826578 BFGS: 667 15:51:03 -762.465122 4.777580 BFGS: 668 15:51:03 -762.548447 4.678374 BFGS: 669 15:51:03 -762.637571 4.548824 BFGS: 670 15:51:04 -762.733263 4.205408 BFGS: 671 15:51:04 -762.819546 3.914584 BFGS: 672 15:51:05 -762.905820 3.870549 BFGS: 673 15:51:05 -762.965223 3.878058 BFGS: 674 15:51:06 -763.013597 3.806931 BFGS: 675 15:51:06 -763.053711 3.642696 BFGS: 676 15:51:06 -763.087718 3.370712 BFGS: 677 15:51:07 -763.121643 2.878048 BFGS: 678 15:51:07 -763.155162 2.325227 BFGS: 679 15:51:07 -763.209969 1.415624 BFGS: 680 15:51:08 -763.240537 1.364479 BFGS: 681 15:51:08 -763.255086 1.369908 BFGS: 682 15:51:08 -763.261189 1.236968 BFGS: 683 15:51:08 -763.270041 1.128326 BFGS: 684 15:51:08 -763.285491 1.410744 BFGS: 685 15:51:08 -763.301479 1.579827 BFGS: 686 15:51:08 -763.316164 1.585940 BFGS: 687 15:51:08 -763.331750 1.372418 BFGS: 688 15:51:08 -763.348809 0.949339 BFGS: 689 15:51:09 -763.360469 0.475612 BFGS: 690 15:51:09 -763.368161 0.255727 BFGS: 691 15:51:09 -763.369740 0.173065 BFGS: 692 15:51:09 -763.369990 0.110714 BFGS: 693 15:51:09 -763.370085 0.047628 BFGS: 694 15:51:09 -763.370126 0.028610 BFGS: 695 15:51:09 -763.370137 0.007719 BFGS: 696 15:51:09 -763.370138 0.004067 BFGS: 697 15:51:09 -763.370138 0.002456 BFGS: 698 15:51:09 -763.370138 0.000882 BFGS: 699 15:51:09 -763.370138 0.000525 BFGS: 700 15:51:09 -763.370139 0.000262 BFGS: 701 15:51:09 -763.370139 0.000103 BFGS: 702 15:51:09 -763.370139 0.000028 BFGS: 703 15:51:10 -763.370139 0.000015 BFGS: 704 15:51:10 -763.370139 0.000011 BFGS: 705 15:51:11 -763.370139 0.000007 BFGS: 706 15:51:11 -763.370139 0.000003 BFGS: 707 15:51:11 -763.370139 0.000002 BFGS: 708 15:51:12 -763.370139 0.000001 BFGS: 709 15:51:12 -763.370139 0.000001 BFGS: 710 15:51:13 -763.370139 0.000000 BFGS: 711 15:51:13 -763.370139 0.000000 BFGS: 712 15:51:13 -763.370139 0.000000 BFGS: 713 15:51:13 -763.370139 0.000000 BFGS: 714 15:51:14 -763.370139 0.000000 BFGS: 715 15:51:15 -763.370139 0.000000 BFGS: 716 15:51:15 -763.370139 0.000000 BFGS: 717 15:51:15 -763.370139 0.000000 BFGS: 718 15:51:15 -763.370139 0.000000 BFGS: 719 15:51:15 -763.370139 0.000000 Minimization converged after 719 steps. Maximum force component: 1.004602810693919e-08 eV/Angstrom Maximum stress component: 6.083195064520034e-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 = [[0.93176994 0.72530694 0.65911503] [0.06823006 0.72530694 0.34088497] [0.43176994 0.22530694 0.65911503] [0.56823006 0.22530694 0.34088497] [0.06823006 0.06672973 0.34088497] [0.93176994 0.06672973 0.65911503] [0.56823006 0.56672973 0.34088497] [0.43176994 0.56672973 0.65911503] [0.93176994 0.06672973 0.15911503] [0.06823006 0.06672973 0.84088497] [0.43176994 0.56672973 0.15911503] [0.56823006 0.56672973 0.84088497] [0.56823006 0.22530694 0.84088497] [0.43176994 0.22530694 0.15911503] [0.06823006 0.72530694 0.84088497] [0.93176994 0.72530694 0.15911503] [0.30901926 0.89601833 0.47049037] [0.69098074 0.89601833 0.52950963] [0.80901926 0.39601833 0.47049037] [0.19098074 0.39601833 0.52950963] [0.69098074 0.89601833 0.02950963] [0.30901926 0.89601833 0.97049037] [0.19098074 0.39601833 0.02950963] [0.80901926 0.39601833 0.97049037]] cellpar = Cell([[4.903767614615135, 1.576308298459798e-17, 1.1543407557120318], [9.643321268640567e-18, 3.8929503343689165, 1.1357905646504911e-16], [1.0333348134915614, 7.027202032660265e-17, 4.3791181635861065]]) forces = [[-1.37397295e-10 3.63645046e-09 -9.59329595e-09] [ 1.37397295e-10 3.63645046e-09 9.59329595e-09] [-1.37397295e-10 3.63645046e-09 -9.59329595e-09] [ 1.37397295e-10 3.63645046e-09 9.59329595e-09] [ 1.00460281e-08 -1.68428519e-09 -1.65479178e-09] [-1.00460281e-08 -1.68428519e-09 1.65479178e-09] [ 1.00460281e-08 -1.68428519e-09 -1.65479178e-09] [-1.00460281e-08 -1.68428519e-09 1.65479178e-09] [-3.23847042e-09 7.21231575e-10 6.62775458e-11] [ 3.23847042e-09 7.21231575e-10 -6.62775458e-11] [-3.23847042e-09 7.21231575e-10 6.62775458e-11] [ 3.23847042e-09 7.21231575e-10 -6.62775458e-11] [ 3.50559115e-09 4.27945038e-09 -1.29758878e-09] [-3.50559115e-09 4.27945038e-09 1.29758878e-09] [ 3.50559115e-09 4.27945038e-09 -1.29758878e-09] [-3.50559115e-09 4.27945038e-09 1.29758878e-09] [ 1.91952058e-09 -5.33648510e-09 8.10677622e-10] [-1.91952058e-09 -5.33648510e-09 -8.10677622e-10] [ 1.91952058e-09 -5.33648510e-09 8.10677622e-10] [-1.91952058e-09 -5.33648510e-09 -8.10677622e-10] [ 4.75926328e-09 -1.61636685e-09 -3.82026714e-09] [-4.75926328e-09 -1.61636685e-09 3.82026714e-09] [ 4.75926328e-09 -1.61636685e-09 -3.82026714e-09] [-4.75926328e-09 -1.61636685e-09 3.82026714e-09]] stress = [ 1.14428181e-10 -1.24784236e-10 -6.08319506e-10 7.59064431e-28 -1.01193809e-10 -3.99173416e-28] energy per atom = -31.8070891042892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_5_4c_2c, while relaxed is A2B_oI12_74_h_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.