element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] 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', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 22:40:35 -221.699365 23.7406 BFGS: 1 22:40:35 -245.255276 21.1540 BFGS: 2 22:40:35 -267.268715 18.6415 BFGS: 3 22:40:35 -286.271722 17.4511 BFGS: 4 22:40:35 -303.801826 15.9885 BFGS: 5 22:40:35 -317.731724 12.6795 BFGS: 6 22:40:35 -328.970976 11.6079 BFGS: 7 22:40:35 -337.792574 8.9252 BFGS: 8 22:40:35 -344.512452 7.4711 BFGS: 9 22:40:35 -349.551583 5.2319 BFGS: 10 22:40:35 -352.800632 4.8830 BFGS: 11 22:40:35 -355.278064 2.8399 BFGS: 12 22:40:35 -356.343135 3.6201 BFGS: 13 22:40:35 -357.107168 4.0437 BFGS: 14 22:40:35 -357.821021 4.3231 BFGS: 15 22:40:35 -358.555700 4.5087 BFGS: 16 22:40:35 -359.322412 4.6614 BFGS: 17 22:40:35 -360.113405 4.8031 BFGS: 18 22:40:35 -360.919235 4.9322 BFGS: 19 22:40:35 -361.734913 5.0561 BFGS: 20 22:40:35 -362.557216 5.1709 BFGS: 21 22:40:35 -363.383515 5.2741 BFGS: 22 22:40:35 -364.212296 5.3693 BFGS: 23 22:40:35 -365.040640 5.4516 BFGS: 24 22:40:35 -365.868849 5.5254 BFGS: 25 22:40:35 -366.696953 5.5895 BFGS: 26 22:40:35 -367.526872 5.6483 BFGS: 27 22:40:35 -368.358261 5.7433 BFGS: 28 22:40:35 -369.192867 5.8977 BFGS: 29 22:40:35 -370.030977 6.0454 BFGS: 30 22:40:35 -370.872646 6.2408 BFGS: 31 22:40:35 -371.716641 6.5600 BFGS: 32 22:40:35 -372.562013 6.8757 BFGS: 33 22:40:35 -373.407495 7.1860 BFGS: 34 22:40:35 -374.251488 7.4921 BFGS: 35 22:40:35 -375.092294 7.7875 BFGS: 36 22:40:35 -375.929751 8.0701 BFGS: 37 22:40:35 -376.761374 8.3427 BFGS: 38 22:40:35 -377.587551 8.6001 BFGS: 39 22:40:35 -378.409527 8.8459 BFGS: 40 22:40:36 -379.229395 9.0803 BFGS: 41 22:40:36 -380.049223 9.4252 BFGS: 42 22:40:36 -380.871066 10.0579 BFGS: 43 22:40:36 -381.696700 10.7257 BFGS: 44 22:40:36 -382.525842 11.4423 BFGS: 45 22:40:36 -383.356347 12.2096 BFGS: 46 22:40:36 -384.188357 13.0311 BFGS: 47 22:40:36 -385.020595 13.9093 BFGS: 48 22:40:36 -385.851842 14.8467 BFGS: 49 22:40:36 -386.679742 15.8415 BFGS: 50 22:40:36 -387.501087 16.8867 BFGS: 51 22:40:36 -388.311145 17.9666 BFGS: 52 22:40:36 -389.104466 19.0543 BFGS: 53 22:40:36 -389.875771 20.1125 BFGS: 54 22:40:36 -390.623246 21.1056 BFGS: 55 22:40:36 -391.350048 22.0069 BFGS: 56 22:40:36 -392.065408 22.8029 BFGS: 57 22:40:36 -392.778476 23.5153 BFGS: 58 22:40:36 -393.497539 24.1563 BFGS: 59 22:40:36 -394.224326 24.7537 BFGS: 60 22:40:36 -394.956549 25.3142 BFGS: 61 22:40:36 -395.687459 25.8488 BFGS: 62 22:40:36 -396.418492 26.3565 BFGS: 63 22:40:36 -397.145373 26.8226 BFGS: 64 22:40:36 -397.872889 27.2404 BFGS: 65 22:40:36 -398.594054 27.6492 BFGS: 66 22:40:36 -399.319797 27.9813 BFGS: 67 22:40:36 -400.045385 28.3214 BFGS: 68 22:40:36 -400.774518 28.6120 BFGS: 69 22:40:36 -401.521936 28.9102 BFGS: 70 22:40:36 -402.311695 29.1043 BFGS: 71 22:40:36 -403.193918 29.4379 BFGS: 72 22:40:36 -404.247661 29.2095 BFGS: 73 22:40:36 -405.224677 28.5009 BFGS: 74 22:40:36 -406.750227 28.7475 BFGS: 75 22:40:36 -408.884008 28.8182 BFGS: 76 22:40:36 -411.867022 29.0174 BFGS: 77 22:40:36 -415.603921 28.8177 BFGS: 78 22:40:37 -420.024129 28.8427 BFGS: 79 22:40:37 -425.140843 28.2379 BFGS: 80 22:40:37 -431.024107 28.1781 BFGS: 81 22:40:37 -435.838867 27.7893 BFGS: 82 22:40:37 -440.035930 27.2509 BFGS: 83 22:40:37 -444.208809 26.1654 BFGS: 84 22:40:37 -448.285393 25.6214 BFGS: 85 22:40:37 -452.474329 24.6243 BFGS: 86 22:40:37 -456.630585 23.8646 BFGS: 87 22:40:37 -460.774604 22.9726 BFGS: 88 22:40:37 -464.808763 22.0685 BFGS: 89 22:40:37 -468.709575 21.0498 BFGS: 90 22:40:37 -472.442326 20.4658 BFGS: 91 22:40:37 -476.078302 20.5505 BFGS: 92 22:40:37 -479.618265 20.1528 BFGS: 93 22:40:37 -483.141963 19.5675 BFGS: 94 22:40:37 -486.624995 18.8968 BFGS: 95 22:40:37 -490.122765 18.1167 BFGS: 96 22:40:37 -493.615002 17.5477 BFGS: 97 22:40:37 -497.117656 17.7244 BFGS: 98 22:40:37 -500.627886 19.6830 BFGS: 99 22:40:37 -504.140381 21.8652 BFGS: 100 22:40:37 -507.646129 24.2011 BFGS: 101 22:40:37 -511.122434 26.6054 BFGS: 102 22:40:37 -514.539802 28.9213 BFGS: 103 22:40:37 -517.854751 31.2036 BFGS: 104 22:40:37 -521.040829 32.7606 BFGS: 105 22:40:37 -524.079636 34.6785 BFGS: 106 22:40:37 -526.939936 35.3351 BFGS: 107 22:40:37 -529.652559 36.0370 BFGS: 108 22:40:37 -532.262725 36.0925 BFGS: 109 22:40:37 -534.808141 35.7369 BFGS: 110 22:40:37 -537.328221 35.3993 BFGS: 111 22:40:37 -539.820222 34.5020 BFGS: 112 22:40:38 -542.306266 33.7769 BFGS: 113 22:40:38 -544.747911 32.4283 BFGS: 114 22:40:38 -547.147137 31.3851 BFGS: 115 22:40:38 -549.445601 29.8194 BFGS: 116 22:40:38 -551.639526 30.8241 BFGS: 117 22:40:38 -553.708053 31.1314 BFGS: 118 22:40:38 -555.711356 32.1185 BFGS: 119 22:40:38 -557.659613 32.4985 BFGS: 120 22:40:38 -559.596468 33.0485 BFGS: 121 22:40:38 -561.521287 33.4673 BFGS: 122 22:40:38 -563.443239 33.8676 BFGS: 123 22:40:38 -565.350946 34.1596 BFGS: 124 22:40:38 -567.251294 34.4150 BFGS: 125 22:40:38 -569.119479 34.8459 BFGS: 126 22:40:38 -570.976655 35.2227 BFGS: 127 22:40:38 -572.785008 35.6007 BFGS: 128 22:40:38 -574.584081 35.8243 BFGS: 129 22:40:38 -576.335285 35.9571 BFGS: 130 22:40:38 -578.082228 36.0618 BFGS: 131 22:40:38 -579.794827 35.9819 BFGS: 132 22:40:38 -581.511497 35.9876 BFGS: 133 22:40:38 -583.209892 35.8015 BFGS: 134 22:40:38 -584.911481 35.6532 BFGS: 135 22:40:38 -586.609829 35.4154 BFGS: 136 22:40:38 -588.309707 35.1474 BFGS: 137 22:40:38 -590.009266 34.8326 BFGS: 138 22:40:38 -591.708435 34.4669 BFGS: 139 22:40:38 -593.402505 34.0698 BFGS: 140 22:40:38 -595.087557 33.6045 BFGS: 141 22:40:38 -596.752375 33.1434 BFGS: 142 22:40:38 -598.392427 32.5685 BFGS: 143 22:40:38 -599.981260 32.0855 BFGS: 144 22:40:39 -601.526834 31.3941 BFGS: 145 22:40:39 -602.997070 30.8599 BFGS: 146 22:40:39 -604.411440 30.2152 BFGS: 147 22:40:39 -605.759737 29.5861 BFGS: 148 22:40:39 -607.056878 28.9993 BFGS: 149 22:40:39 -608.309412 28.3784 BFGS: 150 22:40:39 -609.526328 27.8444 BFGS: 151 22:40:39 -610.714071 27.2738 BFGS: 152 22:40:39 -611.878232 26.7925 BFGS: 153 22:40:39 -613.023486 26.2806 BFGS: 154 22:40:39 -614.153829 25.8428 BFGS: 155 22:40:39 -615.271613 25.3765 BFGS: 156 22:40:39 -616.379218 24.9724 BFGS: 157 22:40:39 -617.477408 24.5460 BFGS: 158 22:40:39 -618.567667 24.1658 BFGS: 159 22:40:39 -619.649897 23.7699 BFGS: 160 22:40:39 -620.724376 23.4052 BFGS: 161 22:40:39 -621.790568 23.0354 BFGS: 162 22:40:39 -622.848852 22.6875 BFGS: 163 22:40:39 -623.898349 22.3384 BFGS: 164 22:40:39 -624.939434 22.0056 BFGS: 165 22:40:39 -625.971312 21.6750 BFGS: 166 22:40:39 -626.995271 21.3550 BFGS: 167 22:40:39 -628.011167 21.0377 BFGS: 168 22:40:39 -629.020012 20.7310 BFGS: 169 22:40:39 -630.022758 20.4272 BFGS: 170 22:40:39 -631.020440 20.1713 BFGS: 171 22:40:39 -632.013769 20.0143 BFGS: 172 22:40:39 -633.003944 19.8532 BFGS: 173 22:40:39 -633.991124 19.7000 BFGS: 174 22:40:39 -634.976201 19.5463 BFGS: 175 22:40:40 -635.959434 19.3967 BFGS: 176 22:40:40 -636.941176 19.2460 BFGS: 177 22:40:40 -637.921774 19.0994 BFGS: 178 22:40:40 -638.901653 18.9506 BFGS: 179 22:40:40 -639.880375 18.8091 BFGS: 180 22:40:40 -640.857906 18.6656 BFGS: 181 22:40:40 -641.834300 18.5254 BFGS: 182 22:40:40 -642.809772 18.3841 BFGS: 183 22:40:40 -643.783535 18.2503 BFGS: 184 22:40:40 -644.756069 18.1167 BFGS: 185 22:40:40 -645.726780 17.9906 BFGS: 186 22:40:40 -646.695775 17.8672 BFGS: 187 22:40:40 -647.662659 17.7531 BFGS: 188 22:40:40 -648.628073 17.6373 BFGS: 189 22:40:40 -649.591389 17.5331 BFGS: 190 22:40:40 -650.553704 17.4316 BFGS: 191 22:40:40 -651.514262 17.3355 BFGS: 192 22:40:40 -652.474130 17.2426 BFGS: 193 22:40:40 -653.432835 17.1558 BFGS: 194 22:40:40 -654.391134 17.0698 BFGS: 195 22:40:40 -655.348926 16.9884 BFGS: 196 22:40:40 -656.306989 16.9082 BFGS: 197 22:40:40 -657.264930 16.8329 BFGS: 198 22:40:40 -658.222896 16.7572 BFGS: 199 22:40:40 -659.181122 16.6842 BFGS: 200 22:40:40 -660.138662 16.6169 BFGS: 201 22:40:40 -661.095699 16.5481 BFGS: 202 22:40:40 -662.051854 16.4849 BFGS: 203 22:40:40 -663.007226 16.4229 BFGS: 204 22:40:40 -663.961738 16.3674 BFGS: 205 22:40:41 -664.915138 16.3106 BFGS: 206 22:40:41 -665.867503 16.2579 BFGS: 207 22:40:41 -666.818711 16.2072 BFGS: 208 22:40:41 -667.769080 16.1662 BFGS: 209 22:40:41 -668.717982 16.1195 BFGS: 210 22:40:41 -669.665952 16.0757 BFGS: 211 22:40:41 -670.612921 16.0342 BFGS: 212 22:40:41 -671.559026 15.9945 BFGS: 213 22:40:41 -672.504304 15.9572 BFGS: 214 22:40:41 -673.449048 15.9205 BFGS: 215 22:40:41 -674.393081 15.8868 BFGS: 216 22:40:41 -675.336695 15.8531 BFGS: 217 22:40:41 -676.280215 15.8216 BFGS: 218 22:40:41 -677.223784 15.7883 BFGS: 219 22:40:41 -678.166912 15.7600 BFGS: 220 22:40:41 -679.110738 15.7321 BFGS: 221 22:40:41 -680.054462 15.7103 BFGS: 222 22:40:41 -680.998713 15.6845 BFGS: 223 22:40:41 -681.942912 15.6958 BFGS: 224 22:40:41 -682.887676 15.8848 BFGS: 225 22:40:41 -683.833029 16.0706 BFGS: 226 22:40:41 -684.779501 16.2651 BFGS: 227 22:40:41 -685.726643 16.4562 BFGS: 228 22:40:41 -686.674906 16.6551 BFGS: 229 22:40:41 -687.623580 16.8503 BFGS: 230 22:40:41 -688.573300 17.0496 BFGS: 231 22:40:41 -689.523292 17.2492 BFGS: 232 22:40:41 -690.474567 17.4524 BFGS: 233 22:40:41 -691.426285 17.6515 BFGS: 234 22:40:42 -692.379035 17.8545 BFGS: 235 22:40:42 -693.332085 18.0526 BFGS: 236 22:40:42 -694.286083 18.2532 BFGS: 237 22:40:42 -695.240288 18.4472 BFGS: 238 22:40:42 -696.194438 18.6421 BFGS: 239 22:40:42 -697.148423 18.8296 BFGS: 240 22:40:42 -698.102424 19.0181 BFGS: 241 22:40:42 -699.055693 19.1928 BFGS: 242 22:40:42 -700.008977 19.3686 BFGS: 243 22:40:42 -700.960738 19.5355 BFGS: 244 22:40:42 -701.911724 19.6990 BFGS: 245 22:40:42 -702.860597 19.8511 BFGS: 246 22:40:42 -703.808026 19.9980 BFGS: 247 22:40:42 -704.752518 20.1325 BFGS: 248 22:40:42 -705.694564 20.2639 BFGS: 249 22:40:42 -706.633292 20.3809 BFGS: 250 22:40:42 -707.569473 20.4939 BFGS: 251 22:40:42 -708.501977 20.5915 BFGS: 252 22:40:42 -709.431716 20.6876 BFGS: 253 22:40:42 -710.357297 20.7679 BFGS: 254 22:40:42 -711.280310 20.8478 BFGS: 255 22:40:42 -712.199283 20.9098 BFGS: 256 22:40:42 -713.116051 20.9769 BFGS: 257 22:40:42 -714.029365 21.0812 BFGS: 258 22:40:42 -714.940336 21.2332 BFGS: 259 22:40:42 -715.848503 21.3194 BFGS: 260 22:40:42 -716.755092 21.4386 BFGS: 261 22:40:43 -717.659566 21.4987 BFGS: 262 22:40:43 -718.563297 21.5803 BFGS: 263 22:40:43 -719.465992 21.6157 BFGS: 264 22:40:43 -720.368899 21.6589 BFGS: 265 22:40:43 -721.271362 21.6717 BFGS: 266 22:40:43 -722.174065 21.6807 BFGS: 267 22:40:43 -723.080360 21.6655 BFGS: 268 22:40:43 -723.984380 21.6164 BFGS: 269 22:40:43 -724.880834 21.5727 BFGS: 270 22:40:43 -725.762376 21.5290 BFGS: 271 22:40:43 -726.627339 21.4528 BFGS: 272 22:40:43 -727.473906 21.3948 BFGS: 273 22:40:43 -728.307181 21.2959 BFGS: 274 22:40:43 -729.129223 21.2185 BFGS: 275 22:40:43 -729.945407 21.0998 BFGS: 276 22:40:43 -730.757855 21.0023 BFGS: 277 22:40:43 -731.569830 20.9093 BFGS: 278 22:40:43 -732.382540 20.8702 BFGS: 279 22:40:43 -733.197186 20.8079 BFGS: 280 22:40:43 -734.014491 20.7694 BFGS: 281 22:40:43 -734.834681 20.7118 BFGS: 282 22:40:43 -735.657909 20.6739 BFGS: 283 22:40:43 -736.483919 20.6209 BFGS: 284 22:40:43 -737.312534 20.5824 BFGS: 285 22:40:43 -738.142982 20.5361 BFGS: 286 22:40:43 -738.975120 20.4997 BFGS: 287 22:40:44 -739.808357 20.4576 BFGS: 288 22:40:44 -740.642861 20.4227 BFGS: 289 22:40:44 -741.478364 20.3830 BFGS: 290 22:40:44 -742.315115 20.3529 BFGS: 291 22:40:44 -743.152572 20.3169 BFGS: 292 22:40:44 -743.991027 20.2875 BFGS: 293 22:40:44 -744.830455 20.2517 BFGS: 294 22:40:44 -745.670683 20.2255 BFGS: 295 22:40:44 -746.511845 20.1908 BFGS: 296 22:40:44 -747.354214 20.1705 BFGS: 297 22:40:44 -748.196098 20.1350 BFGS: 298 22:40:44 -749.039318 20.1200 BFGS: 299 22:40:44 -749.883302 20.0850 BFGS: 300 22:40:44 -750.728043 20.0765 BFGS: 301 22:40:44 -751.573205 20.0393 BFGS: 302 22:40:44 -752.419813 20.0403 BFGS: 303 22:40:44 -753.266946 20.0026 BFGS: 304 22:40:44 -754.114998 20.0107 BFGS: 305 22:40:44 -754.963094 19.9740 BFGS: 306 22:40:44 -755.812738 19.9868 BFGS: 307 22:40:44 -756.662160 19.9588 BFGS: 308 22:40:44 -757.513056 19.9737 BFGS: 309 22:40:44 -758.364037 19.9552 BFGS: 310 22:40:44 -759.216452 19.9698 BFGS: 311 22:40:44 -760.068930 19.9636 BFGS: 312 22:40:44 -760.922060 19.9783 BFGS: 313 22:40:45 -761.774911 19.9813 BFGS: 314 22:40:45 -762.629703 20.0051 BFGS: 315 22:40:45 -763.484329 20.0210 BFGS: 316 22:40:45 -764.339667 20.0527 BFGS: 317 22:40:45 -765.195688 20.0818 BFGS: 318 22:40:45 -766.052599 20.1215 BFGS: 319 22:40:45 -766.909227 20.1616 BFGS: 320 22:40:45 -767.766989 20.2137 BFGS: 321 22:40:45 -768.624449 20.2642 BFGS: 322 22:40:45 -769.482435 20.3281 BFGS: 323 22:40:45 -770.340481 20.3955 BFGS: 324 22:40:45 -771.198897 20.4744 BFGS: 325 22:40:45 -772.057124 20.5562 BFGS: 326 22:40:45 -772.915365 20.6514 BFGS: 327 22:40:45 -773.772984 20.7508 BFGS: 328 22:40:45 -774.629750 20.8591 BFGS: 329 22:40:45 -775.485246 20.9723 BFGS: 330 22:40:45 -776.340951 21.0950 BFGS: 331 22:40:45 -777.195693 21.2286 BFGS: 332 22:40:45 -778.050769 21.3664 BFGS: 333 22:40:45 -778.903507 21.5150 BFGS: 334 22:40:45 -779.756454 21.6695 BFGS: 335 22:40:45 -780.607288 21.8328 BFGS: 336 22:40:45 -781.457813 22.0071 BFGS: 337 22:40:46 -782.311195 22.1963 BFGS: 338 22:40:46 -783.168328 22.3952 BFGS: 339 22:40:46 -784.029530 22.6026 BFGS: 340 22:40:46 -784.894441 22.8209 BFGS: 341 22:40:46 -785.763224 23.0452 BFGS: 342 22:40:46 -786.635685 23.2809 BFGS: 343 22:40:46 -787.511875 23.5239 BFGS: 344 22:40:46 -788.390834 23.7794 BFGS: 345 22:40:46 -789.273189 24.0409 BFGS: 346 22:40:46 -790.159265 24.3121 BFGS: 347 22:40:46 -791.049519 24.5903 BFGS: 348 22:40:46 -791.942293 24.8723 BFGS: 349 22:40:46 -792.809947 25.1491 BFGS: 350 22:40:46 -793.654005 25.4209 BFGS: 351 22:40:46 -794.472857 25.6791 BFGS: 352 22:40:46 -795.272263 25.9289 BFGS: 353 22:40:46 -796.050611 26.1646 BFGS: 354 22:40:46 -796.813506 26.3951 BFGS: 355 22:40:46 -797.560693 26.6042 BFGS: 356 22:40:46 -798.297696 26.8144 BFGS: 357 22:40:46 -799.023667 27.0060 BFGS: 358 22:40:46 -799.741243 27.2008 BFGS: 359 22:40:46 -800.451531 27.3796 BFGS: 360 22:40:47 -801.156425 27.5606 BFGS: 361 22:40:47 -801.856283 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26.5792 BFGS: 665 22:41:05 -1313.882381 27.3988 BFGS: 666 22:41:05 -1316.551360 27.6797 BFGS: 667 22:41:05 -1318.654054 27.7266 BFGS: 668 22:41:05 -1320.795969 27.3615 BFGS: 669 22:41:05 -1323.271393 26.5142 BFGS: 670 22:41:05 -1325.639145 25.8054 BFGS: 671 22:41:05 -1327.985729 24.6351 BFGS: 672 22:41:05 -1330.137354 23.9020 BFGS: 673 22:41:05 -1332.293350 22.9624 BFGS: 674 22:41:05 -1334.294416 22.2891 BFGS: 675 22:41:05 -1336.271499 21.6535 BFGS: 676 22:41:05 -1338.113411 21.1800 BFGS: 677 22:41:06 -1339.946776 20.7962 BFGS: 678 22:41:06 -1341.639137 20.5358 BFGS: 679 22:41:06 -1343.359178 20.3647 BFGS: 680 22:41:06 -1344.931779 20.2953 BFGS: 681 22:41:06 -1346.564007 20.2999 BFGS: 682 22:41:06 -1348.064568 20.3866 BFGS: 683 22:41:06 -1349.617105 20.5585 BFGS: 684 22:41:06 -1351.078853 20.8063 BFGS: 685 22:41:06 -1352.576452 21.1465 BFGS: 686 22:41:06 -1354.034155 21.5667 BFGS: 687 22:41:06 -1355.528178 22.0646 BFGS: 688 22:41:06 -1357.018221 22.6055 BFGS: 689 22:41:07 -1358.537657 23.1694 BFGS: 690 22:41:07 -1360.053176 23.7498 BFGS: 691 22:41:07 -1361.600874 24.3435 BFGS: 692 22:41:07 -1363.142143 24.9238 BFGS: 693 22:41:07 -1364.716172 25.5182 BFGS: 694 22:41:07 -1366.281208 26.0789 BFGS: 695 22:41:07 -1367.886617 26.6603 BFGS: 696 22:41:07 -1369.461885 27.1640 BFGS: 697 22:41:07 -1371.116309 27.7417 BFGS: 698 22:41:07 -1372.715303 28.1486 BFGS: 699 22:41:07 -1374.412006 28.7193 BFGS: 700 22:41:07 -1376.042444 29.0289 BFGS: 701 22:41:07 -1377.788676 29.5712 BFGS: 702 22:41:08 -1379.460962 29.7956 BFGS: 703 22:41:08 -1381.267044 30.2691 BFGS: 704 22:41:08 -1382.992674 30.4096 BFGS: 705 22:41:08 -1384.835528 30.7773 BFGS: 706 22:41:08 -1386.641101 30.8480 BFGS: 707 22:41:08 -1388.530129 31.0823 BFGS: 708 22:41:08 -1390.423688 31.0802 BFGS: 709 22:41:08 -1392.364035 31.1737 BFGS: 710 22:41:08 -1394.335677 31.0804 BFGS: 711 22:41:08 -1396.350785 31.0432 BFGS: 712 22:41:08 -1398.410183 30.8305 BFGS: 713 22:41:08 -1400.504378 30.6766 BFGS: 714 22:41:09 -1402.663789 30.3401 BFGS: 715 22:41:09 -1404.845814 30.0641 BFGS: 716 22:41:09 -1407.112542 29.6021 BFGS: 717 22:41:09 -1409.383252 29.2273 BFGS: 718 22:41:09 -1411.765399 28.6314 BFGS: 719 22:41:09 -1414.131951 28.1718 BFGS: 720 22:41:09 -1416.625749 27.4785 BFGS: 721 22:41:09 -1419.081216 26.9646 BFGS: 722 22:41:09 -1421.685017 26.2156 BFGS: 723 22:41:09 -1424.208341 25.6808 BFGS: 724 22:41:09 -1426.911385 24.9672 BFGS: 725 22:41:10 -1429.484478 24.4718 BFGS: 726 22:41:10 -1432.220412 23.8638 BFGS: 727 22:41:10 -1434.810109 23.4640 BFGS: 728 22:41:10 -1437.437687 23.0778 BFGS: 729 22:41:10 -1439.737509 22.8432 BFGS: 730 22:41:10 -1441.834978 22.7039 BFGS: 731 22:41:10 -1443.704120 22.6045 BFGS: 732 22:41:10 -1445.498750 22.5878 BFGS: 733 22:41:10 -1447.120567 22.5942 BFGS: 734 22:41:10 -1448.677835 23.0936 BFGS: 735 22:41:10 -1450.102261 23.4626 BFGS: 736 22:41:10 -1451.461806 23.7739 BFGS: 737 22:41:11 -1452.724829 23.9382 BFGS: 738 22:41:11 -1453.927742 24.0242 BFGS: 739 22:41:11 -1455.056392 23.9941 BFGS: 740 22:41:11 -1456.137565 23.8819 BFGS: 741 22:41:11 -1457.162787 23.6772 BFGS: 742 22:41:11 -1458.149567 23.3956 BFGS: 743 22:41:11 -1459.093303 23.0460 BFGS: 744 22:41:11 -1460.007573 22.7726 BFGS: 745 22:41:11 -1460.889072 22.6814 BFGS: 746 22:41:11 -1461.745799 22.5746 BFGS: 747 22:41:11 -1462.574647 22.4561 BFGS: 748 22:41:11 -1463.384942 22.3307 BFGS: 749 22:41:12 -1464.169610 22.1953 BFGS: 750 22:41:12 -1464.938371 22.0573 BFGS: 751 22:41:12 -1465.686562 21.9173 BFGS: 752 22:41:12 -1466.417313 21.7758 BFGS: 753 22:41:12 -1467.131996 21.6340 BFGS: 754 22:41:12 -1467.833922 21.4978 BFGS: 755 22:41:12 -1468.523105 21.3648 BFGS: 756 22:41:12 -1469.203586 21.2373 BFGS: 757 22:41:12 -1469.870722 21.1123 BFGS: 758 22:41:12 -1470.532807 20.9963 BFGS: 759 22:41:12 -1471.188180 20.8877 BFGS: 760 22:41:13 -1471.840196 20.7815 BFGS: 761 22:41:13 -1472.488901 20.6875 BFGS: 762 22:41:13 -1473.138115 20.6044 BFGS: 763 22:41:13 -1473.788210 20.5348 BFGS: 764 22:41:13 -1474.442351 20.4826 BFGS: 765 22:41:13 -1475.106110 20.4530 BFGS: 766 22:41:13 -1475.782228 20.4540 BFGS: 767 22:41:13 -1476.472723 20.4723 BFGS: 768 22:41:13 -1477.175905 20.5259 BFGS: 769 22:41:13 -1477.889232 20.6037 BFGS: 770 22:41:13 -1478.608734 20.7142 BFGS: 771 22:41:13 -1479.331730 20.8460 BFGS: 772 22:41:14 -1480.053823 20.9920 BFGS: 773 22:41:14 -1480.773851 21.1270 BFGS: 774 22:41:14 -1481.490173 21.2323 BFGS: 775 22:41:14 -1482.206506 21.2801 BFGS: 776 22:41:14 -1482.880647 21.2622 BFGS: 777 22:41:14 -1483.519311 21.1832 BFGS: 778 22:41:14 -1484.131518 21.0562 BFGS: 779 22:41:14 -1484.719387 20.8960 BFGS: 780 22:41:14 -1485.286418 20.7048 BFGS: 781 22:41:14 -1485.833075 20.4968 BFGS: 782 22:41:14 -1486.362519 20.2809 BFGS: 783 22:41:15 -1486.875413 20.0625 BFGS: 784 22:41:15 -1487.374806 19.8529 BFGS: 785 22:41:15 -1487.862805 19.6502 BFGS: 786 22:41:15 -1488.341382 19.4628 BFGS: 787 22:41:15 -1488.814690 19.2861 BFGS: 788 22:41:15 -1489.283421 19.1270 BFGS: 789 22:41:15 -1489.752188 18.9846 BFGS: 790 22:41:15 -1490.221434 18.8540 BFGS: 791 22:41:15 -1490.695641 18.7380 BFGS: 792 22:41:15 -1491.175620 18.6354 BFGS: 793 22:41:15 -1491.666164 18.5422 BFGS: 794 22:41:16 -1492.167569 18.4588 BFGS: 795 22:41:16 -1492.685024 18.3812 BFGS: 796 22:41:16 -1493.218164 18.3203 BFGS: 797 22:41:16 -1493.776482 18.2492 BFGS: 798 22:41:16 -1494.354401 18.2054 BFGS: 799 22:41:16 -1494.960721 18.1230 BFGS: 800 22:41:16 -1495.600869 18.0933 BFGS: 801 22:41:16 -1496.245244 17.9711 BFGS: 802 22:41:16 -1496.949420 17.9623 BFGS: 803 22:41:16 -1497.667953 17.7747 BFGS: 804 22:41:16 -1498.496221 17.7465 BFGS: 805 22:41:16 -1499.401393 17.4445 BFGS: 806 22:41:17 -1500.602025 17.3573 BFGS: 807 22:41:17 -1501.949610 16.6507 BFGS: 808 22:41:17 -1503.798887 16.4984 BFGS: 809 22:41:17 -1504.742923 15.9992 BFGS: 810 22:41:17 -1505.656480 15.6284 BFGS: 811 22:41:17 -1506.447031 15.3050 BFGS: 812 22:41:17 -1507.213934 14.8918 BFGS: 813 22:41:17 -1507.917642 14.3834 BFGS: 814 22:41:17 -1508.583022 13.7226 BFGS: 815 22:41:17 -1509.205301 12.8845 BFGS: 816 22:41:17 -1509.816655 11.7994 BFGS: 817 22:41:18 -1510.412124 10.4428 BFGS: 818 22:41:18 -1511.049721 8.7515 BFGS: 819 22:41:18 -1511.910636 7.8511 BFGS: 820 22:41:18 -1513.082805 8.7198 BFGS: 821 22:41:18 -1513.852270 8.6396 BFGS: 822 22:41:18 -1514.734398 8.6842 BFGS: 823 22:41:18 -1515.523636 8.5404 BFGS: 824 22:41:18 -1516.170773 8.1747 BFGS: 825 22:41:18 -1516.657755 7.9363 BFGS: 826 22:41:18 -1517.025427 8.9698 BFGS: 827 22:41:19 -1517.346281 9.5220 BFGS: 828 22:41:19 -1517.889146 10.1374 BFGS: 829 22:41:19 -1518.277283 9.4956 BFGS: 830 22:41:19 -1518.592330 8.5543 BFGS: 831 22:41:19 -1518.776638 7.7239 BFGS: 832 22:41:19 -1519.051794 6.8249 BFGS: 833 22:41:19 -1519.245761 6.6910 BFGS: 834 22:41:19 -1519.415276 6.8037 BFGS: 835 22:41:19 -1519.563609 7.0943 BFGS: 836 22:41:19 -1519.691742 7.4279 BFGS: 837 22:41:19 -1519.803920 7.8028 BFGS: 838 22:41:19 -1519.907045 8.1280 BFGS: 839 22:41:20 -1520.010817 8.4396 BFGS: 840 22:41:20 -1520.126645 8.6641 BFGS: 841 22:41:20 -1520.272995 8.8198 BFGS: 842 22:41:20 -1520.481632 8.7749 BFGS: 843 22:41:20 -1520.703837 8.5605 BFGS: 844 22:41:20 -1521.005595 7.6463 BFGS: 845 22:41:20 -1521.283029 7.3763 BFGS: 846 22:41:20 -1521.728001 7.5134 BFGS: 847 22:41:20 -1522.001741 7.4139 BFGS: 848 22:41:20 -1522.237330 7.2641 BFGS: 849 22:41:20 -1522.458811 7.0997 BFGS: 850 22:41:20 -1522.672724 6.9245 BFGS: 851 22:41:21 -1522.882567 6.7431 BFGS: 852 22:41:21 -1523.088840 6.7070 BFGS: 853 22:41:21 -1523.296705 6.7497 BFGS: 854 22:41:21 -1523.507775 6.8064 BFGS: 855 22:41:21 -1523.726238 7.0496 BFGS: 856 22:41:21 -1523.956790 7.3184 BFGS: 857 22:41:21 -1524.201349 7.6035 BFGS: 858 22:41:21 -1524.462071 7.9121 BFGS: 859 22:41:21 -1524.742400 8.2433 BFGS: 860 22:41:21 -1525.042594 8.5978 BFGS: 861 22:41:21 -1525.366711 8.9867 BFGS: 862 22:41:21 -1525.708567 9.4101 BFGS: 863 22:41:22 -1526.066469 9.8986 BFGS: 864 22:41:22 -1526.429672 10.4838 BFGS: 865 22:41:22 -1526.744204 11.2548 BFGS: 866 22:41:22 -1526.997485 11.7520 BFGS: 867 22:41:22 -1527.495682 12.3005 BFGS: 868 22:41:22 -1527.892036 12.0163 BFGS: 869 22:41:22 -1528.289061 11.4559 BFGS: 870 22:41:22 -1528.561652 11.0960 BFGS: 871 22:41:22 -1528.828424 11.3563 BFGS: 872 22:41:22 -1529.008171 10.8413 BFGS: 873 22:41:22 -1529.211068 10.3020 BFGS: 874 22:41:22 -1529.413000 9.7601 BFGS: 875 22:41:23 -1529.673934 9.7732 BFGS: 876 22:41:23 -1529.993290 9.5899 BFGS: 877 22:41:23 -1530.566386 10.6865 BFGS: 878 22:41:23 -1531.111321 11.4286 BFGS: 879 22:41:23 -1531.835147 12.0908 BFGS: 880 22:41:23 -1532.467707 12.1775 BFGS: 881 22:41:23 -1533.020940 11.8221 BFGS: 882 22:41:23 -1533.539927 11.0349 BFGS: 883 22:41:23 -1534.282425 10.0998 BFGS: 884 22:41:23 -1534.975124 9.5082 BFGS: 885 22:41:23 -1535.972957 9.6864 BFGS: 886 22:41:23 -1536.690388 8.6804 BFGS: 887 22:41:24 -1537.706104 8.9319 BFGS: 888 22:41:24 -1538.538497 7.2784 BFGS: 889 22:41:24 -1539.410923 6.3659 BFGS: 890 22:41:24 -1540.270255 6.2259 BFGS: 891 22:41:24 -1541.066170 5.9764 BFGS: 892 22:41:24 -1541.473867 5.7937 BFGS: 893 22:41:24 -1541.707229 5.6459 BFGS: 894 22:41:24 -1541.870168 5.4528 BFGS: 895 22:41:24 -1541.957999 5.4485 BFGS: 896 22:41:24 -1542.024026 5.1925 BFGS: 897 22:41:24 -1542.100483 5.3560 BFGS: 898 22:41:25 -1542.199942 5.5098 BFGS: 899 22:41:25 -1542.364673 6.1069 BFGS: 900 22:41:25 -1542.606112 6.3891 BFGS: 901 22:41:25 -1542.966266 6.6523 BFGS: 902 22:41:25 -1543.248130 6.0460 BFGS: 903 22:41:25 -1543.513508 4.9021 BFGS: 904 22:41:25 -1543.704259 4.2837 BFGS: 905 22:41:25 -1543.967904 3.6119 BFGS: 906 22:41:25 -1544.248928 3.9384 BFGS: 907 22:41:25 -1544.616059 3.6093 BFGS: 908 22:41:25 -1544.902144 3.7533 BFGS: 909 22:41:25 -1545.127434 3.6995 BFGS: 910 22:41:26 -1545.272301 3.2003 BFGS: 911 22:41:26 -1545.422480 3.2026 BFGS: 912 22:41:26 -1545.489655 3.2975 BFGS: 913 22:41:26 -1545.519538 3.2021 BFGS: 914 22:41:26 -1545.541170 3.1756 BFGS: 915 22:41:26 -1545.563336 3.1411 BFGS: 916 22:41:26 -1545.586323 2.9999 BFGS: 917 22:41:26 -1545.618973 2.8526 BFGS: 918 22:41:26 -1545.665359 2.5242 BFGS: 919 22:41:26 -1545.737665 2.4821 BFGS: 920 22:41:26 -1545.811607 2.4022 BFGS: 921 22:41:26 -1545.847920 2.3515 BFGS: 922 22:41:27 -1545.858964 2.2847 BFGS: 923 22:41:27 -1545.864809 2.2828 BFGS: 924 22:41:27 -1545.870429 2.3049 BFGS: 925 22:41:27 -1545.875387 2.3584 BFGS: 926 22:41:27 -1545.880389 2.4321 BFGS: 927 22:41:27 -1545.884637 2.4824 BFGS: 928 22:41:27 -1545.888369 2.5009 BFGS: 929 22:41:27 -1545.891490 2.4894 BFGS: 930 22:41:27 -1545.896979 2.4596 BFGS: 931 22:41:27 -1545.906961 2.3977 BFGS: 932 22:41:27 -1545.928663 2.2409 BFGS: 933 22:41:27 -1545.959927 1.9884 BFGS: 934 22:41:27 -1546.002597 1.7215 BFGS: 935 22:41:28 -1546.034343 1.6852 BFGS: 936 22:41:28 -1546.048400 2.0042 BFGS: 937 22:41:28 -1546.061291 2.0474 BFGS: 938 22:41:28 -1546.069456 1.9926 BFGS: 939 22:41:28 -1546.080436 1.9565 BFGS: 940 22:41:28 -1546.083216 1.9638 BFGS: 941 22:41:28 -1546.090918 2.0279 BFGS: 942 22:41:28 -1546.093502 2.0410 BFGS: 943 22:41:28 -1546.103968 2.0363 BFGS: 944 22:41:28 -1546.117460 1.9647 BFGS: 945 22:41:28 -1546.146792 1.7478 BFGS: 946 22:41:29 -1546.179039 1.5794 BFGS: 947 22:41:29 -1546.203747 1.2928 BFGS: 948 22:41:29 -1546.209820 1.3583 BFGS: 949 22:41:29 -1546.210801 1.4467 BFGS: 950 22:41:29 -1546.211144 1.4906 BFGS: 951 22:41:29 -1546.211368 1.5405 BFGS: 952 22:41:29 -1546.211530 1.5528 BFGS: 953 22:41:29 -1546.211759 1.5676 BFGS: 954 22:41:29 -1546.211844 1.5524 BFGS: 955 22:41:29 -1546.212148 1.5246 BFGS: 956 22:41:29 -1546.212365 1.5117 BFGS: 957 22:41:29 -1546.213238 1.5082 BFGS: 958 22:41:30 -1546.214743 1.5209 BFGS: 959 22:41:30 -1546.217553 1.5798 BFGS: 960 22:41:30 -1546.220679 1.6650 BFGS: 961 22:41:30 -1546.222461 1.7221 BFGS: 962 22:41:30 -1546.222930 1.7265 BFGS: 963 22:41:30 -1546.223006 1.7167 BFGS: 964 22:41:30 -1546.223044 1.7107 BFGS: 965 22:41:30 -1546.223067 1.7090 BFGS: 966 22:41:30 -1546.223083 1.7106 BFGS: 967 22:41:30 -1546.223107 1.7146 BFGS: 968 22:41:30 -1546.223155 1.7216 BFGS: 969 22:41:30 -1546.223284 1.7348 BFGS: 970 22:41:31 -1546.223616 1.7569 BFGS: 971 22:41:31 -1546.224488 1.7938 BFGS: 972 22:41:31 -1546.226755 1.8526 BFGS: 973 22:41:31 -1546.232645 1.9401 BFGS: 974 22:41:31 -1546.247435 2.0636 BFGS: 975 22:41:31 -1546.280469 2.1407 BFGS: 976 22:41:31 -1546.347689 1.9830 BFGS: 977 22:41:31 -1546.433035 1.3103 BFGS: 978 22:41:31 -1546.489722 0.7063 BFGS: 979 22:41:31 -1546.502780 0.6661 BFGS: 980 22:41:31 -1546.504034 0.6375 BFGS: 981 22:41:31 -1546.504475 0.6259 BFGS: 982 22:41:32 -1546.504766 0.6118 BFGS: 983 22:41:32 -1546.504837 0.6121 BFGS: 984 22:41:32 -1546.505608 0.6077 BFGS: 985 22:41:32 -1546.507035 0.6074 BFGS: 986 22:41:32 -1546.511322 0.5844 BFGS: 987 22:41:32 -1546.519775 0.5631 BFGS: 988 22:41:32 -1546.535516 0.6672 BFGS: 989 22:41:32 -1546.552590 0.5764 BFGS: 990 22:41:32 -1546.561597 0.3667 BFGS: 991 22:41:32 -1546.563198 0.3120 BFGS: 992 22:41:32 -1546.563334 0.3100 BFGS: 993 22:41:32 -1546.563383 0.3075 BFGS: 994 22:41:33 -1546.563405 0.3042 BFGS: 995 22:41:33 -1546.563411 0.3035 BFGS: 996 22:41:33 -1546.563441 0.3006 BFGS: 997 22:41:33 -1546.563473 0.2984 BFGS: 998 22:41:33 -1546.563552 0.2956 BFGS: 999 22:41:33 -1546.563747 0.2911 BFGS: 1000 22:41:33 -1546.564234 0.2828 BFGS: 1001 22:41:33 -1546.565412 0.2661 BFGS: 1002 22:41:33 -1546.568049 0.2339 BFGS: 1003 22:41:33 -1546.572537 0.1921 BFGS: 1004 22:41:33 -1546.577361 0.2049 BFGS: 1005 22:41:33 -1546.583344 0.1917 BFGS: 1006 22:41:34 -1546.587475 0.1397 BFGS: 1007 22:41:34 -1546.587787 0.1351 BFGS: 1008 22:41:34 -1546.587818 0.1307 BFGS: 1009 22:41:34 -1546.587821 0.1311 BFGS: 1010 22:41:34 -1546.587828 0.1319 BFGS: 1011 22:41:34 -1546.587834 0.1322 BFGS: 1012 22:41:34 -1546.587859 0.1323 BFGS: 1013 22:41:34 -1546.587913 0.1311 BFGS: 1014 22:41:34 -1546.588052 0.1256 BFGS: 1015 22:41:34 -1546.588353 0.1098 BFGS: 1016 22:41:34 -1546.588881 0.0837 BFGS: 1017 22:41:34 -1546.589475 0.0497 BFGS: 1018 22:41:35 -1546.589824 0.0200 BFGS: 1019 22:41:35 -1546.589894 0.0041 BFGS: 1020 22:41:35 -1546.589898 0.0009 BFGS: 1021 22:41:35 -1546.589898 0.0000 BFGS: 1022 22:41:35 -1546.589898 0.0000 BFGS: 1023 22:41:35 -1546.589898 0.0000 BFGS: 1024 22:41:35 -1546.589898 0.0000 BFGS: 1025 22:41:35 -1546.589898 0.0000 BFGS: 1026 22:41:35 -1546.589898 0.0000 BFGS: 1027 22:41:35 -1546.589898 0.0000 Minimization converged after 1027 steps. Maximum force component: 1.4523739600655909e-08 eV/Angstrom Maximum stress component: 6.500315096390068e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.07368338e-15 0.00000000e+00 5.00000000e-01] [1.03699040e-15 4.73811131e-02 2.50000000e-01] [3.18263776e-15 9.52618887e-01 7.50000000e-01] [3.33840518e-01 2.47542692e-01 9.83351196e-01] [6.66159482e-01 2.47542692e-01 5.16648804e-01] [6.66159482e-01 7.52457308e-01 1.66488041e-02] [3.33840518e-01 7.52457308e-01 4.83351196e-01] [6.80003576e-01 1.46890062e-01 9.76296299e-01] [3.19996424e-01 1.46890062e-01 5.23703701e-01] [3.19996424e-01 8.53109938e-01 2.37037010e-02] [6.80003576e-01 8.53109938e-01 4.76296299e-01] [1.55235848e-01 1.74623553e-01 6.00208888e-02] [8.44764152e-01 1.74623553e-01 4.39979111e-01] [8.44764152e-01 8.25376447e-01 9.39979111e-01] [1.55235848e-01 8.25376447e-01 5.60020889e-01] [3.76201926e-01 5.96953559e-01 9.98454104e-01] [6.23798074e-01 5.96953559e-01 5.01545896e-01] [6.23798074e-01 4.03046441e-01 1.54589552e-03] [3.76201926e-01 4.03046441e-01 4.98454104e-01] [5.64199017e-01 9.45312412e-01 9.63120322e-01] [4.35800983e-01 9.45312412e-01 5.36879678e-01] [4.35800983e-01 5.46875877e-02 3.68796778e-02] [5.64199017e-01 5.46875877e-02 4.63120322e-01] [8.16571060e-01 5.71893615e-01 7.61240894e-02] [1.83428940e-01 5.71893615e-01 4.23875911e-01] [1.83428940e-01 4.28106385e-01 9.23875911e-01] [8.16571060e-01 4.28106385e-01 5.76124089e-01] [8.03542553e-01 4.43145880e-01 2.54254298e-01] [1.96457447e-01 4.43145880e-01 2.45745702e-01] [1.96457447e-01 5.56854120e-01 7.45745702e-01] [8.03542553e-01 5.56854120e-01 7.54254298e-01] [9.46695277e-02 6.92807978e-01 4.11536017e-02] [9.05330472e-01 6.92807978e-01 4.58846398e-01] [9.05330472e-01 3.07192022e-01 9.58846398e-01] [9.46695277e-02 3.07192022e-01 5.41153602e-01] [5.00000000e-01 1.57918041e-01 2.50000000e-01] [5.00000000e-01 8.42081959e-01 7.50000000e-01] [9.17596164e-01 1.01804819e-01 8.58252097e-01] [8.24038356e-02 1.01804819e-01 6.41747903e-01] [8.24038356e-02 8.98195181e-01 1.41747903e-01] [9.17596164e-01 8.98195181e-01 3.58252097e-01] [6.45867369e-01 7.02749844e-01 1.79250243e-01] [3.54132631e-01 7.02749844e-01 3.20749757e-01] [3.54132631e-01 2.97250156e-01 8.20749757e-01] [6.45867369e-01 2.97250156e-01 6.79250243e-01] [7.18090439e-01 4.32798499e-01 3.99361199e-01] [2.81909561e-01 4.32798499e-01 1.00638801e-01] [2.81909561e-01 5.67201501e-01 6.00638801e-01] [7.18090439e-01 5.67201501e-01 8.99361199e-01] [1.74436472e-01 7.55968027e-01 8.63534172e-01] [8.25563528e-01 7.55968027e-01 6.36465828e-01] [8.25563528e-01 2.44031973e-01 1.36465828e-01] [1.74436472e-01 2.44031973e-01 3.63534172e-01]] cellpar = Cell([[3.2123217068702554, -6.411981934201544e-19, -0.16074558673892966], [-1.008224173490448e-17, 6.29220434579882, 5.801024081908451e-17], [-4.6002852319399015, 6.149934647789553e-17, 9.998266064279285]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.60777046e-26 -1.00228293e-08 -9.24051885e-26] [-1.60599661e-26 1.00228293e-08 9.24043009e-26] [ 2.66652500e-09 -1.73630364e-09 2.71277943e-09] [-2.66652500e-09 -1.73630364e-09 -2.71277943e-09] [-2.66652500e-09 1.73630364e-09 -2.71277943e-09] [ 2.66652500e-09 1.73630364e-09 2.71277943e-09] [-4.02452041e-09 3.82420437e-10 4.72488647e-09] [ 4.02452041e-09 3.82420437e-10 -4.72488647e-09] [ 4.02452041e-09 -3.82420437e-10 -4.72488647e-09] [-4.02452041e-09 -3.82420437e-10 4.72488647e-09] [ 6.99620839e-10 -1.03200739e-08 -8.52508462e-10] [-6.99620839e-10 -1.03200739e-08 8.52508462e-10] [-6.99620839e-10 1.03200739e-08 8.52508462e-10] [ 6.99620839e-10 1.03200739e-08 -8.52508462e-10] [ 5.82353859e-10 6.57408403e-09 -5.30967240e-09] [-5.82353859e-10 6.57408403e-09 5.30967240e-09] [-5.82353859e-10 -6.57408403e-09 5.30967240e-09] [ 5.82353859e-10 -6.57408403e-09 -5.30967240e-09] [-1.03060094e-08 -5.14835303e-09 1.57573017e-09] [ 1.03060094e-08 -5.14835303e-09 -1.57573017e-09] [ 1.03060094e-08 5.14835303e-09 -1.57573017e-09] [-1.03060094e-08 5.14835303e-09 1.57573017e-09] [-2.04112529e-09 7.55896974e-10 7.62374491e-09] [ 2.04112529e-09 7.55896974e-10 -7.62374491e-09] [ 2.04112529e-09 -7.55896974e-10 -7.62374491e-09] [-2.04112529e-09 -7.55896974e-10 7.62374491e-09] [-1.01586025e-08 8.46873003e-10 2.84497555e-09] [ 1.01586025e-08 8.46873003e-10 -2.84497555e-09] [ 1.01586025e-08 -8.46873003e-10 -2.84497555e-09] [-1.01586025e-08 -8.46873003e-10 2.84497555e-09] [ 4.94021346e-09 -9.73452693e-09 5.42826087e-09] [-4.94021346e-09 -9.73452693e-09 -5.42826087e-09] [-4.94021346e-09 9.73452693e-09 -5.42826087e-09] [ 4.94021346e-09 9.73452693e-09 5.42826087e-09] [-1.22881531e-26 7.64772174e-09 7.04087983e-26] [ 1.22542395e-26 -7.64772174e-09 -7.05072747e-26] [ 5.70051945e-10 8.10614337e-10 -9.89337012e-09] [-5.70051945e-10 8.10614337e-10 9.89337012e-09] [-5.70051945e-10 -8.10614337e-10 9.89337012e-09] [ 5.70051945e-10 -8.10614337e-10 -9.89337012e-09] [-1.82012740e-09 3.49147167e-09 -6.50641898e-09] [ 1.82012740e-09 3.49147167e-09 6.50641898e-09] [ 1.82012740e-09 -3.49147167e-09 6.50641898e-09] [-1.82012740e-09 -3.49147167e-09 -6.50641898e-09] [-3.65088686e-09 -7.96469599e-09 -3.38142573e-09] [ 3.65088686e-09 -7.96469599e-09 3.38142573e-09] [ 3.65088686e-09 7.96469599e-09 3.38142573e-09] [-3.65088686e-09 7.96469599e-09 -3.38142573e-09] [ 1.45237396e-08 1.76759907e-09 -5.98904941e-10] [-1.45237396e-08 1.76759907e-09 5.98904941e-10] [-1.45237396e-08 -1.76759907e-09 5.98904941e-10] [ 1.45237396e-08 -1.76759907e-09 -5.98904941e-10]] stress = [-3.67506528e-10 -6.50031510e-10 -3.84450933e-10 8.12859278e-28 -2.88540924e-10 2.17616882e-27] energy per atom = -28.640553662053367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP54_13_ae8g_f4g, while relaxed is A2B_mP54_13_af8g_e4g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.