element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 19:34:01 -201.048009 22.2482 BFGS: 1 19:34:01 -225.848230 18.3122 BFGS: 2 19:34:01 -246.495045 15.9565 BFGS: 3 19:34:01 -263.541302 15.8188 BFGS: 4 19:34:01 -281.390593 10.7462 BFGS: 5 19:34:01 -293.718323 9.0252 BFGS: 6 19:34:01 -302.178214 6.2451 BFGS: 7 19:34:01 -308.809584 4.7093 BFGS: 8 19:34:01 -312.881147 5.3738 BFGS: 9 19:34:01 -315.811822 3.9723 BFGS: 10 19:34:01 -316.971893 3.5582 BFGS: 11 19:34:01 -317.890210 4.0154 BFGS: 12 19:34:01 -318.711732 4.1453 BFGS: 13 19:34:01 -319.553423 4.3690 BFGS: 14 19:34:01 -320.423842 4.5712 BFGS: 15 19:34:01 -321.315019 4.7591 BFGS: 16 19:34:01 -322.207568 4.9526 BFGS: 17 19:34:01 -323.116345 5.1358 BFGS: 18 19:34:01 -324.035178 5.3098 BFGS: 19 19:34:01 -324.968575 5.4726 BFGS: 20 19:34:01 -325.917587 5.6237 BFGS: 21 19:34:01 -326.884024 5.7620 BFGS: 22 19:34:01 -327.869284 5.8864 BFGS: 23 19:34:01 -328.874192 5.9957 BFGS: 24 19:34:01 -329.898597 6.0884 BFGS: 25 19:34:01 -330.941434 6.1636 BFGS: 26 19:34:01 -331.998828 6.2204 BFGS: 27 19:34:01 -333.067035 6.2537 BFGS: 28 19:34:01 -334.136957 6.2632 BFGS: 29 19:34:02 -335.204656 6.2581 BFGS: 30 19:34:02 -336.267556 6.2156 BFGS: 31 19:34:02 -337.296717 6.1360 BFGS: 32 19:34:02 -338.264583 6.0056 BFGS: 33 19:34:02 -339.162988 5.8176 BFGS: 34 19:34:02 -340.005736 5.7326 BFGS: 35 19:34:02 -340.802968 5.6680 BFGS: 36 19:34:02 -341.566281 5.5727 BFGS: 37 19:34:02 -342.305016 5.4517 BFGS: 38 19:34:02 -343.027203 5.5588 BFGS: 39 19:34:02 -343.737086 5.6658 BFGS: 40 19:34:02 -344.430407 5.6559 BFGS: 41 19:34:02 -345.107386 5.5321 BFGS: 42 19:34:02 -345.780812 5.3003 BFGS: 43 19:34:02 -346.459689 4.9796 BFGS: 44 19:34:02 -347.150860 4.5780 BFGS: 45 19:34:02 -347.860115 4.4536 BFGS: 46 19:34:02 -348.586351 4.7354 BFGS: 47 19:34:02 -349.328043 5.0309 BFGS: 48 19:34:02 -350.077911 5.3298 BFGS: 49 19:34:02 -350.826748 5.6280 BFGS: 50 19:34:02 -351.554650 5.8863 BFGS: 51 19:34:02 -352.244890 6.0895 BFGS: 52 19:34:02 -352.878406 6.1617 BFGS: 53 19:34:02 -353.474076 6.1237 BFGS: 54 19:34:02 -354.038664 5.8937 BFGS: 55 19:34:02 -354.621893 5.6188 BFGS: 56 19:34:02 -355.194702 5.1856 BFGS: 57 19:34:02 -355.812521 4.8017 BFGS: 58 19:34:02 -356.419529 4.3320 BFGS: 59 19:34:02 -357.058684 4.4023 BFGS: 60 19:34:02 -357.703117 4.5596 BFGS: 61 19:34:02 -358.362204 4.7003 BFGS: 62 19:34:02 -359.028216 4.8167 BFGS: 63 19:34:02 -359.699832 4.9979 BFGS: 64 19:34:02 -360.374392 5.3713 BFGS: 65 19:34:02 -361.050840 5.7917 BFGS: 66 19:34:02 -361.741175 5.7460 BFGS: 67 19:34:03 -362.434524 5.7503 BFGS: 68 19:34:03 -363.142492 5.7873 BFGS: 69 19:34:03 -363.881116 6.0293 BFGS: 70 19:34:03 -364.670547 6.2739 BFGS: 71 19:34:03 -365.536845 6.5210 BFGS: 72 19:34:03 -366.516134 6.7761 BFGS: 73 19:34:03 -367.650252 7.0313 BFGS: 74 19:34:03 -368.998995 7.2843 BFGS: 75 19:34:03 -370.648973 7.5196 BFGS: 76 19:34:03 -372.726680 7.7616 BFGS: 77 19:34:03 -375.394382 8.0477 BFGS: 78 19:34:03 -378.808528 8.5683 BFGS: 79 19:34:03 -382.566755 9.7845 BFGS: 80 19:34:03 -386.244045 11.0756 BFGS: 81 19:34:03 -389.905666 13.0351 BFGS: 82 19:34:03 -393.806414 15.1656 BFGS: 83 19:34:03 -397.505730 17.1402 BFGS: 84 19:34:03 -401.416477 17.9885 BFGS: 85 19:34:03 -405.204152 16.1304 BFGS: 86 19:34:03 -407.549314 12.1010 BFGS: 87 19:34:03 -409.705177 9.2085 BFGS: 88 19:34:03 -411.528173 8.4277 BFGS: 89 19:34:03 -413.266103 7.8138 BFGS: 90 19:34:03 -414.834665 7.3182 BFGS: 91 19:34:03 -416.333031 6.9216 BFGS: 92 19:34:03 -417.728432 6.6135 BFGS: 93 19:34:03 -419.069705 6.3452 BFGS: 94 19:34:03 -420.361369 6.1262 BFGS: 95 19:34:03 -421.625082 5.9287 BFGS: 96 19:34:03 -422.872313 5.7482 BFGS: 97 19:34:03 -424.113964 5.7061 BFGS: 98 19:34:03 -425.357652 5.8692 BFGS: 99 19:34:03 -426.601474 6.0338 BFGS: 100 19:34:03 -427.847407 6.1984 BFGS: 101 19:34:03 -429.097536 6.3617 BFGS: 102 19:34:03 -430.351439 6.5271 BFGS: 103 19:34:03 -431.613215 6.6957 BFGS: 104 19:34:04 -432.886230 6.8691 BFGS: 105 19:34:04 -434.176833 7.0462 BFGS: 106 19:34:04 -435.494390 7.2389 BFGS: 107 19:34:04 -436.850548 7.6068 BFGS: 108 19:34:04 -438.261842 8.0048 BFGS: 109 19:34:04 -439.748288 8.4326 BFGS: 110 19:34:04 -441.329287 8.8953 BFGS: 111 19:34:04 -443.013352 9.3904 BFGS: 112 19:34:04 -444.804038 9.9066 BFGS: 113 19:34:04 -446.682505 10.4402 BFGS: 114 19:34:04 -448.631776 10.9767 BFGS: 115 19:34:04 -450.636625 11.5093 BFGS: 116 19:34:04 -452.690025 12.0314 BFGS: 117 19:34:04 -454.800443 12.5323 BFGS: 118 19:34:04 -456.989603 13.0027 BFGS: 119 19:34:04 -459.292192 13.4269 BFGS: 120 19:34:04 -461.774253 13.7871 BFGS: 121 19:34:04 -464.551301 14.0660 BFGS: 122 19:34:04 -467.797387 14.2461 BFGS: 123 19:34:04 -471.571111 14.3167 BFGS: 124 19:34:04 -475.776251 14.2858 BFGS: 125 19:34:04 -480.185223 14.1802 BFGS: 126 19:34:04 -483.948167 14.0012 BFGS: 127 19:34:04 -486.367395 13.8573 BFGS: 128 19:34:04 -488.550785 13.7673 BFGS: 129 19:34:04 -490.880104 13.7467 BFGS: 130 19:34:04 -493.310256 13.8173 BFGS: 131 19:34:04 -495.791652 14.0780 BFGS: 132 19:34:04 -498.041112 14.6393 BFGS: 133 19:34:04 -500.826839 15.4992 BFGS: 134 19:34:04 -504.255096 16.5397 BFGS: 135 19:34:04 -508.177925 17.7310 BFGS: 136 19:34:04 -512.579290 18.2291 BFGS: 137 19:34:05 -516.300742 15.9492 BFGS: 138 19:34:05 -517.616195 14.9664 BFGS: 139 19:34:05 -518.898404 14.3751 BFGS: 140 19:34:05 -520.014704 14.5255 BFGS: 141 19:34:05 -521.143309 14.8085 BFGS: 142 19:34:05 -522.386286 15.1752 BFGS: 143 19:34:05 -523.668231 15.5868 BFGS: 144 19:34:05 -524.986552 16.0110 BFGS: 145 19:34:05 -526.321548 16.4255 BFGS: 146 19:34:05 -527.658513 16.8127 BFGS: 147 19:34:05 -528.991228 17.1555 BFGS: 148 19:34:05 -530.302968 17.4374 BFGS: 149 19:34:05 -531.592539 17.6458 BFGS: 150 19:34:05 -532.848737 17.7689 BFGS: 151 19:34:05 -534.059627 17.7951 BFGS: 152 19:34:05 -535.220175 17.7176 BFGS: 153 19:34:05 -536.323712 17.5418 BFGS: 154 19:34:05 -537.366647 17.2546 BFGS: 155 19:34:05 -538.345546 16.8718 BFGS: 156 19:34:05 -539.261849 16.4017 BFGS: 157 19:34:05 -540.115878 15.8614 BFGS: 158 19:34:05 -540.912141 15.2605 BFGS: 159 19:34:05 -541.655226 14.6190 BFGS: 160 19:34:05 -542.348803 13.9500 BFGS: 161 19:34:05 -543.000670 13.2660 BFGS: 162 19:34:05 -543.615625 12.5778 BFGS: 163 19:34:05 -544.199798 11.8938 BFGS: 164 19:34:05 -544.757399 11.2220 BFGS: 165 19:34:05 -545.293511 10.5649 BFGS: 166 19:34:05 -545.811696 10.7374 BFGS: 167 19:34:05 -546.315668 10.9807 BFGS: 168 19:34:05 -546.807320 11.2086 BFGS: 169 19:34:05 -547.289909 11.4193 BFGS: 170 19:34:06 -547.765684 11.6141 BFGS: 171 19:34:06 -548.237106 11.7946 BFGS: 172 19:34:06 -548.704442 11.9625 BFGS: 173 19:34:06 -549.171757 12.1121 BFGS: 174 19:34:06 -549.635054 12.2536 BFGS: 175 19:34:06 -550.103004 12.3741 BFGS: 176 19:34:06 -550.559858 12.5021 BFGS: 177 19:34:06 -551.023927 12.5932 BFGS: 178 19:34:06 -551.459332 12.6949 BFGS: 179 19:34:06 -551.895315 12.7691 BFGS: 180 19:34:06 -552.315600 12.8438 BFGS: 181 19:34:06 -552.728948 12.9043 BFGS: 182 19:34:06 -553.132513 12.9602 BFGS: 183 19:34:06 -553.529768 13.0071 BFGS: 184 19:34:06 -553.921521 13.0463 BFGS: 185 19:34:06 -554.309841 13.0717 BFGS: 186 19:34:06 -554.697686 13.0927 BFGS: 187 19:34:06 -555.086153 13.1007 BFGS: 188 19:34:06 -555.474129 13.1021 BFGS: 189 19:34:06 -555.864290 13.0992 BFGS: 190 19:34:06 -556.255297 13.0886 BFGS: 191 19:34:06 -556.650195 13.0711 BFGS: 192 19:34:06 -557.048241 13.0461 BFGS: 193 19:34:06 -557.450549 13.0167 BFGS: 194 19:34:06 -557.857972 12.9796 BFGS: 195 19:34:06 -558.271378 12.9386 BFGS: 196 19:34:06 -558.689616 12.8922 BFGS: 197 19:34:06 -559.114676 12.8423 BFGS: 198 19:34:06 -559.546059 12.7869 BFGS: 199 19:34:06 -559.984539 12.7275 BFGS: 200 19:34:06 -560.431396 12.6660 BFGS: 201 19:34:07 -560.886476 12.6026 BFGS: 202 19:34:07 -561.349664 12.5326 BFGS: 203 19:34:07 -561.822112 12.4617 BFGS: 204 19:34:07 -562.304206 12.3865 BFGS: 205 19:34:07 -562.797888 12.3133 BFGS: 206 19:34:07 -563.300329 12.2319 BFGS: 207 19:34:07 -563.813541 12.1581 BFGS: 208 19:34:07 -564.336373 12.0687 BFGS: 209 19:34:07 -564.871431 12.0030 BFGS: 210 19:34:07 -565.408492 11.8552 BFGS: 211 19:34:07 -565.955642 11.7311 BFGS: 212 19:34:07 -566.534467 11.6647 BFGS: 213 19:34:07 -567.118317 11.5575 BFGS: 214 19:34:07 -567.720363 11.5058 BFGS: 215 19:34:07 -568.236955 11.6949 BFGS: 216 19:34:07 -568.916629 11.5453 BFGS: 217 19:34:07 -569.572800 11.4457 BFGS: 218 19:34:07 -570.277242 11.3145 BFGS: 219 19:34:07 -570.962682 11.2251 BFGS: 220 19:34:07 -571.778715 11.0001 BFGS: 221 19:34:07 -572.526451 10.8773 BFGS: 222 19:34:07 -573.294843 10.7641 BFGS: 223 19:34:07 -574.089245 10.6553 BFGS: 224 19:34:07 -574.908238 10.5383 BFGS: 225 19:34:07 -575.754798 10.4279 BFGS: 226 19:34:07 -576.628867 10.3911 BFGS: 227 19:34:07 -577.532943 10.3996 BFGS: 228 19:34:07 -578.468270 10.4108 BFGS: 229 19:34:07 -579.437823 10.4190 BFGS: 230 19:34:07 -580.443986 10.4307 BFGS: 231 19:34:08 -581.490647 10.4422 BFGS: 232 19:34:08 -582.580408 10.4500 BFGS: 233 19:34:08 -583.716849 10.7353 BFGS: 234 19:34:08 -584.904396 11.0385 BFGS: 235 19:34:08 -586.148265 11.3375 BFGS: 236 19:34:08 -587.452938 11.6276 BFGS: 237 19:34:08 -588.824060 11.9115 BFGS: 238 19:34:08 -590.268473 12.1851 BFGS: 239 19:34:08 -591.793156 12.4515 BFGS: 240 19:34:08 -593.405003 12.7069 BFGS: 241 19:34:08 -595.113180 12.9475 BFGS: 242 19:34:08 -596.927110 13.1721 BFGS: 243 19:34:08 -598.856041 13.3816 BFGS: 244 19:34:08 -600.909579 13.5755 BFGS: 245 19:34:08 -603.098041 13.7506 BFGS: 246 19:34:08 -605.431979 13.9070 BFGS: 247 19:34:08 -607.920311 14.0442 BFGS: 248 19:34:08 -610.570875 14.1609 BFGS: 249 19:34:08 -613.389448 14.2528 BFGS: 250 19:34:08 -616.375582 14.3315 BFGS: 251 19:34:08 -619.520949 14.3903 BFGS: 252 19:34:08 -622.807769 14.4319 BFGS: 253 19:34:08 -626.208415 14.4413 BFGS: 254 19:34:08 -629.678688 14.4423 BFGS: 255 19:34:08 -633.161606 14.4286 BFGS: 256 19:34:08 -636.621215 14.3694 BFGS: 257 19:34:08 -639.986634 14.3211 BFGS: 258 19:34:08 -643.217012 14.2585 BFGS: 259 19:34:08 -646.311446 14.2069 BFGS: 260 19:34:09 -649.285970 14.1549 BFGS: 261 19:34:09 -652.165291 14.1149 BFGS: 262 19:34:09 -654.980976 14.0806 BFGS: 263 19:34:09 -657.763437 14.0576 BFGS: 264 19:34:09 -660.540785 14.0418 BFGS: 265 19:34:09 -663.336950 14.0367 BFGS: 266 19:34:09 -666.175589 14.0228 BFGS: 267 19:34:09 -669.078856 14.0042 BFGS: 268 19:34:09 -672.067198 13.9753 BFGS: 269 19:34:09 -675.158209 13.9172 BFGS: 270 19:34:09 -677.418217 13.8512 BFGS: 271 19:34:09 -679.020509 13.7897 BFGS: 272 19:34:09 -680.244960 13.7316 BFGS: 273 19:34:09 -681.263473 13.6736 BFGS: 274 19:34:09 -682.172200 13.7183 BFGS: 275 19:34:09 -683.019681 14.0562 BFGS: 276 19:34:09 -683.832712 14.3053 BFGS: 277 19:34:09 -684.627153 14.4855 BFGS: 278 19:34:09 -685.410938 14.6054 BFGS: 279 19:34:09 -686.188998 14.6774 BFGS: 280 19:34:09 -686.963616 14.7072 BFGS: 281 19:34:09 -687.736473 14.7025 BFGS: 282 19:34:09 -688.508531 14.6667 BFGS: 283 19:34:09 -689.278135 14.6014 BFGS: 284 19:34:09 -690.045465 14.5188 BFGS: 285 19:34:09 -690.810476 14.4117 BFGS: 286 19:34:09 -691.573445 14.2949 BFGS: 287 19:34:09 -692.333311 14.1609 BFGS: 288 19:34:09 -693.091130 14.0179 BFGS: 289 19:34:10 -693.844664 13.8616 BFGS: 290 19:34:10 -694.593355 13.7010 BFGS: 291 19:34:10 -695.337202 13.5317 BFGS: 292 19:34:10 -696.075980 13.3590 BFGS: 293 19:34:10 -696.809151 13.1800 BFGS: 294 19:34:10 -697.535765 13.0402 BFGS: 295 19:34:10 -698.255720 12.9978 BFGS: 296 19:34:10 -698.968867 12.9430 BFGS: 297 19:34:10 -699.674072 12.8767 BFGS: 298 19:34:10 -700.371454 12.7981 BFGS: 299 19:34:10 -701.059404 12.7106 BFGS: 300 19:34:10 -701.738583 12.6134 BFGS: 301 19:34:10 -702.407366 12.5064 BFGS: 302 19:34:10 -703.065885 12.3924 BFGS: 303 19:34:10 -703.712739 12.2685 BFGS: 304 19:34:10 -704.347341 12.1390 BFGS: 305 19:34:10 -704.969380 12.0037 BFGS: 306 19:34:10 -705.578611 11.8625 BFGS: 307 19:34:10 -706.173828 11.8012 BFGS: 308 19:34:10 -706.753712 11.7617 BFGS: 309 19:34:10 -707.318799 11.7219 BFGS: 310 19:34:10 -707.868430 11.6761 BFGS: 311 19:34:10 -708.401763 11.6247 BFGS: 312 19:34:10 -708.918811 11.5727 BFGS: 313 19:34:10 -709.417725 11.5115 BFGS: 314 19:34:10 -709.900019 11.4508 BFGS: 315 19:34:10 -710.364246 11.3825 BFGS: 316 19:34:11 -710.811248 11.3132 BFGS: 317 19:34:11 -711.240251 11.2373 BFGS: 318 19:34:11 -711.652069 11.1603 BFGS: 319 19:34:11 -712.046219 11.0773 BFGS: 320 19:34:11 -712.423861 10.9970 BFGS: 321 19:34:11 -712.784176 10.9082 BFGS: 322 19:34:11 -713.129349 10.8184 BFGS: 323 19:34:11 -713.458722 11.0927 BFGS: 324 19:34:11 -713.773786 11.3826 BFGS: 325 19:34:11 -714.074811 11.6517 BFGS: 326 19:34:11 -714.362946 11.9095 BFGS: 327 19:34:11 -714.638935 12.1469 BFGS: 328 19:34:11 -714.903857 12.3729 BFGS: 329 19:34:11 -715.158514 12.5795 BFGS: 330 19:34:11 -715.404180 12.7756 BFGS: 331 19:34:11 -715.641298 12.9529 BFGS: 332 19:34:11 -715.871012 13.1204 BFGS: 333 19:34:11 -716.094329 13.2732 BFGS: 334 19:34:11 -716.311969 13.4154 BFGS: 335 19:34:11 -716.524729 13.5447 BFGS: 336 19:34:11 -716.733665 13.6630 BFGS: 337 19:34:11 -716.938885 13.7820 BFGS: 338 19:34:11 -717.141245 13.8780 BFGS: 339 19:34:11 -717.341097 13.9731 BFGS: 340 19:34:11 -717.538923 14.0529 BFGS: 341 19:34:11 -717.735114 14.1312 BFGS: 342 19:34:11 -717.930034 14.1967 BFGS: 343 19:34:12 -718.123981 14.2604 BFGS: 344 19:34:12 -718.317261 14.3135 BFGS: 345 19:34:12 -718.510130 14.3647 BFGS: 346 19:34:12 -718.702642 14.4072 BFGS: 347 19:34:12 -718.895166 14.4479 BFGS: 348 19:34:12 -719.087473 14.4812 BFGS: 349 19:34:12 -719.280004 14.5116 BFGS: 350 19:34:12 -719.472687 14.5371 BFGS: 351 19:34:12 -719.665651 14.5591 BFGS: 352 19:34:12 -719.858901 14.5771 BFGS: 353 19:34:12 -720.052522 14.5923 BFGS: 354 19:34:12 -720.246385 14.6038 BFGS: 355 19:34:12 -720.440569 14.6140 BFGS: 356 19:34:12 -720.635346 14.6186 BFGS: 357 19:34:12 -720.830253 14.6224 BFGS: 358 19:34:12 -721.025655 14.6233 BFGS: 359 19:34:12 -721.221458 14.6224 BFGS: 360 19:34:12 -721.417687 14.6190 BFGS: 361 19:34:12 -721.614355 14.6138 BFGS: 362 19:34:12 -721.811369 14.6066 BFGS: 363 19:34:12 -722.008782 14.5977 BFGS: 364 19:34:12 -722.206573 14.5873 BFGS: 365 19:34:12 -722.404736 14.5756 BFGS: 366 19:34:12 -722.603262 14.5626 BFGS: 367 19:34:12 -722.802482 14.5556 BFGS: 368 19:34:12 -723.001461 14.5420 BFGS: 369 19:34:13 -723.201125 14.5266 BFGS: 370 19:34:13 -723.400935 14.5105 BFGS: 371 19:34:13 -723.601284 14.4942 BFGS: 372 19:34:13 -723.802088 14.4816 BFGS: 373 19:34:13 -724.003224 14.4644 BFGS: 374 19:34:13 -724.204694 14.4499 BFGS: 375 19:34:13 -724.406609 14.4321 BFGS: 376 19:34:13 -724.608933 14.4172 BFGS: 377 19:34:13 -724.811779 14.3999 BFGS: 378 19:34:13 -725.014954 14.3857 BFGS: 379 19:34:13 -725.218710 14.3704 BFGS: 380 19:34:13 -725.422975 14.3568 BFGS: 381 19:34:13 -725.627963 14.3440 BFGS: 382 19:34:13 -725.833528 14.3318 BFGS: 383 19:34:13 -726.039805 14.3210 BFGS: 384 19:34:13 -726.246776 14.3111 BFGS: 385 19:34:13 -726.454502 14.3029 BFGS: 386 19:34:13 -726.662984 14.2957 BFGS: 387 19:34:13 -726.872248 14.2903 BFGS: 388 19:34:13 -727.080403 14.2835 BFGS: 389 19:34:13 -727.287899 14.2731 BFGS: 390 19:34:13 -727.493997 14.2605 BFGS: 391 19:34:13 -727.698593 14.2451 BFGS: 392 19:34:13 -727.901219 14.2264 BFGS: 393 19:34:13 -728.101684 14.2044 BFGS: 394 19:34:13 -728.299677 14.1782 BFGS: 395 19:34:14 -728.495116 14.1480 BFGS: 396 19:34:14 -728.687944 14.1127 BFGS: 397 19:34:14 -728.878309 14.0731 BFGS: 398 19:34:14 -729.066434 14.0280 BFGS: 399 19:34:14 -729.252684 13.9784 BFGS: 400 19:34:14 -729.437703 13.9233 BFGS: 401 19:34:14 -729.620515 13.8638 BFGS: 402 19:34:14 -729.803113 13.7991 BFGS: 403 19:34:14 -729.985724 13.7295 BFGS: 404 19:34:14 -730.167763 13.6595 BFGS: 405 19:34:14 -730.350072 13.5775 BFGS: 406 19:34:14 -730.532303 13.4997 BFGS: 407 19:34:14 -730.716292 13.4066 BFGS: 408 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19:34:30 -966.820324 32.7761 BFGS: 767 19:34:30 -969.064079 32.5078 BFGS: 768 19:34:30 -971.520619 32.0990 BFGS: 769 19:34:30 -974.274795 31.5123 BFGS: 770 19:34:30 -977.432394 30.6858 BFGS: 771 19:34:30 -981.118604 29.5035 BFGS: 772 19:34:30 -985.404679 27.7557 BFGS: 773 19:34:30 -989.109644 25.7053 BFGS: 774 19:34:30 -992.504322 23.1611 BFGS: 775 19:34:31 -995.635519 20.2494 BFGS: 776 19:34:31 -998.407042 17.4541 BFGS: 777 19:34:31 -1001.312301 16.8763 BFGS: 778 19:34:31 -1004.171516 16.2102 BFGS: 779 19:34:31 -1006.752322 15.3942 BFGS: 780 19:34:31 -1009.155329 14.3834 BFGS: 781 19:34:31 -1011.412999 13.5855 BFGS: 782 19:34:31 -1013.508080 14.8003 BFGS: 783 19:34:31 -1015.018004 15.7603 BFGS: 784 19:34:31 -1016.221426 16.3948 BFGS: 785 19:34:31 -1017.311839 16.7122 BFGS: 786 19:34:31 -1018.378897 16.8181 BFGS: 787 19:34:31 -1019.459259 16.7918 BFGS: 788 19:34:31 -1020.567158 16.7057 BFGS: 789 19:34:31 -1021.699842 16.5701 BFGS: 790 19:34:31 -1022.773804 16.4176 BFGS: 791 19:34:31 -1023.698945 16.2545 BFGS: 792 19:34:31 -1024.542832 16.0917 BFGS: 793 19:34:32 -1025.331603 15.9053 BFGS: 794 19:34:32 -1026.085086 15.7163 BFGS: 795 19:34:32 -1026.810828 15.5052 BFGS: 796 19:34:32 -1027.515403 15.2765 BFGS: 797 19:34:32 -1028.207378 15.0210 BFGS: 798 19:34:32 -1028.891001 14.7271 BFGS: 799 19:34:32 -1029.585022 14.3926 BFGS: 800 19:34:32 -1030.306192 13.9937 BFGS: 801 19:34:32 -1031.095365 13.5307 BFGS: 802 19:34:32 -1032.007361 12.9884 BFGS: 803 19:34:32 -1033.165109 13.3255 BFGS: 804 19:34:32 -1034.364558 13.4945 BFGS: 805 19:34:32 -1035.617482 13.5124 BFGS: 806 19:34:32 -1036.856232 13.4130 BFGS: 807 19:34:32 -1038.116929 13.2475 BFGS: 808 19:34:33 -1039.417209 13.0355 BFGS: 809 19:34:33 -1040.761076 12.8045 BFGS: 810 19:34:33 -1042.147869 12.5558 BFGS: 811 19:34:33 -1043.570746 12.5210 BFGS: 812 19:34:33 -1045.029079 12.9270 BFGS: 813 19:34:33 -1046.521495 13.3338 BFGS: 814 19:34:33 -1048.056069 13.7504 BFGS: 815 19:34:33 -1049.639555 14.1842 BFGS: 816 19:34:33 -1051.296906 14.6636 BFGS: 817 19:34:33 -1053.070704 15.2170 BFGS: 818 19:34:33 -1055.156612 15.9917 BFGS: 819 19:34:33 -1057.978308 17.1812 BFGS: 820 19:34:33 -1061.781653 18.3917 BFGS: 821 19:34:33 -1064.403827 18.2367 BFGS: 822 19:34:33 -1066.653982 17.7997 BFGS: 823 19:34:33 -1068.232415 16.6994 BFGS: 824 19:34:33 -1069.793372 15.3954 BFGS: 825 19:34:34 -1071.047952 14.3327 BFGS: 826 19:34:34 -1072.088861 13.6445 BFGS: 827 19:34:34 -1073.075650 12.7030 BFGS: 828 19:34:34 -1074.167075 12.0350 BFGS: 829 19:34:34 -1075.131515 12.4973 BFGS: 830 19:34:34 -1076.227707 12.9963 BFGS: 831 19:34:34 -1077.279993 13.0298 BFGS: 832 19:34:34 -1078.147812 12.5577 BFGS: 833 19:34:34 -1078.839495 12.1386 BFGS: 834 19:34:34 -1079.446662 11.7918 BFGS: 835 19:34:34 -1080.095949 12.0290 BFGS: 836 19:34:34 -1080.769352 12.2541 BFGS: 837 19:34:34 -1081.479632 12.1779 BFGS: 838 19:34:34 -1082.220467 12.0565 BFGS: 839 19:34:34 -1082.976031 11.7593 BFGS: 840 19:34:34 -1083.739162 11.9038 BFGS: 841 19:34:34 -1084.477612 12.0480 BFGS: 842 19:34:35 -1085.182787 12.4967 BFGS: 843 19:34:35 -1085.813257 13.2288 BFGS: 844 19:34:35 -1086.335531 14.1861 BFGS: 845 19:34:35 -1086.613753 14.7441 BFGS: 846 19:34:35 -1086.911999 15.1082 BFGS: 847 19:34:35 -1087.414486 15.2961 BFGS: 848 19:34:35 -1087.999118 15.1249 BFGS: 849 19:34:35 -1088.580375 14.4933 BFGS: 850 19:34:35 -1089.354510 14.7624 BFGS: 851 19:34:35 -1090.636125 14.0175 BFGS: 852 19:34:35 -1091.800682 12.6531 BFGS: 853 19:34:35 -1092.783028 12.5425 BFGS: 854 19:34:35 -1093.684917 12.1374 BFGS: 855 19:34:35 -1094.536065 11.5208 BFGS: 856 19:34:35 -1095.341984 10.7682 BFGS: 857 19:34:35 -1096.092568 10.2693 BFGS: 858 19:34:35 -1096.781304 10.1395 BFGS: 859 19:34:35 -1097.376842 10.7733 BFGS: 860 19:34:36 -1097.895722 11.4625 BFGS: 861 19:34:36 -1098.240729 12.0287 BFGS: 862 19:34:36 -1098.485505 12.4412 BFGS: 863 19:34:36 -1098.614880 12.6713 BFGS: 864 19:34:36 -1098.764622 12.9501 BFGS: 865 19:34:36 -1098.852002 12.9741 BFGS: 866 19:34:36 -1098.931423 12.9978 BFGS: 867 19:34:36 -1098.986819 13.0132 BFGS: 868 19:34:36 -1099.055688 13.1306 BFGS: 869 19:34:36 -1099.142271 13.2723 BFGS: 870 19:34:36 -1099.278683 13.5099 BFGS: 871 19:34:36 -1099.472216 13.7173 BFGS: 872 19:34:36 -1099.792872 13.9286 BFGS: 873 19:34:36 -1100.432743 14.0435 BFGS: 874 19:34:36 -1101.742501 13.9637 BFGS: 875 19:34:36 -1103.094851 13.6358 BFGS: 876 19:34:36 -1104.309475 13.2503 BFGS: 877 19:34:36 -1105.336114 12.8659 BFGS: 878 19:34:37 -1106.292751 12.4987 BFGS: 879 19:34:37 -1107.195626 12.1212 BFGS: 880 19:34:37 -1108.075785 11.7310 BFGS: 881 19:34:37 -1108.932609 11.3288 BFGS: 882 19:34:37 -1109.770973 10.9161 BFGS: 883 19:34:37 -1110.580150 10.4879 BFGS: 884 19:34:37 -1111.371195 10.0517 BFGS: 885 19:34:37 -1112.124710 9.6040 BFGS: 886 19:34:37 -1112.860097 9.1467 BFGS: 887 19:34:37 -1113.540993 8.6561 BFGS: 888 19:34:37 -1114.219449 8.1772 BFGS: 889 19:34:37 -1114.815721 7.6402 BFGS: 890 19:34:37 -1115.420662 7.1480 BFGS: 891 19:34:37 -1115.938702 6.5836 BFGS: 892 19:34:37 -1116.442129 6.0551 BFGS: 893 19:34:37 -1116.878960 5.4730 BFGS: 894 19:34:37 -1117.280963 4.8929 BFGS: 895 19:34:37 -1117.626517 4.2860 BFGS: 896 19:34:38 -1117.925826 3.6755 BFGS: 897 19:34:38 -1118.170729 3.0559 BFGS: 898 19:34:38 -1118.362522 2.4326 BFGS: 899 19:34:38 -1118.500323 1.8039 BFGS: 900 19:34:38 -1118.582493 1.6681 BFGS: 901 19:34:38 -1118.608887 1.6430 BFGS: 902 19:34:38 -1118.612645 1.6344 BFGS: 903 19:34:38 -1118.621890 1.6689 BFGS: 904 19:34:38 -1118.624255 1.6831 BFGS: 905 19:34:38 -1118.625766 1.7031 BFGS: 906 19:34:38 -1118.626811 1.7329 BFGS: 907 19:34:38 -1118.627419 1.7599 BFGS: 908 19:34:38 -1118.627795 1.7824 BFGS: 909 19:34:38 -1118.627965 1.7901 BFGS: 910 19:34:38 -1118.628058 1.7924 BFGS: 911 19:34:38 -1118.628092 1.7896 BFGS: 912 19:34:38 -1118.628123 1.7813 BFGS: 913 19:34:38 -1118.628128 1.7761 BFGS: 914 19:34:39 -1118.628132 1.7759 BFGS: 915 19:34:39 -1118.628159 1.7723 BFGS: 916 19:34:39 -1118.628189 1.7691 BFGS: 917 19:34:39 -1118.628229 1.7680 BFGS: 918 19:34:39 -1118.629680 1.7340 BFGS: 919 19:34:39 -1118.631838 1.6982 BFGS: 920 19:34:39 -1118.637549 1.6365 BFGS: 921 19:34:39 -1118.653022 1.5196 BFGS: 922 19:34:39 -1118.688673 1.4589 BFGS: 923 19:34:39 -1118.772633 1.5813 BFGS: 924 19:34:39 -1118.930211 1.6517 BFGS: 925 19:34:39 -1119.129799 1.5720 BFGS: 926 19:34:39 -1119.254412 1.3148 BFGS: 927 19:34:39 -1119.289693 1.3064 BFGS: 928 19:34:39 -1119.293555 1.2835 BFGS: 929 19:34:39 -1119.293992 1.2818 BFGS: 930 19:34:39 -1119.294320 1.2860 BFGS: 931 19:34:39 -1119.294453 1.2941 BFGS: 932 19:34:40 -1119.294529 1.2989 BFGS: 933 19:34:40 -1119.294545 1.3009 BFGS: 934 19:34:40 -1119.294596 1.3083 BFGS: 935 19:34:40 -1119.294632 1.3109 BFGS: 936 19:34:40 -1119.294768 1.3162 BFGS: 937 19:34:40 -1119.295040 1.3211 BFGS: 938 19:34:40 -1119.295791 1.3274 BFGS: 939 19:34:40 -1119.297666 1.3331 BFGS: 940 19:34:40 -1119.302550 1.3339 BFGS: 941 19:34:40 -1119.314930 1.3143 BFGS: 942 19:34:40 -1119.343760 1.3681 BFGS: 943 19:34:40 -1119.415216 1.9113 BFGS: 944 19:34:40 -1119.486522 2.0648 BFGS: 945 19:34:40 -1119.553843 2.0638 BFGS: 946 19:34:40 -1119.618821 2.0436 BFGS: 947 19:34:40 -1119.690680 1.9787 BFGS: 948 19:34:40 -1119.759202 1.9681 BFGS: 949 19:34:41 -1119.836593 1.9426 BFGS: 950 19:34:41 -1119.924654 1.9107 BFGS: 951 19:34:41 -1120.026012 1.9069 BFGS: 952 19:34:41 -1120.141113 1.9430 BFGS: 953 19:34:41 -1120.273054 2.2730 BFGS: 954 19:34:41 -1120.425814 2.6772 BFGS: 955 19:34:41 -1120.601837 3.0805 BFGS: 956 19:34:41 -1120.798989 3.4884 BFGS: 957 19:34:41 -1121.012816 3.8897 BFGS: 958 19:34:41 -1121.234645 4.2779 BFGS: 959 19:34:41 -1121.457984 4.6435 BFGS: 960 19:34:41 -1121.674428 4.9784 BFGS: 961 19:34:41 -1121.883196 5.3073 BFGS: 962 19:34:41 -1122.080728 5.6056 BFGS: 963 19:34:41 -1122.266932 5.9157 BFGS: 964 19:34:41 -1122.437276 6.1758 BFGS: 965 19:34:41 -1122.596255 6.4740 BFGS: 966 19:34:41 -1122.738652 6.7113 BFGS: 967 19:34:42 -1122.867208 6.9696 BFGS: 968 19:34:42 -1122.979980 7.2000 BFGS: 969 19:34:42 -1123.077847 7.4355 BFGS: 970 19:34:42 -1123.161702 7.6499 BFGS: 971 19:34:42 -1123.231253 7.8503 BFGS: 972 19:34:42 -1123.286077 8.0448 BFGS: 973 19:34:42 -1123.326766 8.2377 BFGS: 974 19:34:42 -1123.353791 8.4061 BFGS: 975 19:34:42 -1123.368674 8.5855 BFGS: 976 19:34:42 -1123.373888 8.6398 BFGS: 977 19:34:42 -1123.376750 8.7214 BFGS: 978 19:34:42 -1123.378407 8.7103 BFGS: 979 19:34:42 -1123.380134 8.6795 BFGS: 980 19:34:42 -1123.380905 8.6472 BFGS: 981 19:34:42 -1123.381214 8.6344 BFGS: 982 19:34:42 -1123.381364 8.6168 BFGS: 983 19:34:42 -1123.381382 8.6193 BFGS: 984 19:34:43 -1123.381395 8.6201 BFGS: 985 19:34:43 -1123.381409 8.6203 BFGS: 986 19:34:43 -1123.381412 8.6196 BFGS: 987 19:34:43 -1123.381417 8.6174 BFGS: 988 19:34:43 -1123.381418 8.6167 BFGS: 989 19:34:43 -1123.381420 8.6158 BFGS: 990 19:34:43 -1123.381424 8.6151 BFGS: 991 19:34:43 -1123.381433 8.6142 BFGS: 992 19:34:43 -1123.381454 8.6131 BFGS: 993 19:34:43 -1123.381507 8.6117 BFGS: 994 19:34:43 -1123.381642 8.6097 BFGS: 995 19:34:43 -1123.381989 8.6067 BFGS: 996 19:34:43 -1123.382887 8.6020 BFGS: 997 19:34:43 -1123.385220 8.5940 BFGS: 998 19:34:43 -1123.391292 8.5793 BFGS: 999 19:34:43 -1123.407090 8.5501 BFGS: 1000 19:34:43 -1123.448134 8.4899 BFGS: 1001 19:34:44 -1123.553793 8.3542 BFGS: 1002 19:34:44 -1123.813686 8.0420 BFGS: 1003 19:34:44 -1124.379793 7.4087 BFGS: 1004 19:34:44 -1124.932305 6.8741 BFGS: 1005 19:34:44 -1125.470905 6.4035 BFGS: 1006 19:34:44 -1126.013268 5.9565 BFGS: 1007 19:34:44 -1126.554617 5.5246 BFGS: 1008 19:34:44 -1127.084819 5.0733 BFGS: 1009 19:34:44 -1127.598630 4.6177 BFGS: 1010 19:34:44 -1128.082591 4.1455 BFGS: 1011 19:34:44 -1128.536295 3.6525 BFGS: 1012 19:34:44 -1128.917950 3.1477 BFGS: 1013 19:34:44 -1129.254423 2.8243 BFGS: 1014 19:34:44 -1129.516712 2.9659 BFGS: 1015 19:34:44 -1129.700992 3.1870 BFGS: 1016 19:34:44 -1129.750073 3.3274 BFGS: 1017 19:34:44 -1129.770921 3.4405 BFGS: 1018 19:34:45 -1129.783091 3.4581 BFGS: 1019 19:34:45 -1129.789156 3.4228 BFGS: 1020 19:34:45 -1129.790733 3.4159 BFGS: 1021 19:34:45 -1129.792596 3.4167 BFGS: 1022 19:34:45 -1129.793258 3.4211 BFGS: 1023 19:34:45 -1129.795919 3.4387 BFGS: 1024 19:34:45 -1129.800697 3.4498 BFGS: 1025 19:34:45 -1129.814310 3.4661 BFGS: 1026 19:34:45 -1129.849196 3.4719 BFGS: 1027 19:34:45 -1129.938445 3.4252 BFGS: 1028 19:34:45 -1130.090087 3.4228 BFGS: 1029 19:34:45 -1130.254789 3.4984 BFGS: 1030 19:34:45 -1130.434941 3.4585 BFGS: 1031 19:34:45 -1130.622906 3.3616 BFGS: 1032 19:34:45 -1130.815980 3.2111 BFGS: 1033 19:34:45 -1131.005844 3.0370 BFGS: 1034 19:34:46 -1131.188463 2.8356 BFGS: 1035 19:34:46 -1131.361465 2.6259 BFGS: 1036 19:34:46 -1131.524411 2.3906 BFGS: 1037 19:34:46 -1131.673207 2.1661 BFGS: 1038 19:34:46 -1131.808334 1.9286 BFGS: 1039 19:34:46 -1131.928551 1.6912 BFGS: 1040 19:34:46 -1132.031093 1.4576 BFGS: 1041 19:34:46 -1132.119470 1.2146 BFGS: 1042 19:34:46 -1132.191161 0.9849 BFGS: 1043 19:34:46 -1132.247898 0.7519 BFGS: 1044 19:34:46 -1132.289110 0.5080 BFGS: 1045 19:34:46 -1132.315062 0.3001 BFGS: 1046 19:34:46 -1132.328313 0.0994 BFGS: 1047 19:34:46 -1132.330388 0.0179 BFGS: 1048 19:34:46 -1132.330414 0.0129 BFGS: 1049 19:34:46 -1132.330434 0.0104 BFGS: 1050 19:34:46 -1132.330450 0.0099 BFGS: 1051 19:34:47 -1132.330426 0.0171 BFGS: 1052 19:34:47 -1132.330463 0.0066 BFGS: 1053 19:34:47 -1132.330468 0.0044 BFGS: 1054 19:34:47 -1132.330469 0.0020 BFGS: 1055 19:34:47 -1132.330470 0.0004 BFGS: 1056 19:34:47 -1132.330470 0.0003 BFGS: 1057 19:34:47 -1132.330470 0.0001 BFGS: 1058 19:34:47 -1132.330470 0.0000 BFGS: 1059 19:34:47 -1132.330470 0.0000 BFGS: 1060 19:34:47 -1132.330470 0.0000 BFGS: 1061 19:34:47 -1132.330470 0.0000 BFGS: 1062 19:34:47 -1132.330470 0.0000 BFGS: 1063 19:34:47 -1132.330470 0.0000 BFGS: 1064 19:34:47 -1132.330470 0.0000 BFGS: 1065 19:34:47 -1132.330470 0.0000 BFGS: 1066 19:34:47 -1132.330470 0.0000 Minimization converged after 1066 steps. Maximum force component: 7.836435436113001e-09 eV/Angstrom Maximum stress component: 1.0824931457202389e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.02110846e-01 9.57090959e-01 0.00000000e+00] [6.97889154e-01 4.29090409e-02 4.32324397e-31] [1.97889154e-01 4.57090959e-01 0.00000000e+00] [8.02110846e-01 5.42909041e-01 2.83585519e-31] [1.26506374e-01 2.66777059e-01 5.00000000e-01] [8.73493626e-01 7.33222941e-01 5.00000000e-01] [3.73493626e-01 7.66777059e-01 5.00000000e-01] [6.26506374e-01 2.33222941e-01 5.00000000e-01] [5.53017120e-01 9.29075548e-01 1.07223642e-01] [4.46982880e-01 7.09244521e-02 1.07223642e-01] [9.46982880e-01 4.29075548e-01 8.92776358e-01] [5.30171204e-02 5.70924452e-01 8.92776358e-01] [4.46982880e-01 7.09244521e-02 8.92776358e-01] [5.53017120e-01 9.29075548e-01 8.92776358e-01] [5.30171204e-02 5.70924452e-01 1.07223642e-01] [9.46982880e-01 4.29075548e-01 1.07223642e-01] [8.47191202e-01 6.79941776e-01 1.07678463e-01] [1.52808798e-01 3.20058224e-01 1.07678463e-01] [6.52808798e-01 1.79941776e-01 8.92321537e-01] [3.47191202e-01 8.20058224e-01 8.92321537e-01] [1.52808798e-01 3.20058224e-01 8.92321537e-01] [8.47191202e-01 6.79941776e-01 8.92321537e-01] [3.47191202e-01 8.20058224e-01 1.07678463e-01] [6.52808798e-01 1.79941776e-01 1.07678463e-01] [5.60201130e-01 3.77167216e-01 3.92873526e-01] [4.39798870e-01 6.22832784e-01 3.92873526e-01] [9.39798870e-01 8.77167216e-01 6.07126474e-01] [6.02011301e-02 1.22832784e-01 6.07126474e-01] [4.39798870e-01 6.22832784e-01 6.07126474e-01] [5.60201130e-01 3.77167216e-01 6.07126474e-01] [6.02011301e-02 1.22832784e-01 3.92873526e-01] [9.39798870e-01 8.77167216e-01 3.92873526e-01] [7.25613786e-01 4.03172103e-02 3.18704548e-01] [2.74386214e-01 9.59682790e-01 3.18704548e-01] [7.74386214e-01 5.40317210e-01 6.81295452e-01] [2.25613786e-01 4.59682790e-01 6.81295452e-01] [2.74386214e-01 9.59682790e-01 6.81295452e-01] [7.25613786e-01 4.03172103e-02 6.81295452e-01] [2.25613786e-01 4.59682790e-01 3.18704548e-01] [7.74386214e-01 5.40317210e-01 3.18704548e-01] [6.31546510e-01 7.84060055e-01 2.94074673e-01] [3.68453490e-01 2.15939945e-01 2.94074673e-01] [8.68453490e-01 2.84060055e-01 7.05925327e-01] [1.31546510e-01 7.15939945e-01 7.05925327e-01] [3.68453490e-01 2.15939945e-01 7.05925327e-01] [6.31546510e-01 7.84060055e-01 7.05925327e-01] [1.31546510e-01 7.15939945e-01 2.94074673e-01] [8.68453490e-01 2.84060055e-01 2.94074673e-01]] cellpar = Cell([[4.523209659367474, -3.6717806090563646e-34, 0.0], [5.3833978390132e-35, 8.27105272817618, 0.0], [0.0, 0.0, 5.8738312252757545]]) forces = [[-4.55845308e-09 6.73195461e-09 0.00000000e+00] [ 4.55845308e-09 -6.73195461e-09 0.00000000e+00] [ 4.55845308e-09 6.73195461e-09 0.00000000e+00] [-4.55845308e-09 -6.73195461e-09 0.00000000e+00] [-8.28350695e-10 -7.55361134e-10 0.00000000e+00] [ 8.28350695e-10 7.55361134e-10 -9.26727163e-30] [ 8.28350695e-10 -7.55361134e-10 8.10886268e-30] [-8.28350695e-10 7.55361134e-10 0.00000000e+00] [ 2.36808228e-09 1.47067933e-09 -7.66303945e-09] [-2.36808228e-09 -1.47067933e-09 -7.66303945e-09] [-2.36808228e-09 1.47067933e-09 7.66303945e-09] [ 2.36808228e-09 -1.47067933e-09 7.66303945e-09] [-2.36808228e-09 -1.47067933e-09 7.66303945e-09] [ 2.36808228e-09 1.47067933e-09 7.66303945e-09] [ 2.36808228e-09 -1.47067933e-09 -7.66303945e-09] [-2.36808228e-09 1.47067933e-09 -7.66303945e-09] [ 9.51444491e-10 -2.92843617e-10 5.23381723e-11] [-9.51444491e-10 2.92843617e-10 5.23381723e-11] [-9.51444491e-10 -2.92843617e-10 -5.23381723e-11] [ 9.51444491e-10 2.92843617e-10 -5.23381723e-11] [-9.51444491e-10 2.92843617e-10 -5.23381723e-11] [ 9.51444491e-10 -2.92843617e-10 -5.23381723e-11] [ 9.51444491e-10 2.92843617e-10 5.23381723e-11] [-9.51444491e-10 -2.92843617e-10 5.23381723e-11] [-1.56980261e-09 -3.60902802e-09 -7.83643544e-09] [ 1.56980261e-09 3.60902802e-09 -7.83643544e-09] [ 1.56980261e-09 -3.60902802e-09 7.83643544e-09] [-1.56980261e-09 3.60902802e-09 7.83643544e-09] [ 1.56980261e-09 3.60902802e-09 7.83643544e-09] [-1.56980261e-09 -3.60902802e-09 7.83643544e-09] [-1.56980261e-09 3.60902802e-09 -7.83643544e-09] [ 1.56980261e-09 -3.60902802e-09 -7.83643544e-09] [-6.44182235e-09 -1.55389680e-09 -2.56593279e-09] [ 6.44182235e-09 1.55389680e-09 -2.56593279e-09] [ 6.44182235e-09 -1.55389680e-09 2.56593279e-09] [-6.44182235e-09 1.55389680e-09 2.56593279e-09] [ 6.44182235e-09 1.55389680e-09 2.56593279e-09] [-6.44182235e-09 -1.55389680e-09 2.56593279e-09] [-6.44182235e-09 1.55389680e-09 -2.56593279e-09] [ 6.44182235e-09 -1.55389680e-09 -2.56593279e-09] [-7.52918505e-10 -2.47390788e-09 3.44883903e-09] [ 7.52918505e-10 2.47390788e-09 3.44883903e-09] [ 7.52918505e-10 -2.47390788e-09 -3.44883903e-09] [-7.52918505e-10 2.47390788e-09 -3.44883903e-09] [ 7.52918505e-10 2.47390788e-09 -3.44883903e-09] [-7.52918505e-10 -2.47390788e-09 -3.44883903e-09] [-7.52918505e-10 2.47390788e-09 3.44883903e-09] [ 7.52918505e-10 -2.47390788e-09 3.44883903e-09]] stress = [ 9.00492023e-11 -3.68308662e-12 1.08249315e-10 0.00000000e+00 0.00000000e+00 -6.66261124e-46] energy per atom = -23.590218115088422 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0