element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 17:30:34 -355.773383 22.786487 BFGS: 1 17:30:34 -405.094712 17.590648 BFGS: 2 17:30:35 -434.317736 16.477155 BFGS: 3 17:30:35 -457.324751 9.834802 BFGS: 4 17:30:35 -473.032576 6.688755 BFGS: 5 17:30:35 -481.838513 3.980387 BFGS: 6 17:30:35 -486.357570 1.750195 BFGS: 7 17:30:36 -487.959268 2.632592 BFGS: 8 17:30:36 -488.834554 3.139639 BFGS: 9 17:30:36 -489.580668 3.497981 BFGS: 10 17:30:37 -490.320457 3.787159 BFGS: 11 17:30:37 -491.077885 4.041849 BFGS: 12 17:30:37 -491.854349 4.276986 BFGS: 13 17:30:38 -492.646190 4.499258 BFGS: 14 17:30:38 -493.449139 4.716898 BFGS: 15 17:30:38 -494.261727 4.921810 BFGS: 16 17:30:38 -495.076420 5.118328 BFGS: 17 17:30:39 -495.890605 5.306271 BFGS: 18 17:30:39 -496.702266 5.485362 BFGS: 19 17:30:39 -497.509886 5.655329 BFGS: 20 17:30:39 -498.312351 5.815956 BFGS: 21 17:30:40 -499.108866 5.967098 BFGS: 22 17:30:40 -499.898880 6.108684 BFGS: 23 17:30:40 -500.682042 6.240719 BFGS: 24 17:30:41 -501.458166 6.363278 BFGS: 25 17:30:41 -502.227215 6.476501 BFGS: 26 17:30:41 -502.989293 6.580594 BFGS: 27 17:30:42 -503.744640 6.675825 BFGS: 28 17:30:42 -504.493767 6.766723 BFGS: 29 17:30:43 -505.236944 6.845418 BFGS: 30 17:30:43 -505.974825 6.916390 BFGS: 31 17:30:44 -506.708089 6.980106 BFGS: 32 17:30:44 -507.438093 7.042428 BFGS: 33 17:30:44 -508.165094 7.093293 BFGS: 34 17:30:45 -508.889663 7.138438 BFGS: 35 17:30:46 -509.612526 7.178378 BFGS: 36 17:30:46 -510.334361 7.213612 BFGS: 37 17:30:47 -511.055778 7.244622 BFGS: 38 17:30:47 -511.777313 7.271863 BFGS: 39 17:30:47 -512.499418 7.295759 BFGS: 40 17:30:48 -513.222464 7.316700 BFGS: 41 17:30:48 -513.946745 7.335044 BFGS: 42 17:30:48 -514.672845 7.356510 BFGS: 43 17:30:49 -515.400179 7.370666 BFGS: 44 17:30:49 -516.129561 7.385230 BFGS: 45 17:30:49 -516.860387 7.397940 BFGS: 46 17:30:50 -517.592334 7.407754 BFGS: 47 17:30:51 -518.326141 7.416463 BFGS: 48 17:30:51 -519.062022 7.431112 BFGS: 49 17:30:52 -519.797198 7.438480 BFGS: 50 17:30:53 -520.534434 7.445125 BFGS: 51 17:30:53 -521.274202 7.456590 BFGS: 52 17:30:54 -522.014289 7.462221 BFGS: 53 17:30:54 -522.756410 7.472833 BFGS: 54 17:30:55 -523.499556 7.477533 BFGS: 55 17:30:55 -524.245348 7.488859 BFGS: 56 17:30:56 -524.998551 7.493433 BFGS: 57 17:30:56 -525.754490 7.497984 BFGS: 58 17:30:57 -526.512595 7.502519 BFGS: 59 17:30:57 -527.272146 7.507001 BFGS: 60 17:30:58 -528.033460 7.518279 BFGS: 61 17:30:58 -528.798307 7.522130 BFGS: 62 17:30:59 -529.564026 7.525822 BFGS: 63 17:30:59 -530.331060 7.529361 BFGS: 64 17:31:00 -531.100447 7.525814 BFGS: 65 17:31:01 -531.876128 7.529502 BFGS: 66 17:31:01 -532.655226 7.533074 BFGS: 67 17:31:02 -533.439250 7.546375 BFGS: 68 17:31:02 -534.231322 7.549714 BFGS: 69 17:31:03 -535.030424 7.558548 BFGS: 70 17:31:03 -535.839745 7.562030 BFGS: 71 17:31:04 -536.658557 7.565610 BFGS: 72 17:31:04 -537.489021 7.569380 BFGS: 73 17:31:05 -538.333845 7.573462 BFGS: 74 17:31:06 -539.196482 7.578015 BFGS: 75 17:31:07 -540.081406 7.583251 BFGS: 76 17:31:07 -540.994522 7.589457 BFGS: 77 17:31:08 -541.943800 7.597032 BFGS: 78 17:31:09 -542.940267 7.606535 BFGS: 79 17:31:09 -543.999602 7.618772 BFGS: 80 17:31:10 -545.144794 7.634928 BFGS: 81 17:31:10 -546.410625 7.656781 BFGS: 82 17:31:11 -547.851856 7.681501 BFGS: 83 17:31:12 -549.563846 7.725023 BFGS: 84 17:31:12 -551.675763 7.787123 BFGS: 85 17:31:13 -554.390705 7.875759 BFGS: 86 17:31:14 -557.992243 8.003380 BFGS: 87 17:31:15 -562.859514 8.175676 BFGS: 88 17:31:15 -569.565941 8.420286 BFGS: 89 17:31:16 -578.981853 9.030782 BFGS: 90 17:31:16 -591.027931 11.147510 BFGS: 91 17:31:17 -606.253975 13.778923 BFGS: 92 17:31:18 -625.151677 16.704526 BFGS: 93 17:31:18 -647.589722 19.061414 BFGS: 94 17:31:19 -671.526914 18.409866 BFGS: 95 17:31:19 -690.298645 11.928703 BFGS: 96 17:31:20 -693.646005 12.295163 BFGS: 97 17:31:21 -695.437947 12.563070 BFGS: 98 17:31:21 -697.069666 12.818898 BFGS: 99 17:31:22 -698.663343 13.074430 BFGS: 100 17:31:22 -700.248640 13.333098 BFGS: 101 17:31:23 -701.836109 13.596211 BFGS: 102 17:31:23 -703.429687 13.864192 BFGS: 103 17:31:24 -705.029901 14.136907 BFGS: 104 17:31:24 -706.634787 14.413760 BFGS: 105 17:31:25 -708.240152 14.693713 BFGS: 106 17:31:25 -709.839756 14.975316 BFGS: 107 17:31:26 -711.425711 15.256782 BFGS: 108 17:31:26 -712.989238 15.536138 BFGS: 109 17:31:27 -714.521757 15.811433 BFGS: 110 17:31:27 -716.016086 16.080978 BFGS: 111 17:31:28 -717.467400 16.343534 BFGS: 112 17:31:28 -718.873659 16.598404 BFGS: 113 17:31:28 -720.235431 16.845419 BFGS: 114 17:31:29 -721.555285 17.084826 BFGS: 115 17:31:30 -722.837032 17.317148 BFGS: 116 17:31:30 -724.085030 17.543051 BFGS: 117 17:31:31 -725.303683 17.763242 BFGS: 118 17:31:31 -726.497126 17.978399 BFGS: 119 17:31:32 -727.669076 18.189137 BFGS: 120 17:31:32 -728.822789 18.395995 BFGS: 121 17:31:33 -729.961065 18.599433 BFGS: 122 17:31:33 -731.086299 18.799835 BFGS: 123 17:31:34 -732.200530 18.997525 BFGS: 124 17:31:34 -733.305492 19.192769 BFGS: 125 17:31:35 -734.402663 19.385786 BFGS: 126 17:31:35 -735.493306 19.576760 BFGS: 127 17:31:36 -736.578503 19.765839 BFGS: 128 17:31:36 -737.659181 19.953148 BFGS: 129 17:31:37 -738.736138 20.138789 BFGS: 130 17:31:37 -739.810060 20.322846 BFGS: 131 17:31:37 -740.881537 20.505387 BFGS: 132 17:31:38 -741.951078 20.686470 BFGS: 133 17:31:38 -743.019121 20.866140 BFGS: 134 17:31:39 -744.086040 21.044432 BFGS: 135 17:31:39 -745.152158 21.221376 BFGS: 136 17:31:39 -746.217750 21.396993 BFGS: 137 17:31:40 -747.283049 21.571298 BFGS: 138 17:31:40 -748.348254 21.744303 BFGS: 139 17:31:41 -749.413531 21.916012 BFGS: 140 17:31:41 -750.479018 22.086428 BFGS: 141 17:31:42 -751.544832 22.255548 BFGS: 142 17:31:42 -752.611066 22.423368 BFGS: 143 17:31:42 -753.677794 22.589880 BFGS: 144 17:31:43 -754.745075 22.755072 BFGS: 145 17:31:43 -755.812953 22.918931 BFGS: 146 17:31:43 -756.881458 23.081443 BFGS: 147 17:31:44 -757.950611 23.242590 BFGS: 148 17:31:44 -759.020421 23.402352 BFGS: 149 17:31:45 -760.090889 23.560710 BFGS: 150 17:31:45 -761.162007 23.717639 BFGS: 151 17:31:45 -762.233762 23.873118 BFGS: 152 17:31:46 -763.306133 24.027120 BFGS: 153 17:31:46 -764.379095 24.179619 BFGS: 154 17:31:46 -765.452616 24.330587 BFGS: 155 17:31:47 -766.526663 24.479996 BFGS: 156 17:31:47 -767.601196 24.627817 BFGS: 157 17:31:48 -768.676174 24.774019 BFGS: 158 17:31:48 -769.751551 24.918570 BFGS: 159 17:31:49 -770.827280 25.061438 BFGS: 160 17:31:49 -771.903312 25.202590 BFGS: 161 17:31:50 -772.980305 25.345305 BFGS: 162 17:31:50 -774.055038 25.482640 BFGS: 163 17:31:51 -775.131027 25.618561 BFGS: 164 17:31:51 -776.208262 25.746885 BFGS: 165 17:31:52 -777.284543 25.879823 BFGS: 166 17:31:52 -778.361205 26.010942 BFGS: 167 17:31:52 -779.438070 26.140177 BFGS: 168 17:31:52 -780.514994 26.267470 BFGS: 169 17:31:52 -781.591858 26.392768 BFGS: 170 17:31:52 -782.668559 26.516022 BFGS: 171 17:31:52 -783.745005 26.637186 BFGS: 172 17:31:52 -784.821114 26.756216 BFGS: 173 17:31:52 -785.897079 26.870695 BFGS: 174 17:31:52 -786.971453 26.985620 BFGS: 175 17:31:53 -788.045558 27.098381 BFGS: 176 17:31:53 -789.119232 27.208906 BFGS: 177 17:31:53 -790.192510 27.319723 BFGS: 178 17:31:53 -791.265179 27.425977 BFGS: 179 17:31:53 -792.336364 27.529730 BFGS: 180 17:31:53 -793.406940 27.631140 BFGS: 181 17:31:53 -794.476755 27.730129 BFGS: 182 17:31:53 -795.545686 27.826630 BFGS: 183 17:31:53 -796.613626 27.920585 BFGS: 184 17:31:53 -797.680969 28.011785 BFGS: 185 17:31:53 -798.746916 28.100727 BFGS: 186 17:31:53 -799.811641 28.186974 BFGS: 187 17:31:53 -800.875054 28.270476 BFGS: 188 17:31:53 -801.937074 28.351186 BFGS: 189 17:31:53 -802.997625 28.429056 BFGS: 190 17:31:53 -804.056631 28.504044 BFGS: 191 17:31:53 -805.114021 28.576103 BFGS: 192 17:31:53 -806.170120 28.645190 BFGS: 193 17:31:53 -807.223642 28.711439 BFGS: 194 17:31:54 -808.275562 28.774743 BFGS: 195 17:31:54 -809.325708 28.835001 BFGS: 196 17:31:54 -810.374370 28.887475 BFGS: 197 17:31:54 -811.419916 28.941764 BFGS: 198 17:31:54 -812.463696 28.992982 BFGS: 199 17:31:54 -813.505489 29.040992 BFGS: 200 17:31:54 -814.545153 29.085702 BFGS: 201 17:31:54 -815.582586 29.127042 BFGS: 202 17:31:54 -816.617709 29.164954 BFGS: 203 17:31:54 -817.650447 29.199384 BFGS: 204 17:31:54 -818.680735 29.230279 BFGS: 205 17:31:54 -819.708508 29.257585 BFGS: 206 17:31:54 -820.733705 29.281251 BFGS: 207 17:31:54 -821.756264 29.301220 BFGS: 208 17:31:54 -822.776126 29.317438 BFGS: 209 17:31:54 -823.793236 29.329847 BFGS: 210 17:31:54 -824.807537 29.338386 BFGS: 211 17:31:55 -825.819127 29.340414 BFGS: 212 17:31:55 -826.827272 29.341210 BFGS: 213 17:31:55 -827.832647 29.338087 BFGS: 214 17:31:55 -828.835080 29.330872 BFGS: 215 17:31:55 -829.834487 29.319457 BFGS: 216 17:31:55 -830.830816 29.303756 BFGS: 217 17:31:55 -831.825158 29.280245 BFGS: 218 17:31:55 -832.814539 29.261055 BFGS: 219 17:31:55 -833.799996 29.233933 BFGS: 220 17:31:55 -834.783660 29.203002 BFGS: 221 17:31:55 -835.762071 29.167537 BFGS: 222 17:31:55 -836.738473 29.128330 BFGS: 223 17:31:55 -837.711974 29.084362 BFGS: 224 17:31:55 -838.682390 29.035323 BFGS: 225 17:31:55 -839.649666 28.981028 BFGS: 226 17:31:55 -840.613775 28.921304 BFGS: 227 17:31:55 -841.574692 28.855971 BFGS: 228 17:31:55 -842.532404 28.784839 BFGS: 229 17:31:55 -843.486896 28.707704 BFGS: 230 17:31:55 -844.438160 28.624344 BFGS: 231 17:31:55 -845.386193 28.534520 BFGS: 232 17:31:56 -846.330994 28.437970 BFGS: 233 17:31:56 -847.272566 28.334409 BFGS: 234 17:31:56 -848.210918 28.223526 BFGS: 235 17:31:56 -849.146061 28.104978 BFGS: 236 17:31:56 -850.078011 27.978390 BFGS: 237 17:31:56 -851.006788 27.843349 BFGS: 238 17:31:56 -851.932417 27.699398 BFGS: 239 17:31:56 -852.854926 27.546036 BFGS: 240 17:31:56 -853.774352 27.382705 BFGS: 241 17:31:56 -854.690734 27.208792 BFGS: 242 17:31:56 -855.605476 27.022448 BFGS: 243 17:31:56 -856.514439 26.825785 BFGS: 244 17:31:56 -857.421751 26.618071 BFGS: 245 17:31:56 -858.326040 26.396120 BFGS: 246 17:31:56 -859.227733 26.159438 BFGS: 247 17:31:56 -860.126831 25.906708 BFGS: 248 17:31:56 -861.023473 25.636667 BFGS: 249 17:31:56 -861.917780 25.347833 BFGS: 250 17:31:56 -862.809911 25.038562 BFGS: 251 17:31:56 -863.700052 24.706990 BFGS: 252 17:31:57 -864.588427 24.351009 BFGS: 253 17:31:57 -865.475308 23.968218 BFGS: 254 17:31:57 -866.363178 23.547325 BFGS: 255 17:31:57 -867.238800 23.101270 BFGS: 256 17:31:57 -868.123582 22.635510 BFGS: 257 17:31:57 -869.003445 22.119742 BFGS: 258 17:31:57 -869.888032 21.564638 BFGS: 259 17:31:57 -870.772644 20.954346 BFGS: 260 17:31:57 -871.662413 20.288559 BFGS: 261 17:31:57 -872.556087 19.553744 BFGS: 262 17:31:57 -873.458223 18.742916 BFGS: 263 17:31:57 -874.367911 17.840379 BFGS: 264 17:31:57 -875.293521 16.831854 BFGS: 265 17:31:57 -876.236077 15.686475 BFGS: 266 17:31:57 -877.207963 14.375241 BFGS: 267 17:31:57 -878.215618 12.837020 BFGS: 268 17:31:57 -879.286574 10.985482 BFGS: 269 17:31:57 -880.447496 8.622879 BFGS: 270 17:31:58 -881.814079 5.887348 BFGS: 271 17:31:58 -883.259066 5.583682 BFGS: 272 17:31:58 -884.127455 4.976582 BFGS: 273 17:31:58 -884.751353 4.481041 BFGS: 274 17:31:58 -885.195954 4.389220 BFGS: 275 17:31:58 -885.642470 4.542034 BFGS: 276 17:31:58 -886.059913 4.678278 BFGS: 277 17:31:58 -886.479413 4.764739 BFGS: 278 17:31:58 -886.899968 4.814673 BFGS: 279 17:31:58 -887.327149 4.827501 BFGS: 280 17:31:58 -887.762053 4.807228 BFGS: 281 17:31:58 -888.205491 4.755873 BFGS: 282 17:31:58 -888.657134 4.675189 BFGS: 283 17:31:58 -889.115946 4.566136 BFGS: 284 17:31:58 -889.580148 4.429040 BFGS: 285 17:31:58 -890.047796 4.263588 BFGS: 286 17:31:58 -890.513009 4.072648 BFGS: 287 17:31:58 -890.972180 3.853869 BFGS: 288 17:31:59 -891.422790 3.602059 BFGS: 289 17:31:59 -891.858386 3.397156 BFGS: 290 17:31:59 -892.271946 3.244099 BFGS: 291 17:31:59 -892.655248 3.024404 BFGS: 292 17:31:59 -892.998956 2.731456 BFGS: 293 17:31:59 -893.292603 2.356410 BFGS: 294 17:31:59 -893.524460 1.886024 BFGS: 295 17:31:59 -893.680965 1.296064 BFGS: 296 17:31:59 -893.743820 0.554287 BFGS: 297 17:31:59 -893.747186 0.511195 BFGS: 298 17:31:59 -893.758502 0.138658 BFGS: 299 17:31:59 -893.758881 0.124805 BFGS: 300 17:31:59 -893.759499 0.078882 BFGS: 301 17:31:59 -893.759693 0.043308 BFGS: 302 17:31:59 -893.759792 0.006420 BFGS: 303 17:31:59 -893.759798 0.001288 BFGS: 304 17:31:59 -893.759798 0.000106 BFGS: 305 17:31:59 -893.759798 0.000005 BFGS: 306 17:31:59 -893.759798 0.000000 BFGS: 307 17:32:00 -893.759798 0.000000 BFGS: 308 17:32:00 -893.759798 0.000000 Minimization converged after 308 steps. Maximum force component: 1.1541460622768124e-09 eV/Angstrom Maximum stress component: 4.005178647176365e-12 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 5.74861132e-01 7.48611322e-02] [7.50000000e-01 4.25138868e-01 7.48611322e-02] [7.50000000e-01 5.74861132e-01 9.25138868e-01] [2.50000000e-01 4.25138868e-01 9.25138868e-01] [7.48611322e-02 2.50000000e-01 5.74861132e-01] [7.48611322e-02 7.50000000e-01 4.25138868e-01] [9.25138868e-01 7.50000000e-01 5.74861132e-01] [9.25138868e-01 2.50000000e-01 4.25138868e-01] [5.74861132e-01 7.48611322e-02 2.50000000e-01] [4.25138868e-01 7.48611322e-02 7.50000000e-01] [5.74861132e-01 9.25138868e-01 7.50000000e-01] [4.25138868e-01 9.25138868e-01 2.50000000e-01] [7.50000000e-01 4.25138868e-01 9.25138868e-01] [2.50000000e-01 5.74861132e-01 9.25138868e-01] [2.50000000e-01 4.25138868e-01 7.48611322e-02] [7.50000000e-01 5.74861132e-01 7.48611322e-02] [9.25138868e-01 7.50000000e-01 4.25138868e-01] [9.25138868e-01 2.50000000e-01 5.74861132e-01] [7.48611322e-02 2.50000000e-01 4.25138868e-01] [7.48611322e-02 7.50000000e-01 5.74861132e-01] [4.25138868e-01 9.25138868e-01 7.50000000e-01] [5.74861132e-01 9.25138868e-01 2.50000000e-01] [4.25138868e-01 7.48611322e-02 2.50000000e-01] [5.74861132e-01 7.48611322e-02 7.50000000e-01] [4.11643471e-17 5.69827666e-01 8.07054460e-01] [4.11643471e-17 4.30172334e-01 8.07054460e-01] [4.11643471e-17 5.69827666e-01 1.92945540e-01] [4.11643471e-17 4.30172334e-01 1.92945540e-01] [8.07054460e-01 0.00000000e+00 5.69827666e-01] [8.07054460e-01 0.00000000e+00 4.30172334e-01] [1.92945540e-01 0.00000000e+00 5.69827666e-01] [1.92945540e-01 0.00000000e+00 4.30172334e-01] [5.69827666e-01 8.07054460e-01 2.05821736e-17] [4.30172334e-01 8.07054460e-01 2.05821736e-17] [5.69827666e-01 1.92945540e-01 2.05821736e-17] [4.30172334e-01 1.92945540e-01 2.05821736e-17] [6.98276664e-02 5.00000000e-01 6.92945540e-01] [9.30172334e-01 5.00000000e-01 6.92945540e-01] [6.98276664e-02 5.00000000e-01 3.07054460e-01] [9.30172334e-01 5.00000000e-01 3.07054460e-01] [5.00000000e-01 3.07054460e-01 9.30172334e-01] [5.00000000e-01 3.07054460e-01 6.98276664e-02] [5.00000000e-01 6.92945540e-01 9.30172334e-01] [5.00000000e-01 6.92945540e-01 6.98276664e-02] [3.07054460e-01 6.98276664e-02 5.00000000e-01] [3.07054460e-01 9.30172334e-01 5.00000000e-01] [6.92945540e-01 6.98276664e-02 5.00000000e-01] [6.92945540e-01 9.30172334e-01 5.00000000e-01] [2.50000000e-01 1.55368357e-01 6.55368357e-01] [7.50000000e-01 8.44631643e-01 6.55368357e-01] [7.50000000e-01 1.55368357e-01 3.44631643e-01] [2.50000000e-01 8.44631643e-01 3.44631643e-01] [6.55368357e-01 2.50000000e-01 1.55368357e-01] [6.55368357e-01 7.50000000e-01 8.44631643e-01] [3.44631643e-01 7.50000000e-01 1.55368357e-01] [3.44631643e-01 2.50000000e-01 8.44631643e-01] [1.55368357e-01 6.55368357e-01 2.50000000e-01] [8.44631643e-01 6.55368357e-01 7.50000000e-01] [1.55368357e-01 3.44631643e-01 7.50000000e-01] [8.44631643e-01 3.44631643e-01 2.50000000e-01] [7.50000000e-01 8.44631643e-01 3.44631643e-01] [2.50000000e-01 1.55368357e-01 3.44631643e-01] [2.50000000e-01 8.44631643e-01 6.55368357e-01] [7.50000000e-01 1.55368357e-01 6.55368357e-01] [3.44631643e-01 7.50000000e-01 8.44631643e-01] [3.44631643e-01 2.50000000e-01 1.55368357e-01] [6.55368357e-01 2.50000000e-01 8.44631643e-01] [6.55368357e-01 7.50000000e-01 1.55368357e-01] [8.44631643e-01 3.44631643e-01 7.50000000e-01] [1.55368357e-01 3.44631643e-01 2.50000000e-01] [8.44631643e-01 6.55368357e-01 2.50000000e-01] [1.55368357e-01 6.55368357e-01 7.50000000e-01]] cellpar = Cell([[8.997572487398623, -3.706159802767671e-32, -3.283060018123308e-32], [-4.554503077179438e-32, 8.997572487398623, 1.0707811826017338e-18], [3.280710645717134e-32, 1.0707811826016941e-18, 8.997572487398623]]) forces = [[-7.14741241e-43 5.04865311e-10 5.04865311e-10] [ 2.95743049e-31 -5.04865311e-10 5.04865311e-10] [ 7.39357623e-32 5.04865311e-10 -5.04865311e-10] [ 1.47871525e-31 -5.04865311e-10 -5.04865311e-10] [ 5.04865311e-10 5.97871600e-29 5.04865311e-10] [ 5.04865311e-10 -6.00829030e-29 -5.04865311e-10] [-5.04865311e-10 6.02307746e-29 5.04865311e-10] [-5.04865311e-10 -6.02307746e-29 -5.04865311e-10] [ 5.04865311e-10 5.04865311e-10 5.99350315e-29] [-5.04865311e-10 5.04865311e-10 6.00829030e-29] [ 5.04865311e-10 -5.04865311e-10 -5.97871600e-29] [-5.04865311e-10 -5.04865311e-10 -6.03786461e-29] [ 1.47871525e-31 -5.04865311e-10 -5.04865311e-10] [-2.95743049e-31 5.04865311e-10 -5.04865311e-10] [ 1.47871525e-31 -5.04865311e-10 5.04865311e-10] [ 3.69678811e-32 5.04865311e-10 5.04865311e-10] [-5.04865311e-10 -5.99350315e-29 -5.04865311e-10] [-5.04865311e-10 5.97871600e-29 5.04865311e-10] [ 5.04865311e-10 -6.00829030e-29 -5.04865311e-10] [ 5.04865311e-10 6.02307746e-29 5.04865311e-10] [-5.04865311e-10 -5.04865311e-10 -5.97132242e-29] [ 5.04865311e-10 -5.04865311e-10 -6.02307746e-29] [-5.04865311e-10 5.04865311e-10 5.99350315e-29] [ 5.04865311e-10 5.04865311e-10 5.96392885e-29] [ 7.20725861e-42 -1.15414606e-09 3.74376626e-10] [-4.47714138e-42 1.15414606e-09 3.74376626e-10] [ 4.47714138e-42 -1.15414606e-09 -3.74376626e-10] [-7.20725861e-42 1.15414606e-09 -3.74376626e-10] [ 3.74376626e-10 -1.37352368e-28 -1.15414606e-09] [ 3.74376626e-10 1.37352368e-28 1.15414606e-09] [-3.74376626e-10 -1.37352368e-28 -1.15414606e-09] [-3.74376626e-10 1.37352368e-28 1.15414606e-09] [-1.15414606e-09 3.74376626e-10 4.45537335e-29] [ 1.15414606e-09 3.74376626e-10 4.45537335e-29] [-1.15414606e-09 -3.74376626e-10 -4.45537335e-29] [ 1.15414606e-09 -3.74376626e-10 -4.45537335e-29] [-1.15414606e-09 -4.45537335e-29 -3.74376626e-10] [ 1.15414606e-09 -4.45537335e-29 -3.74376626e-10] [-1.15414606e-09 4.45537335e-29 3.74376626e-10] [ 1.15414606e-09 4.45537335e-29 3.74376626e-10] [ 2.31320145e-42 3.74376626e-10 1.15414606e-09] [-6.10333374e-42 3.74376626e-10 -1.15414606e-09] [ 6.10333374e-42 -3.74376626e-10 1.15414606e-09] [-2.31320145e-42 -3.74376626e-10 -1.15414606e-09] [ 3.74376626e-10 -1.15414606e-09 -1.37352368e-28] [ 3.74376626e-10 1.15414606e-09 1.37352368e-28] [-3.74376626e-10 -1.15414606e-09 -1.37352368e-28] [-3.74376626e-10 1.15414606e-09 1.37352368e-28] [-1.78111502e-43 1.25811012e-10 1.25811012e-10] [ 1.18297220e-30 -1.25811012e-10 1.25811012e-10] [-1.09558014e-42 1.25811012e-10 -1.25811012e-10] [ 1.78111502e-43 -1.25811012e-10 -1.25811012e-10] [ 1.25811012e-10 9.05762905e-30 1.25811012e-10] [ 1.25811012e-10 -1.49724900e-29 -1.25811012e-10] [-1.25811012e-10 1.97043788e-29 1.25811012e-10] [-1.25811012e-10 -1.73384344e-29 -1.25811012e-10] [ 1.25811012e-10 1.25811012e-10 1.02406012e-29] [-1.25811012e-10 1.25811012e-10 1.49724900e-29] [ 1.25811012e-10 -1.25811012e-10 -1.02406012e-29] [-1.25811012e-10 -1.25811012e-10 -1.97043788e-29] [ 1.78111502e-43 -1.25811012e-10 -1.25811012e-10] [-1.18297220e-30 1.25811012e-10 -1.25811012e-10] [ 1.09558014e-42 -1.25811012e-10 1.25811012e-10] [-1.78111502e-43 1.25811012e-10 1.25811012e-10] [-1.25811012e-10 -9.05762905e-30 -1.25811012e-10] [-1.25811012e-10 1.49724900e-29 1.25811012e-10] [ 1.25811012e-10 -1.49724900e-29 -1.25811012e-10] [ 1.25811012e-10 1.73384344e-29 1.25811012e-10] [-1.25811012e-10 -1.25811012e-10 -1.02406012e-29] [ 1.25811012e-10 -1.25811012e-10 -1.49724900e-29] [-1.25811012e-10 1.25811012e-10 1.49724900e-29] [ 1.25811012e-10 1.25811012e-10 1.97043788e-29]] stress = [-4.00517865e-12 -4.00517865e-12 -4.00517865e-12 -5.40222067e-32 -9.74427934e-33 -1.24046549e-51] energy per atom = -12.413330527479308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0