element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_118_fhi_i Parameter names: ['a', 'c/a', 'x1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.915', '1.0338539', '0.83964418', '0.95068292', '0.68275785', '0.34183091', '0.081462807', '0.79449997', '0.54889227', '0.051993972'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.83964418 0.66035582 0.25 ] [0. 0.5 0.95068292] [0.68275785 0.34183091 0.08146281] [0.79449997 0.54889227 0.05199397]] spacegroup = 118 cell = [[6.915, 0, 0], [0, 6.915, 0], [0, 0, 7.1491]] ========================================= Step Time Energy fmax BFGS: 0 16:18:37 -119.558365 27.013998 BFGS: 1 16:18:37 -132.798662 18.136973 BFGS: 2 16:18:37 -144.282631 15.767275 BFGS: 3 16:18:37 -152.509226 16.715136 BFGS: 4 16:18:37 -158.621275 10.128886 BFGS: 5 16:18:38 -162.452763 9.911254 BFGS: 6 16:18:38 -165.442218 5.603733 BFGS: 7 16:18:38 -167.355723 3.357100 BFGS: 8 16:18:38 -168.490698 3.394146 BFGS: 9 16:18:38 -169.395918 3.969197 BFGS: 10 16:18:38 -170.232327 4.429414 BFGS: 11 16:18:38 -171.064033 4.891772 BFGS: 12 16:18:38 -171.879101 5.500540 BFGS: 13 16:18:38 -172.696136 6.129938 BFGS: 14 16:18:38 -173.537621 6.787464 BFGS: 15 16:18:38 -174.437881 7.472675 BFGS: 16 16:18:38 -175.453395 8.197784 BFGS: 17 16:18:38 -176.680133 8.989288 BFGS: 18 16:18:38 -178.282251 9.827497 BFGS: 19 16:18:39 -180.446339 10.611108 BFGS: 20 16:18:39 -182.575232 10.750181 BFGS: 21 16:18:39 -183.909274 10.373736 BFGS: 22 16:18:39 -185.354234 13.298554 BFGS: 23 16:18:39 -186.697892 21.126486 BFGS: 24 16:18:39 -187.729189 30.955880 BFGS: 25 16:18:39 -189.370776 27.449954 BFGS: 26 16:18:39 -190.889907 25.962868 BFGS: 27 16:18:39 -192.461137 23.599760 BFGS: 28 16:18:39 -194.165879 17.643249 BFGS: 29 16:18:39 -195.667842 19.177156 BFGS: 30 16:18:39 -197.162251 18.759924 BFGS: 31 16:18:39 -198.596731 17.468862 BFGS: 32 16:18:39 -199.940381 15.570069 BFGS: 33 16:18:39 -201.183509 13.268970 BFGS: 34 16:18:39 -202.337847 10.825960 BFGS: 35 16:18:39 -203.426890 10.787195 BFGS: 36 16:18:39 -204.473416 10.925074 BFGS: 37 16:18:39 -205.495440 11.071778 BFGS: 38 16:18:39 -206.503976 11.202001 BFGS: 39 16:18:39 -207.506722 11.327935 BFGS: 40 16:18:39 -208.508331 11.459150 BFGS: 41 16:18:39 -209.510857 11.582845 BFGS: 42 16:18:39 -210.527008 11.706410 BFGS: 43 16:18:39 -211.561538 11.823439 BFGS: 44 16:18:39 -212.623258 11.937978 BFGS: 45 16:18:40 -213.720030 12.047870 BFGS: 46 16:18:40 -214.859053 12.157199 BFGS: 47 16:18:40 -216.048212 12.264641 BFGS: 48 16:18:40 -217.291953 12.355829 BFGS: 49 16:18:40 -218.592366 12.433836 BFGS: 50 16:18:40 -219.950946 12.500801 BFGS: 51 16:18:40 -221.369430 12.557335 BFGS: 52 16:18:40 -222.847914 12.602543 BFGS: 53 16:18:40 -224.386780 12.640606 BFGS: 54 16:18:40 -225.985162 12.662907 BFGS: 55 16:18:40 -227.639915 12.672874 BFGS: 56 16:18:40 -229.349499 12.671368 BFGS: 57 16:18:40 -231.110937 12.662164 BFGS: 58 16:18:40 -232.924310 12.638178 BFGS: 59 16:18:41 -234.788476 12.601062 BFGS: 60 16:18:41 -236.701936 12.552969 BFGS: 61 16:18:41 -238.666625 12.502262 BFGS: 62 16:18:41 -240.685704 12.435476 BFGS: 63 16:18:41 -242.761806 12.418713 BFGS: 64 16:18:41 -244.902811 12.526468 BFGS: 65 16:18:41 -247.113143 12.636285 BFGS: 66 16:18:41 -249.403355 12.742711 BFGS: 67 16:18:41 -251.784630 12.853566 BFGS: 68 16:18:41 -254.264121 12.969370 BFGS: 69 16:18:41 -256.850826 13.095751 BFGS: 70 16:18:41 -259.548186 13.221495 BFGS: 71 16:18:41 -262.345495 13.353477 BFGS: 72 16:18:41 -265.235702 13.478441 BFGS: 73 16:18:42 -268.223315 13.598427 BFGS: 74 16:18:42 -271.311867 13.711174 BFGS: 75 16:18:42 -274.502872 13.799589 BFGS: 76 16:18:42 -277.788909 13.864884 BFGS: 77 16:18:42 -281.165692 13.895736 BFGS: 78 16:18:42 -284.619674 13.873309 BFGS: 79 16:18:42 -288.147239 13.782751 BFGS: 80 16:18:42 -291.607493 13.599279 BFGS: 81 16:18:42 -294.846557 13.318248 BFGS: 82 16:18:42 -297.728930 12.950703 BFGS: 83 16:18:42 -300.266425 12.526740 BFGS: 84 16:18:42 -302.574457 12.061118 BFGS: 85 16:18:43 -304.733874 11.547673 BFGS: 86 16:18:43 -306.784162 10.989393 BFGS: 87 16:18:43 -308.730165 10.389202 BFGS: 88 16:18:43 -310.549024 9.948423 BFGS: 89 16:18:43 -312.105397 10.410710 BFGS: 90 16:18:43 -313.457074 10.845605 BFGS: 91 16:18:43 -314.680009 11.211569 BFGS: 92 16:18:43 -315.828727 11.523884 BFGS: 93 16:18:43 -316.936329 11.794172 BFGS: 94 16:18:43 -318.022334 12.024762 BFGS: 95 16:18:43 -319.097495 12.217788 BFGS: 96 16:18:43 -320.168629 12.370263 BFGS: 97 16:18:44 -321.240858 12.475653 BFGS: 98 16:18:44 -322.318782 12.525025 BFGS: 99 16:18:44 -323.408478 12.507972 BFGS: 100 16:18:44 -324.516905 12.415323 BFGS: 101 16:18:44 -325.652495 12.245313 BFGS: 102 16:18:44 -326.822416 11.988685 BFGS: 103 16:18:44 -328.033168 11.646738 BFGS: 104 16:18:44 -329.291001 11.230906 BFGS: 105 16:18:44 -330.597984 10.748276 BFGS: 106 16:18:44 -331.953533 10.210815 BFGS: 107 16:18:44 -333.292286 9.641828 BFGS: 108 16:18:45 -334.546790 9.076458 BFGS: 109 16:18:45 -335.717321 8.516241 BFGS: 110 16:18:45 -336.800183 7.957378 BFGS: 111 16:18:45 -337.791559 9.358454 BFGS: 112 16:18:45 -338.692449 10.888887 BFGS: 113 16:18:45 -339.506599 12.212708 BFGS: 114 16:18:45 -340.244851 13.291420 BFGS: 115 16:18:45 -340.921025 14.101846 BFGS: 116 16:18:45 -341.550446 14.611861 BFGS: 117 16:18:45 -342.144532 14.811537 BFGS: 118 16:18:45 -342.711269 14.667340 BFGS: 119 16:18:46 -343.252683 14.185879 BFGS: 120 16:18:46 -343.768838 13.391788 BFGS: 121 16:18:46 -344.260685 12.352435 BFGS: 122 16:18:46 -344.732257 11.094331 BFGS: 123 16:18:46 -345.186153 9.674284 BFGS: 124 16:18:46 -345.627434 8.130946 BFGS: 125 16:18:46 -346.064134 6.523065 BFGS: 126 16:18:46 -346.500035 6.487268 BFGS: 127 16:18:46 -346.941054 6.938921 BFGS: 128 16:18:46 -347.396287 7.364793 BFGS: 129 16:18:46 -347.862352 7.769527 BFGS: 130 16:18:47 -348.342794 8.155885 BFGS: 131 16:18:47 -348.833466 8.518685 BFGS: 132 16:18:47 -349.314442 8.858619 BFGS: 133 16:18:47 -349.942987 9.390682 BFGS: 134 16:18:47 -350.525958 9.809300 BFGS: 135 16:18:47 -351.266940 10.130184 BFGS: 136 16:18:47 -352.002227 10.410232 BFGS: 137 16:18:47 -352.819662 11.019342 BFGS: 138 16:18:47 -353.880905 11.846704 BFGS: 139 16:18:48 -355.312046 12.462184 BFGS: 140 16:18:48 -357.247970 12.976628 BFGS: 141 16:18:48 -359.817427 13.457064 BFGS: 142 16:18:48 -363.130272 13.926678 BFGS: 143 16:18:48 -367.187987 14.386614 BFGS: 144 16:18:48 -371.498195 14.863309 BFGS: 145 16:18:48 -376.013119 15.443077 BFGS: 146 16:18:49 -380.696526 15.992392 BFGS: 147 16:18:49 -385.515112 16.515205 BFGS: 148 16:18:49 -390.440302 17.007975 BFGS: 149 16:18:49 -395.445070 17.461002 BFGS: 150 16:18:49 -400.501011 17.837553 BFGS: 151 16:18:49 -405.574020 18.093602 BFGS: 152 16:18:49 -410.610406 18.139516 BFGS: 153 16:18:50 -415.507826 17.863814 BFGS: 154 16:18:50 -420.191256 17.102270 BFGS: 155 16:18:50 -424.687735 15.615073 BFGS: 156 16:18:50 -428.990519 13.078315 BFGS: 157 16:18:50 -432.718710 9.452687 BFGS: 158 16:18:50 -435.557637 7.163765 BFGS: 159 16:18:50 -437.697132 5.943714 BFGS: 160 16:18:51 -439.319592 5.562323 BFGS: 161 16:18:51 -440.591849 9.927239 BFGS: 162 16:18:51 -441.639827 13.711256 BFGS: 163 16:18:51 -442.273001 16.016027 BFGS: 164 16:18:51 -442.741988 17.741953 BFGS: 165 16:18:51 -443.155942 19.295497 BFGS: 166 16:18:51 -443.582260 20.900735 BFGS: 167 16:18:51 -443.961469 21.648302 BFGS: 168 16:18:52 -444.370723 22.909984 BFGS: 169 16:18:52 -444.784318 23.983069 BFGS: 170 16:18:52 -445.228483 23.777163 BFGS: 171 16:18:52 -445.676319 23.722043 BFGS: 172 16:18:52 -446.160935 22.620438 BFGS: 173 16:18:52 -446.785319 23.969139 BFGS: 174 16:18:52 -447.386199 24.870265 BFGS: 175 16:18:53 -447.993513 25.837533 BFGS: 176 16:18:53 -448.624691 27.035155 BFGS: 177 16:18:53 -449.296876 28.829970 BFGS: 178 16:18:53 -450.264367 29.080756 BFGS: 179 16:18:53 -451.067282 29.923840 BFGS: 180 16:18:53 -451.905656 30.460323 BFGS: 181 16:18:53 -452.752753 30.643996 BFGS: 182 16:18:54 -453.662311 30.162176 BFGS: 183 16:18:54 -454.727976 29.241345 BFGS: 184 16:18:54 -455.931026 28.224433 BFGS: 185 16:18:54 -457.363957 26.894663 BFGS: 186 16:18:54 -458.969790 25.745330 BFGS: 187 16:18:54 -460.688135 24.705313 BFGS: 188 16:18:54 -462.440458 23.866978 BFGS: 189 16:18:55 -464.184948 23.179557 BFGS: 190 16:18:55 -465.902217 22.631033 BFGS: 191 16:18:55 -467.587845 22.174611 BFGS: 192 16:18:55 -469.245476 22.050738 BFGS: 193 16:18:55 -470.894468 23.875125 BFGS: 194 16:18:55 -472.551414 25.699139 BFGS: 195 16:18:56 -474.218499 27.533863 BFGS: 196 16:18:56 -475.914752 29.355630 BFGS: 197 16:18:56 -477.649827 31.159907 BFGS: 198 16:18:56 -479.432550 32.964799 BFGS: 199 16:18:56 -481.287904 34.728557 BFGS: 200 16:18:56 -483.236137 36.446631 BFGS: 201 16:18:57 -485.340610 38.057173 BFGS: 202 16:18:57 -487.678615 39.495786 BFGS: 203 16:18:57 -490.582723 40.454964 BFGS: 204 16:18:57 -494.828102 40.646236 BFGS: 205 16:18:57 -498.116452 37.924888 BFGS: 206 16:18:57 -504.143780 34.749480 BFGS: 207 16:18:57 -508.866657 31.606187 BFGS: 208 16:18:58 -512.556701 28.336070 BFGS: 209 16:18:58 -515.596028 25.181945 BFGS: 210 16:18:58 -518.013807 22.183639 BFGS: 211 16:18:58 -519.872127 19.379697 BFGS: 212 16:18:58 -521.256710 16.800714 BFGS: 213 16:18:58 -522.266187 14.462413 BFGS: 214 16:18:59 -522.995352 12.371220 BFGS: 215 16:18:59 -523.531194 10.528886 BFGS: 216 16:18:59 -523.942944 8.917672 BFGS: 217 16:18:59 -524.282068 7.533401 BFGS: 218 16:18:59 -524.577916 6.313137 BFGS: 219 16:18:59 -524.849102 5.256073 BFGS: 220 16:19:00 -525.105574 4.333827 BFGS: 221 16:19:00 -525.354031 3.851288 BFGS: 222 16:19:00 -525.599983 4.158378 BFGS: 223 16:19:00 -525.848275 4.814794 BFGS: 224 16:19:00 -526.101041 5.484826 BFGS: 225 16:19:00 -526.365344 6.160112 BFGS: 226 16:19:00 -526.647723 6.820623 BFGS: 227 16:19:01 -526.957209 7.468334 BFGS: 228 16:19:01 -527.306329 8.049726 BFGS: 229 16:19:01 -527.713291 8.549607 BFGS: 230 16:19:01 -528.118062 8.672102 BFGS: 231 16:19:01 -528.384800 8.471459 BFGS: 232 16:19:01 -528.580673 7.918169 BFGS: 233 16:19:02 -528.690981 7.893556 BFGS: 234 16:19:02 -528.817054 9.495972 BFGS: 235 16:19:02 -528.873963 9.645106 BFGS: 236 16:19:02 -528.942638 9.586304 BFGS: 237 16:19:02 -528.969529 9.238827 BFGS: 238 16:19:02 -529.010351 8.687762 BFGS: 239 16:19:03 -529.023611 8.791383 BFGS: 240 16:19:03 -529.071160 9.013060 BFGS: 241 16:19:03 -529.141513 9.192466 BFGS: 242 16:19:03 -529.242730 9.346775 BFGS: 243 16:19:03 -529.378514 9.484531 BFGS: 244 16:19:03 -529.544295 9.620477 BFGS: 245 16:19:04 -529.737407 9.750272 BFGS: 246 16:19:04 -529.950688 9.861562 BFGS: 247 16:19:04 -530.179207 9.960673 BFGS: 248 16:19:04 -530.419937 10.054355 BFGS: 249 16:19:04 -530.668033 10.144016 BFGS: 250 16:19:04 -530.932758 10.225687 BFGS: 251 16:19:05 -531.217938 10.301790 BFGS: 252 16:19:05 -531.530115 10.363719 BFGS: 253 16:19:05 -531.871277 10.419006 BFGS: 254 16:19:05 -532.246023 10.479235 BFGS: 255 16:19:05 -532.658556 10.531989 BFGS: 256 16:19:05 -533.109848 10.576828 BFGS: 257 16:19:05 -533.600765 10.625225 BFGS: 258 16:19:06 -534.135438 10.668184 BFGS: 259 16:19:06 -534.714919 10.710348 BFGS: 260 16:19:06 -535.340161 10.746990 BFGS: 261 16:19:06 -536.010258 10.768244 BFGS: 262 16:19:06 -536.723147 10.784827 BFGS: 263 16:19:06 -537.478868 10.806379 BFGS: 264 16:19:07 -538.281067 10.838558 BFGS: 265 16:19:07 -539.133485 10.829029 BFGS: 266 16:19:07 -540.020616 10.809111 BFGS: 267 16:19:07 -540.943124 10.787267 BFGS: 268 16:19:07 -541.901099 10.749486 BFGS: 269 16:19:07 -542.886708 10.694413 BFGS: 270 16:19:07 -543.896686 10.617347 BFGS: 271 16:19:08 -544.926185 10.533475 BFGS: 272 16:19:08 -545.972496 10.437713 BFGS: 273 16:19:08 -547.035721 10.321918 BFGS: 274 16:19:08 -548.111236 10.203387 BFGS: 275 16:19:08 -549.201268 10.076936 BFGS: 276 16:19:08 -550.304601 9.923095 BFGS: 277 16:19:08 -551.412792 9.754503 BFGS: 278 16:19:08 -552.523037 9.589321 BFGS: 279 16:19:09 -553.639312 9.403975 BFGS: 280 16:19:09 -554.755805 9.200854 BFGS: 281 16:19:09 -555.868278 8.995870 BFGS: 282 16:19:09 -556.979378 8.777330 BFGS: 283 16:19:09 -558.085221 8.557757 BFGS: 284 16:19:09 -559.174836 8.445564 BFGS: 285 16:19:09 -560.254172 8.330168 BFGS: 286 16:19:09 -561.358784 8.221150 BFGS: 287 16:19:10 -562.468721 8.105886 BFGS: 288 16:19:10 -563.561857 7.967875 BFGS: 289 16:19:10 -564.623505 7.801713 BFGS: 290 16:19:10 -565.640651 7.608795 BFGS: 291 16:19:10 -566.603156 7.388175 BFGS: 292 16:19:10 -567.501500 7.135967 BFGS: 293 16:19:10 -568.333591 6.856055 BFGS: 294 16:19:11 -569.099309 6.550089 BFGS: 295 16:19:11 -569.801104 6.227151 BFGS: 296 16:19:11 -570.439878 5.881396 BFGS: 297 16:19:11 -571.021260 5.528175 BFGS: 298 16:19:11 -571.546195 5.156897 BFGS: 299 16:19:11 -572.021018 4.784739 BFGS: 300 16:19:12 -572.445758 4.393035 BFGS: 301 16:19:12 -572.826550 4.018303 BFGS: 302 16:19:12 -573.162422 3.612227 BFGS: 303 16:19:12 -573.460213 3.236971 BFGS: 304 16:19:12 -573.717679 2.817569 BFGS: 305 16:19:12 -573.941993 2.452298 BFGS: 306 16:19:12 -574.130437 2.047304 BFGS: 307 16:19:12 -574.287316 1.668210 BFGS: 308 16:19:13 -574.413910 1.387503 BFGS: 309 16:19:13 -574.512215 1.219217 BFGS: 310 16:19:13 -574.585193 1.093603 BFGS: 311 16:19:13 -574.636350 0.995845 BFGS: 312 16:19:13 -574.669209 1.061018 BFGS: 313 16:19:13 -574.685761 1.152483 BFGS: 314 16:19:13 -574.694113 1.239711 BFGS: 315 16:19:13 -574.696803 1.261529 BFGS: 316 16:19:13 -574.707466 1.327447 BFGS: 317 16:19:13 -574.715231 1.346293 BFGS: 318 16:19:14 -574.738502 1.835137 BFGS: 319 16:19:14 -574.776231 2.390112 BFGS: 320 16:19:14 -574.857304 3.005424 BFGS: 321 16:19:14 -574.990950 3.122450 BFGS: 322 16:19:14 -575.170953 2.243087 BFGS: 323 16:19:14 -575.295059 1.374179 BFGS: 324 16:19:14 -575.322111 1.240256 BFGS: 325 16:19:14 -575.329178 1.221604 BFGS: 326 16:19:14 -575.333695 1.136075 BFGS: 327 16:19:14 -575.336010 1.135924 BFGS: 328 16:19:15 -575.338145 1.611672 BFGS: 329 16:19:15 -575.339063 1.759544 BFGS: 330 16:19:15 -575.340015 2.108791 BFGS: 331 16:19:15 -575.340085 2.100991 BFGS: 332 16:19:15 -575.340221 2.086513 BFGS: 333 16:19:15 -575.340348 2.075108 BFGS: 334 16:19:15 -575.340772 2.066038 BFGS: 335 16:19:15 -575.341656 2.064691 BFGS: 336 16:19:15 -575.344005 2.080184 BFGS: 337 16:19:15 -575.349872 2.122312 BFGS: 338 16:19:15 -575.365248 2.215684 BFGS: 339 16:19:15 -575.405771 2.401970 BFGS: 340 16:19:15 -575.517369 2.772304 BFGS: 341 16:19:15 -575.746203 3.474701 BFGS: 342 16:19:15 -575.977162 3.629901 BFGS: 343 16:19:15 -576.213703 3.339600 BFGS: 344 16:19:15 -576.407311 2.905238 BFGS: 345 16:19:15 -576.575206 2.387011 BFGS: 346 16:19:15 -576.720672 1.579155 BFGS: 347 16:19:16 -576.788572 0.441812 BFGS: 348 16:19:16 -576.790807 0.167182 BFGS: 349 16:19:16 -576.791308 0.019542 BFGS: 350 16:19:16 -576.791322 0.009826 BFGS: 351 16:19:16 -576.791323 0.003948 BFGS: 352 16:19:16 -576.791323 0.000564 BFGS: 353 16:19:16 -576.791323 0.000156 BFGS: 354 16:19:17 -576.791323 0.000019 BFGS: 355 16:19:17 -576.791323 0.000004 BFGS: 356 16:19:17 -576.791323 0.000001 BFGS: 357 16:19:17 -576.791323 0.000000 BFGS: 358 16:19:17 -576.791323 0.000000 Minimization converged after 358 steps. Maximum force component: 6.527249018390691e-09 eV/Angstrom Maximum stress component: 1.80471207842006e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.19651050e-01 8.80348950e-01 2.50000000e-01] [3.80348950e-01 1.19651050e-01 2.50000000e-01] [8.80348950e-01 3.80348950e-01 7.50000000e-01] [1.19651050e-01 6.19651050e-01 7.50000000e-01] [0.00000000e+00 5.00000000e-01 8.96233550e-01] [5.00000000e-01 1.00546933e-32 1.03766450e-01] [5.00000000e-01 0.00000000e+00 3.96233550e-01] [0.00000000e+00 5.00000000e-01 6.03766450e-01] [7.71425528e-01 1.64740458e-01 1.71333290e-01] [2.28574472e-01 8.35259542e-01 1.71333290e-01] [1.64740458e-01 2.28574472e-01 8.28666710e-01] [8.35259542e-01 7.71425528e-01 8.28666710e-01] [2.71425528e-01 3.35259542e-01 6.71333290e-01] [7.28574472e-01 6.64740458e-01 6.71333290e-01] [6.64740458e-01 2.71425528e-01 3.28666710e-01] [3.35259542e-01 7.28574472e-01 3.28666710e-01] [8.09060117e-01 6.91698196e-01 7.40545089e-02] [1.90939883e-01 3.08301804e-01 7.40545089e-02] [6.91698196e-01 1.90939883e-01 9.25945491e-01] [3.08301804e-01 8.09060117e-01 9.25945491e-01] [3.09060117e-01 8.08301804e-01 5.74054509e-01] [6.90939883e-01 1.91698196e-01 5.74054509e-01] [1.91698196e-01 3.09060117e-01 4.25945491e-01] [8.08301804e-01 6.90939883e-01 4.25945491e-01]] cellpar = Cell([[3.715980168439522, 2.506126123716579e-34, 1.3013570376654503e-36], [-5.633236206137025e-35, 3.715980168439568, -3.611957890044986e-18], [2.5112365319834916e-36, -7.303561789350252e-18, 7.520904778659467]]) forces = [[ 1.81589931e-09 -1.81589931e-09 1.64640747e-27] [-1.81589931e-09 1.81589931e-09 -1.62267568e-27] [-1.81589931e-09 -1.81589931e-09 1.85999359e-27] [ 1.81589931e-09 1.81589931e-09 -1.67013926e-27] [-1.84565858e-45 5.36782629e-27 -5.52756471e-09] [ 1.84565858e-45 -5.34437516e-27 5.52756471e-09] [-1.84565858e-45 5.36782629e-27 -5.52756471e-09] [ 1.84565858e-45 -5.32092402e-27 5.52756471e-09] [ 1.07643335e-09 -2.75174862e-09 -6.52724902e-09] [-1.07643335e-09 2.75174862e-09 -6.52724902e-09] [-2.75174862e-09 -1.07643335e-09 6.52724902e-09] [ 2.75174862e-09 1.07643335e-09 6.52724902e-09] [ 1.07643335e-09 2.75174862e-09 -6.52724902e-09] [-1.07643335e-09 -2.75174862e-09 -6.52724902e-09] [-2.75174862e-09 1.07643335e-09 6.52724902e-09] [ 2.75174862e-09 -1.07643335e-09 6.52724902e-09] [-3.61482397e-10 -1.13769733e-09 -4.98040602e-10] [ 3.61482397e-10 1.13769733e-09 -4.98040602e-10] [-1.13769733e-09 3.61482397e-10 4.98040602e-10] [ 1.13769733e-09 -3.61482397e-10 4.98040602e-10] [-3.61482397e-10 1.13769733e-09 -4.98040602e-10] [ 3.61482397e-10 -1.13769733e-09 -4.98040602e-10] [-1.13769733e-09 -3.61482397e-10 4.98040602e-10] [ 1.13769733e-09 3.61482397e-10 4.98040602e-10]] stress = [ 1.80471208e-10 1.80471208e-10 1.14382790e-10 -5.32633020e-27 1.05849357e-32 -3.74270810e-49] energy per atom = -24.032971810570412 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0