element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_ad7e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'y3', 'z3', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5637', '0.64082237', '0.70845372', '134.8682', '0.73038232', '0.23425548', '0.51082416', '0.77374832', '0.082652172', '0.29309022', '0.24960055', '0.32459876', '0.75260547', '0.99054962', '0.70416014', '0.12203011', '0.49865211', '0.18752991', '0.09966747', '0.62791936', '0.93029778', '0.3672401', '0.15413141', '0.46058713', '0.40133319', '0.15974185', '0.62817267', '0.30513617', '0.65746554', '0.1088131', '0.31543533', '0.59506706', '0.86094786', '0.50404453', '0.10371885', '0.3726311', '0.50817076'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.26961768 0.76574452 0.78044184] [0.22625168 0.91734783 0.5193419 ] [0.75039945 0.67540124 0.50300492] [0.00945038 0.29583986 0.13148049] [0.50134789 0.81247009 0.60101536] [0.37208064 0.06970222 0.73932074] [0.84586859 0.53941287 0.24720178] [0.84025815 0.37182733 0.14539432] [0.34253446 0.8911869 0.65796979] [0.40493294 0.13905214 0.90897747] [0.89628115 0.6273689 0.40445191]] spacegroup = 14 cell = [[8.9044, 0, 0], [0, 8.0511, 0], [-0.037361148275636, 0, 8.9007215878601]] ========================================= Step Time Energy fmax BFGS: 0 16:31:51 -212.664134 21.496976 BFGS: 1 16:31:53 -235.597307 20.313770 BFGS: 2 16:31:54 -254.840419 17.572095 BFGS: 3 16:31:55 -271.537546 14.223652 BFGS: 4 16:31:55 -287.915588 12.708981 BFGS: 5 16:31:56 -300.594878 10.865598 BFGS: 6 16:31:57 -311.424622 9.481067 BFGS: 7 16:31:57 -319.762255 6.800014 BFGS: 8 16:31:58 -326.217965 5.107754 BFGS: 9 16:31:59 -330.190920 4.656078 BFGS: 10 16:32:00 -333.217363 3.584524 BFGS: 11 16:32:01 -334.811700 4.439561 BFGS: 12 16:32:02 -335.779209 4.939254 BFGS: 13 16:32:03 -336.633135 5.281416 BFGS: 14 16:32:04 -337.474310 5.550904 BFGS: 15 16:32:06 -338.325937 5.803511 BFGS: 16 16:32:08 -339.164565 6.069140 BFGS: 17 16:32:09 -340.002807 6.340406 BFGS: 18 16:32:10 -340.852400 6.614649 BFGS: 19 16:32:11 -341.725325 6.880977 BFGS: 20 16:32:13 -342.638462 7.146514 BFGS: 21 16:32:14 -343.612754 7.406875 BFGS: 22 16:32:15 -344.676488 7.666406 BFGS: 23 16:32:16 -345.868896 7.927316 BFGS: 24 16:32:18 -347.247203 8.187862 BFGS: 25 16:32:19 -348.899579 8.455886 BFGS: 26 16:32:19 -350.968746 8.737122 BFGS: 27 16:32:21 -353.696200 9.071126 BFGS: 28 16:32:22 -357.444642 9.508264 BFGS: 29 16:32:24 -362.193312 9.952401 BFGS: 30 16:32:24 -367.887995 10.375170 BFGS: 31 16:32:25 -374.701459 12.156688 BFGS: 32 16:32:25 -382.702309 13.517032 BFGS: 33 16:32:26 -391.792457 12.723650 BFGS: 34 16:32:26 -398.136068 13.493388 BFGS: 35 16:32:27 -405.002622 15.269276 BFGS: 36 16:32:28 -410.680205 21.103848 BFGS: 37 16:32:29 -418.993251 11.307545 BFGS: 38 16:32:30 -425.741096 11.193849 BFGS: 39 16:32:30 -430.576123 11.151237 BFGS: 40 16:32:31 -435.574158 11.869830 BFGS: 41 16:32:31 -440.498210 17.932158 BFGS: 42 16:32:32 -445.240541 24.987032 BFGS: 43 16:32:33 -449.876912 30.435324 BFGS: 44 16:32:33 -454.549100 36.239360 BFGS: 45 16:32:34 -458.552744 44.864995 BFGS: 46 16:32:34 -464.014441 44.816500 BFGS: 47 16:32:35 -471.470480 40.279774 BFGS: 48 16:32:36 -477.918554 29.443754 BFGS: 49 16:32:36 -486.910480 31.091712 BFGS: 50 16:32:37 -495.601057 35.397636 BFGS: 51 16:32:38 -504.622726 41.306054 BFGS: 52 16:32:38 -514.565047 48.324064 BFGS: 53 16:32:39 -524.488990 55.726897 BFGS: 54 16:32:40 -534.191356 63.072902 BFGS: 55 16:32:40 -542.727385 67.191322 BFGS: 56 16:32:41 -549.692815 70.269180 BFGS: 57 16:32:42 -555.141106 67.973711 BFGS: 58 16:32:42 -560.125276 64.799914 BFGS: 59 16:32:43 -564.513800 61.977689 BFGS: 60 16:32:44 -568.752192 56.045764 BFGS: 61 16:32:45 -572.844835 51.590067 BFGS: 62 16:32:46 -576.910673 45.218714 BFGS: 63 16:32:47 -580.313699 39.641832 BFGS: 64 16:32:48 -583.691049 33.666333 BFGS: 65 16:32:48 -586.783406 28.092018 BFGS: 66 16:32:50 -589.789678 23.990228 BFGS: 67 16:32:51 -592.901746 20.051983 BFGS: 68 16:32:52 -596.079704 18.529910 BFGS: 69 16:32:53 -599.211353 18.296663 BFGS: 70 16:32:55 -602.400207 16.713938 BFGS: 71 16:32:56 -605.411334 15.897388 BFGS: 72 16:32:58 -608.365759 13.351866 BFGS: 73 16:32:59 -611.057875 12.138944 BFGS: 74 16:32:59 -613.627452 10.839488 BFGS: 75 16:33:00 -616.114147 11.212821 BFGS: 76 16:33:01 -618.553715 11.055557 BFGS: 77 16:33:03 -620.865577 10.839946 BFGS: 78 16:33:04 -623.116792 10.783140 BFGS: 79 16:33:06 -625.218345 11.214432 BFGS: 80 16:33:07 -627.274289 11.622505 BFGS: 81 16:33:08 -629.225216 11.995435 BFGS: 82 16:33:09 -631.155028 12.334760 BFGS: 83 16:33:10 -633.030249 12.619803 BFGS: 84 16:33:11 -634.893396 12.839396 BFGS: 85 16:33:13 -636.717047 13.392770 BFGS: 86 16:33:15 -638.516388 14.486657 BFGS: 87 16:33:16 -640.268081 15.493659 BFGS: 88 16:33:17 -641.981316 16.434762 BFGS: 89 16:33:18 -643.648077 17.310332 BFGS: 90 16:33:19 -645.281431 18.150993 BFGS: 91 16:33:19 -646.885455 18.970216 BFGS: 92 16:33:21 -648.473355 19.789582 BFGS: 93 16:33:21 -650.051725 20.624760 BFGS: 94 16:33:23 -651.626541 21.486487 BFGS: 95 16:33:24 -653.198548 22.379403 BFGS: 96 16:33:25 -654.768156 23.306199 BFGS: 97 16:33:25 -656.336227 24.265119 BFGS: 98 16:33:26 -657.902276 25.262928 BFGS: 99 16:33:27 -659.467919 26.303226 BFGS: 100 16:33:28 -661.032927 27.388400 BFGS: 101 16:33:29 -662.593097 28.500941 BFGS: 102 16:33:29 -664.152942 29.670830 BFGS: 103 16:33:30 -665.706774 30.851020 BFGS: 104 16:33:31 -667.258368 32.115464 BFGS: 105 16:33:31 -668.794246 33.319880 BFGS: 106 16:33:32 -670.330653 34.689771 BFGS: 107 16:33:32 -671.831582 35.769515 BFGS: 108 16:33:32 -673.349182 37.320144 BFGS: 109 16:33:33 -674.802424 38.028994 BFGS: 110 16:33:34 -676.305580 39.541539 BFGS: 111 16:33:35 -677.799656 40.055275 BFGS: 112 16:33:36 -679.414906 40.924877 BFGS: 113 16:33:37 -681.130792 41.341240 BFGS: 114 16:33:38 -682.796222 41.564717 BFGS: 115 16:33:38 -684.766168 41.930741 BFGS: 116 16:33:40 -686.382001 42.980506 BFGS: 117 16:33:41 -689.977348 42.878777 BFGS: 118 16:33:42 -694.445895 41.230619 BFGS: 119 16:33:43 -699.732995 41.350749 BFGS: 120 16:33:44 -705.544001 38.728183 BFGS: 121 16:33:45 -711.230566 36.802427 BFGS: 122 16:33:46 -716.661949 35.053480 BFGS: 123 16:33:46 -720.665867 32.859283 BFGS: 124 16:33:47 -724.363669 30.686908 BFGS: 125 16:33:48 -728.016806 27.692879 BFGS: 126 16:33:49 -731.512480 25.446954 BFGS: 127 16:33:51 -734.610011 23.285385 BFGS: 128 16:33:52 -737.433249 21.805894 BFGS: 129 16:33:53 -740.125953 20.845310 BFGS: 130 16:33:54 -742.712854 20.283687 BFGS: 131 16:33:55 -745.191599 20.079687 BFGS: 132 16:33:56 -747.546187 20.113809 BFGS: 133 16:33:58 -749.776570 20.328758 BFGS: 134 16:33:58 -751.893117 20.646445 BFGS: 135 16:33:59 -753.911272 21.023184 BFGS: 136 16:34:00 -755.835037 21.414493 BFGS: 137 16:34:00 -757.673845 21.784055 BFGS: 138 16:34:01 -759.418226 22.112341 BFGS: 139 16:34:01 -761.074089 22.367420 BFGS: 140 16:34:02 -762.637985 22.590167 BFGS: 141 16:34:03 -764.131267 22.731489 BFGS: 142 16:34:05 -765.550179 22.896184 BFGS: 143 16:34:06 -766.924534 22.951698 BFGS: 144 16:34:07 -768.242365 23.083350 BFGS: 145 16:34:07 -769.535510 23.070373 BFGS: 146 16:34:08 -770.791495 23.138956 BFGS: 147 16:34:09 -772.032663 23.066586 BFGS: 148 16:34:09 -773.256499 23.051453 BFGS: 149 16:34:10 -774.471577 22.889351 BFGS: 150 16:34:11 -775.682923 22.790990 BFGS: 151 16:34:12 -776.889400 22.545118 BFGS: 152 16:34:12 -778.102328 22.331705 BFGS: 153 16:34:13 -779.315629 22.002165 BFGS: 154 16:34:14 -780.541608 21.649423 BFGS: 155 16:34:15 -781.772726 21.222052 BFGS: 156 16:34:16 -783.016555 20.717578 BFGS: 157 16:34:16 -784.250934 20.177574 BFGS: 158 16:34:16 -785.465776 19.521646 BFGS: 159 16:34:16 -786.654324 18.872048 BFGS: 160 16:34:16 -787.824454 18.066264 BFGS: 161 16:34:16 -788.965401 17.299596 BFGS: 162 16:34:16 -790.081931 16.364884 BFGS: 163 16:34:16 -791.163074 15.492503 BFGS: 164 16:34:17 -792.210771 14.785991 BFGS: 165 16:34:17 -793.219919 14.636738 BFGS: 166 16:34:18 -794.191746 14.496726 BFGS: 167 16:34:19 -795.128072 14.338822 BFGS: 168 16:34:20 -796.023018 14.205320 BFGS: 169 16:34:21 -796.888536 14.068081 BFGS: 170 16:34:22 -797.726738 13.958495 BFGS: 171 16:34:22 -798.550447 13.850679 BFGS: 172 16:34:23 -799.361190 13.769385 BFGS: 173 16:34:24 -800.166086 13.686467 BFGS: 174 16:34:24 -800.963631 13.624464 BFGS: 175 16:34:26 -801.758626 13.555120 BFGS: 176 16:34:27 -802.547525 13.502911 BFGS: 177 16:34:28 -803.333200 13.440765 BFGS: 178 16:34:29 -804.112439 13.387550 BFGS: 179 16:34:29 -804.886488 13.329505 BFGS: 180 16:34:30 -805.654184 13.277844 BFGS: 181 16:34:31 -806.414161 13.221416 BFGS: 182 16:34:31 -807.165287 13.172319 BFGS: 183 16:34:32 -807.908116 13.117012 BFGS: 184 16:34:32 -808.641594 13.066443 BFGS: 185 16:34:33 -809.365333 13.014242 BFGS: 186 16:34:33 -810.078705 12.962083 BFGS: 187 16:34:34 -810.781532 12.908204 BFGS: 188 16:34:36 -811.472738 12.855237 BFGS: 189 16:34:37 -812.151206 12.801736 BFGS: 190 16:34:38 -812.817563 12.745999 BFGS: 191 16:34:39 -813.470628 12.691247 BFGS: 192 16:34:41 -814.111510 12.638887 BFGS: 193 16:34:42 -814.739425 12.583013 BFGS: 194 16:34:43 -815.353437 12.531646 BFGS: 195 16:34:44 -815.952688 12.474783 BFGS: 196 16:34:46 -816.536391 12.424137 BFGS: 197 16:34:47 -817.106075 12.367133 BFGS: 198 16:34:47 -817.663274 12.316003 BFGS: 199 16:34:48 -818.205146 12.260958 BFGS: 200 16:34:49 -818.732723 12.211777 BFGS: 201 16:34:49 -819.252413 12.153539 BFGS: 202 16:34:49 -819.758569 12.106875 BFGS: 203 16:34:50 -820.258334 12.051343 BFGS: 204 16:34:51 -820.751372 12.000762 BFGS: 205 16:34:52 -821.239125 11.945799 BFGS: 206 16:34:53 -821.722641 11.900221 BFGS: 207 16:34:54 -822.196319 11.847380 BFGS: 208 16:34:54 -822.661870 11.801672 BFGS: 209 16:34:55 -823.114435 11.751362 BFGS: 210 16:34:56 -823.536734 11.711221 BFGS: 211 16:34:56 -823.948959 11.671088 BFGS: 212 16:34:57 -824.346541 11.629839 BFGS: 213 16:34:58 -824.771955 11.583823 BFGS: 214 16:34:59 -825.189975 11.534582 BFGS: 215 16:34:59 -825.590695 11.490038 BFGS: 216 16:35:00 -825.977427 11.448866 BFGS: 217 16:35:01 -826.351757 11.408675 BFGS: 218 16:35:01 -826.725375 11.373152 BFGS: 219 16:35:02 -827.100701 11.334495 BFGS: 220 16:35:03 -827.483827 11.300335 BFGS: 221 16:35:04 -827.884415 11.265280 BFGS: 222 16:35:04 -828.328194 11.233926 BFGS: 223 16:35:05 -828.850404 11.206407 BFGS: 224 16:35:05 -829.499821 11.190026 BFGS: 225 16:35:06 -830.304248 11.182570 BFGS: 226 16:35:06 -831.180294 11.189767 BFGS: 227 16:35:07 -832.040085 11.206688 BFGS: 228 16:35:07 -832.861092 11.212016 BFGS: 229 16:35:08 -833.663373 11.225998 BFGS: 230 16:35:09 -834.468682 11.238048 BFGS: 231 16:35:09 -835.294282 11.261880 BFGS: 232 16:35:10 -836.139314 11.286128 BFGS: 233 16:35:11 -837.007309 11.319537 BFGS: 234 16:35:11 -837.898003 11.351800 BFGS: 235 16:35:12 -838.816191 11.410300 BFGS: 236 16:35:13 -839.756428 11.572297 BFGS: 237 16:35:13 -840.722804 11.736420 BFGS: 238 16:35:14 -841.710487 11.903763 BFGS: 239 16:35:14 -842.723145 12.073932 BFGS: 240 16:35:15 -843.762026 12.243948 BFGS: 241 16:35:16 -844.821361 12.413999 BFGS: 242 16:35:16 -845.902820 12.586719 BFGS: 243 16:35:16 -847.007293 12.758411 BFGS: 244 16:35:17 -848.130490 12.928195 BFGS: 245 16:35:17 -849.272087 13.095436 BFGS: 246 16:35:18 -850.432290 13.264425 BFGS: 247 16:35:18 -851.608508 13.428510 BFGS: 248 16:35:18 -852.796859 13.582771 BFGS: 249 16:35:18 -853.994261 13.734522 BFGS: 250 16:35:18 -855.199880 13.877679 BFGS: 251 16:35:18 -856.405621 14.006858 BFGS: 252 16:35:18 -857.608716 14.124797 BFGS: 253 16:35:19 -858.803208 14.231622 BFGS: 254 16:35:19 -859.988299 14.322557 BFGS: 255 16:35:19 -861.153679 14.396229 BFGS: 256 16:35:20 -862.289141 14.450253 BFGS: 257 16:35:20 -863.413637 14.489801 BFGS: 258 16:35:20 -864.528690 14.516369 BFGS: 259 16:35:20 -865.635972 14.530375 BFGS: 260 16:35:21 -866.735328 14.528189 BFGS: 261 16:35:21 -867.829027 14.516161 BFGS: 262 16:35:22 -868.914272 14.486501 BFGS: 263 16:35:22 -869.995180 14.447155 BFGS: 264 16:35:22 -871.068109 14.392830 BFGS: 265 16:35:24 -872.131345 14.331971 BFGS: 266 16:35:25 -873.190899 14.256082 BFGS: 267 16:35:26 -874.240364 14.174652 BFGS: 268 16:35:27 -875.287725 14.078806 BFGS: 269 16:35:27 -876.323384 13.984972 BFGS: 270 16:35:28 -877.359043 13.866635 BFGS: 271 16:35:28 -878.384816 13.755991 BFGS: 272 16:35:29 -879.411531 13.630148 BFGS: 273 16:35:29 -880.429733 13.509076 BFGS: 274 16:35:29 -881.449528 13.372398 BFGS: 275 16:35:29 -882.464705 13.241233 BFGS: 276 16:35:29 -883.480702 13.103065 BFGS: 277 16:35:29 -884.496024 12.966369 BFGS: 278 16:35:29 -885.512975 12.822578 BFGS: 279 16:35:30 -886.530460 12.678361 BFGS: 280 16:35:30 -887.552913 12.533133 BFGS: 281 16:35:30 -888.577313 12.389091 BFGS: 282 16:35:30 -889.606188 12.236970 BFGS: 283 16:35:30 -890.640177 12.084369 BFGS: 284 16:35:31 -891.657590 11.933817 BFGS: 285 16:35:31 -892.660951 11.785817 BFGS: 286 16:35:32 -893.651324 11.638088 BFGS: 287 16:35:33 -894.627392 11.492483 BFGS: 288 16:35:34 -895.594714 11.347684 BFGS: 289 16:35:35 -896.552782 11.205947 BFGS: 290 16:35:36 -897.503289 11.061467 BFGS: 291 16:35:37 -898.445968 10.918632 BFGS: 292 16:35:38 -899.383960 10.775902 BFGS: 293 16:35:39 -900.315562 10.630250 BFGS: 294 16:35:39 -901.244817 10.484914 BFGS: 295 16:35:40 -902.171285 10.339006 BFGS: 296 16:35:41 -903.096345 10.191346 BFGS: 297 16:35:41 -904.021250 10.042864 BFGS: 298 16:35:42 -904.948703 10.121416 BFGS: 299 16:35:43 -905.874789 10.233038 BFGS: 300 16:35:44 -906.803823 10.349076 BFGS: 301 16:35:45 -907.731395 10.463339 BFGS: 302 16:35:46 -908.673255 10.597617 BFGS: 303 16:35:46 -909.614387 10.730565 BFGS: 304 16:35:47 -910.557798 10.862396 BFGS: 305 16:35:48 -911.502775 10.993731 BFGS: 306 16:35:49 -912.451585 11.127331 BFGS: 307 16:35:50 -913.405202 11.257498 BFGS: 308 16:35:51 -914.366912 11.383698 BFGS: 309 16:35:52 -915.334361 11.516776 BFGS: 310 16:35:52 -916.316350 11.648242 BFGS: 311 16:35:53 -917.306441 11.793001 BFGS: 312 16:35:53 -918.344855 11.786374 BFGS: 313 16:35:54 -919.386306 11.886909 BFGS: 314 16:35:54 -920.432397 12.062703 BFGS: 315 16:35:54 -921.537807 12.086011 BFGS: 316 16:35:54 -922.585115 11.735442 BFGS: 317 16:35:54 -923.732619 11.912479 BFGS: 318 16:35:54 -924.910753 12.027657 BFGS: 319 16:35:55 -926.145148 12.156749 BFGS: 320 16:35:56 -927.420746 12.274676 BFGS: 321 16:35:57 -928.772567 12.389236 BFGS: 322 16:35:59 -930.176078 12.492783 BFGS: 323 16:36:00 -931.679435 12.580587 BFGS: 324 16:36:01 -933.237491 12.663137 BFGS: 325 16:36:02 -934.935600 12.715302 BFGS: 326 16:36:03 -936.652299 12.777353 BFGS: 327 16:36:03 -938.347365 12.676696 BFGS: 328 16:36:04 -940.127647 12.621251 BFGS: 329 16:36:04 -942.114526 12.632587 BFGS: 330 16:36:05 -944.135396 12.519698 BFGS: 331 16:36:06 -946.191651 12.433854 BFGS: 332 16:36:07 -947.954472 13.236671 BFGS: 333 16:36:09 -950.585469 12.427409 BFGS: 334 16:36:10 -952.911062 12.412430 BFGS: 335 16:36:10 -955.216851 12.418342 BFGS: 336 16:36:11 -957.374844 12.517055 BFGS: 337 16:36:12 -959.999839 12.072288 BFGS: 338 16:36:13 -962.330606 12.089721 BFGS: 339 16:36:14 -964.683051 12.289315 BFGS: 340 16:36:15 -967.025232 12.487588 BFGS: 341 16:36:15 -969.329437 13.623681 BFGS: 342 16:36:16 -971.576009 14.903460 BFGS: 343 16:36:16 -973.770391 16.198641 BFGS: 344 16:36:17 -975.902194 17.461994 BFGS: 345 16:36:18 -977.971080 18.666174 BFGS: 346 16:36:18 -979.984252 19.804414 BFGS: 347 16:36:18 -981.941954 20.863926 BFGS: 348 16:36:18 -983.843445 21.841205 BFGS: 349 16:36:19 -985.701074 22.745517 BFGS: 350 16:36:20 -987.507939 23.568771 BFGS: 351 16:36:21 -989.274374 24.319399 BFGS: 352 16:36:23 -990.999811 24.999321 BFGS: 353 16:36:24 -992.688679 25.613382 BFGS: 354 16:36:25 -994.341835 26.165080 BFGS: 355 16:36:26 -995.963779 26.653132 BFGS: 356 16:36:28 -997.552273 27.092655 BFGS: 357 16:36:29 -999.115210 27.477296 BFGS: 358 16:36:30 -1000.644112 27.818756 BFGS: 359 16:36:31 -1002.152128 28.106738 BFGS: 360 16:36:32 -1003.624092 28.367736 BFGS: 361 16:36:32 -1005.081267 28.572858 BFGS: 362 16:36:33 -1006.505210 28.766776 BFGS: 363 16:36:34 -1007.919386 28.899982 BFGS: 364 16:36:35 -1009.295916 29.047724 BFGS: 365 16:36:36 -1010.673984 29.119818 BFGS: 366 16:36:36 -1012.006891 29.230869 BFGS: 367 16:36:37 -1013.342882 29.255508 BFGS: 368 16:36:38 -1014.637898 29.324335 BFGS: 369 16:36:39 -1015.936989 29.330761 BFGS: 370 16:36:39 -1017.206646 29.363511 BFGS: 371 16:36:39 -1018.472435 29.356428 BFGS: 372 16:36:40 -1019.718165 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23.656545 BFGS: 658 16:39:58 -1257.730246 23.794089 BFGS: 659 16:39:59 -1259.019529 23.913192 BFGS: 660 16:40:00 -1260.327831 24.021394 BFGS: 661 16:40:01 -1261.651650 24.114993 BFGS: 662 16:40:01 -1263.002000 24.200846 BFGS: 663 16:40:02 -1264.377177 24.271798 BFGS: 664 16:40:04 -1265.792221 24.335622 BFGS: 665 16:40:05 -1267.252359 24.388018 BFGS: 666 16:40:06 -1268.778961 24.738349 BFGS: 667 16:40:07 -1270.387442 25.195626 BFGS: 668 16:40:08 -1272.123240 25.739931 BFGS: 669 16:40:09 -1274.039201 26.383422 BFGS: 670 16:40:10 -1276.293457 27.228192 BFGS: 671 16:40:11 -1279.134771 28.291145 BFGS: 672 16:40:12 -1282.123374 29.252454 BFGS: 673 16:40:13 -1285.070066 29.901313 BFGS: 674 16:40:14 -1287.858629 30.488776 BFGS: 675 16:40:16 -1290.599599 30.897702 BFGS: 676 16:40:17 -1293.261047 31.302624 BFGS: 677 16:40:17 -1295.924740 31.545373 BFGS: 678 16:40:19 -1298.537285 31.811165 BFGS: 679 16:40:20 -1301.156367 31.894794 BFGS: 680 16:40:21 -1303.729295 32.020271 BFGS: 681 16:40:22 -1306.301929 31.958145 BFGS: 682 16:40:23 -1308.810720 31.953523 BFGS: 683 16:40:24 -1311.311644 31.756228 BFGS: 684 16:40:24 -1313.738436 31.635850 BFGS: 685 16:40:26 -1316.148606 31.310695 BFGS: 686 16:40:27 -1318.481241 31.094338 BFGS: 687 16:40:28 -1320.792729 30.635335 BFGS: 688 16:40:29 -1323.021440 30.346781 BFGS: 689 16:40:30 -1325.230897 29.762126 BFGS: 690 16:40:31 -1327.357497 29.412166 BFGS: 691 16:40:32 -1329.471133 28.710774 BFGS: 692 16:40:32 -1331.506939 28.290985 BFGS: 693 16:40:33 -1333.529401 27.492006 BFGS: 694 16:40:34 -1335.495861 26.960523 BFGS: 695 16:40:34 -1337.431099 26.097785 BFGS: 696 16:40:35 -1339.346368 25.417688 BFGS: 697 16:40:35 -1341.223093 24.465073 BFGS: 698 16:40:36 -1343.100613 23.604546 BFGS: 699 16:40:36 -1344.927945 22.504876 BFGS: 700 16:40:37 -1346.774007 21.433596 BFGS: 701 16:40:37 -1348.555897 20.101987 BFGS: 702 16:40:38 -1350.374589 18.754391 BFGS: 703 16:40:38 -1352.118045 17.060161 BFGS: 704 16:40:39 -1353.916430 15.375577 BFGS: 705 16:40:39 -1355.628408 13.805552 BFGS: 706 16:40:40 -1357.413209 13.824929 BFGS: 707 16:40:41 -1359.167108 14.334985 BFGS: 708 16:40:41 -1360.886267 13.587794 BFGS: 709 16:40:42 -1362.223506 13.490422 BFGS: 710 16:40:43 -1363.468965 12.269661 BFGS: 711 16:40:44 -1364.636774 12.509370 BFGS: 712 16:40:45 -1365.578730 12.313298 BFGS: 713 16:40:46 -1366.489686 12.457500 BFGS: 714 16:40:47 -1367.250023 12.359048 BFGS: 715 16:40:47 -1367.980461 12.459897 BFGS: 716 16:40:48 -1368.644977 12.398332 BFGS: 717 16:40:50 -1369.278912 12.459255 BFGS: 718 16:40:51 -1369.884621 12.416339 BFGS: 719 16:40:52 -1370.460215 12.440771 BFGS: 720 16:40:53 -1371.027384 12.388906 BFGS: 721 16:40:54 -1371.563916 12.369376 BFGS: 722 16:40:55 -1372.111416 12.280925 BFGS: 723 16:40:56 -1372.631615 12.201022 BFGS: 724 16:40:57 -1373.184217 12.050047 BFGS: 725 16:40:58 -1373.727028 11.878896 BFGS: 726 16:40:59 -1374.330711 11.619297 BFGS: 727 16:41:00 -1374.958802 11.296142 BFGS: 728 16:41:02 -1375.691219 10.852719 BFGS: 729 16:41:04 -1376.500265 10.778919 BFGS: 730 16:41:05 -1377.468150 10.908618 BFGS: 731 16:41:06 -1378.525773 10.934232 BFGS: 732 16:41:07 -1379.652987 10.845134 BFGS: 733 16:41:08 -1380.726519 11.087542 BFGS: 734 16:41:09 -1381.725401 11.682357 BFGS: 735 16:41:10 -1382.652372 12.088867 BFGS: 736 16:41:10 -1383.525182 12.351245 BFGS: 737 16:41:11 -1384.352406 12.476385 BFGS: 738 16:41:13 -1385.145741 12.506761 BFGS: 739 16:41:14 -1385.903963 12.427380 BFGS: 740 16:41:15 -1386.635853 12.278494 BFGS: 741 16:41:16 -1387.331896 12.032649 BFGS: 742 16:41:16 -1388.001882 11.731525 BFGS: 743 16:41:17 -1388.629446 11.335532 BFGS: 744 16:41:18 -1389.228218 10.891170 BFGS: 745 16:41:18 -1389.774351 10.352921 BFGS: 746 16:41:19 -1390.286337 9.779408 BFGS: 747 16:41:20 -1390.733067 9.145363 BFGS: 748 16:41:21 -1391.145737 8.941940 BFGS: 749 16:41:22 -1391.488503 9.367633 BFGS: 750 16:41:23 -1391.806271 9.462058 BFGS: 751 16:41:24 -1392.112819 9.784876 BFGS: 752 16:41:25 -1392.440829 9.176558 BFGS: 753 16:41:26 -1392.914260 8.391540 BFGS: 754 16:41:27 -1393.210807 7.630743 BFGS: 755 16:41:28 -1393.461181 7.127646 BFGS: 756 16:41:28 -1393.684057 6.817275 BFGS: 757 16:41:29 -1393.929263 6.853949 BFGS: 758 16:41:29 -1394.116781 6.920558 BFGS: 759 16:41:30 -1394.271038 7.041033 BFGS: 760 16:41:31 -1394.419318 7.074784 BFGS: 761 16:41:32 -1394.569147 7.065356 BFGS: 762 16:41:32 -1394.713527 7.015224 BFGS: 763 16:41:34 -1394.854880 6.981475 BFGS: 764 16:41:35 -1394.986779 6.945923 BFGS: 765 16:41:35 -1395.118235 6.965284 BFGS: 766 16:41:36 -1395.247219 6.987570 BFGS: 767 16:41:37 -1395.382941 7.070287 BFGS: 768 16:41:39 -1395.517686 7.133725 BFGS: 769 16:41:40 -1395.652773 7.242705 BFGS: 770 16:41:41 -1395.776249 7.296563 BFGS: 771 16:41:42 -1395.888292 7.373008 BFGS: 772 16:41:42 -1395.980645 7.367198 BFGS: 773 16:41:43 -1396.057101 7.349284 BFGS: 774 16:41:44 -1396.122140 7.182994 BFGS: 775 16:41:45 -1396.183869 7.010438 BFGS: 776 16:41:46 -1396.266658 6.634302 BFGS: 777 16:41:46 -1396.370753 6.288811 BFGS: 778 16:41:47 -1396.526659 6.208764 BFGS: 779 16:41:48 -1396.776117 6.477426 BFGS: 780 16:41:49 -1397.171128 6.885422 BFGS: 781 16:41:50 -1397.678569 6.800151 BFGS: 782 16:41:50 -1398.243595 6.612740 BFGS: 783 16:41:51 -1398.867869 7.483100 BFGS: 784 16:41:51 -1399.425848 7.981038 BFGS: 785 16:41:52 -1399.917041 7.670549 BFGS: 786 16:41:54 -1400.275845 7.475161 BFGS: 787 16:41:55 -1400.532084 7.229968 BFGS: 788 16:41:56 -1400.763840 7.189682 BFGS: 789 16:41:56 -1400.962207 7.172757 BFGS: 790 16:41:58 -1401.147455 7.249316 BFGS: 791 16:42:00 -1401.324555 7.333163 BFGS: 792 16:42:01 -1401.497282 7.444641 BFGS: 793 16:42:03 -1401.675584 7.555392 BFGS: 794 16:42:04 -1401.860818 7.679883 BFGS: 795 16:42:05 -1402.044079 7.794207 BFGS: 796 16:42:06 -1402.243460 7.924000 BFGS: 797 16:42:07 -1402.437233 8.014271 BFGS: 798 16:42:09 -1402.667403 8.147490 BFGS: 799 16:42:10 -1402.855888 8.169995 BFGS: 800 16:42:11 -1403.163306 8.373336 BFGS: 801 16:42:12 -1403.308404 8.303369 BFGS: 802 16:42:14 -1403.569472 8.314659 BFGS: 803 16:42:14 -1403.793389 8.247128 BFGS: 804 16:42:15 -1403.995918 8.285648 BFGS: 805 16:42:16 -1404.196637 8.178125 BFGS: 806 16:42:16 -1404.432009 8.261905 BFGS: 807 16:42:17 -1404.693719 7.630616 BFGS: 808 16:42:18 -1405.037988 7.398361 BFGS: 809 16:42:19 -1405.379451 6.635947 BFGS: 810 16:42:19 -1405.619991 6.150203 BFGS: 811 16:42:20 -1405.894315 5.938275 BFGS: 812 16:42:21 -1406.088277 6.343827 BFGS: 813 16:42:21 -1406.258636 7.162626 BFGS: 814 16:42:21 -1406.361592 6.592826 BFGS: 815 16:42:22 -1406.417568 7.042570 BFGS: 816 16:42:23 -1406.458486 6.819204 BFGS: 817 16:42:25 -1406.505527 6.886930 BFGS: 818 16:42:26 -1406.557903 6.983670 BFGS: 819 16:42:28 -1406.630796 7.234185 BFGS: 820 16:42:28 -1406.746352 7.401811 BFGS: 821 16:42:30 -1406.944893 7.681718 BFGS: 822 16:42:30 -1407.228637 7.585695 BFGS: 823 16:42:31 -1407.528500 7.650865 BFGS: 824 16:42:31 -1407.862485 7.371264 BFGS: 825 16:42:32 -1408.087961 7.383172 BFGS: 826 16:42:32 -1408.289582 7.235183 BFGS: 827 16:42:32 -1408.409405 7.199279 BFGS: 828 16:42:33 -1408.521790 7.179696 BFGS: 829 16:42:35 -1408.599956 7.136386 BFGS: 830 16:42:35 -1408.686907 7.292709 BFGS: 831 16:42:36 -1408.751462 7.268051 BFGS: 832 16:42:37 -1408.850568 7.544050 BFGS: 833 16:42:39 -1408.953723 7.551970 BFGS: 834 16:42:40 -1409.120198 7.725907 BFGS: 835 16:42:40 -1409.356394 7.575620 BFGS: 836 16:42:42 -1409.708396 7.482488 BFGS: 837 16:42:44 -1410.199079 6.945695 BFGS: 838 16:42:45 -1410.813287 6.524819 BFGS: 839 16:42:46 -1411.321947 6.004298 BFGS: 840 16:42:47 -1411.739593 5.670585 BFGS: 841 16:42:48 -1412.122060 5.358776 BFGS: 842 16:42:48 -1412.476841 5.097732 BFGS: 843 16:42:49 -1412.817627 4.844636 BFGS: 844 16:42:50 -1413.138662 4.605597 BFGS: 845 16:42:50 -1413.443758 4.358251 BFGS: 846 16:42:52 -1413.732099 4.087578 BFGS: 847 16:42:53 -1414.002821 3.792878 BFGS: 848 16:42:54 -1414.255325 3.791482 BFGS: 849 16:42:55 -1414.478334 3.808069 BFGS: 850 16:42:55 -1414.671070 3.823460 BFGS: 851 16:42:55 -1414.804159 3.757930 BFGS: 852 16:42:55 -1414.856800 3.631949 BFGS: 853 16:42:55 -1414.927913 3.365896 BFGS: 854 16:42:56 -1414.948546 3.208521 BFGS: 855 16:42:56 -1414.965441 3.115460 BFGS: 856 16:42:57 -1414.978366 3.127568 BFGS: 857 16:42:58 -1415.004476 3.205164 BFGS: 858 16:42:59 -1415.048643 3.347507 BFGS: 859 16:42:59 -1415.115113 3.437199 BFGS: 860 16:43:00 -1415.200737 3.379212 BFGS: 861 16:43:01 -1415.314730 3.130924 BFGS: 862 16:43:02 -1415.452223 2.659716 BFGS: 863 16:43:03 -1415.605379 2.252627 BFGS: 864 16:43:04 -1415.741359 2.144942 BFGS: 865 16:43:05 -1415.820191 2.136976 BFGS: 866 16:43:05 -1415.864103 2.128637 BFGS: 867 16:43:06 -1415.897467 2.125167 BFGS: 868 16:43:07 -1415.922220 2.100240 BFGS: 869 16:43:08 -1415.949052 2.120343 BFGS: 870 16:43:09 -1415.967784 2.132341 BFGS: 871 16:43:10 -1415.983450 2.219267 BFGS: 872 16:43:10 -1415.993769 2.285311 BFGS: 873 16:43:12 -1416.002771 2.366999 BFGS: 874 16:43:13 -1416.010469 2.438630 BFGS: 875 16:43:14 -1416.018107 2.508518 BFGS: 876 16:43:16 -1416.025949 2.577587 BFGS: 877 16:43:17 -1416.034922 2.646625 BFGS: 878 16:43:18 -1416.045028 2.718985 BFGS: 879 16:43:20 -1416.055757 2.796138 BFGS: 880 16:43:22 -1416.067176 2.874486 BFGS: 881 16:43:23 -1416.078492 2.956570 BFGS: 882 16:43:24 -1416.089650 3.041322 BFGS: 883 16:43:26 -1416.100244 3.125611 BFGS: 884 16:43:27 -1416.110389 3.209353 BFGS: 885 16:43:28 -1416.121419 3.297277 BFGS: 886 16:43:29 -1416.132626 3.374220 BFGS: 887 16:43:30 -1416.144553 3.457630 BFGS: 888 16:43:32 -1416.157167 3.529109 BFGS: 889 16:43:33 -1416.170024 3.591232 BFGS: 890 16:43:35 -1416.181166 3.629306 BFGS: 891 16:43:36 -1416.186669 3.630928 BFGS: 892 16:43:37 -1416.189560 3.660645 BFGS: 893 16:43:37 -1416.191028 3.640598 BFGS: 894 16:43:38 -1416.192195 3.644559 BFGS: 895 16:43:38 -1416.192452 3.648421 BFGS: 896 16:43:39 -1416.192570 3.645921 BFGS: 897 16:43:40 -1416.192639 3.648467 BFGS: 898 16:43:41 -1416.192678 3.642857 BFGS: 899 16:43:42 -1416.192705 3.640485 BFGS: 900 16:43:43 -1416.192738 3.625962 BFGS: 901 16:43:44 -1416.192749 3.629830 BFGS: 902 16:43:45 -1416.192777 3.629959 BFGS: 903 16:43:46 -1416.192947 3.633629 BFGS: 904 16:43:47 -1416.193250 3.626135 BFGS: 905 16:43:48 -1416.194310 3.617836 BFGS: 906 16:43:48 -1416.196604 3.582673 BFGS: 907 16:43:49 -1416.203139 3.549269 BFGS: 908 16:43:50 -1416.219025 3.525865 BFGS: 909 16:43:51 -1416.259410 3.515922 BFGS: 910 16:43:51 -1416.366748 3.490477 BFGS: 911 16:43:53 -1416.520569 3.871098 BFGS: 912 16:43:54 -1416.686937 4.110589 BFGS: 913 16:43:55 -1416.887235 4.199701 BFGS: 914 16:43:56 -1417.098345 4.189118 BFGS: 915 16:43:56 -1417.337986 4.066110 BFGS: 916 16:43:57 -1417.584397 3.853141 BFGS: 917 16:43:58 -1417.835658 3.549874 BFGS: 918 16:43:59 -1418.085220 3.149079 BFGS: 919 16:43:59 -1418.316781 2.675041 BFGS: 920 16:44:00 -1418.517213 2.156755 BFGS: 921 16:44:01 -1418.697066 1.873024 BFGS: 922 16:44:02 -1418.819773 1.698838 BFGS: 923 16:44:02 -1418.911872 1.567130 BFGS: 924 16:44:03 -1418.931225 1.530603 BFGS: 925 16:44:04 -1418.936939 1.434760 BFGS: 926 16:44:05 -1418.940238 1.444073 BFGS: 927 16:44:06 -1418.942398 1.456504 BFGS: 928 16:44:07 -1418.943969 1.451059 BFGS: 929 16:44:08 -1418.944744 1.439486 BFGS: 930 16:44:08 -1418.945146 1.429415 BFGS: 931 16:44:09 -1418.945331 1.427826 BFGS: 932 16:44:10 -1418.945426 1.423775 BFGS: 933 16:44:11 -1418.945473 1.421185 BFGS: 934 16:44:11 -1418.945504 1.413442 BFGS: 935 16:44:12 -1418.945516 1.411338 BFGS: 936 16:44:13 -1418.945523 1.405713 BFGS: 937 16:44:14 -1418.945525 1.406063 BFGS: 938 16:44:14 -1418.945527 1.406525 BFGS: 939 16:44:15 -1418.945527 1.407209 BFGS: 940 16:44:15 -1418.945530 1.408066 BFGS: 941 16:44:16 -1418.945534 1.409048 BFGS: 942 16:44:16 -1418.945544 1.410154 BFGS: 943 16:44:17 -1418.945570 1.411928 BFGS: 944 16:44:18 -1418.945637 1.414084 BFGS: 945 16:44:18 -1418.945806 1.417532 BFGS: 946 16:44:19 -1418.946248 1.421648 BFGS: 947 16:44:20 -1418.947393 1.428958 BFGS: 948 16:44:20 -1418.950216 1.464094 BFGS: 949 16:44:21 -1418.957838 1.591863 BFGS: 950 16:44:22 -1418.976112 1.741177 BFGS: 951 16:44:22 -1419.016368 1.831688 BFGS: 952 16:44:23 -1419.088698 1.658835 BFGS: 953 16:44:24 -1419.169540 1.022923 BFGS: 954 16:44:24 -1419.214051 0.378031 BFGS: 955 16:44:25 -1419.222539 0.061540 BFGS: 956 16:44:26 -1419.223045 0.016568 BFGS: 957 16:44:27 -1419.223060 0.004439 BFGS: 958 16:44:27 -1419.223060 0.001394 BFGS: 959 16:44:27 -1419.223060 0.000350 BFGS: 960 16:44:28 -1419.223060 0.000091 BFGS: 961 16:44:28 -1419.223060 0.000024 BFGS: 962 16:44:29 -1419.223060 0.000006 BFGS: 963 16:44:30 -1419.223060 0.000003 BFGS: 964 16:44:31 -1419.223060 0.000001 BFGS: 965 16:44:31 -1419.223060 0.000000 BFGS: 966 16:44:33 -1419.223060 0.000000 BFGS: 967 16:44:34 -1419.223060 0.000000 BFGS: 968 16:44:36 -1419.223060 0.000000 BFGS: 969 16:44:38 -1419.223060 0.000000 BFGS: 970 16:44:39 -1419.223060 0.000000 BFGS: 971 16:44:41 -1419.223060 0.000000 BFGS: 972 16:44:41 -1419.223060 0.000000 Minimization converged after 972 steps. Maximum force component: 5.131531971699564e-09 eV/Angstrom Maximum stress component: 6.904358427478383e-11 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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.90304758e-18 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.46766524e-32 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.58951638e-01 7.84023258e-01 2.14522225e-02] [6.41048362e-01 2.84023258e-01 4.78547778e-01] [6.41048362e-01 2.15976742e-01 9.78547778e-01] [3.58951638e-01 7.15976742e-01 5.21452222e-01] [2.03641656e-01 1.06432188e-01 3.71329582e-01] [7.96358344e-01 6.06432188e-01 1.28670418e-01] [7.96358344e-01 8.93567812e-01 6.28670418e-01] [2.03641656e-01 3.93567812e-01 8.71329582e-01] [8.48159576e-01 6.37651579e-01 6.83259051e-01] [1.51840424e-01 1.37651579e-01 8.16740949e-01] [1.51840424e-01 3.62348421e-01 3.16740949e-01] [8.48159576e-01 8.62348421e-01 1.83259051e-01] [4.06987125e-02 2.63926532e-01 3.55011495e-02] [9.59301287e-01 7.63926532e-01 4.64498851e-01] [9.59301287e-01 7.36073468e-01 9.64498851e-01] [4.06987125e-02 2.36073468e-01 5.35501149e-01] [6.91479557e-01 7.60950157e-03 5.12510437e-01] [3.08520443e-01 5.07609502e-01 9.87489563e-01] [3.08520443e-01 9.92390498e-01 4.87489563e-01] [6.91479557e-01 4.92390498e-01 1.25104367e-02] [5.13174695e-01 2.58333633e-01 3.73689414e-01] [4.86825305e-01 7.58333633e-01 1.26310586e-01] [4.86825305e-01 7.41666367e-01 6.26310586e-01] [5.13174695e-01 2.41666367e-01 8.73689414e-01] [6.06236925e-01 5.19402421e-01 2.62061982e-01] [3.93763075e-01 1.94024207e-02 2.37938018e-01] [3.93763075e-01 4.80597579e-01 7.37938018e-01] [6.06236925e-01 9.80597579e-01 7.62061982e-01] [3.74063386e-02 5.85407854e-01 1.73475869e-01] [9.62593661e-01 8.54078536e-02 3.26524131e-01] [9.62593661e-01 4.14592146e-01 8.26524131e-01] [3.74063386e-02 9.14592146e-01 6.73475869e-01] [4.26076754e-01 1.10683977e-01 6.71319597e-01] [5.73923246e-01 6.10683977e-01 8.28680403e-01] [5.73923246e-01 8.89316023e-01 3.28680403e-01] [4.26076754e-01 3.89316023e-01 1.71319597e-01] [7.75309794e-01 2.69139852e-01 6.65972562e-01] [2.24690206e-01 7.69139852e-01 8.34027438e-01] [2.24690206e-01 7.30860148e-01 3.34027438e-01] [7.75309794e-01 2.30860148e-01 1.65972562e-01] [7.45708426e-01 6.24834202e-01 4.47470103e-01] [2.54291574e-01 1.24834202e-01 5.25298972e-02] [2.54291574e-01 3.75165798e-01 5.52529897e-01] [7.45708426e-01 8.75165798e-01 9.47470103e-01]] cellpar = Cell([[6.7273645319356, -7.65250021239631e-17, 2.2087349564289305], [-2.5604989569846638e-17, 4.475040656252692, -4.911748410093434e-18], [0.6956127374994323, -1.4583246585487994e-17, 5.833195145457697]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.67716299e-10 4.35379457e-10 4.97708608e-10] [-2.67716299e-10 4.35379457e-10 -4.97708608e-10] [-2.67716299e-10 -4.35379457e-10 -4.97708608e-10] [ 2.67716299e-10 -4.35379457e-10 4.97708608e-10] [ 3.46119732e-09 -5.13153197e-09 4.51172967e-09] [-3.46119732e-09 -5.13153197e-09 -4.51172967e-09] [-3.46119732e-09 5.13153197e-09 -4.51172967e-09] [ 3.46119732e-09 5.13153197e-09 4.51172967e-09] [ 1.70714613e-09 -2.09399364e-09 3.40512751e-09] [-1.70714613e-09 -2.09399364e-09 -3.40512751e-09] [-1.70714613e-09 2.09399364e-09 -3.40512751e-09] [ 1.70714613e-09 2.09399364e-09 3.40512751e-09] [ 2.78663227e-10 1.00997119e-09 9.38679100e-10] [-2.78663227e-10 1.00997119e-09 -9.38679100e-10] [-2.78663227e-10 -1.00997119e-09 -9.38679100e-10] [ 2.78663227e-10 -1.00997119e-09 9.38679100e-10] [ 2.55328824e-09 -4.33873365e-10 4.35954544e-09] [-2.55328824e-09 -4.33873365e-10 -4.35954544e-09] [-2.55328824e-09 4.33873365e-10 -4.35954544e-09] [ 2.55328824e-09 4.33873365e-10 4.35954544e-09] [ 1.47758935e-09 -5.72121887e-10 4.65392393e-10] [-1.47758935e-09 -5.72121887e-10 -4.65392393e-10] [-1.47758935e-09 5.72121887e-10 -4.65392393e-10] [ 1.47758935e-09 5.72121887e-10 4.65392393e-10] [-1.66306918e-09 2.22779481e-09 1.82951378e-09] [ 1.66306918e-09 2.22779481e-09 -1.82951378e-09] [ 1.66306918e-09 -2.22779481e-09 -1.82951378e-09] [-1.66306918e-09 -2.22779481e-09 1.82951378e-09] [-1.51501168e-09 8.32813249e-11 -1.79479068e-09] [ 1.51501168e-09 8.32813249e-11 1.79479068e-09] [ 1.51501168e-09 -8.32813249e-11 1.79479068e-09] [-1.51501168e-09 -8.32813249e-11 -1.79479068e-09] [ 6.24621649e-10 1.43591897e-09 -8.06978535e-10] [-6.24621649e-10 1.43591897e-09 8.06978535e-10] [-6.24621649e-10 -1.43591897e-09 8.06978535e-10] [ 6.24621649e-10 -1.43591897e-09 -8.06978535e-10] [ 1.22054618e-09 -1.77662113e-09 -2.78436180e-09] [-1.22054618e-09 -1.77662113e-09 2.78436180e-09] [-1.22054618e-09 1.77662113e-09 2.78436180e-09] [ 1.22054618e-09 1.77662113e-09 -2.78436180e-09] [ 4.40031494e-10 5.38668417e-10 -2.20269671e-09] [-4.40031494e-10 5.38668417e-10 2.20269671e-09] [-4.40031494e-10 -5.38668417e-10 2.20269671e-09] [ 4.40031494e-10 -5.38668417e-10 -2.20269671e-09]] stress = [ 3.44930042e-11 -6.90435843e-11 1.10668943e-11 1.31626627e-28 2.07890930e-11 4.18926693e-28] energy per atom = -29.567147092793988 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_ad7e_4e, while relaxed is A2B_mP48_14_ab7e_4e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.