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 17:47:21 -212.664134 21.4970 BFGS: 1 17:47:21 -235.597307 20.3138 BFGS: 2 17:47:22 -254.840419 17.5721 BFGS: 3 17:47:22 -271.537546 14.2237 BFGS: 4 17:47:22 -287.915588 12.7090 BFGS: 5 17:47:22 -300.594878 10.8656 BFGS: 6 17:47:22 -311.424622 9.4811 BFGS: 7 17:47:23 -319.762255 6.8000 BFGS: 8 17:47:23 -326.217965 5.1078 BFGS: 9 17:47:23 -330.190920 4.6561 BFGS: 10 17:47:24 -333.217363 3.5845 BFGS: 11 17:47:24 -334.811700 4.4396 BFGS: 12 17:47:24 -335.779209 4.9393 BFGS: 13 17:47:24 -336.633135 5.2814 BFGS: 14 17:47:24 -337.474310 5.5509 BFGS: 15 17:47:25 -338.325937 5.8035 BFGS: 16 17:47:25 -339.164565 6.0691 BFGS: 17 17:47:25 -340.002807 6.3404 BFGS: 18 17:47:25 -340.852400 6.6146 BFGS: 19 17:47:25 -341.725325 6.8810 BFGS: 20 17:47:26 -342.638462 7.1465 BFGS: 21 17:47:26 -343.612754 7.4069 BFGS: 22 17:47:27 -344.676488 7.6664 BFGS: 23 17:47:27 -345.868896 7.9273 BFGS: 24 17:47:27 -347.247203 8.1879 BFGS: 25 17:47:27 -348.899579 8.4559 BFGS: 26 17:47:27 -350.968746 8.7371 BFGS: 27 17:47:27 -353.696200 9.0711 BFGS: 28 17:47:27 -357.444642 9.5083 BFGS: 29 17:47:27 -362.193312 9.9524 BFGS: 30 17:47:28 -367.887995 10.3752 BFGS: 31 17:47:28 -374.701459 12.1567 BFGS: 32 17:47:29 -382.702309 13.5170 BFGS: 33 17:47:29 -391.792457 12.7237 BFGS: 34 17:47:30 -398.136068 13.4934 BFGS: 35 17:47:30 -405.002622 15.2693 BFGS: 36 17:47:31 -410.680205 21.1038 BFGS: 37 17:47:31 -418.993251 11.3075 BFGS: 38 17:47:32 -425.741096 11.1938 BFGS: 39 17:47:32 -430.576123 11.1512 BFGS: 40 17:47:32 -435.574158 11.8698 BFGS: 41 17:47:33 -440.498210 17.9322 BFGS: 42 17:47:33 -445.240541 24.9870 BFGS: 43 17:47:33 -449.876912 30.4353 BFGS: 44 17:47:34 -454.549100 36.2394 BFGS: 45 17:47:34 -458.552744 44.8650 BFGS: 46 17:47:34 -464.014441 44.8165 BFGS: 47 17:47:35 -471.470480 40.2798 BFGS: 48 17:47:35 -477.918554 29.4438 BFGS: 49 17:47:36 -486.910480 31.0917 BFGS: 50 17:47:36 -495.601057 35.3976 BFGS: 51 17:47:36 -504.622725 41.3061 BFGS: 52 17:47:37 -514.565047 48.3241 BFGS: 53 17:47:37 -524.488990 55.7269 BFGS: 54 17:47:38 -534.191356 63.0729 BFGS: 55 17:47:38 -542.727385 67.1913 BFGS: 56 17:47:38 -549.692815 70.2692 BFGS: 57 17:47:39 -555.141106 67.9737 BFGS: 58 17:47:39 -560.125276 64.7999 BFGS: 59 17:47:40 -564.513800 61.9777 BFGS: 60 17:47:40 -568.752192 56.0458 BFGS: 61 17:47:41 -572.844835 51.5901 BFGS: 62 17:47:41 -576.910673 45.2187 BFGS: 63 17:47:42 -580.313699 39.6418 BFGS: 64 17:47:42 -583.691049 33.6663 BFGS: 65 17:47:43 -586.783406 28.0920 BFGS: 66 17:47:43 -589.789677 23.9902 BFGS: 67 17:47:44 -592.901746 20.0520 BFGS: 68 17:47:44 -596.079704 18.5299 BFGS: 69 17:47:44 -599.211353 18.2967 BFGS: 70 17:47:44 -602.400207 16.7139 BFGS: 71 17:47:45 -605.411333 15.8974 BFGS: 72 17:47:45 -608.365759 13.3519 BFGS: 73 17:47:46 -611.057875 12.1389 BFGS: 74 17:47:46 -613.627452 10.8395 BFGS: 75 17:47:47 -616.114146 11.2128 BFGS: 76 17:47:47 -618.553715 11.0556 BFGS: 77 17:47:48 -620.865577 10.8399 BFGS: 78 17:47:48 -623.116792 10.7831 BFGS: 79 17:47:48 -625.218345 11.2144 BFGS: 80 17:47:49 -627.274289 11.6225 BFGS: 81 17:47:50 -629.225216 11.9954 BFGS: 82 17:47:50 -631.155028 12.3348 BFGS: 83 17:47:51 -633.030249 12.6198 BFGS: 84 17:47:51 -634.893396 12.8394 BFGS: 85 17:47:51 -636.717047 13.3928 BFGS: 86 17:47:51 -638.516388 14.4867 BFGS: 87 17:47:51 -640.268081 15.4937 BFGS: 88 17:47:51 -641.981316 16.4348 BFGS: 89 17:47:52 -643.648077 17.3103 BFGS: 90 17:47:53 -645.281431 18.1510 BFGS: 91 17:47:53 -646.885455 18.9702 BFGS: 92 17:47:53 -648.473354 19.7896 BFGS: 93 17:47:53 -650.051725 20.6248 BFGS: 94 17:47:53 -651.626540 21.4865 BFGS: 95 17:47:53 -653.198547 22.3794 BFGS: 96 17:47:54 -654.768156 23.3062 BFGS: 97 17:47:54 -656.336226 24.2651 BFGS: 98 17:47:55 -657.902276 25.2629 BFGS: 99 17:47:55 -659.467919 26.3032 BFGS: 100 17:47:56 -661.032927 27.3884 BFGS: 101 17:47:56 -662.593096 28.5009 BFGS: 102 17:47:56 -664.152942 29.6708 BFGS: 103 17:47:57 -665.706773 30.8510 BFGS: 104 17:47:58 -667.258368 32.1155 BFGS: 105 17:47:58 -668.794245 33.3199 BFGS: 106 17:47:58 -670.330653 34.6898 BFGS: 107 17:47:59 -671.831582 35.7695 BFGS: 108 17:47:59 -673.349182 37.3201 BFGS: 109 17:47:59 -674.802424 38.0290 BFGS: 110 17:48:00 -676.305580 39.5415 BFGS: 111 17:48:00 -677.799656 40.0553 BFGS: 112 17:48:00 -679.414905 40.9249 BFGS: 113 17:48:00 -681.130792 41.3412 BFGS: 114 17:48:01 -682.796221 41.5647 BFGS: 115 17:48:01 -684.766167 41.9307 BFGS: 116 17:48:02 -686.381998 42.9805 BFGS: 117 17:48:02 -689.977349 42.8788 BFGS: 118 17:48:02 -694.445902 41.2306 BFGS: 119 17:48:03 -699.733005 41.3507 BFGS: 120 17:48:03 -705.544015 38.7282 BFGS: 121 17:48:03 -711.230583 36.8024 BFGS: 122 17:48:03 -716.661969 35.0535 BFGS: 123 17:48:04 -720.665886 32.8593 BFGS: 124 17:48:04 -724.363686 30.6869 BFGS: 125 17:48:04 -728.016823 27.6929 BFGS: 126 17:48:04 -731.512497 25.4470 BFGS: 127 17:48:04 -734.610027 23.2854 BFGS: 128 17:48:05 -737.433264 21.8059 BFGS: 129 17:48:05 -740.125965 20.8453 BFGS: 130 17:48:05 -742.712863 20.2837 BFGS: 131 17:48:06 -745.191606 20.0797 BFGS: 132 17:48:06 -747.546190 20.1138 BFGS: 133 17:48:06 -749.776569 20.3288 BFGS: 134 17:48:06 -751.893113 20.6465 BFGS: 135 17:48:07 -753.911265 21.0232 BFGS: 136 17:48:07 -755.835030 21.4145 BFGS: 137 17:48:07 -757.673838 21.7841 BFGS: 138 17:48:07 -759.418221 22.1123 BFGS: 139 17:48:08 -761.074087 22.3674 BFGS: 140 17:48:08 -762.637985 22.5902 BFGS: 141 17:48:09 -764.131269 22.7315 BFGS: 142 17:48:09 -765.550183 22.8962 BFGS: 143 17:48:10 -766.924541 22.9517 BFGS: 144 17:48:10 -768.242374 23.0834 BFGS: 145 17:48:10 -769.535520 23.0704 BFGS: 146 17:48:11 -770.791506 23.1390 BFGS: 147 17:48:12 -772.032675 23.0666 BFGS: 148 17:48:12 -773.256513 23.0514 BFGS: 149 17:48:13 -774.471592 22.8893 BFGS: 150 17:48:13 -775.682940 22.7910 BFGS: 151 17:48:14 -776.889418 22.5451 BFGS: 152 17:48:14 -778.102347 22.3317 BFGS: 153 17:48:15 -779.315648 22.0022 BFGS: 154 17:48:16 -780.541627 21.6494 BFGS: 155 17:48:17 -781.772745 21.2220 BFGS: 156 17:48:17 -783.016573 20.7176 BFGS: 157 17:48:18 -784.250954 20.1776 BFGS: 158 17:48:18 -785.465797 19.5216 BFGS: 159 17:48:19 -786.654345 18.8720 BFGS: 160 17:48:19 -787.824476 18.0662 BFGS: 161 17:48:20 -788.965422 17.2996 BFGS: 162 17:48:21 -790.081952 16.3649 BFGS: 163 17:48:21 -791.163094 15.4925 BFGS: 164 17:48:22 -792.210789 14.7860 BFGS: 165 17:48:22 -793.219936 14.6367 BFGS: 166 17:48:23 -794.191761 14.4967 BFGS: 167 17:48:24 -795.128084 14.3388 BFGS: 168 17:48:24 -796.023026 14.2053 BFGS: 169 17:48:25 -796.888541 14.0681 BFGS: 170 17:48:25 -797.726741 13.9585 BFGS: 171 17:48:25 -798.550448 13.8507 BFGS: 172 17:48:27 -799.361189 13.7694 BFGS: 173 17:48:27 -800.166083 13.6864 BFGS: 174 17:48:28 -800.963626 13.6244 BFGS: 175 17:48:28 -801.758620 13.5551 BFGS: 176 17:48:29 -802.547517 13.5029 BFGS: 177 17:48:29 -803.333191 13.4407 BFGS: 178 17:48:29 -804.112429 13.3875 BFGS: 179 17:48:29 -804.886477 13.3295 BFGS: 180 17:48:29 -805.654172 13.2778 BFGS: 181 17:48:29 -806.414148 13.2214 BFGS: 182 17:48:30 -807.165273 13.1723 BFGS: 183 17:48:30 -807.908103 13.1170 BFGS: 184 17:48:31 -808.641579 13.0664 BFGS: 185 17:48:31 -809.365318 13.0142 BFGS: 186 17:48:32 -810.078690 12.9621 BFGS: 187 17:48:33 -810.781516 12.9082 BFGS: 188 17:48:33 -811.472721 12.8552 BFGS: 189 17:48:34 -812.151189 12.8017 BFGS: 190 17:48:34 -812.817545 12.7460 BFGS: 191 17:48:35 -813.470609 12.6912 BFGS: 192 17:48:35 -814.111491 12.6389 BFGS: 193 17:48:35 -814.739404 12.5830 BFGS: 194 17:48:36 -815.353415 12.5316 BFGS: 195 17:48:37 -815.952664 12.4748 BFGS: 196 17:48:38 -816.536366 12.4241 BFGS: 197 17:48:38 -817.106048 12.3671 BFGS: 198 17:48:38 -817.663245 12.3160 BFGS: 199 17:48:39 -818.205117 12.2609 BFGS: 200 17:48:39 -818.732693 12.2118 BFGS: 201 17:48:40 -819.252383 12.1535 BFGS: 202 17:48:41 -819.758540 12.1069 BFGS: 203 17:48:42 -820.258305 12.0513 BFGS: 204 17:48:42 -820.751345 12.0008 BFGS: 205 17:48:43 -821.239100 11.9458 BFGS: 206 17:48:43 -821.722618 11.9002 BFGS: 207 17:48:44 -822.196299 11.8474 BFGS: 208 17:48:45 -822.661852 11.8017 BFGS: 209 17:48:45 -823.114420 11.7514 BFGS: 210 17:48:46 -823.536721 11.7112 BFGS: 211 17:48:47 -823.948942 11.6711 BFGS: 212 17:48:47 -824.346523 11.6298 BFGS: 213 17:48:48 -824.771955 11.5838 BFGS: 214 17:48:48 -825.189999 11.5346 BFGS: 215 17:48:48 -825.590779 11.4900 BFGS: 216 17:48:49 -825.977607 11.4488 BFGS: 217 17:48:49 -826.352084 11.4086 BFGS: 218 17:48:49 -826.725935 11.3731 BFGS: 219 17:48:49 -827.101624 11.3344 BFGS: 220 17:48:50 -827.485330 11.3002 BFGS: 221 17:48:51 -827.886857 11.2652 BFGS: 222 17:48:52 -828.332233 11.2339 BFGS: 223 17:48:53 -828.857182 11.2065 BFGS: 224 17:48:54 -829.510878 11.1902 BFGS: 225 17:48:54 -830.319429 11.1830 BFGS: 226 17:48:55 -831.195798 11.1901 BFGS: 227 17:48:55 -832.055503 11.2071 BFGS: 228 17:48:56 -832.876441 11.2127 BFGS: 229 17:48:57 -833.678810 11.2266 BFGS: 230 17:48:57 -834.484605 11.2387 BFGS: 231 17:48:58 -835.310775 11.2623 BFGS: 232 17:48:58 -836.156465 11.2864 BFGS: 233 17:48:59 -837.025087 11.3194 BFGS: 234 17:49:00 -837.916447 11.3515 BFGS: 235 17:49:01 -838.835249 11.4128 BFGS: 236 17:49:02 -839.776127 11.5748 BFGS: 237 17:49:03 -840.743096 11.7390 BFGS: 238 17:49:03 -841.731399 11.9064 BFGS: 239 17:49:04 -842.744640 12.0766 BFGS: 240 17:49:05 -843.784129 12.2466 BFGS: 241 17:49:06 -844.843999 12.4179 BFGS: 242 17:49:07 -845.926502 12.5892 BFGS: 243 17:49:07 -847.030908 12.7612 BFGS: 244 17:49:08 -848.154662 12.9306 BFGS: 245 17:49:08 -849.296502 13.0982 BFGS: 246 17:49:09 -850.457242 13.2668 BFGS: 247 17:49:09 -851.633690 13.4312 BFGS: 248 17:49:10 -852.822480 13.5851 BFGS: 249 17:49:10 -854.020039 13.7372 BFGS: 250 17:49:10 -855.226020 13.8800 BFGS: 251 17:49:11 -856.431812 14.0095 BFGS: 252 17:49:11 -857.635161 14.1271 BFGS: 253 17:49:12 -858.829607 14.2343 BFGS: 254 17:49:13 -860.014933 14.3248 BFGS: 255 17:49:13 -861.180263 14.3993 BFGS: 256 17:49:14 -862.318340 14.4525 BFGS: 257 17:49:15 -863.442234 14.4918 BFGS: 258 17:49:15 -864.560659 14.5181 BFGS: 259 17:49:16 -865.668830 14.5321 BFGS: 260 17:49:16 -866.771420 14.5297 BFGS: 261 17:49:17 -867.866714 14.5178 BFGS: 262 17:49:18 -868.955117 14.4878 BFGS: 263 17:49:19 -870.038224 14.4485 BFGS: 264 17:49:19 -871.114250 14.3937 BFGS: 265 17:49:20 -872.180271 14.3330 BFGS: 266 17:49:20 -873.242824 14.2564 BFGS: 267 17:49:20 -874.295376 14.1751 BFGS: 268 17:49:21 -875.345678 14.0783 BFGS: 269 17:49:22 -876.385169 13.9833 BFGS: 270 17:49:23 -877.424352 13.8655 BFGS: 271 17:49:23 -878.453791 13.7542 BFGS: 272 17:49:24 -879.483375 13.6280 BFGS: 273 17:49:25 -880.506298 13.5059 BFGS: 274 17:49:25 -881.529515 13.3686 BFGS: 275 17:49:25 -882.550359 13.2365 BFGS: 276 17:49:26 -883.569621 13.0976 BFGS: 277 17:49:27 -884.589968 12.9603 BFGS: 278 17:49:27 -885.611387 12.8153 BFGS: 279 17:49:28 -886.634482 12.6702 BFGS: 280 17:49:28 -887.661705 12.5239 BFGS: 281 17:49:29 -888.692132 12.3790 BFGS: 282 17:49:30 -889.726336 12.2257 BFGS: 283 17:49:30 -890.762097 12.0731 BFGS: 284 17:49:31 -891.781176 11.9226 BFGS: 285 17:49:31 -892.785698 11.7744 BFGS: 286 17:49:32 -893.777639 11.6263 BFGS: 287 17:49:33 -894.754846 11.4803 BFGS: 288 17:49:33 -895.723881 11.3363 BFGS: 289 17:49:34 -896.682296 11.1948 BFGS: 290 17:49:34 -897.633780 11.0512 BFGS: 291 17:49:35 -898.576793 10.9089 BFGS: 292 17:49:35 -899.514822 10.7669 BFGS: 293 17:49:35 -900.448279 10.6237 BFGS: 294 17:49:35 -901.378220 10.4777 BFGS: 295 17:49:36 -902.305208 10.3323 BFGS: 296 17:49:37 -903.231380 10.1853 BFGS: 297 17:49:37 -904.161384 10.0326 BFGS: 298 17:49:38 -905.090031 10.1450 BFGS: 299 17:49:39 -906.021767 10.2558 BFGS: 300 17:49:39 -906.937508 10.4115 BFGS: 301 17:49:40 -907.865846 10.5311 BFGS: 302 17:49:40 -908.795848 10.6468 BFGS: 303 17:49:41 -909.729790 10.7673 BFGS: 304 17:49:41 -910.670553 10.8797 BFGS: 305 17:49:42 -911.625327 11.0014 BFGS: 306 17:49:42 -912.591006 11.1179 BFGS: 307 17:49:43 -913.578261 11.2427 BFGS: 308 17:49:43 -914.583872 11.3586 BFGS: 309 17:49:44 -915.551955 11.4848 BFGS: 310 17:49:44 -916.476602 11.5945 BFGS: 311 17:49:45 -917.360221 11.7087 BFGS: 312 17:49:46 -918.200440 11.8027 BFGS: 313 17:49:47 -919.007391 11.9022 BFGS: 314 17:49:47 -919.783254 11.9795 BFGS: 315 17:49:48 -920.538491 12.0642 BFGS: 316 17:49:48 -921.274720 12.1292 BFGS: 317 17:49:49 -922.002535 12.2009 BFGS: 318 17:49:49 -922.720023 12.2586 BFGS: 319 17:49:50 -923.435802 12.3168 BFGS: 320 17:49:51 -924.145920 12.3708 BFGS: 321 17:49:52 -924.851677 12.4155 BFGS: 322 17:49:53 -925.553846 12.4634 BFGS: 323 17:49:53 -926.253170 12.4975 BFGS: 324 17:49:53 -926.950273 12.5386 BFGS: 325 17:49:54 -927.643113 12.5643 BFGS: 326 17:49:54 -928.333106 12.5965 BFGS: 327 17:49:55 -929.016830 12.6156 BFGS: 328 17:49:56 -929.701574 12.6345 BFGS: 329 17:49:57 -930.376040 12.6449 BFGS: 330 17:49:57 -931.052494 12.6532 BFGS: 331 17:49:58 -931.709004 12.6547 BFGS: 332 17:49:58 -932.368654 12.6521 BFGS: 333 17:50:00 -933.012296 12.6387 BFGS: 334 17:50:01 -933.668037 12.6234 BFGS: 335 17:50:02 -934.306356 12.6053 BFGS: 336 17:50:03 -934.949146 12.5753 BFGS: 337 17:50:03 -935.580582 12.5405 BFGS: 338 17:50:04 -936.211270 12.5036 BFGS: 339 17:50:05 -936.834185 12.4523 BFGS: 340 17:50:05 -937.452403 12.4036 BFGS: 341 17:50:06 -938.074647 12.3397 BFGS: 342 17:50:07 -938.687390 12.2849 BFGS: 343 17:50:07 -939.335945 12.2009 BFGS: 344 17:50:08 -939.959612 12.1315 BFGS: 345 17:50:09 -940.618672 12.0422 BFGS: 346 17:50:09 -941.258632 11.9581 BFGS: 347 17:50:10 -941.900561 11.8761 BFGS: 348 17:50:11 -942.542985 11.7867 BFGS: 349 17:50:12 -943.191443 11.6947 BFGS: 350 17:50:13 -943.836926 11.5982 BFGS: 351 17:50:14 -944.503794 11.4982 BFGS: 352 17:50:14 -945.152349 11.5562 BFGS: 353 17:50:14 -945.782749 11.6646 BFGS: 354 17:50:15 -946.434727 11.7685 BFGS: 355 17:50:16 -947.113637 11.8664 BFGS: 356 17:50:16 -947.809850 11.9630 BFGS: 357 17:50:17 -948.522010 12.0543 BFGS: 358 17:50:17 -949.247895 12.1445 BFGS: 359 17:50:18 -949.987547 12.2313 BFGS: 360 17:50:19 -950.742396 12.3160 BFGS: 361 17:50:20 -951.513262 12.3964 BFGS: 362 17:50:20 -952.299483 12.4742 BFGS: 363 17:50:21 -953.105140 12.5460 BFGS: 364 17:50:21 -953.926197 12.6399 BFGS: 365 17:50:22 -954.765787 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-1311.876314 15.9851 BFGS: 667 17:54:11 -1312.924197 15.7601 BFGS: 668 17:54:12 -1313.978495 15.5223 BFGS: 669 17:54:12 -1315.068747 15.1287 BFGS: 670 17:54:13 -1316.193252 14.7588 BFGS: 671 17:54:14 -1317.416308 14.0545 BFGS: 672 17:54:14 -1318.730226 13.6682 BFGS: 673 17:54:15 -1320.158563 13.3560 BFGS: 674 17:54:15 -1321.807174 12.9408 BFGS: 675 17:54:15 -1323.310763 13.2441 BFGS: 676 17:54:16 -1324.943854 14.3081 BFGS: 677 17:54:16 -1326.386917 14.2859 BFGS: 678 17:54:16 -1327.837309 14.7983 BFGS: 679 17:54:16 -1329.224750 14.3886 BFGS: 680 17:54:16 -1330.649288 14.5714 BFGS: 681 17:54:18 -1332.100738 14.5831 BFGS: 682 17:54:19 -1333.623048 14.5185 BFGS: 683 17:54:20 -1335.236976 14.3030 BFGS: 684 17:54:21 -1336.983007 13.9429 BFGS: 685 17:54:22 -1338.850215 13.4343 BFGS: 686 17:54:23 -1341.058533 12.6462 BFGS: 687 17:54:24 -1343.395824 11.9879 BFGS: 688 17:54:25 -1345.580571 12.9316 BFGS: 689 17:54:26 -1347.567075 14.4564 BFGS: 690 17:54:27 -1349.273096 15.2122 BFGS: 691 17:54:28 -1350.354039 15.7309 BFGS: 692 17:54:29 -1351.457398 15.8946 BFGS: 693 17:54:30 -1352.506949 15.9288 BFGS: 694 17:54:31 -1353.596541 15.8631 BFGS: 695 17:54:32 -1354.713410 15.6588 BFGS: 696 17:54:33 -1355.874343 15.3841 BFGS: 697 17:54:34 -1357.093724 14.9934 BFGS: 698 17:54:35 -1358.340234 15.7760 BFGS: 699 17:54:36 -1359.612997 16.6053 BFGS: 700 17:54:37 -1360.828938 17.4531 BFGS: 701 17:54:37 -1362.021132 18.1165 BFGS: 702 17:54:38 -1363.175080 18.7950 BFGS: 703 17:54:38 -1364.335892 19.2530 BFGS: 704 17:54:39 -1365.464889 19.6891 BFGS: 705 17:54:39 -1366.636224 19.8851 BFGS: 706 17:54:40 -1367.784888 20.0164 BFGS: 707 17:54:42 -1369.001969 19.8638 BFGS: 708 17:54:42 -1370.186369 19.6136 BFGS: 709 17:54:43 -1371.262456 19.1304 BFGS: 710 17:54:44 -1372.211162 18.6107 BFGS: 711 17:54:45 -1373.061740 17.9939 BFGS: 712 17:54:47 -1373.837172 17.3438 BFGS: 713 17:54:47 -1374.537058 16.6778 BFGS: 714 17:54:49 -1375.180255 15.9716 BFGS: 715 17:54:50 -1375.757341 15.3079 BFGS: 716 17:54:51 -1376.291105 14.5817 BFGS: 717 17:54:51 -1376.769894 13.9388 BFGS: 718 17:54:52 -1377.217219 13.2150 BFGS: 719 17:54:52 -1377.623779 12.5933 BFGS: 720 17:54:53 -1378.014311 11.8829 BFGS: 721 17:54:53 -1378.384348 11.2626 BFGS: 722 17:54:54 -1378.758602 10.5661 BFGS: 723 17:54:56 -1379.139919 10.4749 BFGS: 724 17:54:56 -1379.556779 10.5336 BFGS: 725 17:54:57 -1380.020891 10.5576 BFGS: 726 17:54:58 -1380.575749 10.3759 BFGS: 727 17:54:59 -1381.263540 10.0441 BFGS: 728 17:55:00 -1382.207950 9.1968 BFGS: 729 17:55:01 -1383.334106 7.8753 BFGS: 730 17:55:02 -1384.314878 7.0408 BFGS: 731 17:55:03 -1384.962753 7.8334 BFGS: 732 17:55:05 -1385.567865 7.6067 BFGS: 733 17:55:06 -1386.155815 7.8512 BFGS: 734 17:55:08 -1386.728508 8.1848 BFGS: 735 17:55:08 -1387.291445 8.2091 BFGS: 736 17:55:09 -1387.848888 8.2314 BFGS: 737 17:55:11 -1388.418146 7.8926 BFGS: 738 17:55:12 -1389.028308 7.3863 BFGS: 739 17:55:13 -1389.688919 6.6657 BFGS: 740 17:55:13 -1390.219174 6.5109 BFGS: 741 17:55:14 -1390.655438 5.9326 BFGS: 742 17:55:14 -1391.058243 5.5450 BFGS: 743 17:55:14 -1391.406660 4.9853 BFGS: 744 17:55:14 -1391.720279 4.4924 BFGS: 745 17:55:14 -1391.996970 4.7094 BFGS: 746 17:55:14 -1392.254121 4.8828 BFGS: 747 17:55:14 -1392.495334 5.0582 BFGS: 748 17:55:14 -1392.731686 5.1782 BFGS: 749 17:55:15 -1392.967868 5.2869 BFGS: 750 17:55:15 -1393.208740 5.3631 BFGS: 751 17:55:17 -1393.454254 5.4157 BFGS: 752 17:55:18 -1393.704754 5.4369 BFGS: 753 17:55:19 -1393.956785 5.4249 BFGS: 754 17:55:19 -1394.205470 5.3679 BFGS: 755 17:55:20 -1394.437534 5.2672 BFGS: 756 17:55:21 -1394.632217 5.1146 BFGS: 757 17:55:21 -1394.803516 4.8896 BFGS: 758 17:55:22 -1394.964229 5.1502 BFGS: 759 17:55:23 -1395.093423 5.2485 BFGS: 760 17:55:24 -1395.281082 5.1959 BFGS: 761 17:55:25 -1395.449271 4.8283 BFGS: 762 17:55:26 -1395.612661 4.6413 BFGS: 763 17:55:27 -1395.780093 4.4403 BFGS: 764 17:55:28 -1395.952417 4.3725 BFGS: 765 17:55:29 -1396.131140 4.3419 BFGS: 766 17:55:30 -1396.314639 4.3577 BFGS: 767 17:55:31 -1396.496277 4.3938 BFGS: 768 17:55:33 -1396.674585 4.4522 BFGS: 769 17:55:34 -1396.848473 4.5009 BFGS: 770 17:55:35 -1397.018900 4.5608 BFGS: 771 17:55:35 -1397.184556 4.6422 BFGS: 772 17:55:36 -1397.346324 4.7224 BFGS: 773 17:55:37 -1397.511730 4.8480 BFGS: 774 17:55:38 -1397.676350 4.9045 BFGS: 775 17:55:39 -1397.851949 5.0265 BFGS: 776 17:55:40 -1398.118717 5.0209 BFGS: 777 17:55:41 -1398.324045 5.4283 BFGS: 778 17:55:42 -1398.521866 5.1229 BFGS: 779 17:55:42 -1398.694961 6.2550 BFGS: 780 17:55:43 -1398.837517 6.0380 BFGS: 781 17:55:45 -1398.930499 5.9205 BFGS: 782 17:55:46 -1399.003272 6.2025 BFGS: 783 17:55:48 -1399.055987 5.9203 BFGS: 784 17:55:48 -1399.119044 6.2350 BFGS: 785 17:55:49 -1399.182071 6.1920 BFGS: 786 17:55:50 -1399.249345 5.9980 BFGS: 787 17:55:51 -1399.293069 6.2722 BFGS: 788 17:55:52 -1399.372229 6.3844 BFGS: 789 17:55:53 -1399.450415 6.4191 BFGS: 790 17:55:54 -1399.539723 6.6367 BFGS: 791 17:55:55 -1399.609119 6.6636 BFGS: 792 17:55:55 -1399.711163 6.8192 BFGS: 793 17:55:57 -1399.845445 6.8255 BFGS: 794 17:55:58 -1400.049822 6.7599 BFGS: 795 17:55:59 -1400.341770 6.1284 BFGS: 796 17:56:01 -1400.740101 5.1279 BFGS: 797 17:56:02 -1401.190407 4.9261 BFGS: 798 17:56:03 -1401.558029 5.9480 BFGS: 799 17:56:04 -1401.751331 6.1513 BFGS: 800 17:56:05 -1401.924962 5.9779 BFGS: 801 17:56:06 -1402.049520 5.7178 BFGS: 802 17:56:07 -1402.158197 5.2582 BFGS: 803 17:56:08 -1402.226376 4.8612 BFGS: 804 17:56:09 -1402.279627 4.4946 BFGS: 805 17:56:10 -1402.361201 4.1821 BFGS: 806 17:56:11 -1402.451512 4.0755 BFGS: 807 17:56:13 -1402.559993 4.3542 BFGS: 808 17:56:13 -1402.660516 4.6401 BFGS: 809 17:56:14 -1402.754942 4.8956 BFGS: 810 17:56:15 -1402.844213 5.0887 BFGS: 811 17:56:17 -1402.931171 5.2417 BFGS: 812 17:56:18 -1403.023665 5.3298 BFGS: 813 17:56:19 -1403.132509 5.3875 BFGS: 814 17:56:20 -1403.260599 5.4003 BFGS: 815 17:56:20 -1403.412254 5.3856 BFGS: 816 17:56:22 -1403.590000 5.3526 BFGS: 817 17:56:23 -1403.797404 5.3037 BFGS: 818 17:56:23 -1404.037841 5.2443 BFGS: 819 17:56:24 -1404.314376 5.1846 BFGS: 820 17:56:25 -1404.629187 5.1319 BFGS: 821 17:56:26 -1404.985955 5.0840 BFGS: 822 17:56:27 -1405.383828 5.0518 BFGS: 823 17:56:28 -1405.826407 5.0320 BFGS: 824 17:56:28 -1406.310392 5.0225 BFGS: 825 17:56:29 -1406.836710 5.0288 BFGS: 826 17:56:29 -1407.398119 5.0429 BFGS: 827 17:56:30 -1407.994628 5.0745 BFGS: 828 17:56:31 -1408.613180 5.1190 BFGS: 829 17:56:32 -1409.252345 5.1678 BFGS: 830 17:56:32 -1409.892727 5.2270 BFGS: 831 17:56:34 -1410.529662 5.3252 BFGS: 832 17:56:35 -1411.142969 5.4768 BFGS: 833 17:56:35 -1411.736205 5.7010 BFGS: 834 17:56:37 -1412.274416 6.0221 BFGS: 835 17:56:38 -1412.790030 6.4783 BFGS: 836 17:56:40 -1413.213038 6.9815 BFGS: 837 17:56:41 -1413.590268 7.5588 BFGS: 838 17:56:41 -1413.932379 8.1381 BFGS: 839 17:56:42 -1414.199800 8.4646 BFGS: 840 17:56:43 -1414.466600 8.8061 BFGS: 841 17:56:44 -1414.674203 8.6871 BFGS: 842 17:56:45 -1414.894436 8.6333 BFGS: 843 17:56:46 -1415.084543 8.2448 BFGS: 844 17:56:46 -1415.264419 7.7408 BFGS: 845 17:56:47 -1415.433393 7.1501 BFGS: 846 17:56:49 -1415.572559 6.3718 BFGS: 847 17:56:50 -1415.698548 5.6439 BFGS: 848 17:56:51 -1415.787336 4.8182 BFGS: 849 17:56:51 -1415.851336 3.9632 BFGS: 850 17:56:52 -1415.874077 4.0098 BFGS: 851 17:56:53 -1415.893658 4.2431 BFGS: 852 17:56:54 -1415.912961 4.1653 BFGS: 853 17:56:55 -1415.932361 4.0587 BFGS: 854 17:56:55 -1415.951900 4.2530 BFGS: 855 17:56:56 -1415.975895 4.4949 BFGS: 856 17:56:58 -1415.996377 4.1565 BFGS: 857 17:56:58 -1416.018721 4.4085 BFGS: 858 17:56:59 -1416.057082 4.7114 BFGS: 859 17:57:01 -1416.125112 5.1560 BFGS: 860 17:57:02 -1416.233400 5.0846 BFGS: 861 17:57:03 -1416.352439 4.8618 BFGS: 862 17:57:04 -1416.493403 4.7757 BFGS: 863 17:57:05 -1416.666957 4.7536 BFGS: 864 17:57:06 -1416.885171 4.7160 BFGS: 865 17:57:06 -1417.109878 4.7030 BFGS: 866 17:57:07 -1417.329753 5.0144 BFGS: 867 17:57:09 -1417.578195 5.4354 BFGS: 868 17:57:10 -1417.855776 5.4178 BFGS: 869 17:57:11 -1418.133893 5.3100 BFGS: 870 17:57:11 -1418.445878 4.6996 BFGS: 871 17:57:12 -1418.782888 4.1049 BFGS: 872 17:57:12 -1419.132440 3.4456 BFGS: 873 17:57:13 -1419.457765 3.0548 BFGS: 874 17:57:14 -1419.748902 2.9594 BFGS: 875 17:57:16 -1420.020794 2.9813 BFGS: 876 17:57:17 -1420.291775 2.9713 BFGS: 877 17:57:18 -1420.556419 2.8787 BFGS: 878 17:57:19 -1420.819144 2.6872 BFGS: 879 17:57:19 -1421.068384 2.3926 BFGS: 880 17:57:20 -1421.298060 1.9711 BFGS: 881 17:57:20 -1421.491217 1.5640 BFGS: 882 17:57:21 -1421.580643 1.2417 BFGS: 883 17:57:21 -1421.625962 1.2013 BFGS: 884 17:57:23 -1421.675257 1.1879 BFGS: 885 17:57:24 -1421.690458 1.3453 BFGS: 886 17:57:25 -1421.702154 1.4661 BFGS: 887 17:57:26 -1421.712859 1.4619 BFGS: 888 17:57:27 -1421.720823 1.3839 BFGS: 889 17:57:28 -1421.725215 1.4249 BFGS: 890 17:57:28 -1421.727829 1.3362 BFGS: 891 17:57:29 -1421.729962 1.2720 BFGS: 892 17:57:30 -1421.731609 1.1977 BFGS: 893 17:57:31 -1421.732999 1.1333 BFGS: 894 17:57:32 -1421.734160 1.1019 BFGS: 895 17:57:33 -1421.735676 1.1236 BFGS: 896 17:57:34 -1421.738317 1.1793 BFGS: 897 17:57:35 -1421.743917 1.2406 BFGS: 898 17:57:37 -1421.756407 1.2657 BFGS: 899 17:57:37 -1421.782681 1.4764 BFGS: 900 17:57:39 -1421.828101 1.7033 BFGS: 901 17:57:39 -1421.880862 1.7196 BFGS: 902 17:57:41 -1421.939035 1.5646 BFGS: 903 17:57:42 -1421.997782 1.2275 BFGS: 904 17:57:43 -1422.044374 0.8385 BFGS: 905 17:57:44 -1422.057653 0.5558 BFGS: 906 17:57:46 -1422.059806 0.5453 BFGS: 907 17:57:47 -1422.060815 0.5292 BFGS: 908 17:57:48 -1422.061118 0.5450 BFGS: 909 17:57:49 -1422.061362 0.5877 BFGS: 910 17:57:50 -1422.061382 0.6047 BFGS: 911 17:57:52 -1422.061397 0.6154 BFGS: 912 17:57:54 -1422.061404 0.6161 BFGS: 913 17:57:55 -1422.061457 0.6243 BFGS: 914 17:57:56 -1422.061528 0.6243 BFGS: 915 17:57:57 -1422.062008 0.6269 BFGS: 916 17:57:58 -1422.063279 0.6521 BFGS: 917 17:58:00 -1422.066185 0.6897 BFGS: 918 17:58:01 -1422.073621 0.7708 BFGS: 919 17:58:02 -1422.090996 0.8730 BFGS: 920 17:58:03 -1422.123241 0.9545 BFGS: 921 17:58:04 -1422.164645 0.9071 BFGS: 922 17:58:05 -1422.217081 0.6789 BFGS: 923 17:58:05 -1422.249337 0.3225 BFGS: 924 17:58:06 -1422.255363 0.1345 BFGS: 925 17:58:08 -1422.256044 0.0697 BFGS: 926 17:58:09 -1422.256146 0.0172 BFGS: 927 17:58:10 -1422.256164 0.0060 BFGS: 928 17:58:11 -1422.256166 0.0022 BFGS: 929 17:58:12 -1422.256166 0.0012 BFGS: 930 17:58:13 -1422.256166 0.0003 BFGS: 931 17:58:14 -1422.256166 0.0001 BFGS: 932 17:58:15 -1422.256166 0.0000 BFGS: 933 17:58:15 -1422.256166 0.0000 BFGS: 934 17:58:16 -1422.256166 0.0000 BFGS: 935 17:58:16 -1422.256166 0.0000 BFGS: 936 17:58:17 -1422.256166 0.0000 BFGS: 937 17:58:18 -1422.256166 0.0000 BFGS: 938 17:58:18 -1422.256166 0.0000 BFGS: 939 17:58:19 -1422.256166 0.0000 BFGS: 940 17:58:20 -1422.256166 0.0000 BFGS: 941 17:58:21 -1422.256166 0.0000 BFGS: 942 17:58:22 -1422.256166 0.0000 BFGS: 943 17:58:23 -1422.256166 0.0000 BFGS: 944 17:58:23 -1422.256166 0.0000 Minimization converged after 944 steps. Maximum force component: 7.972415707203228e-09 eV/Angstrom Maximum stress component: 4.068280865889133e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.71693734e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.74483504e-01 6.40793935e-01 7.02038099e-01] [5.25516496e-01 1.40793935e-01 7.97961901e-01] [5.25516496e-01 3.59206065e-01 2.97961901e-01] [4.74483504e-01 8.59206065e-01 2.02038099e-01] [2.61066564e-01 9.43220254e-01 5.37882329e-01] [7.38933436e-01 4.43220254e-01 9.62117671e-01] [7.38933436e-01 5.67797463e-02 4.62117671e-01] [2.61066564e-01 5.56779746e-01 3.78823293e-02] [6.34113912e-01 7.25640499e-01 6.54722528e-01] [3.65886088e-01 2.25640499e-01 8.45277472e-01] [3.65886088e-01 2.74359501e-01 3.45277472e-01] [6.34113912e-01 7.74359501e-01 1.54722528e-01] [2.15230959e-01 3.57429334e-01 1.56069594e-01] [7.84769041e-01 8.57429334e-01 3.43930406e-01] [7.84769041e-01 6.42570666e-01 8.43930406e-01] [2.15230959e-01 1.42570666e-01 6.56069594e-01] [5.25643217e-01 5.70937815e-02 5.71529611e-01] [4.74356783e-01 5.57093781e-01 9.28470389e-01] [4.74356783e-01 9.42906219e-01 4.28470389e-01] [5.25643217e-01 4.42906219e-01 7.15296109e-02] [4.26582717e-01 1.84421986e-01 5.19649010e-01] [5.73417283e-01 6.84421986e-01 9.80350990e-01] [5.73417283e-01 8.15578014e-01 4.80350990e-01] [4.26582717e-01 3.15578014e-01 1.96490098e-02] [5.69743668e-01 5.77231460e-01 1.97047688e-01] [4.30256332e-01 7.72314600e-02 3.02952312e-01] [4.30256332e-01 4.22768540e-01 8.02952312e-01] [5.69743668e-01 9.22768540e-01 6.97047688e-01] [2.57573215e-02 7.06734453e-01 2.04558180e-01] [9.74242679e-01 2.06734453e-01 2.95441820e-01] [9.74242679e-01 2.93265547e-01 7.95441820e-01] [2.57573215e-02 7.93265547e-01 7.04558180e-01] [2.38340330e-01 9.87332397e-01 9.07294238e-01] [7.61659670e-01 4.87332397e-01 5.92705762e-01] [7.61659670e-01 1.26676027e-02 9.27057618e-02] [2.38340330e-01 5.12667603e-01 4.07294238e-01] [6.72604767e-01 2.07530289e-01 8.95626725e-01] [3.27395233e-01 7.07530289e-01 6.04373275e-01] [3.27395233e-01 7.92469711e-01 1.04373275e-01] [6.72604767e-01 2.92469711e-01 3.95626725e-01] [7.78490994e-01 6.07592250e-01 1.95322974e-01] [2.21509006e-01 1.07592250e-01 3.04677026e-01] [2.21509006e-01 3.92407750e-01 8.04677026e-01] [7.78490994e-01 8.92407750e-01 6.95322974e-01]] cellpar = Cell([[7.664264572059967, 7.000426150323315e-17, 3.096985943569719], [3.272284881048982e-17, 6.247730123384245, -2.8150469759819545e-17], [2.2503215298025467, -4.113210016797871e-17, 4.546703614375968]]) 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] [-1.89699591e-09 -2.10372967e-09 1.77793791e-09] [ 1.89699591e-09 -2.10372967e-09 -1.77793791e-09] [ 1.89699591e-09 2.10372967e-09 -1.77793791e-09] [-1.89699591e-09 2.10372967e-09 1.77793791e-09] [ 7.97241571e-09 3.03222193e-09 -2.76218391e-09] [-7.97241571e-09 3.03222193e-09 2.76218391e-09] [-7.97241571e-09 -3.03222193e-09 2.76218391e-09] [ 7.97241571e-09 -3.03222193e-09 -2.76218391e-09] [ 3.03024658e-09 5.05967449e-09 -1.40321143e-09] [-3.03024658e-09 5.05967449e-09 1.40321143e-09] [-3.03024658e-09 -5.05967449e-09 1.40321143e-09] [ 3.03024658e-09 -5.05967449e-09 -1.40321143e-09] [-3.74387679e-10 -3.56889265e-09 -4.75883655e-09] [ 3.74387679e-10 -3.56889265e-09 4.75883655e-09] [ 3.74387679e-10 3.56889265e-09 4.75883655e-09] [-3.74387679e-10 3.56889265e-09 -4.75883655e-09] [-4.33966726e-09 -9.90667121e-10 2.43167376e-09] [ 4.33966726e-09 -9.90667121e-10 -2.43167376e-09] [ 4.33966726e-09 9.90667121e-10 -2.43167376e-09] [-4.33966726e-09 9.90667121e-10 2.43167376e-09] [ 1.22847609e-09 -2.49302829e-09 1.25253504e-09] [-1.22847609e-09 -2.49302829e-09 -1.25253504e-09] [-1.22847609e-09 2.49302829e-09 -1.25253504e-09] [ 1.22847609e-09 2.49302829e-09 1.25253504e-09] [ 2.09112739e-09 -5.34724371e-09 -4.87430835e-10] [-2.09112739e-09 -5.34724371e-09 4.87430835e-10] [-2.09112739e-09 5.34724371e-09 4.87430835e-10] [ 2.09112739e-09 5.34724371e-09 -4.87430835e-10] [-3.72440322e-09 1.61325429e-09 2.65544357e-09] [ 3.72440322e-09 1.61325429e-09 -2.65544357e-09] [ 3.72440322e-09 -1.61325429e-09 -2.65544357e-09] [-3.72440322e-09 -1.61325429e-09 2.65544357e-09] [ 1.82796765e-09 -3.68588147e-09 -3.48804456e-11] [-1.82796765e-09 -3.68588147e-09 3.48804456e-11] [-1.82796765e-09 3.68588147e-09 3.48804456e-11] [ 1.82796765e-09 3.68588147e-09 -3.48804456e-11] [ 1.33222932e-09 -1.40895909e-09 2.68832795e-09] [-1.33222932e-09 -1.40895909e-09 -2.68832795e-09] [-1.33222932e-09 1.40895909e-09 -2.68832795e-09] [ 1.33222932e-09 1.40895909e-09 2.68832795e-09] [-1.25314448e-11 -3.78095349e-09 -2.04591407e-09] [ 1.25314448e-11 -3.78095349e-09 2.04591407e-09] [ 1.25314448e-11 3.78095349e-09 2.04591407e-09] [-1.25314448e-11 3.78095349e-09 -2.04591407e-09]] stress = [ 4.95802692e-11 4.06828087e-10 3.05449828e-11 8.95204221e-28 -2.67159569e-10 1.92925692e-27] energy per atom = -29.630336799296952 =============================================== 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.