element(s): ['H', 'O', 'Si'] AFLOW prototype label: A2B3C2_hR28_148_cf_2f_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4750917', '1.6358027', '0.22918938', '0.32394144', '0.25648521', '0.091036313', '0.88244606', '0.30142078', '0.23113967', '0.54293343', '0.25342622', '0.43540282', '0.80780354', '0.34192885', '0.2340613', '0.74798597'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.22918938] [0.84649602 0.52754313 0.40998919] [0.94292282 0.81556453 0.35849796] [0.75454869 0.69107399 0.49887753] [0. 0. 0.32394144] [0.90060348 0.6933394 0.44132537]] spacegroup = 148 cell = [[9.4751, 0, 0], [-4.73755, 8.2056773033979, 0], [0, 0, 15.4994]] ========================================= Step Time Energy fmax BFGS: 0 11:09:50 -347.757822 29.4276 BFGS: 1 11:09:52 -387.204928 16.5780 BFGS: 2 11:09:53 -412.850863 11.6270 BFGS: 3 11:09:54 -428.275386 7.5716 BFGS: 4 11:09:55 -432.433959 9.7283 BFGS: 5 11:09:56 -437.329928 4.0701 BFGS: 6 11:09:56 -436.408133 6.6009 BFGS: 7 11:09:56 -437.932799 2.0629 BFGS: 8 11:09:56 -436.723751 8.5791 BFGS: 9 11:09:56 -438.287521 1.2006 BFGS: 10 11:09:56 -438.406044 1.0534 BFGS: 11 11:09:56 -438.665236 1.1082 BFGS: 12 11:09:57 -438.934209 1.8753 BFGS: 13 11:09:57 -439.210905 2.6008 BFGS: 14 11:09:57 -439.483385 3.3940 BFGS: 15 11:09:57 -439.728133 4.3057 BFGS: 16 11:09:57 -439.941330 5.1496 BFGS: 17 11:09:57 -440.342971 4.7233 BFGS: 18 11:09:57 -440.752778 4.2639 BFGS: 19 11:09:58 -441.161430 3.8379 BFGS: 20 11:09:58 -441.571579 3.4333 BFGS: 21 11:09:58 -441.984131 3.0579 BFGS: 22 11:09:58 -442.400853 2.7098 BFGS: 23 11:09:58 -442.823137 2.3910 BFGS: 24 11:09:58 -443.252569 2.1003 BFGS: 25 11:09:58 -443.690561 1.8378 BFGS: 26 11:09:59 -444.138557 1.6026 BFGS: 27 11:09:59 -444.597943 1.5002 BFGS: 28 11:09:59 -445.070128 1.5063 BFGS: 29 11:09:59 -445.556530 1.5152 BFGS: 30 11:09:59 -446.058617 1.5263 BFGS: 31 11:10:00 -446.577916 1.5658 BFGS: 32 11:10:00 -447.116041 1.6258 BFGS: 33 11:10:00 -447.674707 1.6822 BFGS: 34 11:10:00 -448.255759 1.7350 BFGS: 35 11:10:00 -448.861190 1.7843 BFGS: 36 11:10:00 -449.493176 1.8305 BFGS: 37 11:10:00 -450.154260 1.8738 BFGS: 38 11:10:00 -450.846846 1.9148 BFGS: 39 11:10:01 -451.573777 1.9535 BFGS: 40 11:10:01 -452.338376 1.9917 BFGS: 41 11:10:01 -453.144329 2.0296 BFGS: 42 11:10:01 -453.996080 2.0666 BFGS: 43 11:10:02 -454.899175 2.1064 BFGS: 44 11:10:03 -455.856902 2.1441 BFGS: 45 11:10:03 -456.875534 2.1875 BFGS: 46 11:10:04 -457.960850 2.2307 BFGS: 47 11:10:05 -459.120031 2.3558 BFGS: 48 11:10:07 -460.360850 2.6485 BFGS: 49 11:10:09 -461.692851 2.9601 BFGS: 50 11:10:10 -463.126057 3.3024 BFGS: 51 11:10:12 -464.672393 3.6589 BFGS: 52 11:10:13 -466.344558 4.0371 BFGS: 53 11:10:15 -468.158410 4.4344 BFGS: 54 11:10:16 -470.130225 4.8493 BFGS: 55 11:10:18 -472.281206 5.2795 BFGS: 56 11:10:20 -474.624419 5.7199 BFGS: 57 11:10:20 -477.160235 6.1646 BFGS: 58 11:10:21 -479.907092 6.6147 BFGS: 59 11:10:22 -482.892610 7.0493 BFGS: 60 11:10:23 -486.130683 7.4660 BFGS: 61 11:10:24 -489.647388 7.8584 BFGS: 62 11:10:25 -493.455001 8.2094 BFGS: 63 11:10:25 -497.589267 8.5120 BFGS: 64 11:10:26 -502.067155 8.7413 BFGS: 65 11:10:28 -506.930650 8.8830 BFGS: 66 11:10:28 -512.149407 8.8761 BFGS: 67 11:10:29 -517.754348 8.7111 BFGS: 68 11:10:29 -523.752262 8.3477 BFGS: 69 11:10:30 -530.177467 7.7812 BFGS: 70 11:10:30 -536.747580 6.9688 BFGS: 71 11:10:31 -542.794881 5.8760 BFGS: 72 11:10:32 -548.383545 5.6080 BFGS: 73 11:10:32 -553.570862 5.4546 BFGS: 74 11:10:33 -557.364449 4.9921 BFGS: 75 11:10:33 -563.054860 4.8678 BFGS: 76 11:10:33 -569.039334 4.6787 BFGS: 77 11:10:33 -575.333050 4.3187 BFGS: 78 11:10:33 -581.929483 4.7032 BFGS: 79 11:10:33 -588.818479 6.2912 BFGS: 80 11:10:33 -593.667486 7.9921 BFGS: 81 11:10:33 -596.537477 9.9682 BFGS: 82 11:10:33 -598.605887 11.3958 BFGS: 83 11:10:33 -600.281372 12.2382 BFGS: 84 11:10:34 -601.922515 13.0506 BFGS: 85 11:10:34 -603.588108 13.7705 BFGS: 86 11:10:34 -605.271680 14.4180 BFGS: 87 11:10:34 -606.970224 14.9961 BFGS: 88 11:10:34 -608.685079 15.4857 BFGS: 89 11:10:34 -610.414265 15.9001 BFGS: 90 11:10:34 -612.169273 16.1783 BFGS: 91 11:10:34 -613.941547 16.3815 BFGS: 92 11:10:34 -615.767392 16.3980 BFGS: 93 11:10:34 -617.628463 16.3822 BFGS: 94 11:10:34 -619.609347 16.0771 BFGS: 95 11:10:34 -621.639174 15.8682 BFGS: 96 11:10:34 -623.868762 15.2380 BFGS: 97 11:10:34 -626.135457 14.8270 BFGS: 98 11:10:34 -628.533585 14.1560 BFGS: 99 11:10:34 -630.923752 13.4212 BFGS: 100 11:10:35 -633.256260 12.6339 BFGS: 101 11:10:35 -635.594817 11.8184 BFGS: 102 11:10:35 -637.914242 10.7838 BFGS: 103 11:10:35 -639.562933 10.6389 BFGS: 104 11:10:35 -642.354052 10.2635 BFGS: 105 11:10:35 -645.264470 10.0078 BFGS: 106 11:10:35 -648.390987 9.8804 BFGS: 107 11:10:35 -651.842608 9.9348 BFGS: 108 11:10:35 -655.765404 10.2366 BFGS: 109 11:10:35 -660.365977 10.8414 BFGS: 110 11:10:35 -665.876292 12.7550 BFGS: 111 11:10:35 -672.519210 15.3184 BFGS: 112 11:10:35 -680.277373 17.7748 BFGS: 113 11:10:35 -688.385888 19.2732 BFGS: 114 11:10:36 -695.126453 19.1813 BFGS: 115 11:10:36 -700.037097 17.3337 BFGS: 116 11:10:36 -704.293454 14.8758 BFGS: 117 11:10:36 -708.592684 12.8850 BFGS: 118 11:10:36 -712.979861 11.3945 BFGS: 119 11:10:36 -717.366203 10.3744 BFGS: 120 11:10:36 -721.689528 9.8184 BFGS: 121 11:10:36 -725.912073 11.9694 BFGS: 122 11:10:36 -730.029073 14.6218 BFGS: 123 11:10:37 -734.069755 17.2701 BFGS: 124 11:10:37 -738.055746 19.9033 BFGS: 125 11:10:37 -742.008482 22.4715 BFGS: 126 11:10:38 -745.939606 24.9566 BFGS: 127 11:10:38 -749.847756 27.2903 BFGS: 128 11:10:38 -753.724005 29.4200 BFGS: 129 11:10:38 -757.559113 31.2659 BFGS: 130 11:10:39 -761.345731 32.7627 BFGS: 131 11:10:39 -765.074050 33.7851 BFGS: 132 11:10:40 -768.726381 34.2262 BFGS: 133 11:10:41 -772.263677 33.9686 BFGS: 134 11:10:41 -775.649383 32.9444 BFGS: 135 11:10:42 -778.865316 31.2345 BFGS: 136 11:10:42 -781.945204 29.0303 BFGS: 137 11:10:43 -784.954101 26.6148 BFGS: 138 11:10:44 -787.963554 24.1121 BFGS: 139 11:10:44 -790.987961 21.5694 BFGS: 140 11:10:45 -794.017017 19.3435 BFGS: 141 11:10:45 -797.158880 17.8607 BFGS: 142 11:10:46 -800.315389 16.3566 BFGS: 143 11:10:46 -803.429478 14.8084 BFGS: 144 11:10:47 -806.473346 15.0143 BFGS: 145 11:10:47 -809.449943 15.9818 BFGS: 146 11:10:48 -812.372715 16.8309 BFGS: 147 11:10:48 -815.288643 17.5139 BFGS: 148 11:10:49 -818.221449 17.9676 BFGS: 149 11:10:50 -821.210439 18.0921 BFGS: 150 11:10:50 -824.270038 18.2510 BFGS: 151 11:10:50 -827.356918 18.5745 BFGS: 152 11:10:51 -830.461119 20.8518 BFGS: 153 11:10:51 -833.856231 23.7618 BFGS: 154 11:10:52 -838.026077 25.8443 BFGS: 155 11:10:52 -843.033793 25.6163 BFGS: 156 11:10:53 -849.011715 23.3862 BFGS: 157 11:10:53 -854.128437 20.3701 BFGS: 158 11:10:53 -858.830587 18.2641 BFGS: 159 11:10:54 -862.597215 18.6317 BFGS: 160 11:10:54 -865.698114 20.7873 BFGS: 161 11:10:55 -868.292912 18.8269 BFGS: 162 11:10:55 -870.449544 18.1309 BFGS: 163 11:10:55 -872.440062 15.3278 BFGS: 164 11:10:55 -874.353979 13.6674 BFGS: 165 11:10:55 -875.868025 10.8227 BFGS: 166 11:10:55 -877.522170 9.0664 BFGS: 167 11:10:55 -878.928816 8.1091 BFGS: 168 11:10:55 -880.581042 8.0424 BFGS: 169 11:10:55 -882.403148 8.1660 BFGS: 170 11:10:56 -884.869087 8.2856 BFGS: 171 11:10:56 -888.022010 8.5724 BFGS: 172 11:10:56 -891.441568 11.0073 BFGS: 173 11:10:56 -894.671470 13.3605 BFGS: 174 11:10:56 -897.235679 14.5427 BFGS: 175 11:10:56 -899.895424 15.0276 BFGS: 176 11:10:56 -901.864568 14.9458 BFGS: 177 11:10:56 -903.750364 15.3523 BFGS: 178 11:10:56 -904.980169 15.3715 BFGS: 179 11:10:56 -905.960543 12.5281 BFGS: 180 11:10:56 -907.043402 9.3507 BFGS: 181 11:10:56 -908.764532 8.7342 BFGS: 182 11:10:56 -910.086243 8.7543 BFGS: 183 11:10:56 -911.311133 8.9227 BFGS: 184 11:10:56 -912.443417 9.0039 BFGS: 185 11:10:56 -913.596422 9.0157 BFGS: 186 11:10:57 -914.732826 8.9154 BFGS: 187 11:10:57 -915.910053 8.7598 BFGS: 188 11:10:57 -917.084107 8.5401 BFGS: 189 11:10:57 -918.288873 8.2954 BFGS: 190 11:10:57 -919.495103 8.3137 BFGS: 191 11:10:57 -920.734605 8.7636 BFGS: 192 11:10:57 -922.005689 9.1988 BFGS: 193 11:10:57 -923.338590 9.6017 BFGS: 194 11:10:57 -924.750754 9.9767 BFGS: 195 11:10:57 -926.247504 10.3307 BFGS: 196 11:10:57 -927.870397 10.6345 BFGS: 197 11:10:57 -929.638543 10.9122 BFGS: 198 11:10:57 -931.618498 11.1163 BFGS: 199 11:10:58 -933.830489 11.2988 BFGS: 200 11:10:58 -936.366811 11.3528 BFGS: 201 11:10:58 -939.296305 11.4017 BFGS: 202 11:10:58 -942.760348 11.2409 BFGS: 203 11:10:58 -946.945434 11.1080 BFGS: 204 11:10:58 -952.114778 10.6429 BFGS: 205 11:10:58 -958.423414 11.1051 BFGS: 206 11:10:58 -966.831284 12.1776 BFGS: 207 11:10:58 -978.376127 13.7049 BFGS: 208 11:10:58 -991.075853 15.2683 BFGS: 209 11:10:58 -999.660801 16.2865 BFGS: 210 11:10:58 -1017.973146 15.3826 BFGS: 211 11:10:59 -1030.789594 11.7493 BFGS: 212 11:10:59 -1037.363524 10.4967 BFGS: 213 11:10:59 -1042.688817 10.9094 BFGS: 214 11:10:59 -1046.541276 11.6517 BFGS: 215 11:10:59 -1049.916941 14.4374 BFGS: 216 11:10:59 -1051.680983 17.0521 BFGS: 217 11:10:59 -1053.039302 19.3278 BFGS: 218 11:10:59 -1054.511093 22.3885 BFGS: 219 11:10:59 -1056.251611 24.1079 BFGS: 220 11:10:59 -1058.083808 25.9280 BFGS: 221 11:10:59 -1059.979010 27.8849 BFGS: 222 11:10:59 -1061.903363 29.8549 BFGS: 223 11:10:59 -1063.584769 33.2115 BFGS: 224 11:10:59 -1068.093678 31.5043 BFGS: 225 11:10:59 -1072.472531 30.2786 BFGS: 226 11:11:00 -1076.757017 28.5486 BFGS: 227 11:11:00 -1080.846452 25.6519 BFGS: 228 11:11:00 -1084.522063 21.2663 BFGS: 229 11:11:00 -1087.717489 16.0522 BFGS: 230 11:11:00 -1089.968617 13.2590 BFGS: 231 11:11:00 -1091.827342 12.6360 BFGS: 232 11:11:00 -1093.360414 12.1076 BFGS: 233 11:11:00 -1094.707220 11.7039 BFGS: 234 11:11:00 -1095.949425 11.4156 BFGS: 235 11:11:00 -1097.126475 11.2222 BFGS: 236 11:11:00 -1098.262039 11.3665 BFGS: 237 11:11:00 -1099.371420 11.7184 BFGS: 238 11:11:00 -1100.465963 12.0709 BFGS: 239 11:11:01 -1101.553808 12.4141 BFGS: 240 11:11:01 -1102.640735 12.7434 BFGS: 241 11:11:01 -1103.730489 13.0567 BFGS: 242 11:11:01 -1104.825262 13.3533 BFGS: 243 11:11:01 -1105.926406 13.6328 BFGS: 244 11:11:01 -1107.034443 13.8966 BFGS: 245 11:11:01 -1108.147891 14.1418 BFGS: 246 11:11:01 -1109.266224 14.3714 BFGS: 247 11:11:01 -1110.388416 14.5845 BFGS: 248 11:11:01 -1111.513651 14.7826 BFGS: 249 11:11:01 -1112.640098 14.9639 BFGS: 250 11:11:01 -1113.766826 15.1305 BFGS: 251 11:11:01 -1114.893073 15.2824 BFGS: 252 11:11:01 -1116.017109 15.4197 BFGS: 253 11:11:02 -1117.137811 15.5436 BFGS: 254 11:11:02 -1118.254717 15.6546 BFGS: 255 11:11:02 -1119.366531 15.7520 BFGS: 256 11:11:02 -1120.472732 15.8404 BFGS: 257 11:11:02 -1121.572626 15.9164 BFGS: 258 11:11:02 -1122.665780 15.9832 BFGS: 259 11:11:02 -1123.751894 16.0407 BFGS: 260 11:11:02 -1124.830678 16.0902 BFGS: 261 11:11:02 -1125.901933 16.1323 BFGS: 262 11:11:02 -1126.965451 16.1679 BFGS: 263 11:11:02 -1128.021033 16.1977 BFGS: 264 11:11:02 -1129.068439 16.2225 BFGS: 265 11:11:02 -1130.107371 16.2429 BFGS: 266 11:11:03 -1131.137449 16.2596 BFGS: 267 11:11:03 -1132.158191 16.2730 BFGS: 268 11:11:03 -1133.169000 16.2838 BFGS: 269 11:11:03 -1134.169155 16.2924 BFGS: 270 11:11:03 -1135.157808 16.2992 BFGS: 271 11:11:03 -1136.134009 16.3023 BFGS: 272 11:11:03 -1137.097085 16.3083 BFGS: 273 11:11:03 -1138.045144 16.3115 BFGS: 274 11:11:03 -1138.977457 16.3137 BFGS: 275 11:11:03 -1139.892650 16.3159 BFGS: 276 11:11:03 -1140.789783 16.3174 BFGS: 277 11:11:03 -1141.667812 16.3189 BFGS: 278 11:11:03 -1142.526035 16.3202 BFGS: 279 11:11:03 -1143.363898 16.3216 BFGS: 280 11:11:03 -1144.181234 16.3250 BFGS: 281 11:11:04 -1144.977820 16.3251 BFGS: 282 11:11:04 -1145.754718 16.3266 BFGS: 283 11:11:04 -1146.511726 16.3291 BFGS: 284 11:11:04 -1147.250790 16.3310 BFGS: 285 11:11:04 -1147.972784 16.3340 BFGS: 286 11:11:04 -1148.679310 16.3368 BFGS: 287 11:11:04 -1149.371781 16.3403 BFGS: 288 11:11:04 -1150.051910 16.3440 BFGS: 289 11:11:04 -1150.721216 16.3486 BFGS: 290 11:11:04 -1151.381326 16.3536 BFGS: 291 11:11:04 -1152.033658 16.3596 BFGS: 292 11:11:05 -1152.679631 16.3665 BFGS: 293 11:11:05 -1153.320451 16.3748 BFGS: 294 11:11:05 -1153.957280 16.3842 BFGS: 295 11:11:05 -1154.591082 16.3954 BFGS: 296 11:11:05 -1155.222767 16.4082 BFGS: 297 11:11:05 -1155.853074 16.4231 BFGS: 298 11:11:05 -1156.482696 16.4402 BFGS: 299 11:11:05 -1157.112185 16.4597 BFGS: 300 11:11:05 -1157.742060 16.4818 BFGS: 301 11:11:05 -1158.372724 16.5069 BFGS: 302 11:11:05 -1159.004568 16.5349 BFGS: 303 11:11:05 -1159.637882 16.5662 BFGS: 304 11:11:05 -1160.272960 16.6010 BFGS: 305 11:11:06 -1160.910005 16.6394 BFGS: 306 11:11:06 -1161.549241 16.6816 BFGS: 307 11:11:06 -1162.190797 16.7278 BFGS: 308 11:11:06 -1162.834840 16.8976 BFGS: 309 11:11:06 -1163.481427 17.2628 BFGS: 310 11:11:06 -1164.130658 17.6250 BFGS: 311 11:11:06 -1164.782490 17.9851 BFGS: 312 11:11:06 -1165.436902 18.3444 BFGS: 313 11:11:06 -1166.093633 18.6985 BFGS: 314 11:11:06 -1166.751897 19.0614 BFGS: 315 11:11:06 -1167.413460 19.4263 BFGS: 316 11:11:06 -1168.080034 19.7925 BFGS: 317 11:11:07 -1168.754532 20.1612 BFGS: 318 11:11:07 -1169.441333 20.5332 BFGS: 319 11:11:07 -1170.139238 20.9085 BFGS: 320 11:11:07 -1170.850943 21.2879 BFGS: 321 11:11:07 -1171.578310 21.6680 BFGS: 322 11:11:07 -1172.325477 22.0560 BFGS: 323 11:11:07 -1173.093918 22.4407 BFGS: 324 11:11:07 -1173.890340 22.8435 BFGS: 325 11:11:07 -1174.717025 23.2204 BFGS: 326 11:11:07 -1175.509503 23.5075 BFGS: 327 11:11:07 -1176.418695 23.9366 BFGS: 328 11:11:07 -1177.365624 24.3632 BFGS: 329 11:11:07 -1178.366778 24.8065 BFGS: 330 11:11:07 -1179.427537 25.2616 BFGS: 331 11:11:08 -1180.558464 25.7334 BFGS: 332 11:11:08 -1181.771250 26.2239 BFGS: 333 11:11:08 -1183.081028 26.7391 BFGS: 334 11:11:08 -1184.504771 27.2802 BFGS: 335 11:11:08 -1186.065538 27.8543 BFGS: 336 11:11:08 -1187.792518 28.4684 BFGS: 337 11:11:08 -1189.724119 29.1321 BFGS: 338 11:11:08 -1191.911308 29.8569 BFGS: 339 11:11:08 -1194.422966 30.6574 BFGS: 340 11:11:08 -1197.353090 31.5521 BFGS: 341 11:11:08 -1200.830445 32.5629 BFGS: 342 11:11:09 -1205.029303 33.7152 BFGS: 343 11:11:09 -1210.175921 35.0342 BFGS: 344 11:11:09 -1216.531232 36.5369 BFGS: 345 11:11:09 -1224.286076 38.2097 BFGS: 346 11:11:09 -1233.183938 39.9553 BFGS: 347 11:11:09 -1241.663462 41.4736 BFGS: 348 11:11:09 -1247.658375 42.2878 BFGS: 349 11:11:09 -1251.911640 42.5754 BFGS: 350 11:11:09 -1255.327680 42.6544 BFGS: 351 11:11:09 -1258.374335 42.7020 BFGS: 352 11:11:09 -1261.234999 42.7809 BFGS: 353 11:11:09 -1264.000453 42.9017 BFGS: 354 11:11:09 -1266.706923 43.0551 BFGS: 355 11:11:09 -1269.380474 43.2320 BFGS: 356 11:11:10 -1272.030494 43.4185 BFGS: 357 11:11:10 -1274.666853 43.6032 BFGS: 358 11:11:10 -1277.291675 43.7746 BFGS: 359 11:11:10 -1279.910511 43.9241 BFGS: 360 11:11:10 -1282.522672 44.0427 BFGS: 361 11:11:10 -1285.131760 44.1247 BFGS: 362 11:11:10 -1287.735961 44.1628 BFGS: 363 11:11:10 -1290.337789 44.1538 BFGS: 364 11:11:10 -1292.934765 44.0924 BFGS: 365 11:11:10 -1295.528707 43.9772 BFGS: 366 11:11:10 -1298.116628 43.8048 BFGS: 367 11:11:10 -1300.699851 43.5755 BFGS: 368 11:11:10 -1303.274942 43.2875 BFGS: 369 11:11:10 -1305.842844 42.9428 BFGS: 370 11:11:10 -1308.399999 42.5403 BFGS: 371 11:11:11 -1310.946887 42.0847 BFGS: 372 11:11:11 -1313.478431 41.5726 BFGS: 373 11:11:11 -1315.995775 41.0096 BFGS: 374 11:11:11 -1318.493916 40.3946 BFGS: 375 11:11:11 -1320.973516 39.7323 BFGS: 376 11:11:11 -1323.428672 39.0210 BFGS: 377 11:11:11 -1325.860040 38.2651 BFGS: 378 11:11:11 -1328.261359 37.4618 BFGS: 379 11:11:11 -1330.636396 36.6219 BFGS: 380 11:11:11 -1332.970332 35.7253 BFGS: 381 11:11:11 -1335.273399 34.7893 BFGS: 382 11:11:11 -1337.528465 33.7972 BFGS: 383 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-1863.025103 33.1471 BFGS: 1960 11:14:25 -1863.805241 33.1159 BFGS: 1961 11:14:26 -1864.583710 33.0919 BFGS: 1962 11:14:26 -1865.364902 33.0667 BFGS: 1963 11:14:26 -1866.144495 33.0434 BFGS: 1964 11:14:26 -1866.926616 33.0119 BFGS: 1965 11:14:27 -1867.706632 32.9953 BFGS: 1966 11:14:27 -1868.493639 32.9707 BFGS: 1967 11:14:27 -1869.274440 32.9493 BFGS: 1968 11:14:28 -1870.061560 32.9246 BFGS: 1969 11:14:28 -1870.840373 32.9049 BFGS: 1970 11:14:28 -1871.635373 32.8771 BFGS: 1971 11:14:29 -1872.503464 32.8007 BFGS: 1972 11:14:29 -1873.306961 32.7809 BFGS: 1973 11:14:29 -1874.104488 32.7539 BFGS: 1974 11:14:29 -1874.902179 32.7339 BFGS: 1975 11:14:30 -1875.698642 32.7100 BFGS: 1976 11:14:30 -1876.497563 32.6925 BFGS: 1977 11:14:30 -1877.292169 32.6628 BFGS: 1978 11:14:31 -1878.087515 32.6329 BFGS: 1979 11:14:31 -1878.885731 32.6126 BFGS: 1980 11:14:31 -1879.690119 32.5970 BFGS: 1981 11:14:31 -1880.499101 32.5762 BFGS: 1982 11:14:32 -1881.308996 32.5564 BFGS: 1983 11:14:32 -1882.120916 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-2309.992278 2.0179 BFGS: 3044 11:17:29 -2310.007188 2.0060 BFGS: 3045 11:17:29 -2310.022209 1.9948 BFGS: 3046 11:17:29 -2310.036909 1.9829 BFGS: 3047 11:17:29 -2310.051667 1.9716 BFGS: 3048 11:17:30 -2310.066158 1.9598 BFGS: 3049 11:17:30 -2310.080658 1.9485 BFGS: 3050 11:17:30 -2310.094937 1.9368 BFGS: 3051 11:17:30 -2310.109188 1.9253 BFGS: 3052 11:17:30 -2310.123249 1.9137 BFGS: 3053 11:17:31 -2310.137258 1.9022 BFGS: 3054 11:17:31 -2310.151099 1.8906 BFGS: 3055 11:17:31 -2310.164872 1.8791 BFGS: 3056 11:17:31 -2310.178491 1.8675 BFGS: 3057 11:17:32 -2310.192031 1.8560 BFGS: 3058 11:17:32 -2310.205429 1.8444 BFGS: 3059 11:17:32 -2310.218740 1.8329 BFGS: 3060 11:17:33 -2310.231917 1.8223 BFGS: 3061 11:17:33 -2310.245194 1.8118 BFGS: 3062 11:17:33 -2310.258028 1.7998 BFGS: 3063 11:17:33 -2310.270986 1.7886 BFGS: 3064 11:17:33 -2310.283668 1.7775 BFGS: 3065 11:17:34 -2310.296282 1.7659 BFGS: 3066 11:17:34 -2310.308850 1.7546 BFGS: 3067 11:17:34 -2310.321253 1.7432 BFGS: 3068 11:17:34 -2310.333584 1.7318 BFGS: 3069 11:17:34 -2310.345780 1.7204 BFGS: 3070 11:17:35 -2310.357888 1.7090 BFGS: 3071 11:17:35 -2310.369875 1.6975 BFGS: 3072 11:17:35 -2310.381766 1.6861 BFGS: 3073 11:17:35 -2310.393544 1.6747 BFGS: 3074 11:17:35 -2310.405222 1.6633 BFGS: 3075 11:17:36 -2310.416790 1.6519 BFGS: 3076 11:17:36 -2310.428257 1.6405 BFGS: 3077 11:17:36 -2310.439617 1.6290 BFGS: 3078 11:17:36 -2310.450875 1.6176 BFGS: 3079 11:17:36 -2310.462028 1.6062 BFGS: 3080 11:17:37 -2310.473079 1.5948 BFGS: 3081 11:17:37 -2310.484026 1.5834 BFGS: 3082 11:17:37 -2310.494871 1.5721 BFGS: 3083 11:17:37 -2310.505614 1.5607 BFGS: 3084 11:17:38 -2310.516255 1.5493 BFGS: 3085 11:17:38 -2310.526795 1.5379 BFGS: 3086 11:17:38 -2310.537235 1.5266 BFGS: 3087 11:17:38 -2310.547573 1.5152 BFGS: 3088 11:17:38 -2310.557812 1.5038 BFGS: 3089 11:17:39 -2310.567951 1.4925 BFGS: 3090 11:17:39 -2310.577990 1.4812 BFGS: 3091 11:17:39 -2310.587931 1.4698 BFGS: 3092 11:17:39 -2310.597774 1.4585 BFGS: 3093 11:17:39 -2310.607518 1.4472 BFGS: 3094 11:17:39 -2310.617165 1.4359 BFGS: 3095 11:17:40 -2310.626714 1.4246 BFGS: 3096 11:17:40 -2310.636167 1.4133 BFGS: 3097 11:17:40 -2310.645523 1.4020 BFGS: 3098 11:17:40 -2310.654783 1.3908 BFGS: 3099 11:17:40 -2310.663947 1.3795 BFGS: 3100 11:17:40 -2310.673017 1.3683 BFGS: 3101 11:17:40 -2310.681991 1.3570 BFGS: 3102 11:17:40 -2310.690872 1.3458 BFGS: 3103 11:17:41 -2310.699658 1.3346 BFGS: 3104 11:17:41 -2310.708351 1.3234 BFGS: 3105 11:17:41 -2310.716950 1.3122 BFGS: 3106 11:17:41 -2310.725457 1.3010 BFGS: 3107 11:17:41 -2310.733872 1.2898 BFGS: 3108 11:17:41 -2310.742195 1.2786 BFGS: 3109 11:17:41 -2310.750426 1.2675 BFGS: 3110 11:17:41 -2310.758566 1.2563 BFGS: 3111 11:17:42 -2310.766616 1.2452 BFGS: 3112 11:17:42 -2310.774575 1.2341 BFGS: 3113 11:17:42 -2310.782445 1.2230 BFGS: 3114 11:17:42 -2310.790225 1.2119 BFGS: 3115 11:17:42 -2310.797916 1.2008 BFGS: 3116 11:17:43 -2310.805519 1.1897 BFGS: 3117 11:17:43 -2310.813034 1.1786 BFGS: 3118 11:17:43 -2310.820460 1.1676 BFGS: 3119 11:17:43 -2310.827800 1.1565 BFGS: 3120 11:17:44 -2310.835053 1.1455 BFGS: 3121 11:17:44 -2310.842219 1.1345 BFGS: 3122 11:17:44 -2310.849299 1.1235 BFGS: 3123 11:17:44 -2310.856293 1.1125 BFGS: 3124 11:17:45 -2310.863203 1.1015 BFGS: 3125 11:17:45 -2310.870027 1.0905 BFGS: 3126 11:17:45 -2310.876767 1.0796 BFGS: 3127 11:17:45 -2310.883423 1.0687 BFGS: 3128 11:17:45 -2310.889996 1.0577 BFGS: 3129 11:17:45 -2310.896485 1.0468 BFGS: 3130 11:17:46 -2310.902892 1.0359 BFGS: 3131 11:17:46 -2310.909216 1.0250 BFGS: 3132 11:17:46 -2310.915458 1.0142 BFGS: 3133 11:17:46 -2310.921619 1.0033 BFGS: 3134 11:17:47 -2310.927699 0.9925 BFGS: 3135 11:17:47 -2310.933698 0.9816 BFGS: 3136 11:17:47 -2310.939617 0.9708 BFGS: 3137 11:17:47 -2310.945456 0.9600 BFGS: 3138 11:17:48 -2310.951216 0.9492 BFGS: 3139 11:17:48 -2310.956896 0.9385 BFGS: 3140 11:17:48 -2310.962498 0.9277 BFGS: 3141 11:17:48 -2310.968022 0.9169 BFGS: 3142 11:17:48 -2310.973468 0.9062 BFGS: 3143 11:17:49 -2310.978837 0.8955 BFGS: 3144 11:17:49 -2310.984128 0.8848 BFGS: 3145 11:17:49 -2310.989343 0.8741 BFGS: 3146 11:17:49 -2310.994482 0.8635 BFGS: 3147 11:17:49 -2310.999545 0.8528 BFGS: 3148 11:17:49 -2311.004533 0.8422 BFGS: 3149 11:17:49 -2311.009446 0.8315 BFGS: 3150 11:17:49 -2311.014285 0.8209 BFGS: 3151 11:17:50 -2311.019049 0.8103 BFGS: 3152 11:17:50 -2311.023740 0.7998 BFGS: 3153 11:17:50 -2311.028357 0.7892 BFGS: 3154 11:17:50 -2311.032901 0.7787 BFGS: 3155 11:17:50 -2311.037373 0.7681 BFGS: 3156 11:17:50 -2311.041773 0.7576 BFGS: 3157 11:17:51 -2311.046101 0.7471 BFGS: 3158 11:17:51 -2311.050359 0.7366 BFGS: 3159 11:17:51 -2311.054544 0.7262 BFGS: 3160 11:17:51 -2311.058660 0.7157 BFGS: 3161 11:17:51 -2311.062705 0.7053 BFGS: 3162 11:17:51 -2311.066682 0.6949 BFGS: 3163 11:17:51 -2311.070588 0.6845 BFGS: 3164 11:17:51 -2311.074427 0.6741 BFGS: 3165 11:17:51 -2311.078194 0.6637 BFGS: 3166 11:17:52 -2311.081898 0.6534 BFGS: 3167 11:17:52 -2311.085529 0.6430 BFGS: 3168 11:17:52 -2311.089100 0.6328 BFGS: 3169 11:17:52 -2311.092593 0.6224 BFGS: 3170 11:17:52 -2311.096035 0.6122 BFGS: 3171 11:17:53 -2311.099390 0.6018 BFGS: 3172 11:17:53 -2311.102707 0.5917 BFGS: 3173 11:17:53 -2311.105923 0.5813 BFGS: 3174 11:17:53 -2311.109120 0.5713 BFGS: 3175 11:17:53 -2311.112196 0.5609 BFGS: 3176 11:17:53 -2311.115272 0.5510 BFGS: 3177 11:17:54 -2311.118218 0.5405 BFGS: 3178 11:17:54 -2311.121161 0.5306 BFGS: 3179 11:17:54 -2311.123991 0.5203 BFGS: 3180 11:17:54 -2311.126798 0.5104 BFGS: 3181 11:17:54 -2311.129513 0.5002 BFGS: 3182 11:17:55 -2311.132188 0.4902 BFGS: 3183 11:17:55 -2311.134765 0.4796 BFGS: 3184 11:17:55 -2311.137326 0.4703 BFGS: 3185 11:17:55 -2311.139800 0.4603 BFGS: 3186 11:17:55 -2311.142228 0.4503 BFGS: 3187 11:17:55 -2311.144589 0.4404 BFGS: 3188 11:17:55 -2311.146895 0.4304 BFGS: 3189 11:17:55 -2311.149140 0.4205 BFGS: 3190 11:17:56 -2311.151328 0.4106 BFGS: 3191 11:17:56 -2311.153457 0.4007 BFGS: 3192 11:17:56 -2311.155530 0.3908 BFGS: 3193 11:17:56 -2311.157544 0.3809 BFGS: 3194 11:17:56 -2311.159503 0.3711 BFGS: 3195 11:17:56 -2311.161404 0.3613 BFGS: 3196 11:17:57 -2311.163250 0.3514 BFGS: 3197 11:17:57 -2311.165039 0.3417 BFGS: 3198 11:17:57 -2311.166774 0.3319 BFGS: 3199 11:17:57 -2311.168453 0.3221 BFGS: 3200 11:17:57 -2311.170078 0.3124 BFGS: 3201 11:17:57 -2311.171649 0.3026 BFGS: 3202 11:17:57 -2311.173165 0.2929 BFGS: 3203 11:17:58 -2311.174629 0.2833 BFGS: 3204 11:17:58 -2311.176039 0.2736 BFGS: 3205 11:17:58 -2311.177396 0.2639 BFGS: 3206 11:17:58 -2311.178701 0.2543 BFGS: 3207 11:17:58 -2311.179954 0.2447 BFGS: 3208 11:17:59 -2311.181155 0.2351 BFGS: 3209 11:17:59 -2311.182305 0.2255 BFGS: 3210 11:17:59 -2311.183404 0.2159 BFGS: 3211 11:17:59 -2311.184452 0.2064 BFGS: 3212 11:17:59 -2311.185451 0.1969 BFGS: 3213 11:18:00 -2311.186399 0.1874 BFGS: 3214 11:18:00 -2311.187298 0.1779 BFGS: 3215 11:18:00 -2311.188147 0.1684 BFGS: 3216 11:18:00 -2311.188948 0.1589 BFGS: 3217 11:18:00 -2311.189701 0.1495 BFGS: 3218 11:18:01 -2311.190405 0.1401 BFGS: 3219 11:18:01 -2311.191062 0.1306 BFGS: 3220 11:18:01 -2311.191671 0.1212 BFGS: 3221 11:18:01 -2311.192233 0.1119 BFGS: 3222 11:18:01 -2311.192749 0.1025 BFGS: 3223 11:18:02 -2311.193218 0.0932 BFGS: 3224 11:18:02 -2311.193641 0.0838 BFGS: 3225 11:18:02 -2311.194018 0.0745 BFGS: 3226 11:18:02 -2311.194350 0.0652 BFGS: 3227 11:18:02 -2311.194637 0.0559 BFGS: 3228 11:18:03 -2311.194880 0.0466 BFGS: 3229 11:18:03 -2311.195078 0.0373 BFGS: 3230 11:18:03 -2311.195231 0.0280 BFGS: 3231 11:18:03 -2311.195341 0.0187 BFGS: 3232 11:18:03 -2311.195407 0.0094 BFGS: 3233 11:18:03 -2311.195429 0.0056 BFGS: 3234 11:18:04 -2311.195430 0.0047 BFGS: 3235 11:18:04 -2311.195431 0.0015 BFGS: 3236 11:18:04 -2311.195432 0.0008 BFGS: 3237 11:18:04 -2311.195432 0.0003 BFGS: 3238 11:18:04 -2311.195432 0.0002 BFGS: 3239 11:18:04 -2311.195432 0.0000 BFGS: 3240 11:18:05 -2311.195432 0.0000 BFGS: 3241 11:18:05 -2311.195432 0.0000 BFGS: 3242 11:18:05 -2311.195432 0.0000 BFGS: 3243 11:18:05 -2311.195432 0.0000 BFGS: 3244 11:18:05 -2311.195432 0.0000 BFGS: 3245 11:18:05 -2311.195432 0.0000 BFGS: 3246 11:18:05 -2311.195432 0.0000 BFGS: 3247 11:18:05 -2311.195432 0.0000 BFGS: 3248 11:18:06 -2311.195432 0.0000 BFGS: 3249 11:18:06 -2311.195432 0.0000 BFGS: 3250 11:18:06 -2311.195432 0.0000 BFGS: 3251 11:18:06 -2311.195432 0.0000 Minimization converged after 3251 steps. Maximum force component: 1.4818701582695943e-08 eV/Angstrom Maximum stress component: 3.2141997852932025e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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 = [[0. 0. 0.03841756] [0.66666667 0.33333333 0.37175089] [0.33333333 0.66666667 0.70508423] [0. 1. 0.96158244] [0.66666667 0.33333333 0.29491577] [0.33333333 0.66666667 0.62824911] [0.82301081 0.83591884 0.53750644] [0.16408116 0.98709198 0.53750644] [0.01290802 0.17698919 0.53750644] [0.48967748 0.16925217 0.87083977] [0.83074783 0.32042531 0.87083977] [0.67957469 0.51032252 0.87083977] [0.15634415 0.5025855 0.20417311] [0.4974145 0.65375864 0.20417311] [0.34624136 0.84365585 0.20417311] [0.17698919 0.16408116 0.46249356] [0.83591884 0.01290802 0.46249356] [0.98709198 0.82301081 0.46249356] [0.84365585 0.4974145 0.79582689] [0.5025855 0.34624136 0.79582689] [0.65375864 0.15634415 0.79582689] [0.51032252 0.83074783 0.12916023] [0.16925217 0.67957469 0.12916023] [0.32042531 0.48967748 0.12916023] [0.82297991 0.68095221 0.50483461] [0.31904779 0.14202771 0.50483461] [0.85797229 0.17702009 0.50483461] [0.48964658 0.01428554 0.83816794] [0.98571446 0.47536104 0.83816794] [0.52463896 0.51035342 0.83816794] [0.15631325 0.34761887 0.17150128] [0.65238113 0.80869437 0.17150128] [0.19130563 0.84368675 0.17150128] [0.17702009 0.31904779 0.49516539] [0.68095221 0.85797229 0.49516539] [0.14202771 0.82297991 0.49516539] [0.84368675 0.65238113 0.82849872] [0.34761887 0.19130563 0.82849872] [0.80869437 0.15631325 0.82849872] [0.51035342 0.98571446 0.16183206] [0.01428554 0.52463896 0.16183206] [0.47536104 0.48964658 0.16183206] [0.88610409 0.00743054 0.57620662] [0.99256946 0.87867355 0.57620662] [0.12132645 0.11389591 0.57620662] [0.55277076 0.34076388 0.90953995] [0.65923612 0.21200688 0.90953995] [0.78799312 0.44722924 0.90953995] [0.21943742 0.67409721 0.24287329] [0.32590279 0.54534021 0.24287329] [0.45465979 0.78056258 0.24287329] [0.11389591 0.99256946 0.42379338] [0.00743054 0.12132645 0.42379338] [0.87867355 0.88610409 0.42379338] [0.78056258 0.32590279 0.75712671] [0.67409721 0.45465979 0.75712671] [0.54534021 0.21943742 0.75712671] [0.44722924 0.65923612 0.09046005] [0.34076388 0.78799312 0.09046005] [0.21200688 0.55277076 0.09046005] [0. 1. 0.2097946 ] [0.66666667 0.33333333 0.54312793] [0.33333333 0.66666667 0.87646126] [0. 0. 0.7902054 ] [0.66666667 0.33333333 0.12353874] [0.33333333 0.66666667 0.45687207] [0.71694025 0.03481873 0.3192899 ] [0.96518127 0.68212152 0.3192899 ] [0.31787848 0.28305975 0.3192899 ] [0.38360692 0.36815207 0.65262324] [0.63184793 0.01545485 0.65262324] [0.98454515 0.61639308 0.65262324] [0.05027358 0.7014854 0.98595657] [0.2985146 0.34878819 0.98595657] [0.65121181 0.94972642 0.98595657] [0.28305975 0.96518127 0.6807101 ] [0.03481873 0.31787848 0.6807101 ] [0.68212152 0.71694025 0.6807101 ] [0.94972642 0.2985146 0.01404343] [0.7014854 0.65121181 0.01404343] [0.34878819 0.05027358 0.01404343] [0.61639308 0.63184793 0.34737676] [0.36815207 0.98454515 0.34737676] [0.01545485 0.38360692 0.34737676]] cellpar = Cell([[1.8117783289529865, -5.86400485700869, -5.344577176465714e-15], [4.172488009608536, 4.501048487403652, 7.00331872416152e-16], [-3.1619620009213097e-15, -3.0078483180309693e-15, 7.784337286103653]]) forces = [[ 6.01928788e-24 5.72591386e-24 -1.48187016e-08] [ 6.01928817e-24 5.72592240e-24 -1.48187016e-08] [ 6.01928715e-24 5.72591307e-24 -1.48187016e-08] [-6.01929098e-24 -5.72591172e-24 1.48187016e-08] [-6.01928979e-24 -5.72590770e-24 1.48187016e-08] [-6.01929135e-24 -5.72591212e-24 1.48187016e-08] [ 1.43568056e-10 -2.06151605e-11 -9.35168895e-10] [-5.39307752e-11 1.34641164e-10 -9.35168895e-10] [-8.96372805e-11 -1.14026003e-10 -9.35168895e-10] [ 1.43568056e-10 -2.06151605e-11 -9.35168895e-10] [-5.39307752e-11 1.34641164e-10 -9.35168895e-10] [-8.96372805e-11 -1.14026003e-10 -9.35168895e-10] [ 1.43568056e-10 -2.06151605e-11 -9.35168895e-10] [-5.39307752e-11 1.34641164e-10 -9.35168895e-10] [-8.96372805e-11 -1.14026003e-10 -9.35168895e-10] [-1.43568056e-10 2.06151605e-11 9.35168895e-10] [ 5.39307752e-11 -1.34641164e-10 9.35168895e-10] [ 8.96372805e-11 1.14026003e-10 9.35168895e-10] [-1.43568056e-10 2.06151605e-11 9.35168895e-10] [ 5.39307752e-11 -1.34641164e-10 9.35168895e-10] [ 8.96372805e-11 1.14026003e-10 9.35168895e-10] [-1.43568056e-10 2.06151605e-11 9.35168895e-10] [ 5.39307752e-11 -1.34641164e-10 9.35168895e-10] [ 8.96372805e-11 1.14026003e-10 9.35168895e-10] [-5.52200562e-10 -6.79090594e-10 -3.22921319e-10] [ 8.64209987e-10 -1.38674418e-10 -3.22921319e-10] [-3.12009425e-10 8.17765012e-10 -3.22921319e-10] [-5.52200562e-10 -6.79090594e-10 -3.22921319e-10] [ 8.64209987e-10 -1.38674418e-10 -3.22921319e-10] [-3.12009425e-10 8.17765012e-10 -3.22921319e-10] [-5.52200562e-10 -6.79090594e-10 -3.22921319e-10] [ 8.64209987e-10 -1.38674418e-10 -3.22921319e-10] [-3.12009425e-10 8.17765012e-10 -3.22921319e-10] [ 5.52200562e-10 6.79090594e-10 3.22921319e-10] [-8.64209987e-10 1.38674418e-10 3.22921319e-10] [ 3.12009425e-10 -8.17765012e-10 3.22921319e-10] [ 5.52200562e-10 6.79090594e-10 3.22921319e-10] [-8.64209987e-10 1.38674418e-10 3.22921319e-10] [ 3.12009425e-10 -8.17765012e-10 3.22921319e-10] [ 5.52200562e-10 6.79090594e-10 3.22921319e-10] [-8.64209987e-10 1.38674418e-10 3.22921319e-10] [ 3.12009425e-10 -8.17765012e-10 3.22921319e-10] [ 5.17102920e-10 -2.14227564e-10 -6.50112369e-10] [-7.30249474e-11 5.54938047e-10 -6.50112369e-10] [-4.44077973e-10 -3.40710483e-10 -6.50112369e-10] [ 5.17102920e-10 -2.14227564e-10 -6.50112369e-10] [-7.30249474e-11 5.54938047e-10 -6.50112369e-10] [-4.44077973e-10 -3.40710483e-10 -6.50112369e-10] [ 5.17102920e-10 -2.14227564e-10 -6.50112369e-10] [-7.30249474e-11 5.54938047e-10 -6.50112369e-10] [-4.44077973e-10 -3.40710483e-10 -6.50112369e-10] [-5.17102920e-10 2.14227564e-10 6.50112369e-10] [ 7.30249474e-11 -5.54938047e-10 6.50112369e-10] [ 4.44077973e-10 3.40710483e-10 6.50112369e-10] [-5.17102920e-10 2.14227564e-10 6.50112369e-10] [ 7.30249474e-11 -5.54938047e-10 6.50112369e-10] [ 4.44077973e-10 3.40710483e-10 6.50112369e-10] [-5.17102920e-10 2.14227564e-10 6.50112369e-10] [ 7.30249474e-11 -5.54938047e-10 6.50112369e-10] [ 4.44077973e-10 3.40710483e-10 6.50112369e-10] [-3.82573353e-25 -3.63950641e-25 9.41384620e-10] [-3.82490642e-25 -3.63776440e-25 9.41384620e-10] [-3.82450163e-25 -3.63642314e-25 9.41384620e-10] [ 3.82345449e-25 3.63880226e-25 -9.41384620e-10] [ 3.82304795e-25 3.64011807e-25 -9.41384620e-10] [ 3.82325122e-25 3.63946017e-25 -9.41384620e-10] [ 1.50908725e-10 1.16479760e-11 -9.68458975e-10] [-8.55418055e-11 1.24866801e-10 -9.68458975e-10] [-6.53669193e-11 -1.36514777e-10 -9.68458975e-10] [ 1.50908725e-10 1.16479760e-11 -9.68458975e-10] [-8.55418055e-11 1.24866801e-10 -9.68458975e-10] [-6.53669193e-11 -1.36514777e-10 -9.68458975e-10] [ 1.50908725e-10 1.16479760e-11 -9.68458975e-10] [-8.55418055e-11 1.24866801e-10 -9.68458975e-10] [-6.53669193e-11 -1.36514777e-10 -9.68458975e-10] [-1.50908725e-10 -1.16479760e-11 9.68458975e-10] [ 8.55418055e-11 -1.24866801e-10 9.68458975e-10] [ 6.53669193e-11 1.36514777e-10 9.68458975e-10] [-1.50908725e-10 -1.16479760e-11 9.68458975e-10] [ 8.55418055e-11 -1.24866801e-10 9.68458975e-10] [ 6.53669193e-11 1.36514777e-10 9.68458975e-10] [-1.50908725e-10 -1.16479760e-11 9.68458975e-10] [ 8.55418055e-11 -1.24866801e-10 9.68458975e-10] [ 6.53669193e-11 1.36514777e-10 9.68458975e-10]] stress = [ 1.12549863e-12 1.12549863e-12 3.21419979e-11 -3.01708698e-26 2.30093925e-26 9.50048922e-27] energy per atom = -27.514231330428977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0