element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A2B7C3_mC48_15_f_e3f_af Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0084', '0.54388127', '1.4561631', '119.603', '0.39703151', '0.78549713', '0.95531117', '0.68303886', '0.51670101', '0.68609689', '0.62734209', '0.42043284', '0.20303344', '0.53542212', '0.78409559', '0.8821674', '0.90998471', '0.40743438', '0.96551938', '0.61498609'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.78549713 0.95531117 0.68303886] [0. 0.39703151 0.25 ] [0.51670101 0.68609689 0.62734209] [0.42043284 0.20303344 0.53542212] [0.78409559 0.8821674 0.90998471] [0. 0. 0. ] [0.40743438 0.96551938 0.61498609]] spacegroup = 15 cell = [[9.0084, 0, 0], [0, 4.8995, 0], [-6.479978419321, 0, 11.405434361528]] ========================================= Step Time Energy fmax BFGS: 0 13:26:14 -457.994645 44.5276 BFGS: 1 13:26:14 -482.857478 20.2647 BFGS: 2 13:26:14 -493.640069 20.1141 BFGS: 3 13:26:14 -501.562095 10.8878 BFGS: 4 13:26:14 -506.337902 8.5789 BFGS: 5 13:26:14 -510.139542 8.1458 BFGS: 6 13:26:14 -513.359297 8.2866 BFGS: 7 13:26:14 -516.120082 8.3325 BFGS: 8 13:26:15 -518.628201 8.3547 BFGS: 9 13:26:15 -520.986332 8.3699 BFGS: 10 13:26:15 -523.263857 8.3776 BFGS: 11 13:26:15 -525.504377 8.3851 BFGS: 12 13:26:15 -527.727384 8.3918 BFGS: 13 13:26:15 -529.943634 8.3962 BFGS: 14 13:26:15 -532.152223 8.5167 BFGS: 15 13:26:15 -534.340220 8.7454 BFGS: 16 13:26:15 -536.505366 8.9691 BFGS: 17 13:26:15 -538.645151 9.1915 BFGS: 18 13:26:15 -540.755630 9.4093 BFGS: 19 13:26:15 -542.839564 9.6258 BFGS: 20 13:26:15 -544.899423 9.8403 BFGS: 21 13:26:15 -546.940107 10.0506 BFGS: 22 13:26:15 -548.962874 10.2599 BFGS: 23 13:26:15 -550.975154 10.4680 BFGS: 24 13:26:15 -552.989460 10.6772 BFGS: 25 13:26:16 -555.007290 10.8871 BFGS: 26 13:26:16 -557.032246 11.1006 BFGS: 27 13:26:16 -559.066618 11.3138 BFGS: 28 13:26:16 -561.116070 11.5321 BFGS: 29 13:26:16 -563.188321 11.7480 BFGS: 30 13:26:16 -565.298547 11.9742 BFGS: 31 13:26:17 -567.462099 12.2150 BFGS: 32 13:26:17 -569.703572 12.4605 BFGS: 33 13:26:18 -572.070123 12.7180 BFGS: 34 13:26:19 -574.630416 12.9886 BFGS: 35 13:26:19 -577.468792 13.2551 BFGS: 36 13:26:19 -580.650059 13.4784 BFGS: 37 13:26:20 -584.161103 13.5667 BFGS: 38 13:26:20 -587.689002 13.3114 BFGS: 39 13:26:20 -589.767699 12.9415 BFGS: 40 13:26:20 -591.250739 12.7674 BFGS: 41 13:26:21 -592.611143 12.6597 BFGS: 42 13:26:21 -593.924684 12.5702 BFGS: 43 13:26:21 -595.213651 12.4816 BFGS: 44 13:26:22 -596.489027 12.4001 BFGS: 45 13:26:22 -597.754989 12.3090 BFGS: 46 13:26:22 -598.997183 12.2364 BFGS: 47 13:26:22 -600.205685 12.3431 BFGS: 48 13:26:22 -601.392788 12.5272 BFGS: 49 13:26:23 -602.555973 12.7575 BFGS: 50 13:26:23 -603.700561 12.9725 BFGS: 51 13:26:23 -604.828726 13.2108 BFGS: 52 13:26:24 -605.945134 13.4418 BFGS: 53 13:26:25 -607.051933 13.6831 BFGS: 54 13:26:25 -608.153235 13.9268 BFGS: 55 13:26:26 -609.251449 14.1763 BFGS: 56 13:26:26 -610.348482 14.4288 BFGS: 57 13:26:27 -611.445914 14.6851 BFGS: 58 13:26:27 -612.543043 14.9451 BFGS: 59 13:26:28 -613.639832 15.2031 BFGS: 60 13:26:28 -614.736107 15.4623 BFGS: 61 13:26:29 -615.831382 15.7232 BFGS: 62 13:26:29 -616.924524 15.9845 BFGS: 63 13:26:30 -618.013706 16.2429 BFGS: 64 13:26:30 -619.098601 16.5027 BFGS: 65 13:26:30 -620.178174 16.7633 BFGS: 66 13:26:31 -621.252492 17.0271 BFGS: 67 13:26:32 -622.321107 17.2913 BFGS: 68 13:26:32 -623.384176 17.5554 BFGS: 69 13:26:32 -624.442073 17.8194 BFGS: 70 13:26:33 -625.495578 18.0852 BFGS: 71 13:26:33 -626.543968 18.3510 BFGS: 72 13:26:34 -627.587401 18.6212 BFGS: 73 13:26:34 -628.628170 18.8903 BFGS: 74 13:26:34 -629.665704 19.1581 BFGS: 75 13:26:35 -630.701657 19.4272 BFGS: 76 13:26:35 -631.737158 19.6967 BFGS: 77 13:26:36 -632.770973 19.9656 BFGS: 78 13:26:36 -633.802676 20.2345 BFGS: 79 13:26:37 -634.833001 20.5026 BFGS: 80 13:26:37 -635.860787 20.7760 BFGS: 81 13:26:38 -636.885401 21.0467 BFGS: 82 13:26:38 -637.907087 21.3173 BFGS: 83 13:26:38 -638.925790 21.5891 BFGS: 84 13:26:39 -639.941183 21.8634 BFGS: 85 13:26:39 -640.952508 22.1378 BFGS: 86 13:26:40 -641.957885 22.4106 BFGS: 87 13:26:40 -642.957445 22.6890 BFGS: 88 13:26:41 -643.950083 22.9589 BFGS: 89 13:26:41 -644.935943 23.2440 BFGS: 90 13:26:42 -645.912348 23.5120 BFGS: 91 13:26:42 -646.879584 23.7939 BFGS: 92 13:26:43 -647.834573 24.0538 BFGS: 93 13:26:43 -648.778534 24.3417 BFGS: 94 13:26:44 -649.707028 24.5932 BFGS: 95 13:26:44 -650.622369 24.8783 BFGS: 96 13:26:45 -651.520211 25.1202 BFGS: 97 13:26:46 -652.402453 25.3999 BFGS: 98 13:26:46 -653.267576 25.6309 BFGS: 99 13:26:47 -654.115172 25.8988 BFGS: 100 13:26:47 -654.942611 26.1166 BFGS: 101 13:26:48 -655.751781 26.3687 BFGS: 102 13:26:48 -656.541696 26.5733 BFGS: 103 13:26:49 -657.313155 26.8058 BFGS: 104 13:26:49 -658.068417 27.0015 BFGS: 105 13:26:49 -658.807689 27.2128 BFGS: 106 13:26:50 -659.535272 27.3976 BFGS: 107 13:26:50 -660.252800 27.5885 BFGS: 108 13:26:51 -660.963273 27.7598 BFGS: 109 13:26:51 -661.669213 27.9264 BFGS: 110 13:26:52 -662.374243 28.0863 BFGS: 111 13:26:53 -663.078946 28.2353 BFGS: 112 13:26:54 -663.785959 28.3768 BFGS: 113 13:26:54 -664.495986 28.5060 BFGS: 114 13:26:55 -665.209157 28.6266 BFGS: 115 13:26:55 -665.925832 28.7346 BFGS: 116 13:26:56 -666.644909 28.8304 BFGS: 117 13:26:56 -667.366599 28.9142 BFGS: 118 13:26:57 -668.089784 28.9871 BFGS: 119 13:26:57 -668.814874 29.0500 BFGS: 120 13:26:57 -669.540500 29.1014 BFGS: 121 13:26:58 -670.266774 29.1453 BFGS: 122 13:26:59 -670.991715 29.1796 BFGS: 123 13:26:59 -671.715808 29.2085 BFGS: 124 13:26:59 -672.437261 29.2337 BFGS: 125 13:27:00 -673.157385 29.2501 BFGS: 126 13:27:00 -673.871629 29.2645 BFGS: 127 13:27:01 -674.582331 29.2730 BFGS: 128 13:27:01 -675.285411 29.2820 BFGS: 129 13:27:02 -675.982321 29.2863 BFGS: 130 13:27:02 -676.669848 29.2953 BFGS: 131 13:27:03 -677.349046 29.2996 BFGS: 132 13:27:04 -678.018567 29.3146 BFGS: 133 13:27:04 -678.678175 29.3235 BFGS: 134 13:27:05 -679.327977 29.3469 BFGS: 135 13:27:05 -679.966617 29.3591 BFGS: 136 13:27:06 -680.595581 29.3919 BFGS: 137 13:27:07 -681.211517 29.3868 BFGS: 138 13:27:08 -681.818985 29.4282 BFGS: 139 13:27:08 -682.412472 29.4144 BFGS: 140 13:27:09 -682.997912 29.4436 BFGS: 141 13:27:09 -683.570296 29.4256 BFGS: 142 13:27:10 -684.133543 29.4253 BFGS: 143 13:27:10 -684.685511 29.3873 BFGS: 144 13:27:11 -685.227213 29.3470 BFGS: 145 13:27:12 -685.759223 29.2701 BFGS: 146 13:27:12 -686.282177 29.1814 BFGS: 147 13:27:13 -686.798112 29.0508 BFGS: 148 13:27:14 -687.309057 28.9124 BFGS: 149 13:27:14 -687.818357 28.7266 BFGS: 150 13:27:15 -688.330370 28.5487 BFGS: 151 13:27:15 -688.847256 28.3205 BFGS: 152 13:27:16 -689.376008 28.1098 BFGS: 153 13:27:17 -689.918249 27.8640 BFGS: 154 13:27:18 -690.480422 27.6285 BFGS: 155 13:27:18 -691.063445 27.3763 BFGS: 156 13:27:18 -691.670280 27.1258 BFGS: 157 13:27:19 -692.301028 26.8628 BFGS: 158 13:27:20 -692.956334 26.6002 BFGS: 159 13:27:21 -693.634414 26.3269 BFGS: 160 13:27:21 -694.334890 26.0457 BFGS: 161 13:27:22 -695.054204 25.7550 BFGS: 162 13:27:23 -695.791115 25.4538 BFGS: 163 13:27:23 -696.541296 25.1380 BFGS: 164 13:27:23 -697.302011 24.8124 BFGS: 165 13:27:24 -698.070443 24.4749 BFGS: 166 13:27:24 -698.843571 24.1293 BFGS: 167 13:27:25 -699.619773 23.7788 BFGS: 168 13:27:25 -700.396341 23.4230 BFGS: 169 13:27:26 -701.170994 23.0681 BFGS: 170 13:27:26 -701.942181 22.7166 BFGS: 171 13:27:27 -702.709501 22.3773 BFGS: 172 13:27:28 -703.471051 22.1590 BFGS: 173 13:27:29 -704.226793 21.9306 BFGS: 174 13:27:29 -704.975568 21.6853 BFGS: 175 13:27:29 -705.715862 21.4386 BFGS: 176 13:27:30 -706.445965 21.3702 BFGS: 177 13:27:30 -707.168794 21.4513 BFGS: 178 13:27:30 -707.876560 21.4554 BFGS: 179 13:27:31 -708.578617 21.5517 BFGS: 180 13:27:31 -709.263716 21.9012 BFGS: 181 13:27:31 -709.944582 22.2722 BFGS: 182 13:27:32 -710.616442 22.7873 BFGS: 183 13:27:33 -711.288175 23.5178 BFGS: 184 13:27:33 -711.957802 24.1589 BFGS: 185 13:27:34 -712.631796 24.7901 BFGS: 186 13:27:35 -713.309585 25.3906 BFGS: 187 13:27:35 -713.994636 25.9547 BFGS: 188 13:27:36 -714.687589 26.5119 BFGS: 189 13:27:36 -715.390397 27.0400 BFGS: 190 13:27:37 -716.102201 27.5679 BFGS: 191 13:27:38 -716.816930 28.0931 BFGS: 192 13:27:38 -717.544007 28.6104 BFGS: 193 13:27:39 -718.294021 29.1213 BFGS: 194 13:27:39 -719.076844 29.6192 BFGS: 195 13:27:40 -719.905876 30.1366 BFGS: 196 13:27:40 -720.795415 30.6272 BFGS: 197 13:27:41 -721.769824 31.1764 BFGS: 198 13:27:41 -722.855956 31.6435 BFGS: 199 13:27:42 -724.140424 32.4235 BFGS: 200 13:27:42 -725.427897 33.1300 BFGS: 201 13:27:43 -727.314094 32.9533 BFGS: 202 13:27:43 -729.237324 32.5995 BFGS: 203 13:27:44 -731.224068 32.4883 BFGS: 204 13:27:45 -733.631748 32.6035 BFGS: 205 13:27:46 -736.762061 32.9640 BFGS: 206 13:27:46 -740.885633 33.1204 BFGS: 207 13:27:47 -746.219015 33.7190 BFGS: 208 13:27:48 -753.234328 32.8812 BFGS: 209 13:27:48 -760.116759 34.8030 BFGS: 210 13:27:49 -766.405639 37.4460 BFGS: 211 13:27:49 -770.914390 39.5080 BFGS: 212 13:27:49 -774.655758 37.3633 BFGS: 213 13:27:50 -778.468869 36.2897 BFGS: 214 13:27:51 -782.279865 35.3200 BFGS: 215 13:27:51 -786.150992 34.4481 BFGS: 216 13:27:52 -789.996416 33.5238 BFGS: 217 13:27:53 -793.914069 32.6739 BFGS: 218 13:27:53 -797.760234 31.6982 BFGS: 219 13:27:54 -801.672394 30.8021 BFGS: 220 13:27:54 -805.480420 29.7567 BFGS: 221 13:27:55 -809.327496 28.7651 BFGS: 222 13:27:55 -813.061054 27.6569 BFGS: 223 13:27:56 -816.788722 26.5617 BFGS: 224 13:27:56 -820.409407 25.4004 BFGS: 225 13:27:57 -823.985630 24.2173 BFGS: 226 13:27:57 -827.465663 23.0218 BFGS: 227 13:27:58 -830.867191 21.7604 BFGS: 228 13:27:59 -834.184278 20.5408 BFGS: 229 13:27:59 -837.396499 19.2186 BFGS: 230 13:28:00 -840.524610 17.9705 BFGS: 231 13:28:00 -843.522445 16.5964 BFGS: 232 13:28:00 -846.424008 15.3036 BFGS: 233 13:28:01 -849.173010 13.8991 BFGS: 234 13:28:01 -851.794126 12.5521 BFGS: 235 13:28:02 -854.234411 11.1373 BFGS: 236 13:28:02 -856.501978 9.7681 BFGS: 237 13:28:03 -858.552020 8.3813 BFGS: 238 13:28:04 -860.384342 8.6174 BFGS: 239 13:28:04 -861.966154 8.1815 BFGS: 240 13:28:05 -863.309237 8.5417 BFGS: 241 13:28:05 -864.411443 8.6154 BFGS: 242 13:28:06 -865.318219 9.3814 BFGS: 243 13:28:07 -866.069136 10.1302 BFGS: 244 13:28:07 -866.743790 10.6577 BFGS: 245 13:28:08 -867.384209 11.0458 BFGS: 246 13:28:09 -868.032288 11.3433 BFGS: 247 13:28:09 -868.692234 11.4525 BFGS: 248 13:28:10 -869.370366 11.5948 BFGS: 249 13:28:10 -870.062798 11.5609 BFGS: 250 13:28:10 -870.764539 11.6044 BFGS: 251 13:28:11 -871.476718 11.4991 BFGS: 252 13:28:11 -872.190992 11.4781 BFGS: 253 13:28:11 -872.909788 11.3289 BFGS: 254 13:28:12 -873.626819 11.2627 BFGS: 255 13:28:13 -874.347422 11.0883 BFGS: 256 13:28:13 -875.062553 10.9906 BFGS: 257 13:28:14 -875.778590 10.7952 BFGS: 258 13:28:14 -876.484326 10.6733 BFGS: 259 13:28:15 -877.189465 10.5039 BFGS: 260 13:28:16 -877.887197 10.4519 BFGS: 261 13:28:16 -878.581979 10.4137 BFGS: 262 13:28:17 -879.267380 10.3208 BFGS: 263 13:28:17 -879.948954 10.2401 BFGS: 264 13:28:18 -880.620842 10.1133 BFGS: 265 13:28:19 -881.287897 9.9959 BFGS: 266 13:28:20 -881.943671 9.8369 BFGS: 267 13:28:21 -882.594038 9.6834 BFGS: 268 13:28:22 -883.235873 9.5005 BFGS: 269 13:28:23 -883.873571 9.3155 BFGS: 270 13:28:23 -884.503172 9.1051 BFGS: 271 13:28:24 -885.128066 8.8935 BFGS: 272 13:28:25 -885.744858 8.6608 BFGS: 273 13:28:26 -886.358911 8.4252 BFGS: 274 13:28:26 -886.965858 8.1731 BFGS: 275 13:28:27 -887.571009 7.9193 BFGS: 276 13:28:27 -888.169706 7.6527 BFGS: 277 13:28:28 -888.761074 7.3944 BFGS: 278 13:28:28 -889.338320 7.1276 BFGS: 279 13:28:29 -889.902480 6.8729 BFGS: 280 13:28:30 -890.458327 6.6193 BFGS: 281 13:28:30 -891.006077 6.4520 BFGS: 282 13:28:31 -891.549557 6.2949 BFGS: 283 13:28:31 -892.088833 6.2256 BFGS: 284 13:28:32 -892.627979 6.0899 BFGS: 285 13:28:32 -893.166526 6.0390 BFGS: 286 13:28:33 -893.708324 5.9257 BFGS: 287 13:28:33 -894.253036 5.8871 BFGS: 288 13:28:34 -894.804138 5.8005 BFGS: 289 13:28:34 -895.360472 5.7742 BFGS: 290 13:28:35 -895.925676 5.7133 BFGS: 291 13:28:35 -896.495244 5.7039 BFGS: 292 13:28:36 -897.060152 5.6622 BFGS: 293 13:28:36 -897.625508 5.6615 BFGS: 294 13:28:37 -898.183963 5.6423 BFGS: 295 13:28:37 -898.745183 5.6485 BFGS: 296 13:28:38 -899.305218 5.6285 BFGS: 297 13:28:38 -899.867326 5.7179 BFGS: 298 13:28:39 -900.431331 5.8552 BFGS: 299 13:28:39 -901.001033 5.9888 BFGS: 300 13:28:39 -901.574481 6.1029 BFGS: 301 13:28:40 -902.147175 6.2133 BFGS: 302 13:28:40 -902.718350 6.3012 BFGS: 303 13:28:41 -903.287225 6.3925 BFGS: 304 13:28:41 -903.852556 6.4932 BFGS: 305 13:28:42 -904.415702 6.7093 BFGS: 306 13:28:43 -904.976062 6.9400 BFGS: 307 13:28:44 -905.536119 7.1742 BFGS: 308 13:28:44 -906.096021 7.4163 BFGS: 309 13:28:45 -906.660269 7.6698 BFGS: 310 13:28:45 -907.231439 7.9301 BFGS: 311 13:28:46 -907.815692 8.2016 BFGS: 312 13:28:46 -908.416366 8.4893 BFGS: 313 13:28:46 -909.044538 8.7882 BFGS: 314 13:28:46 -909.702319 9.0968 BFGS: 315 13:28:47 -910.402321 9.4109 BFGS: 316 13:28:47 -911.150360 9.7386 BFGS: 317 13:28:48 -911.961667 10.0795 BFGS: 318 13:28:49 -912.808796 10.4042 BFGS: 319 13:28:49 -913.627763 10.6959 BFGS: 320 13:28:50 -914.431228 10.9496 BFGS: 321 13:28:50 -915.223342 11.1758 BFGS: 322 13:28:51 -916.012369 11.3702 BFGS: 323 13:28:52 -916.799603 11.5380 BFGS: 324 13:28:52 -917.588828 11.6806 BFGS: 325 13:28:53 -918.380487 11.8047 BFGS: 326 13:28:53 -919.176766 11.9060 BFGS: 327 13:28:54 -919.977418 11.9930 BFGS: 328 13:28:54 -920.783282 12.0607 BFGS: 329 13:28:55 -921.593554 12.1079 BFGS: 330 13:28:56 -922.408791 12.1407 BFGS: 331 13:28:56 -923.226893 12.1510 BFGS: 332 13:28:57 -924.047712 12.1412 BFGS: 333 13:28:58 -924.870472 12.1141 BFGS: 334 13:28:59 -925.694531 12.0674 BFGS: 335 13:28:59 -926.518983 12.0015 BFGS: 336 13:29:00 -927.342327 11.9226 BFGS: 337 13:29:00 -928.164138 11.8203 BFGS: 338 13:29:01 -928.974956 11.6962 BFGS: 339 13:29:01 -929.763064 11.5527 BFGS: 340 13:29:02 -930.527704 11.3952 BFGS: 341 13:29:02 -931.268473 11.2192 BFGS: 342 13:29:02 -931.985306 11.0245 BFGS: 343 13:29:03 -932.677955 10.8108 BFGS: 344 13:29:03 -933.345167 10.5836 BFGS: 345 13:29:04 -933.985917 10.3370 BFGS: 346 13:29:04 -934.599462 10.0755 BFGS: 347 13:29:05 -935.184018 9.7982 BFGS: 348 13:29:06 -935.738303 9.5049 BFGS: 349 13:29:07 -936.261143 9.1972 BFGS: 350 13:29:07 -936.735000 8.8894 BFGS: 351 13:29:08 -937.157419 8.5866 BFGS: 352 13:29:09 -937.534738 8.3385 BFGS: 353 13:29:10 -937.872664 8.2080 BFGS: 354 13:29:10 -938.176646 8.1069 BFGS: 355 13:29:11 -938.451525 8.0354 BFGS: 356 13:29:12 -938.701807 7.9926 BFGS: 357 13:29:13 -938.931300 7.9763 BFGS: 358 13:29:13 -939.143654 7.9837 BFGS: 359 13:29:14 -939.341982 8.0122 BFGS: 360 13:29:14 -939.528899 8.0544 BFGS: 361 13:29:15 -939.706535 8.1116 BFGS: 362 13:29:15 -939.876751 8.1773 BFGS: 363 13:29:16 -940.041109 8.2461 BFGS: 364 13:29:17 -940.200768 8.3194 BFGS: 365 13:29:18 -940.356832 8.3909 BFGS: 366 13:29:19 -940.509790 8.4589 BFGS: 367 13:29:19 -940.660201 8.5235 BFGS: 368 13:29:19 -940.808558 8.5802 BFGS: 369 13:29:20 -940.955109 8.6290 BFGS: 370 13:29:21 -941.100115 8.6687 BFGS: 371 13:29:21 -941.243823 8.6993 BFGS: 372 13:29:22 -941.386026 8.7201 BFGS: 373 13:29:22 -941.527018 8.7312 BFGS: 374 13:29:23 -941.666609 8.7321 BFGS: 375 13:29:24 -941.804985 8.7251 BFGS: 376 13:29:24 -941.941966 8.7050 BFGS: 377 13:29:25 -942.077574 8.6842 BFGS: 378 13:29:26 -942.211797 8.6465 BFGS: 379 13:29:26 -942.344722 8.6110 BFGS: 380 13:29:27 -942.476112 8.5594 BFGS: 381 13:29:27 -942.606206 8.5187 BFGS: 382 13:29:28 -942.734522 8.4543 BFGS: 383 13:29:28 -942.861396 8.4011 BFGS: 384 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-950.352918 5.1608 BFGS: 569 13:31:07 -950.365228 5.1589 BFGS: 570 13:31:07 -950.377196 5.1568 BFGS: 571 13:31:08 -950.388822 5.1546 BFGS: 572 13:31:08 -950.400106 5.1522 BFGS: 573 13:31:09 -950.411053 5.1492 BFGS: 574 13:31:09 -950.421663 5.1463 BFGS: 575 13:31:10 -950.431922 5.1434 BFGS: 576 13:31:10 -950.441828 5.1408 BFGS: 577 13:31:11 -950.451395 5.1376 BFGS: 578 13:31:11 -950.460619 5.1344 BFGS: 579 13:31:12 -950.469511 5.1305 BFGS: 580 13:31:13 -950.478067 5.1265 BFGS: 581 13:31:14 -950.486298 5.1219 BFGS: 582 13:31:14 -950.494221 5.1168 BFGS: 583 13:31:14 -950.501873 5.1087 BFGS: 584 13:31:15 -950.509210 5.1029 BFGS: 585 13:31:15 -950.516236 5.0961 BFGS: 586 13:31:15 -950.522970 5.0883 BFGS: 587 13:31:16 -950.529433 5.0798 BFGS: 588 13:31:16 -950.535672 5.0699 BFGS: 589 13:31:16 -950.541700 5.0588 BFGS: 590 13:31:17 -950.547563 5.0460 BFGS: 591 13:31:18 -950.553320 5.0313 BFGS: 592 13:31:18 -950.559062 5.0139 BFGS: 593 13:31:19 -950.564923 4.9930 BFGS: 594 13:31:20 -950.571135 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-951.961804 3.5645 BFGS: 648 13:31:47 -951.984845 3.5373 BFGS: 649 13:31:48 -952.007567 3.5105 BFGS: 650 13:31:48 -952.029999 3.4840 BFGS: 651 13:31:49 -952.052166 3.4578 BFGS: 652 13:31:49 -952.074082 3.4319 BFGS: 653 13:31:50 -952.095759 3.4059 BFGS: 654 13:31:51 -952.117203 3.3801 BFGS: 655 13:31:51 -952.138418 3.3541 BFGS: 656 13:31:52 -952.159406 3.3281 BFGS: 657 13:31:52 -952.180253 3.3005 BFGS: 658 13:31:53 -952.200840 3.2735 BFGS: 659 13:31:53 -952.221163 3.2466 BFGS: 660 13:31:54 -952.241229 3.2196 BFGS: 661 13:31:54 -952.261039 3.1935 BFGS: 662 13:31:55 -952.280592 3.1664 BFGS: 663 13:31:55 -952.299865 3.1390 BFGS: 664 13:31:56 -952.318860 3.1112 BFGS: 665 13:31:57 -952.337573 3.0832 BFGS: 666 13:31:57 -952.355997 3.0549 BFGS: 667 13:31:57 -952.374155 3.0257 BFGS: 668 13:31:57 -952.391885 2.9982 BFGS: 669 13:31:58 -952.409364 2.9749 BFGS: 670 13:31:58 -952.426689 2.9459 BFGS: 671 13:31:59 -952.443674 2.9162 BFGS: 672 13:31:59 -952.460307 2.8862 BFGS: 673 13:32:00 -952.476591 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700 13:32:11 -952.771012 1.9799 BFGS: 701 13:32:12 -952.776413 1.9467 BFGS: 702 13:32:12 -952.781446 1.9128 BFGS: 703 13:32:13 -952.786109 1.8788 BFGS: 704 13:32:13 -952.790413 1.8462 BFGS: 705 13:32:14 -952.794368 1.8125 BFGS: 706 13:32:14 -952.797973 1.7786 BFGS: 707 13:32:15 -952.801238 1.7447 BFGS: 708 13:32:15 -952.804170 1.7108 BFGS: 709 13:32:16 -952.806778 1.6769 BFGS: 710 13:32:17 -952.809070 1.6431 BFGS: 711 13:32:17 -952.811071 1.6098 BFGS: 712 13:32:18 -952.812783 1.5750 BFGS: 713 13:32:18 -952.814205 1.5409 BFGS: 714 13:32:19 -952.815354 1.5073 BFGS: 715 13:32:19 -952.816248 1.4740 BFGS: 716 13:32:20 -952.816907 1.4414 BFGS: 717 13:32:20 -952.817363 1.4092 BFGS: 718 13:32:21 -952.817664 1.3781 BFGS: 719 13:32:21 -952.817831 1.3608 BFGS: 720 13:32:21 -952.818014 1.3462 BFGS: 721 13:32:22 -952.818319 1.3335 BFGS: 722 13:32:22 -952.818813 1.3328 BFGS: 723 13:32:23 -952.819352 1.3495 BFGS: 724 13:32:23 -952.819663 1.3778 BFGS: 725 13:32:23 -952.819949 1.4059 BFGS: 726 13:32:23 -952.820291 1.4343 BFGS: 727 13:32:24 -952.820860 1.4555 BFGS: 728 13:32:25 -952.822315 1.4844 BFGS: 729 13:32:25 -952.824757 1.5130 BFGS: 730 13:32:25 -952.828556 1.5386 BFGS: 731 13:32:26 -952.833988 1.5581 BFGS: 732 13:32:26 -952.840575 1.5717 BFGS: 733 13:32:27 -952.847942 1.5782 BFGS: 734 13:32:27 -952.855052 1.5828 BFGS: 735 13:32:28 -952.862258 1.5846 BFGS: 736 13:32:28 -952.869322 1.5855 BFGS: 737 13:32:28 -952.876242 1.5864 BFGS: 738 13:32:29 -952.883043 1.5872 BFGS: 739 13:32:29 -952.889755 1.5880 BFGS: 740 13:32:30 -952.896397 1.5888 BFGS: 741 13:32:30 -952.902983 1.5897 BFGS: 742 13:32:31 -952.909523 1.5905 BFGS: 743 13:32:32 -952.916020 1.5912 BFGS: 744 13:32:32 -952.922476 1.5919 BFGS: 745 13:32:33 -952.928892 1.5925 BFGS: 746 13:32:34 -952.935269 1.5930 BFGS: 747 13:32:34 -952.941607 1.5945 BFGS: 748 13:32:34 -952.947939 1.5950 BFGS: 749 13:32:35 -952.954209 1.5953 BFGS: 750 13:32:35 -952.960414 1.5954 BFGS: 751 13:32:36 -952.966550 1.5955 BFGS: 752 13:32:36 -952.972620 1.5954 BFGS: 753 13:32:37 -952.978584 1.5958 BFGS: 754 13:32:37 -952.984511 1.5960 BFGS: 755 13:32:38 -952.990435 1.5958 BFGS: 756 13:32:39 -952.996270 1.5955 BFGS: 757 13:32:39 -953.002008 1.5950 BFGS: 758 13:32:40 -953.007650 1.5944 BFGS: 759 13:32:40 -953.013197 1.5935 BFGS: 760 13:32:41 -953.018570 1.5940 BFGS: 761 13:32:41 -953.023964 1.5931 BFGS: 762 13:32:41 -953.029252 1.5914 BFGS: 763 13:32:42 -953.034408 1.5910 BFGS: 764 13:32:42 -953.039490 1.5899 BFGS: 765 13:32:43 -953.044463 1.5887 BFGS: 766 13:32:43 -953.049324 1.5873 BFGS: 767 13:32:44 -953.054073 1.5859 BFGS: 768 13:32:44 -953.058722 1.5843 BFGS: 769 13:32:44 -953.063584 1.5815 BFGS: 770 13:32:45 -953.068102 1.5801 BFGS: 771 13:32:45 -953.072471 1.5783 BFGS: 772 13:32:46 -953.076689 1.5765 BFGS: 773 13:32:46 -953.080773 1.5744 BFGS: 774 13:32:47 -953.084721 1.5724 BFGS: 775 13:32:47 -953.088547 1.5701 BFGS: 776 13:32:48 -953.092120 1.5706 BFGS: 777 13:32:48 -953.095742 1.5681 BFGS: 778 13:32:49 -953.099199 1.5659 BFGS: 779 13:32:49 -953.102526 1.5634 BFGS: 780 13:32:50 -953.105717 1.5608 BFGS: 781 13:32:50 -953.108775 1.5581 BFGS: 782 13:32:50 -953.111699 1.5553 BFGS: 783 13:32:51 -953.114491 1.5523 BFGS: 784 13:32:51 -953.117151 1.5492 BFGS: 785 13:32:52 -953.119677 1.5461 BFGS: 786 13:32:52 -953.122071 1.5428 BFGS: 787 13:32:53 -953.124331 1.5394 BFGS: 788 13:32:53 -953.126458 1.5359 BFGS: 789 13:32:53 -953.128452 1.5323 BFGS: 790 13:32:54 -953.130313 1.5286 BFGS: 791 13:32:54 -953.132041 1.5248 BFGS: 792 13:32:55 -953.133639 1.5232 BFGS: 793 13:32:55 -953.135125 1.5183 BFGS: 794 13:32:56 -953.136451 1.5146 BFGS: 795 13:32:56 -953.137658 1.5101 BFGS: 796 13:32:57 -953.138726 1.5059 BFGS: 797 13:32:57 -953.139669 1.5013 BFGS: 798 13:32:57 -953.140480 1.4968 BFGS: 799 13:32:58 -953.141167 1.4919 BFGS: 800 13:32:58 -953.141728 1.4871 BFGS: 801 13:32:58 -953.142170 1.4819 BFGS: 802 13:32:59 -953.142495 1.4767 BFGS: 803 13:32:59 -953.142711 1.4710 BFGS: 804 13:33:00 -953.142830 1.4653 BFGS: 805 13:33:00 -953.142876 1.4611 BFGS: 806 13:33:00 -953.142915 1.4580 BFGS: 807 13:33:01 -953.142968 1.4527 BFGS: 808 13:33:02 -953.143029 1.4507 BFGS: 809 13:33:02 -953.143074 1.4464 BFGS: 810 13:33:03 -953.143099 1.4515 BFGS: 811 13:33:03 -953.143116 1.4504 BFGS: 812 13:33:04 -953.143131 1.4524 BFGS: 813 13:33:04 -953.143145 1.4525 BFGS: 814 13:33:04 -953.143153 1.4521 BFGS: 815 13:33:05 -953.143159 1.4512 BFGS: 816 13:33:05 -953.143164 1.4503 BFGS: 817 13:33:06 -953.143169 1.4495 BFGS: 818 13:33:06 -953.143173 1.4492 BFGS: 819 13:33:07 -953.143175 1.4492 BFGS: 820 13:33:07 -953.143176 1.4493 BFGS: 821 13:33:08 -953.143177 1.4492 BFGS: 822 13:33:08 -953.143178 1.4489 BFGS: 823 13:33:09 -953.143178 1.4485 BFGS: 824 13:33:09 -953.143178 1.4482 BFGS: 825 13:33:10 -953.143178 1.4480 BFGS: 826 13:33:11 -953.143179 1.4480 BFGS: 827 13:33:12 -953.143179 1.4479 BFGS: 828 13:33:13 -953.143179 1.4479 BFGS: 829 13:33:13 -953.143179 1.4480 BFGS: 830 13:33:13 -953.143179 1.4479 BFGS: 831 13:33:14 -953.143179 1.4479 BFGS: 832 13:33:14 -953.143179 1.4478 BFGS: 833 13:33:15 -953.143179 1.4477 BFGS: 834 13:33:15 -953.143179 1.4476 BFGS: 835 13:33:16 -953.143179 1.4477 BFGS: 836 13:33:16 -953.143179 1.4477 BFGS: 837 13:33:16 -953.143179 1.4477 BFGS: 838 13:33:16 -953.143179 1.4478 BFGS: 839 13:33:17 -953.143179 1.4478 BFGS: 840 13:33:17 -953.143179 1.4478 BFGS: 841 13:33:17 -953.143179 1.4478 BFGS: 842 13:33:18 -953.143179 1.4478 BFGS: 843 13:33:18 -953.143179 1.4478 BFGS: 844 13:33:18 -953.143179 1.4478 BFGS: 845 13:33:19 -953.143179 1.4478 BFGS: 846 13:33:19 -953.143179 1.4478 BFGS: 847 13:33:19 -953.143179 1.4478 BFGS: 848 13:33:20 -953.143179 1.4478 BFGS: 849 13:33:20 -953.143179 1.4478 BFGS: 850 13:33:21 -953.143179 1.4478 BFGS: 851 13:33:22 -953.143179 1.4478 BFGS: 852 13:33:22 -953.143179 1.4478 BFGS: 853 13:33:23 -953.143179 1.4478 BFGS: 854 13:33:23 -953.143179 1.4478 BFGS: 855 13:33:23 -953.143179 1.4478 BFGS: 856 13:33:24 -953.143179 1.4478 BFGS: 857 13:33:24 -953.143179 1.4479 BFGS: 858 13:33:25 -953.143179 1.4479 BFGS: 859 13:33:25 -953.143179 1.4480 BFGS: 860 13:33:26 -953.143179 1.4481 BFGS: 861 13:33:27 -953.143180 1.4483 BFGS: 862 13:33:28 -953.143181 1.4486 BFGS: 863 13:33:28 -953.143183 1.4492 BFGS: 864 13:33:29 -953.143190 1.4500 BFGS: 865 13:33:30 -953.143209 1.4515 BFGS: 866 13:33:30 -953.143258 1.4538 BFGS: 867 13:33:32 -953.143386 1.4577 BFGS: 868 13:33:32 -953.143724 1.4640 BFGS: 869 13:33:33 -953.144609 1.4779 BFGS: 870 13:33:33 -953.146640 1.4943 BFGS: 871 13:33:34 -953.150265 1.5133 BFGS: 872 13:33:34 -953.156144 1.5351 BFGS: 873 13:33:34 -953.164850 1.5604 BFGS: 874 13:33:35 -953.176878 1.5895 BFGS: 875 13:33:35 -953.192661 1.6237 BFGS: 876 13:33:36 -953.212600 1.6616 BFGS: 877 13:33:36 -953.236829 1.7052 BFGS: 878 13:33:37 -953.265890 1.7497 BFGS: 879 13:33:37 -953.299902 1.7985 BFGS: 880 13:33:38 -953.338839 1.8488 BFGS: 881 13:33:38 -953.381529 1.8941 BFGS: 882 13:33:38 -953.428485 1.9390 BFGS: 883 13:33:39 -953.478729 1.9761 BFGS: 884 13:33:39 -953.531711 2.0077 BFGS: 885 13:33:40 -953.586680 2.0318 BFGS: 886 13:33:41 -953.642671 2.0505 BFGS: 887 13:33:41 -953.700317 2.0619 BFGS: 888 13:33:42 -953.758680 2.0673 BFGS: 889 13:33:42 -953.816308 2.0868 BFGS: 890 13:33:43 -953.876227 2.1206 BFGS: 891 13:33:43 -953.936401 2.1540 BFGS: 892 13:33:43 -953.997899 2.1784 BFGS: 893 13:33:44 -954.058993 2.2021 BFGS: 894 13:33:44 -954.118514 2.2266 BFGS: 895 13:33:44 -954.181058 2.2470 BFGS: 896 13:33:45 -954.241887 2.2702 BFGS: 897 13:33:45 -954.301192 2.2891 BFGS: 898 13:33:46 -954.359511 2.3081 BFGS: 899 13:33:46 -954.432591 2.3468 BFGS: 900 13:33:46 -954.498253 2.3544 BFGS: 901 13:33:47 -954.564752 2.3622 BFGS: 902 13:33:47 -954.713975 2.3860 BFGS: 903 13:33:48 -955.137912 2.3850 BFGS: 904 13:33:48 -955.252407 2.4092 BFGS: 905 13:33:49 -955.348322 2.4466 BFGS: 906 13:33:49 -955.426385 2.4784 BFGS: 907 13:33:49 -955.499478 2.4964 BFGS: 908 13:33:50 -955.572390 2.5094 BFGS: 909 13:33:51 -955.645509 2.5173 BFGS: 910 13:33:51 -955.725151 2.5156 BFGS: 911 13:33:52 -955.807754 2.5060 BFGS: 912 13:33:52 -955.898330 2.4905 BFGS: 913 13:33:52 -956.002809 2.4537 BFGS: 914 13:33:52 -956.128456 2.4007 BFGS: 915 13:33:53 -956.314330 2.2612 BFGS: 916 13:33:53 -956.414099 2.1947 BFGS: 917 13:33:53 -956.465133 2.1512 BFGS: 918 13:33:54 -956.503100 2.1120 BFGS: 919 13:33:54 -956.533992 2.0785 BFGS: 920 13:33:54 -956.561803 2.0461 BFGS: 921 13:33:55 -956.587224 2.0184 BFGS: 922 13:33:55 -956.610903 1.9900 BFGS: 923 13:33:55 -956.632918 1.9636 BFGS: 924 13:33:56 -956.654004 1.9372 BFGS: 925 13:33:56 -956.674072 1.9124 BFGS: 926 13:33:57 -956.693563 1.8877 BFGS: 927 13:33:57 -956.712364 1.8636 BFGS: 928 13:33:57 -956.730759 1.8396 BFGS: 929 13:33:57 -956.748699 1.8164 BFGS: 930 13:33:58 -956.766340 1.7927 BFGS: 931 13:33:58 -956.783640 1.7694 BFGS: 932 13:33:59 -956.800713 1.7457 BFGS: 933 13:33:59 -956.817529 1.7223 BFGS: 934 13:33:59 -956.834166 1.6986 BFGS: 935 13:34:00 -956.850602 1.6750 BFGS: 936 13:34:00 -956.866890 1.6511 BFGS: 937 13:34:00 -956.883016 1.6272 BFGS: 938 13:34:00 -956.899014 1.6031 BFGS: 939 13:34:01 -956.914875 1.5788 BFGS: 940 13:34:01 -956.930622 1.5543 BFGS: 941 13:34:01 -956.946248 1.5297 BFGS: 942 13:34:02 -956.961778 1.5047 BFGS: 943 13:34:02 -956.976817 1.4806 BFGS: 944 13:34:03 -956.992048 1.4568 BFGS: 945 13:34:03 -957.007173 1.4304 BFGS: 946 13:34:04 -957.022237 1.4049 BFGS: 947 13:34:04 -957.037207 1.3785 BFGS: 948 13:34:05 -957.052085 1.3523 BFGS: 949 13:34:05 -957.066865 1.3256 BFGS: 950 13:34:06 -957.081540 1.2987 BFGS: 951 13:34:06 -957.096118 1.2714 BFGS: 952 13:34:07 -957.110659 1.2442 BFGS: 953 13:34:07 -957.125070 1.2167 BFGS: 954 13:34:08 -957.139392 1.1884 BFGS: 955 13:34:08 -957.153547 1.1599 BFGS: 956 13:34:09 -957.167536 1.1310 BFGS: 957 13:34:09 -957.181373 1.1016 BFGS: 958 13:34:10 -957.195033 1.0718 BFGS: 959 13:34:10 -957.208523 1.0416 BFGS: 960 13:34:11 -957.221821 1.0111 BFGS: 961 13:34:11 -957.234927 0.9802 BFGS: 962 13:34:12 -957.247820 0.9489 BFGS: 963 13:34:13 -957.260497 0.9172 BFGS: 964 13:34:13 -957.272938 0.8852 BFGS: 965 13:34:13 -957.285144 0.8524 BFGS: 966 13:34:14 -957.297032 0.8207 BFGS: 967 13:34:14 -957.308754 0.7889 BFGS: 968 13:34:14 -957.320154 0.7553 BFGS: 969 13:34:15 -957.331255 0.7216 BFGS: 970 13:34:15 -957.341989 0.6876 BFGS: 971 13:34:16 -957.352442 0.6534 BFGS: 972 13:34:16 -957.362517 0.6193 BFGS: 973 13:34:16 -957.372252 0.5851 BFGS: 974 13:34:17 -957.381538 0.5524 BFGS: 975 13:34:17 -957.390446 0.5259 BFGS: 976 13:34:18 -957.399036 0.5016 BFGS: 977 13:34:18 -957.406986 0.4787 BFGS: 978 13:34:18 -957.414485 0.4540 BFGS: 979 13:34:18 -957.421461 0.4288 BFGS: 980 13:34:18 -957.427918 0.4025 BFGS: 981 13:34:19 -957.433830 0.3751 BFGS: 982 13:34:19 -957.439185 0.3467 BFGS: 983 13:34:19 -957.443965 0.3171 BFGS: 984 13:34:19 -957.448159 0.2863 BFGS: 985 13:34:19 -957.451754 0.2541 BFGS: 986 13:34:20 -957.454742 0.2205 BFGS: 987 13:34:20 -957.457118 0.1852 BFGS: 988 13:34:20 -957.458885 0.1479 BFGS: 989 13:34:21 -957.460053 0.1079 BFGS: 990 13:34:21 -957.460657 0.0635 BFGS: 991 13:34:22 -957.460836 0.0426 BFGS: 992 13:34:22 -957.461102 0.0342 BFGS: 993 13:34:22 -957.461328 0.0209 BFGS: 994 13:34:23 -957.461419 0.0104 BFGS: 995 13:34:23 -957.461434 0.0059 BFGS: 996 13:34:24 -957.461435 0.0040 BFGS: 997 13:34:24 -957.461435 0.0011 BFGS: 998 13:34:25 -957.461436 0.0009 BFGS: 999 13:34:25 -957.461436 0.0003 BFGS: 1000 13:34:25 -957.461436 0.0002 BFGS: 1001 13:34:26 -957.461436 0.0001 BFGS: 1002 13:34:26 -957.461436 0.0000 BFGS: 1003 13:34:26 -957.461436 0.0000 BFGS: 1004 13:34:27 -957.461436 0.0000 BFGS: 1005 13:34:27 -957.461436 0.0000 BFGS: 1006 13:34:28 -957.461436 0.0000 BFGS: 1007 13:34:28 -957.461436 0.0000 BFGS: 1008 13:34:28 -957.461436 0.0000 BFGS: 1009 13:34:29 -957.461436 0.0000 BFGS: 1010 13:34:29 -957.461436 0.0000 BFGS: 1011 13:34:30 -957.461436 0.0000 BFGS: 1012 13:34:30 -957.461436 0.0000 BFGS: 1013 13:34:31 -957.461436 0.0000 Minimization converged after 1013 steps. Maximum force component: 7.788742315657186e-09 eV/Angstrom Maximum stress component: 1.2015292080139295e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', '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'] basis = [[6.88729142e-01 9.98944310e-01 5.43677090e-01] [3.11270858e-01 9.98944310e-01 9.56322910e-01] [1.88729142e-01 4.98944310e-01 5.43677090e-01] [8.11270858e-01 4.98944310e-01 9.56322910e-01] [3.11270858e-01 1.05569044e-03 4.56322910e-01] [6.88729142e-01 1.05569044e-03 4.36770896e-02] [8.11270858e-01 5.01055690e-01 4.56322910e-01] [1.88729142e-01 5.01055690e-01 4.36770896e-02] [9.25062733e-16 1.70442478e-01 2.50000000e-01] [5.00000000e-01 6.70442478e-01 2.50000000e-01] [3.38250869e-15 8.29557522e-01 7.50000000e-01] [5.00000000e-01 3.29557522e-01 7.50000000e-01] [5.12108224e-01 6.00577080e-01 6.92434614e-01] [4.87891776e-01 6.00577080e-01 8.07565386e-01] [1.21082244e-02 1.00577080e-01 6.92434614e-01] [9.87891776e-01 1.00577080e-01 8.07565386e-01] [4.87891776e-01 3.99422920e-01 3.07565386e-01] [5.12108224e-01 3.99422920e-01 1.92434614e-01] [9.87891776e-01 8.99422920e-01 3.07565386e-01] [1.21082244e-02 8.99422920e-01 1.92434614e-01] [6.11317379e-01 3.56896630e-01 6.96989806e-01] [3.88682621e-01 3.56896630e-01 8.03010194e-01] [1.11317379e-01 8.56896630e-01 6.96989806e-01] [8.88682621e-01 8.56896630e-01 8.03010194e-01] [3.88682621e-01 6.43103370e-01 3.03010194e-01] [6.11317379e-01 6.43103370e-01 1.96989806e-01] [8.88682621e-01 1.43103370e-01 3.03010194e-01] [1.11317379e-01 1.43103370e-01 1.96989806e-01] [8.34536816e-01 1.47629408e-01 8.02984794e-01] [1.65463184e-01 1.47629408e-01 6.97015206e-01] [3.34536816e-01 6.47629408e-01 8.02984794e-01] [6.65463184e-01 6.47629408e-01 6.97015206e-01] [1.65463184e-01 8.52370592e-01 1.97015206e-01] [8.34536816e-01 8.52370592e-01 3.02984794e-01] [6.65463184e-01 3.52370592e-01 1.97015206e-01] [3.34536816e-01 3.52370592e-01 3.02984794e-01] [2.10627035e-16 1.00000000e+00 1.55746531e-16] [1.48086454e-15 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.88814348e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.34187079e-01 9.78853457e-01 7.68862422e-01] [3.65812921e-01 9.78853457e-01 7.31137578e-01] [1.34187079e-01 4.78853457e-01 7.68862422e-01] [8.65812921e-01 4.78853457e-01 7.31137578e-01] [3.65812921e-01 2.11465433e-02 2.31137578e-01] [6.34187079e-01 2.11465433e-02 2.68862422e-01] [8.65812921e-01 5.21146543e-01 2.31137578e-01] [1.34187079e-01 5.21146543e-01 2.68862422e-01]] cellpar = Cell([[8.396782788599882, -1.6497018380985888e-17, 1.691496983511531], [2.352900051953916e-17, 4.288106263853046, -1.8283096652503084e-17], [-7.824059923513036, -7.759330578172253e-18, 6.655836037098504]]) forces = [[-1.99682547e-09 3.18758678e-09 4.17126501e-09] [ 1.99682547e-09 3.18758678e-09 -4.17126501e-09] [-1.99682547e-09 3.18758678e-09 4.17126501e-09] [ 1.99682547e-09 3.18758678e-09 -4.17126501e-09] [ 1.99682547e-09 -3.18758678e-09 -4.17126501e-09] [-1.99682547e-09 -3.18758678e-09 4.17126501e-09] [ 1.99682547e-09 -3.18758678e-09 -4.17126501e-09] [-1.99682547e-09 -3.18758678e-09 4.17126501e-09] [-4.26877456e-26 -7.78874232e-09 3.31666711e-26] [-4.27124340e-26 -7.78874232e-09 3.31876732e-26] [ 4.27124340e-26 7.78874232e-09 -3.31876732e-26] [ 4.26877456e-26 7.78874232e-09 -3.31666711e-26] [ 2.06519324e-09 -1.39694850e-09 2.26998325e-09] [-2.06519324e-09 -1.39694850e-09 -2.26998325e-09] [ 2.06519324e-09 -1.39694850e-09 2.26998325e-09] [-2.06519324e-09 -1.39694850e-09 -2.26998325e-09] [-2.06519324e-09 1.39694850e-09 -2.26998325e-09] [ 2.06519324e-09 1.39694850e-09 2.26998325e-09] [-2.06519324e-09 1.39694850e-09 -2.26998325e-09] [ 2.06519324e-09 1.39694850e-09 2.26998325e-09] [ 1.19506866e-10 1.98113796e-09 1.47580059e-09] [-1.19506866e-10 1.98113796e-09 -1.47580059e-09] [ 1.19506866e-10 1.98113796e-09 1.47580059e-09] [-1.19506866e-10 1.98113796e-09 -1.47580059e-09] [-1.19506866e-10 -1.98113796e-09 -1.47580059e-09] [ 1.19506866e-10 -1.98113796e-09 1.47580059e-09] [-1.19506866e-10 -1.98113796e-09 -1.47580059e-09] [ 1.19506866e-10 -1.98113796e-09 1.47580059e-09] [ 5.11233647e-09 -6.98717120e-10 -2.93237789e-09] [-5.11233647e-09 -6.98717120e-10 2.93237789e-09] [ 5.11233647e-09 -6.98717120e-10 -2.93237789e-09] [-5.11233647e-09 -6.98717120e-10 2.93237789e-09] [-5.11233647e-09 6.98717120e-10 2.93237789e-09] [ 5.11233647e-09 6.98717120e-10 -2.93237789e-09] [-5.11233647e-09 6.98717120e-10 2.93237789e-09] [ 5.11233647e-09 6.98717120e-10 -2.93237789e-09] [-2.96260560e-28 1.35308776e-29 2.52025384e-28] [ 1.48488869e-46 2.70617551e-29 -1.15382561e-46] [ 9.87535199e-29 6.76543878e-30 -8.40084615e-29] [-1.97507040e-28 -1.95873041e-46 1.68016923e-28] [ 1.12030149e-09 -4.93315330e-09 1.45277779e-09] [-1.12030149e-09 -4.93315330e-09 -1.45277779e-09] [ 1.12030149e-09 -4.93315330e-09 1.45277779e-09] [-1.12030149e-09 -4.93315330e-09 -1.45277779e-09] [-1.12030149e-09 4.93315330e-09 -1.45277779e-09] [ 1.12030149e-09 4.93315330e-09 1.45277779e-09] [-1.12030149e-09 4.93315330e-09 -1.45277779e-09] [ 1.12030149e-09 4.93315330e-09 1.45277779e-09]] stress = [ 1.12768779e-10 7.39333994e-11 1.20152921e-10 -1.95543608e-29 2.10305205e-11 -5.40581564e-28] energy per atom = -19.94711324249909 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0