element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_gh2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.178', '0.97388912', '0.53089293', '77.5653', '0.85547657', '0.75914073', '0.90156947', '0.88940569', '0.73338116', '0.38911088', '0.81119318', '0.87188646', '0.13432788', '0.37403541', '0.31896317', '0.79550105', '0.67100394', '0.82070635', '0.41129064', '0.84664328', '0.86136549', '0.46695906', '0.39701308', '0.38718031', '0.95531743', '0.76595522', '0.88793193', '0.34995355', '0.38750062', '0.28026395', '0.5883036'] 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', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.85547657 0. ] [0. 0.75914073 0.5 ] [0.09843053 0. 0.11059431] [0.26661884 0. 0.61088912] [0.18880682 0.87188646 0.86567212] [0.62596459 0.31896317 0.20449895] [0.32899606 0.82070635 0.58870936] [0.15335672 0.86136549 0.53304094] [0.60298692 0.38718031 0.04468257] [0.23404478 0.88793193 0.65004645] [0.61249938 0.28026395 0.4116964 ]] spacegroup = 12 cell = [[14.178, 0, 0], [0, 13.8078, 0], [1.6207647411772, 0, 7.3504320045666]] ========================================= Step Time Energy fmax BFGS: 0 17:25:29 -292.928070 22.3193 BFGS: 1 17:25:29 -326.119958 19.3980 BFGS: 2 17:25:29 -358.751949 17.6997 BFGS: 3 17:25:29 -383.503961 14.7378 BFGS: 4 17:25:29 -406.286929 13.9909 BFGS: 5 17:25:29 -424.345363 14.4618 BFGS: 6 17:25:29 -438.824427 10.9921 BFGS: 7 17:25:29 -450.474810 8.0920 BFGS: 8 17:25:29 -460.836036 6.9088 BFGS: 9 17:25:29 -468.490462 5.0985 BFGS: 10 17:25:29 -473.324684 5.0897 BFGS: 11 17:25:30 -476.925299 3.6107 BFGS: 12 17:25:30 -479.114692 3.7721 BFGS: 13 17:25:30 -480.875727 4.3362 BFGS: 14 17:25:30 -482.740065 4.7875 BFGS: 15 17:25:30 -484.686352 5.1038 BFGS: 16 17:25:30 -486.638495 5.5329 BFGS: 17 17:25:30 -488.539608 5.9084 BFGS: 18 17:25:30 -490.428124 6.2472 BFGS: 19 17:25:30 -492.340120 7.5802 BFGS: 20 17:25:30 -494.285860 9.6495 BFGS: 21 17:25:30 -496.257965 12.0495 BFGS: 22 17:25:30 -498.244726 14.8564 BFGS: 23 17:25:30 -500.233201 18.0167 BFGS: 24 17:25:30 -502.215325 21.2261 BFGS: 25 17:25:30 -504.201971 23.9433 BFGS: 26 17:25:30 -506.277571 25.4709 BFGS: 27 17:25:31 -508.503803 25.8842 BFGS: 28 17:25:31 -510.861993 25.6202 BFGS: 29 17:25:31 -513.268537 25.3857 BFGS: 30 17:25:31 -515.732468 24.8044 BFGS: 31 17:25:31 -518.189249 24.4578 BFGS: 32 17:25:31 -520.678911 23.9330 BFGS: 33 17:25:31 -523.187661 23.3397 BFGS: 34 17:25:32 -525.703029 22.6787 BFGS: 35 17:25:32 -528.229094 21.8609 BFGS: 36 17:25:32 -530.729806 20.9991 BFGS: 37 17:25:32 -533.211249 19.9655 BFGS: 38 17:25:32 -535.631404 18.9895 BFGS: 39 17:25:33 -538.018780 17.8597 BFGS: 40 17:25:33 -540.332906 16.8966 BFGS: 41 17:25:33 -542.627412 15.7583 BFGS: 42 17:25:34 -544.848861 14.8879 BFGS: 43 17:25:34 -547.079258 13.7796 BFGS: 44 17:25:34 -549.237562 13.0004 BFGS: 45 17:25:35 -551.420755 11.9800 BFGS: 46 17:25:35 -553.544790 11.2307 BFGS: 47 17:25:35 -555.684183 10.3523 BFGS: 48 17:25:35 -557.789696 9.6265 BFGS: 49 17:25:35 -559.899354 8.8923 BFGS: 50 17:25:35 -561.995954 8.2555 BFGS: 51 17:25:36 -564.093605 7.6965 BFGS: 52 17:25:36 -566.191311 7.2617 BFGS: 53 17:25:36 -568.347592 6.3959 BFGS: 54 17:25:36 -570.466820 5.9376 BFGS: 55 17:25:36 -572.549985 6.0722 BFGS: 56 17:25:36 -574.630245 6.2450 BFGS: 57 17:25:37 -576.732453 6.4466 BFGS: 58 17:25:37 -578.927622 6.5937 BFGS: 59 17:25:37 -581.343773 6.7393 BFGS: 60 17:25:37 -584.143781 6.7079 BFGS: 61 17:25:37 -587.281647 6.7752 BFGS: 62 17:25:37 -590.393471 7.2122 BFGS: 63 17:25:38 -593.635379 7.6850 BFGS: 64 17:25:38 -596.790175 8.1280 BFGS: 65 17:25:38 -599.800436 8.3091 BFGS: 66 17:25:38 -602.526195 7.9956 BFGS: 67 17:25:38 -605.439142 7.2431 BFGS: 68 17:25:38 -608.292188 6.9944 BFGS: 69 17:25:38 -610.549269 6.9973 BFGS: 70 17:25:39 -612.669162 7.1168 BFGS: 71 17:25:39 -614.723731 7.2335 BFGS: 72 17:25:39 -616.782341 7.4119 BFGS: 73 17:25:39 -618.840637 7.5792 BFGS: 74 17:25:39 -620.957837 7.6697 BFGS: 75 17:25:39 -623.171896 7.7537 BFGS: 76 17:25:39 -625.523499 7.8073 BFGS: 77 17:25:40 -628.057056 7.8582 BFGS: 78 17:25:40 -630.814556 7.9184 BFGS: 79 17:25:40 -633.811267 8.0584 BFGS: 80 17:25:40 -636.972910 8.4395 BFGS: 81 17:25:40 -640.141998 9.4390 BFGS: 82 17:25:40 -643.285285 9.6490 BFGS: 83 17:25:40 -646.326744 9.0192 BFGS: 84 17:25:41 -649.811806 10.2264 BFGS: 85 17:25:41 -653.338125 10.7115 BFGS: 86 17:25:41 -657.177069 11.5232 BFGS: 87 17:25:41 -661.251646 12.2222 BFGS: 88 17:25:41 -665.656892 13.0169 BFGS: 89 17:25:41 -670.365171 13.7211 BFGS: 90 17:25:42 -675.431831 14.4107 BFGS: 91 17:25:42 -680.817387 14.9443 BFGS: 92 17:25:42 -686.531766 15.3285 BFGS: 93 17:25:42 -691.073898 15.3673 BFGS: 94 17:25:42 -696.291417 15.4410 BFGS: 95 17:25:43 -701.569932 15.7895 BFGS: 96 17:25:43 -706.768368 16.1342 BFGS: 97 17:25:43 -711.855098 16.6005 BFGS: 98 17:25:43 -716.653515 17.1517 BFGS: 99 17:25:43 -720.996604 17.6754 BFGS: 100 17:25:43 -724.660507 18.0422 BFGS: 101 17:25:44 -727.659878 18.0556 BFGS: 102 17:25:44 -730.040702 17.9849 BFGS: 103 17:25:44 -732.144398 17.6390 BFGS: 104 17:25:44 -733.969016 17.4718 BFGS: 105 17:25:44 -735.667193 17.2147 BFGS: 106 17:25:44 -737.255160 17.0225 BFGS: 107 17:25:45 -738.799370 16.8448 BFGS: 108 17:25:45 -740.294240 16.6569 BFGS: 109 17:25:45 -741.777069 16.4924 BFGS: 110 17:25:45 -743.244916 16.3252 BFGS: 111 17:25:45 -744.713345 16.1644 BFGS: 112 17:25:45 -746.187351 16.0038 BFGS: 113 17:25:46 -747.668630 15.8396 BFGS: 114 17:25:46 -749.172583 15.6847 BFGS: 115 17:25:46 -750.722226 15.5250 BFGS: 116 17:25:46 -752.347296 15.3706 BFGS: 117 17:25:46 -754.085361 15.2154 BFGS: 118 17:25:47 -755.985356 15.0624 BFGS: 119 17:25:47 -758.105891 14.9111 BFGS: 120 17:25:47 -760.510053 14.7655 BFGS: 121 17:25:47 -763.255442 14.6249 BFGS: 122 17:25:47 -766.386950 14.4913 BFGS: 123 17:25:47 -769.944270 14.3718 BFGS: 124 17:25:48 -773.973136 14.2441 BFGS: 125 17:25:48 -778.514378 14.1307 BFGS: 126 17:25:48 -783.633833 14.0082 BFGS: 127 17:25:48 -789.204033 13.8951 BFGS: 128 17:25:48 -794.963443 13.7583 BFGS: 129 17:25:49 -801.110511 13.6439 BFGS: 130 17:25:49 -807.061504 13.4867 BFGS: 131 17:25:49 -811.792904 13.3329 BFGS: 132 17:25:49 -814.547205 13.1093 BFGS: 133 17:25:49 -816.476764 12.9271 BFGS: 134 17:25:49 -818.110546 12.7054 BFGS: 135 17:25:50 -819.531411 12.5850 BFGS: 136 17:25:50 -820.873416 12.3870 BFGS: 137 17:25:50 -822.117238 12.3190 BFGS: 138 17:25:51 -823.326462 12.1605 BFGS: 139 17:25:51 -824.491461 12.0788 BFGS: 140 17:25:51 -825.626872 11.9820 BFGS: 141 17:25:52 -826.740519 11.9042 BFGS: 142 17:25:52 -827.836855 11.8302 BFGS: 143 17:25:52 -828.922283 11.7656 BFGS: 144 17:25:53 -829.999276 11.7032 BFGS: 145 17:25:53 -831.071887 11.6497 BFGS: 146 17:25:53 -832.142067 11.5955 BFGS: 147 17:25:53 -833.212376 11.5558 BFGS: 148 17:25:53 -834.283739 11.5047 BFGS: 149 17:25:54 -835.359466 11.4691 BFGS: 150 17:25:54 -836.439388 11.4211 BFGS: 151 17:25:54 -837.526167 11.3888 BFGS: 152 17:25:54 -838.618655 11.3471 BFGS: 153 17:25:54 -839.713528 11.3072 BFGS: 154 17:25:54 -840.814641 11.2663 BFGS: 155 17:25:55 -841.925598 11.2271 BFGS: 156 17:25:55 -843.050843 11.1870 BFGS: 157 17:25:55 -844.196794 11.1462 BFGS: 158 17:25:55 -845.368049 11.1084 BFGS: 159 17:25:55 -846.573759 11.0694 BFGS: 160 17:25:55 -847.828670 11.0330 BFGS: 161 17:25:56 -849.147831 10.9952 BFGS: 162 17:25:56 -850.558484 10.9595 BFGS: 163 17:25:56 -852.096423 10.9209 BFGS: 164 17:25:56 -853.813878 10.8816 BFGS: 165 17:25:56 -855.770997 10.8325 BFGS: 166 17:25:56 -858.005746 10.7778 BFGS: 167 17:25:57 -860.456822 10.7367 BFGS: 168 17:25:57 -862.708709 10.7118 BFGS: 169 17:25:57 -864.383809 10.6016 BFGS: 170 17:25:57 -865.818652 10.4322 BFGS: 171 17:25:57 -867.177997 10.2391 BFGS: 172 17:25:57 -868.522690 10.0567 BFGS: 173 17:25:58 -869.879819 9.8901 BFGS: 174 17:25:58 -871.264646 9.7498 BFGS: 175 17:25:58 -872.687329 9.6334 BFGS: 176 17:25:58 -874.155600 9.5528 BFGS: 177 17:25:58 -875.676842 9.5050 BFGS: 178 17:25:58 -877.258396 9.5104 BFGS: 179 17:25:59 -878.902110 9.5488 BFGS: 180 17:25:59 -880.604536 9.6530 BFGS: 181 17:25:59 -882.319450 9.7824 BFGS: 182 17:26:00 -884.057984 9.9869 BFGS: 183 17:26:00 -885.828017 10.1510 BFGS: 184 17:26:00 -887.683179 10.6257 BFGS: 185 17:26:00 -889.530192 11.5036 BFGS: 186 17:26:01 -891.549580 11.7599 BFGS: 187 17:26:01 -893.622375 12.2800 BFGS: 188 17:26:01 -895.889671 12.4227 BFGS: 189 17:26:02 -898.140177 13.9337 BFGS: 190 17:26:02 -900.475502 15.0240 BFGS: 191 17:26:02 -902.767813 16.3102 BFGS: 192 17:26:02 -904.917212 17.6142 BFGS: 193 17:26:03 -906.882093 18.9378 BFGS: 194 17:26:03 -908.729810 19.9278 BFGS: 195 17:26:03 -910.588027 20.7715 BFGS: 196 17:26:04 -912.575979 21.1271 BFGS: 197 17:26:04 -914.656037 22.1761 BFGS: 198 17:26:04 -916.866468 24.0998 BFGS: 199 17:26:05 -919.122188 25.6823 BFGS: 200 17:26:05 -921.424782 27.2622 BFGS: 201 17:26:05 -923.721544 28.8272 BFGS: 202 17:26:05 -925.974312 30.3363 BFGS: 203 17:26:06 -928.178136 31.7823 BFGS: 204 17:26:06 -930.328830 33.1636 BFGS: 205 17:26:06 -932.421019 34.4438 BFGS: 206 17:26:07 -934.456843 35.6351 BFGS: 207 17:26:07 -936.433686 36.6898 BFGS: 208 17:26:07 -938.362032 37.6489 BFGS: 209 17:26:08 -940.238970 38.4263 BFGS: 210 17:26:08 -942.082581 39.1263 BFGS: 211 17:26:08 -943.900109 39.6188 BFGS: 212 17:26:08 -945.721707 40.0934 BFGS: 213 17:26:09 -947.561687 40.3812 BFGS: 214 17:26:09 -949.412557 40.7034 BFGS: 215 17:26:09 -951.276895 40.8736 BFGS: 216 17:26:09 -953.106204 40.9958 BFGS: 217 17:26:10 -954.925993 41.0611 BFGS: 218 17:26:10 -956.715297 41.1438 BFGS: 219 17:26:10 -958.515015 41.2613 BFGS: 220 17:26:11 -960.298401 41.4356 BFGS: 221 17:26:11 -962.114088 41.7335 BFGS: 222 17:26:11 -963.876320 41.7826 BFGS: 223 17:26:11 -965.725176 42.2168 BFGS: 224 17:26:12 -967.616646 41.9395 BFGS: 225 17:26:12 -969.765246 42.1292 BFGS: 226 17:26:12 -972.096006 41.3514 BFGS: 227 17:26:13 -974.772044 41.3380 BFGS: 228 17:26:13 -977.549448 39.8422 BFGS: 229 17:26:13 -980.761275 39.4831 BFGS: 230 17:26:13 -983.985680 37.5001 BFGS: 231 17:26:14 -987.696365 36.3140 BFGS: 232 17:26:14 -991.483755 34.0362 BFGS: 233 17:26:15 -995.697042 31.9118 BFGS: 234 17:26:15 -1000.073118 29.1871 BFGS: 235 17:26:15 -1004.597980 26.3140 BFGS: 236 17:26:16 -1008.804263 23.4170 BFGS: 237 17:26:16 -1012.529690 20.6671 BFGS: 238 17:26:16 -1015.859626 18.0504 BFGS: 239 17:26:16 -1018.874729 16.2053 BFGS: 240 17:26:17 -1021.626051 14.7127 BFGS: 241 17:26:17 -1024.018868 13.5866 BFGS: 242 17:26:17 -1026.186007 13.6745 BFGS: 243 17:26:17 -1028.125244 13.8017 BFGS: 244 17:26:18 -1030.027099 13.9847 BFGS: 245 17:26:18 -1031.901035 14.2125 BFGS: 246 17:26:18 -1033.793972 14.4656 BFGS: 247 17:26:19 -1035.712324 14.7469 BFGS: 248 17:26:19 -1037.660714 15.0470 BFGS: 249 17:26:19 -1039.636740 15.3642 BFGS: 250 17:26:19 -1041.637078 15.6934 BFGS: 251 17:26:20 -1043.656743 16.0315 BFGS: 252 17:26:20 -1045.689593 16.3751 BFGS: 253 17:26:20 -1047.732152 16.7220 BFGS: 254 17:26:21 -1049.782433 17.0699 BFGS: 255 17:26:21 -1051.836981 17.4165 BFGS: 256 17:26:21 -1053.893145 17.7591 BFGS: 257 17:26:21 -1055.948864 18.0953 BFGS: 258 17:26:22 -1058.002778 18.4283 BFGS: 259 17:26:22 -1060.052610 18.7443 BFGS: 260 17:26:22 -1062.102066 19.0519 BFGS: 261 17:26:23 -1064.148367 19.3406 BFGS: 262 17:26:23 -1066.197937 19.6147 BFGS: 263 17:26:23 -1068.253542 19.8741 BFGS: 264 17:26:23 -1070.318482 20.1183 BFGS: 265 17:26:24 -1072.396969 20.3472 BFGS: 266 17:26:24 -1074.494127 20.5603 BFGS: 267 17:26:24 -1076.613971 20.7612 BFGS: 268 17:26:24 -1078.759564 20.9360 BFGS: 269 17:26:25 -1080.936303 21.0833 BFGS: 270 17:26:25 -1083.148512 21.1952 BFGS: 271 17:26:25 -1085.396864 21.2564 BFGS: 272 17:26:26 -1087.687045 21.2506 BFGS: 273 17:26:26 -1090.019682 21.1517 BFGS: 274 17:26:26 -1092.392968 20.9322 BFGS: 275 17:26:26 -1094.800276 20.5529 BFGS: 276 17:26:27 -1097.227102 19.9802 BFGS: 277 17:26:27 -1099.650074 19.1917 BFGS: 278 17:26:27 -1102.041030 18.1718 BFGS: 279 17:26:28 -1104.373183 17.0068 BFGS: 280 17:26:28 -1106.632500 17.5995 BFGS: 281 17:26:28 -1108.808898 18.0659 BFGS: 282 17:26:29 -1110.899493 18.3629 BFGS: 283 17:26:29 -1112.905573 18.4891 BFGS: 284 17:26:29 -1114.828801 18.4378 BFGS: 285 17:26:29 -1116.686749 18.2595 BFGS: 286 17:26:30 -1118.481208 17.9461 BFGS: 287 17:26:30 -1120.238279 17.5920 BFGS: 288 17:26:30 -1121.941226 17.1197 BFGS: 289 17:26:31 -1123.629056 16.6921 BFGS: 290 17:26:31 -1125.257242 16.1126 BFGS: 291 17:26:31 -1126.881660 15.6431 BFGS: 292 17:26:32 -1128.447902 15.0114 BFGS: 293 17:26:32 -1130.001329 14.4637 BFGS: 294 17:26:32 -1131.509930 13.8159 BFGS: 295 17:26:33 -1132.992139 13.1953 BFGS: 296 17:26:33 -1134.434784 12.5228 BFGS: 297 17:26:33 -1135.842721 11.8926 BFGS: 298 17:26:34 -1137.210587 12.1493 BFGS: 299 17:26:34 -1138.537902 12.3763 BFGS: 300 17:26:34 -1139.822832 12.5828 BFGS: 301 17:26:34 -1141.064878 12.7644 BFGS: 302 17:26:35 -1142.264389 12.9247 BFGS: 303 17:26:35 -1143.420195 13.0613 BFGS: 304 17:26:35 -1144.533462 13.1742 BFGS: 305 17:26:36 -1145.604676 13.2622 BFGS: 306 17:26:36 -1146.635360 13.3300 BFGS: 307 17:26:37 -1147.626860 13.3753 BFGS: 308 17:26:37 -1148.580912 13.3982 BFGS: 309 17:26:37 -1149.499080 13.4008 BFGS: 310 17:26:38 -1150.383128 13.3820 BFGS: 311 17:26:38 -1151.235048 13.3439 BFGS: 312 17:26:38 -1152.055294 13.2878 BFGS: 313 17:26:39 -1152.845618 13.2152 BFGS: 314 17:26:39 -1153.607439 13.1263 BFGS: 315 17:26:39 -1154.342124 13.0230 BFGS: 316 17:26:39 -1155.051171 12.9060 BFGS: 317 17:26:40 -1155.735976 12.7789 BFGS: 318 17:26:40 -1156.398092 12.6402 BFGS: 319 17:26:41 -1157.038987 12.4955 BFGS: 320 17:26:41 -1157.660359 12.3411 BFGS: 321 17:26:41 -1158.263718 12.1850 BFGS: 322 17:26:42 -1158.850938 12.0201 BFGS: 323 17:26:42 -1159.423476 11.8610 BFGS: 324 17:26:42 -1159.983006 11.6887 BFGS: 325 17:26:42 -1160.530697 11.5242 BFGS: 326 17:26:43 -1161.068456 11.3495 BFGS: 327 17:26:43 -1161.596666 11.1852 BFGS: 328 17:26:43 -1162.117731 11.0062 BFGS: 329 17:26:43 -1162.631839 10.8431 BFGS: 330 17:26:44 -1163.140847 10.6635 BFGS: 331 17:26:44 -1163.644566 10.4999 BFGS: 332 17:26:44 -1164.144975 10.3228 BFGS: 333 17:26:45 -1164.641567 10.1555 BFGS: 334 17:26:45 -1165.136375 9.9856 BFGS: 335 17:26:45 -1165.628328 9.8125 BFGS: 336 17:26:46 -1166.119720 9.6456 BFGS: 337 17:26:46 -1166.609621 9.4685 BFGS: 338 17:26:46 -1167.099653 9.3062 BFGS: 339 17:26:46 -1167.589047 9.1255 BFGS: 340 17:26:47 -1168.079122 8.9639 BFGS: 341 17:26:47 -1168.569141 8.7797 BFGS: 342 17:26:47 -1169.060066 8.6204 BFGS: 343 17:26:48 -1169.551196 8.4330 BFGS: 344 17:26:48 -1170.043803 8.2744 BFGS: 345 17:26:48 -1170.537038 8.2379 BFGS: 346 17:26:49 -1171.032306 8.3606 BFGS: 347 17:26:49 -1171.527828 8.4973 BFGS: 348 17:26:49 -1172.025323 8.6129 BFGS: 349 17:26:49 -1172.523588 8.7419 BFGS: 350 17:26:50 -1173.023662 8.8529 BFGS: 351 17:26:50 -1173.524532 8.9776 BFGS: 352 17:26:50 -1174.027693 9.0845 BFGS: 353 17:26:51 -1174.531691 9.2046 BFGS: 354 17:26:51 -1175.037793 9.3098 BFGS: 355 17:26:51 -1175.545144 9.4266 BFGS: 356 17:26:51 -1176.054323 9.5318 BFGS: 357 17:26:51 -1176.564877 9.6458 BFGS: 358 17:26:52 -1177.077484 9.7507 BFGS: 359 17:26:52 -1177.591668 9.8636 BFGS: 360 17:26:52 -1178.107902 9.9700 BFGS: 361 17:26:53 -1178.625854 10.0827 BFGS: 362 17:26:53 -1179.145867 10.1906 BFGS: 363 17:26:53 -1179.667465 10.3042 BFGS: 364 17:26:54 -1180.191116 10.4145 BFGS: 365 17:26:54 -1180.716683 10.5298 BFGS: 366 17:26:54 -1181.244482 10.6421 BFGS: 367 17:26:54 -1181.774278 10.7609 BFGS: 368 17:26:55 -1182.306032 10.8783 BFGS: 369 17:26:55 -1182.839424 10.9999 BFGS: 370 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-1805.919753 23.1237 BFGS: 1782 17:37:20 -1806.234259 22.4150 BFGS: 1783 17:37:21 -1806.546405 21.6938 BFGS: 1784 17:37:21 -1806.860188 20.9350 BFGS: 1785 17:37:22 -1807.175618 20.1702 BFGS: 1786 17:37:22 -1807.496370 19.3729 BFGS: 1787 17:37:23 -1807.824782 18.5563 BFGS: 1788 17:37:23 -1808.160446 17.7327 BFGS: 1789 17:37:24 -1808.514751 16.8829 BFGS: 1790 17:37:25 -1808.885440 16.0307 BFGS: 1791 17:37:25 -1809.281159 15.1750 BFGS: 1792 17:37:26 -1809.700929 14.3464 BFGS: 1793 17:37:27 -1810.150573 13.5591 BFGS: 1794 17:37:27 -1810.620263 12.8604 BFGS: 1795 17:37:28 -1811.109070 12.2593 BFGS: 1796 17:37:28 -1811.528921 11.8711 BFGS: 1797 17:37:29 -1811.897076 11.6205 BFGS: 1798 17:37:29 -1812.225286 11.4618 BFGS: 1799 17:37:30 -1812.528493 11.3551 BFGS: 1800 17:37:30 -1812.810417 11.2758 BFGS: 1801 17:37:31 -1813.082511 11.2006 BFGS: 1802 17:37:32 -1813.341320 11.1331 BFGS: 1803 17:37:32 -1813.596626 11.0530 BFGS: 1804 17:37:33 -1813.843015 10.9741 BFGS: 1805 17:37:33 -1814.090069 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1978 17:39:12 -1862.394977 12.0477 BFGS: 1979 17:39:13 -1862.447261 11.9378 BFGS: 1980 17:39:14 -1862.496856 11.8226 BFGS: 1981 17:39:15 -1862.541903 11.7037 BFGS: 1982 17:39:15 -1862.581944 11.5803 BFGS: 1983 17:39:15 -1862.618271 11.4626 BFGS: 1984 17:39:16 -1862.649858 11.3514 BFGS: 1985 17:39:16 -1862.677735 11.2334 BFGS: 1986 17:39:17 -1862.702040 11.1332 BFGS: 1987 17:39:17 -1862.722726 10.9737 BFGS: 1988 17:39:18 -1862.742739 10.8782 BFGS: 1989 17:39:19 -1862.762406 10.7443 BFGS: 1990 17:39:20 -1862.779401 10.6899 BFGS: 1991 17:39:20 -1862.794841 10.6702 BFGS: 1992 17:39:21 -1862.806879 10.7183 BFGS: 1993 17:39:21 -1862.816416 10.7900 BFGS: 1994 17:39:22 -1862.824003 10.8445 BFGS: 1995 17:39:22 -1862.832236 10.8866 BFGS: 1996 17:39:23 -1862.838939 10.8775 BFGS: 1997 17:39:24 -1862.844740 10.8517 BFGS: 1998 17:39:25 -1862.848109 10.8399 BFGS: 1999 17:39:25 -1862.851422 10.8462 BFGS: 2000 17:39:26 -1862.852945 10.8347 BFGS: 2001 17:39:26 -1862.854731 10.8470 BFGS: 2002 17:39:27 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18.8289 BFGS: 2392 17:43:01 -2053.204010 18.8355 BFGS: 2393 17:43:02 -2053.204089 18.8431 BFGS: 2394 17:43:02 -2053.204137 18.8407 BFGS: 2395 17:43:03 -2053.204174 18.8377 BFGS: 2396 17:43:03 -2053.204198 18.8225 BFGS: 2397 17:43:04 -2053.204211 18.8242 BFGS: 2398 17:43:04 -2053.204228 18.8204 BFGS: 2399 17:43:05 -2053.204231 18.8205 BFGS: 2400 17:43:06 -2053.204235 18.8171 BFGS: 2401 17:43:06 -2053.204236 18.8168 BFGS: 2402 17:43:07 -2053.204237 18.8152 BFGS: 2403 17:43:07 -2053.204237 18.8152 BFGS: 2404 17:43:08 -2053.204238 18.8148 BFGS: 2405 17:43:08 -2053.204238 18.8149 BFGS: 2406 17:43:09 -2053.204238 18.8150 BFGS: 2407 17:43:09 -2053.204238 18.8151 BFGS: 2408 17:43:10 -2053.204238 18.8152 BFGS: 2409 17:43:10 -2053.204238 18.8152 BFGS: 2410 17:43:11 -2053.204238 18.8152 BFGS: 2411 17:43:11 -2053.204238 18.8151 BFGS: 2412 17:43:11 -2053.204239 18.8146 BFGS: 2413 17:43:12 -2053.204242 18.8137 BFGS: 2414 17:43:12 -2053.204248 18.8119 BFGS: 2415 17:43:13 -2053.204264 18.8086 BFGS: 2416 17:43:13 -2053.204304 18.8030 BFGS: 2417 17:43:13 -2053.204407 18.7934 BFGS: 2418 17:43:14 -2053.204672 18.7774 BFGS: 2419 17:43:15 -2053.205353 18.7501 BFGS: 2420 17:43:15 -2053.207100 18.7142 BFGS: 2421 17:43:16 -2053.211280 18.6514 BFGS: 2422 17:43:16 -2053.223317 18.5306 BFGS: 2423 17:43:17 -2053.253028 18.3400 BFGS: 2424 17:43:17 -2053.330908 18.0080 BFGS: 2425 17:43:18 -2053.496915 17.5474 BFGS: 2426 17:43:18 -2053.760659 17.0576 BFGS: 2427 17:43:19 -2054.154357 16.5090 BFGS: 2428 17:43:19 -2054.718218 15.8611 BFGS: 2429 17:43:20 -2055.530061 15.0359 BFGS: 2430 17:43:20 -2056.681231 15.3702 BFGS: 2431 17:43:21 -2057.827585 15.9233 BFGS: 2432 17:43:21 -2058.948415 16.2143 BFGS: 2433 17:43:22 -2060.070234 16.3102 BFGS: 2434 17:43:22 -2061.180476 16.2344 BFGS: 2435 17:43:23 -2062.275591 16.0136 BFGS: 2436 17:43:23 -2063.329686 15.6741 BFGS: 2437 17:43:24 -2064.362463 15.2169 BFGS: 2438 17:43:24 -2065.348353 14.6628 BFGS: 2439 17:43:24 -2066.301621 14.0111 BFGS: 2440 17:43:25 -2067.178322 13.2937 BFGS: 2441 17:43:25 -2067.936220 12.5618 BFGS: 2442 17:43:25 -2068.611693 11.7954 BFGS: 2443 17:43:26 -2069.206668 11.0080 BFGS: 2444 17:43:26 -2069.733956 10.1924 BFGS: 2445 17:43:27 -2070.191140 9.3690 BFGS: 2446 17:43:27 -2070.595286 8.5021 BFGS: 2447 17:43:28 -2070.936252 7.6314 BFGS: 2448 17:43:28 -2071.228548 7.0089 BFGS: 2449 17:43:29 -2071.462209 6.7478 BFGS: 2450 17:43:29 -2071.646014 6.9212 BFGS: 2451 17:43:30 -2071.778702 7.2205 BFGS: 2452 17:43:30 -2071.866601 7.5817 BFGS: 2453 17:43:31 -2071.918799 7.9385 BFGS: 2454 17:43:31 -2071.940532 8.1490 BFGS: 2455 17:43:32 -2071.956559 8.4683 BFGS: 2456 17:43:32 -2071.960634 8.6530 BFGS: 2457 17:43:32 -2071.972238 8.9080 BFGS: 2458 17:43:33 -2071.979756 9.0809 BFGS: 2459 17:43:33 -2072.000202 9.1773 BFGS: 2460 17:43:33 -2072.040741 9.2358 BFGS: 2461 17:43:34 -2072.134990 9.2108 BFGS: 2462 17:43:34 -2072.337084 8.8152 BFGS: 2463 17:43:34 -2072.565462 8.5287 BFGS: 2464 17:43:35 -2072.877613 8.1058 BFGS: 2465 17:43:35 -2073.191811 7.7654 BFGS: 2466 17:43:36 -2073.507333 7.4453 BFGS: 2467 17:43:36 -2073.830128 7.1440 BFGS: 2468 17:43:36 -2074.153601 6.8627 BFGS: 2469 17:43:37 -2074.480543 6.5831 BFGS: 2470 17:43:37 -2074.807127 6.3163 BFGS: 2471 17:43:37 -2075.132670 6.0518 BFGS: 2472 17:43:38 -2075.456460 5.7812 BFGS: 2473 17:43:38 -2075.769764 5.5301 BFGS: 2474 17:43:38 -2076.079434 5.2668 BFGS: 2475 17:43:39 -2076.384713 5.0009 BFGS: 2476 17:43:39 -2076.680643 4.7294 BFGS: 2477 17:43:40 -2076.963175 4.4603 BFGS: 2478 17:43:40 -2077.239202 4.1829 BFGS: 2479 17:43:41 -2077.502218 3.9023 BFGS: 2480 17:43:41 -2077.752382 3.6134 BFGS: 2481 17:43:42 -2077.987176 3.3225 BFGS: 2482 17:43:42 -2078.205846 3.0249 BFGS: 2483 17:43:43 -2078.407199 2.7214 BFGS: 2484 17:43:43 -2078.586851 2.4250 BFGS: 2485 17:43:44 -2078.749011 2.1179 BFGS: 2486 17:43:45 -2078.889283 1.8386 BFGS: 2487 17:43:45 -2079.006290 1.5683 BFGS: 2488 17:43:46 -2079.099727 1.2886 BFGS: 2489 17:43:46 -2079.167112 1.1483 BFGS: 2490 17:43:46 -2079.205854 1.0982 BFGS: 2491 17:43:47 -2079.214950 1.1366 BFGS: 2492 17:43:47 -2079.215457 1.1580 BFGS: 2493 17:43:48 -2079.218773 1.1400 BFGS: 2494 17:43:49 -2079.219727 1.1981 BFGS: 2495 17:43:49 -2079.221722 1.2157 BFGS: 2496 17:43:50 -2079.225579 1.2736 BFGS: 2497 17:43:51 -2079.233179 1.4028 BFGS: 2498 17:43:51 -2079.245381 1.6012 BFGS: 2499 17:43:52 -2079.259224 1.8040 BFGS: 2500 17:43:52 -2079.267225 1.8358 BFGS: 2501 17:43:53 -2079.269357 1.7613 BFGS: 2502 17:43:53 -2079.269776 1.6960 BFGS: 2503 17:43:53 -2079.269957 1.6646 BFGS: 2504 17:43:54 -2079.270044 1.6362 BFGS: 2505 17:43:54 -2079.270082 1.6290 BFGS: 2506 17:43:55 -2079.270102 1.6196 BFGS: 2507 17:43:55 -2079.270107 1.6177 BFGS: 2508 17:43:56 -2079.270109 1.6194 BFGS: 2509 17:43:56 -2079.270111 1.6230 BFGS: 2510 17:43:57 -2079.270111 1.6235 BFGS: 2511 17:43:57 -2079.270111 1.6241 BFGS: 2512 17:43:57 -2079.270111 1.6243 BFGS: 2513 17:43:58 -2079.270111 1.6249 BFGS: 2514 17:43:58 -2079.270112 1.6259 BFGS: 2515 17:43:59 -2079.270113 1.6274 BFGS: 2516 17:43:59 -2079.270117 1.6301 BFGS: 2517 17:44:00 -2079.270128 1.6343 BFGS: 2518 17:44:00 -2079.270155 1.6415 BFGS: 2519 17:44:00 -2079.270226 1.6529 BFGS: 2520 17:44:01 -2079.270412 1.6716 BFGS: 2521 17:44:01 -2079.270903 1.7015 BFGS: 2522 17:44:02 -2079.272176 1.7481 BFGS: 2523 17:44:02 -2079.275166 1.8142 BFGS: 2524 17:44:03 -2079.284266 1.9328 BFGS: 2525 17:44:03 -2079.306132 2.0955 BFGS: 2526 17:44:03 -2079.362325 2.2889 BFGS: 2527 17:44:04 -2079.461584 2.4137 BFGS: 2528 17:44:04 -2079.556964 2.3743 BFGS: 2529 17:44:05 -2079.642077 2.2811 BFGS: 2530 17:44:05 -2079.722696 2.1523 BFGS: 2531 17:44:06 -2079.798480 2.0074 BFGS: 2532 17:44:06 -2079.868764 1.8485 BFGS: 2533 17:44:07 -2079.933266 1.6851 BFGS: 2534 17:44:07 -2079.992008 1.5188 BFGS: 2535 17:44:08 -2080.044447 1.3544 BFGS: 2536 17:44:08 -2080.091060 1.1884 BFGS: 2537 17:44:09 -2080.131666 1.0272 BFGS: 2538 17:44:10 -2080.166422 0.8683 BFGS: 2539 17:44:10 -2080.195475 0.7142 BFGS: 2540 17:44:11 -2080.219030 0.5647 BFGS: 2541 17:44:11 -2080.237305 0.4209 BFGS: 2542 17:44:12 -2080.250634 0.2832 BFGS: 2543 17:44:12 -2080.259401 0.1610 BFGS: 2544 17:44:12 -2080.263770 0.0471 BFGS: 2545 17:44:13 -2080.264420 0.0114 BFGS: 2546 17:44:13 -2080.264432 0.0071 BFGS: 2547 17:44:14 -2080.264439 0.0028 BFGS: 2548 17:44:14 -2080.264439 0.0009 BFGS: 2549 17:44:15 -2080.264439 0.0004 BFGS: 2550 17:44:16 -2080.264439 0.0001 BFGS: 2551 17:44:16 -2080.264439 0.0000 BFGS: 2552 17:44:17 -2080.264439 0.0000 BFGS: 2553 17:44:17 -2080.264439 0.0000 BFGS: 2554 17:44:18 -2080.264439 0.0000 BFGS: 2555 17:44:18 -2080.264439 0.0000 BFGS: 2556 17:44:19 -2080.264439 0.0000 BFGS: 2557 17:44:19 -2080.264439 0.0000 BFGS: 2558 17:44:20 -2080.264439 0.0000 Minimization converged after 2558 steps. Maximum force component: 1.8850185451071266e-08 eV/Angstrom Maximum stress component: 8.580404467938428e-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', '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 = [[7.58507669e-31 8.40692554e-01 1.23052098e-29] [5.00000000e-01 3.40692554e-01 1.00000000e+00] [0.00000000e+00 1.59307446e-01 0.00000000e+00] [5.00000000e-01 6.59307446e-01 1.00000000e+00] [1.09899733e-17 8.41032048e-01 5.00000000e-01] [5.00000000e-01 3.41032048e-01 5.00000000e-01] [4.26033697e-17 1.58967952e-01 5.00000000e-01] [5.00000000e-01 6.58967952e-01 5.00000000e-01] [1.83015041e-01 2.10614428e-31 8.21579148e-01] [8.16984959e-01 0.00000000e+00 1.78420852e-01] [6.83015041e-01 5.00000000e-01 8.21579148e-01] [3.16984959e-01 5.00000000e-01 1.78420852e-01] [3.25177484e-01 0.00000000e+00 1.42805547e-01] [6.74822516e-01 6.36342425e-33 8.57194453e-01] [8.25177484e-01 5.00000000e-01 1.42805547e-01] [1.74822516e-01 5.00000000e-01 8.57194453e-01] [3.35638571e-01 9.58923748e-01 6.28910279e-01] [6.64361429e-01 9.58923748e-01 3.71089721e-01] [8.35638571e-01 4.58923748e-01 6.28910279e-01] [1.64361429e-01 4.58923748e-01 3.71089721e-01] [6.64361429e-01 4.10762517e-02 3.71089721e-01] [3.35638571e-01 4.10762517e-02 6.28910279e-01] [1.64361429e-01 5.41076252e-01 3.71089721e-01] [8.35638571e-01 5.41076252e-01 6.28910279e-01] [6.61803524e-01 3.59877953e-01 8.75456810e-01] [3.38196476e-01 3.59877953e-01 1.24543190e-01] [1.61803524e-01 8.59877953e-01 8.75456810e-01] [8.38196476e-01 8.59877953e-01 1.24543190e-01] [3.38196476e-01 6.40122047e-01 1.24543190e-01] [6.61803524e-01 6.40122047e-01 8.75456810e-01] [8.38196476e-01 1.40122047e-01 1.24543190e-01] [1.61803524e-01 1.40122047e-01 8.75456810e-01] [3.11772230e-01 8.17794415e-01 6.84476626e-01] [6.88227770e-01 8.17794415e-01 3.15523374e-01] [8.11772230e-01 3.17794415e-01 6.84476626e-01] [1.88227770e-01 3.17794415e-01 3.15523374e-01] [6.88227770e-01 1.82205585e-01 3.15523374e-01] [3.11772230e-01 1.82205585e-01 6.84476626e-01] [1.88227770e-01 6.82205585e-01 3.15523374e-01] [8.11772230e-01 6.82205585e-01 6.84476626e-01] [1.68571265e-01 8.25063476e-01 3.66371429e-01] [8.31428735e-01 8.25063476e-01 6.33628571e-01] [6.68571265e-01 3.25063476e-01 3.66371429e-01] [3.31428735e-01 3.25063476e-01 6.33628571e-01] [8.31428735e-01 1.74936524e-01 6.33628571e-01] [1.68571265e-01 1.74936524e-01 3.66371429e-01] [3.31428735e-01 6.74936524e-01 6.33628571e-01] [6.68571265e-01 6.74936524e-01 3.66371429e-01] [6.16456854e-01 4.32997561e-01 4.76467077e-01] [3.83543146e-01 4.32997561e-01 5.23532923e-01] [1.16456854e-01 9.32997561e-01 4.76467077e-01] [8.83543146e-01 9.32997561e-01 5.23532923e-01] [3.83543146e-01 5.67002439e-01 5.23532923e-01] [6.16456854e-01 5.67002439e-01 4.76467077e-01] [8.83543146e-01 6.70024392e-02 5.23532923e-01] [1.16456854e-01 6.70024392e-02 4.76467077e-01] [3.81903734e-01 8.86221085e-01 2.57982986e-02] [6.18096266e-01 8.86221085e-01 9.74201701e-01] [8.81903734e-01 3.86221085e-01 2.57982986e-02] [1.18096266e-01 3.86221085e-01 9.74201701e-01] [6.18096266e-01 1.13778915e-01 9.74201701e-01] [3.81903734e-01 1.13778915e-01 2.57982986e-02] [1.18096266e-01 6.13778915e-01 9.74201701e-01] [8.81903734e-01 6.13778915e-01 2.57982986e-02] [6.18681824e-01 2.50346052e-01 9.84836927e-01] [3.81318176e-01 2.50346052e-01 1.51630730e-02] [1.18681824e-01 7.50346052e-01 9.84836927e-01] [8.81318176e-01 7.50346052e-01 1.51630730e-02] [3.81318176e-01 7.49653948e-01 1.51630730e-02] [6.18681824e-01 7.49653948e-01 9.84836927e-01] [8.81318176e-01 2.49653948e-01 1.51630730e-02] [1.18681824e-01 2.49653948e-01 9.84836927e-01]] cellpar = Cell([[6.928961225223729, 6.345588401769057e-18, 5.645247472503856], [-1.8500955348404742e-18, 15.49599858466486, -2.2180338672149765e-17], [0.021510942160327437, -1.4415629423664663e-17, 2.472657094280828]]) forces = [[-4.63491487e-28 3.88210408e-09 -5.55668503e-27] [-4.63491487e-28 3.88210408e-09 -5.55668503e-27] [ 4.63491487e-28 -3.88210408e-09 5.55668503e-27] [ 4.63491487e-28 -3.88210408e-09 5.55668503e-27] [-1.73028493e-28 1.44924910e-09 -2.07439589e-27] [-1.73028493e-28 1.44924910e-09 -2.07439589e-27] [ 1.73028493e-28 -1.44924910e-09 2.07439589e-27] [ 1.73028493e-28 -1.44924910e-09 2.07439589e-27] [ 7.56505712e-09 1.80415179e-26 4.27335271e-09] [-7.56505712e-09 -1.80415179e-26 -4.27335271e-09] [ 7.56505712e-09 1.80415179e-26 4.27335271e-09] [-7.56505712e-09 -1.80415179e-26 -4.27335271e-09] [-1.43255138e-08 -1.32252424e-25 8.59044571e-09] [ 1.43255138e-08 1.32252424e-25 -8.59044571e-09] [-1.43255138e-08 -1.32252424e-25 8.59044571e-09] [ 1.43255138e-08 1.32252424e-25 -8.59044571e-09] [ 1.88778654e-09 3.21223865e-09 1.69245356e-09] [-1.88778654e-09 3.21223865e-09 -1.69245356e-09] [ 1.88778654e-09 3.21223865e-09 1.69245356e-09] [-1.88778654e-09 3.21223865e-09 -1.69245356e-09] [-1.88778654e-09 -3.21223865e-09 -1.69245356e-09] [ 1.88778654e-09 -3.21223865e-09 1.69245356e-09] [-1.88778654e-09 -3.21223865e-09 -1.69245356e-09] [ 1.88778654e-09 -3.21223865e-09 1.69245356e-09] [-1.55772329e-09 5.30929481e-11 -4.20234855e-09] [ 1.55772329e-09 5.30929481e-11 4.20234855e-09] [-1.55772329e-09 5.30929481e-11 -4.20234855e-09] [ 1.55772329e-09 5.30929481e-11 4.20234855e-09] [ 1.55772329e-09 -5.30929481e-11 4.20234855e-09] [-1.55772329e-09 -5.30929481e-11 -4.20234855e-09] [ 1.55772329e-09 -5.30929481e-11 4.20234855e-09] [-1.55772329e-09 -5.30929481e-11 -4.20234855e-09] [ 5.58752595e-09 3.88507779e-09 -8.61693553e-10] [-5.58752595e-09 3.88507779e-09 8.61693553e-10] [ 5.58752595e-09 3.88507779e-09 -8.61693553e-10] [-5.58752595e-09 3.88507779e-09 8.61693553e-10] [-5.58752595e-09 -3.88507779e-09 8.61693553e-10] [ 5.58752595e-09 -3.88507779e-09 -8.61693553e-10] [-5.58752595e-09 -3.88507779e-09 8.61693553e-10] [ 5.58752595e-09 -3.88507779e-09 -8.61693553e-10] [ 1.18947397e-09 6.77195283e-10 4.19159624e-10] [-1.18947397e-09 6.77195283e-10 -4.19159624e-10] [ 1.18947397e-09 6.77195283e-10 4.19159624e-10] [-1.18947397e-09 6.77195283e-10 -4.19159624e-10] [-1.18947397e-09 -6.77195283e-10 -4.19159624e-10] [ 1.18947397e-09 -6.77195283e-10 4.19159624e-10] [-1.18947397e-09 -6.77195283e-10 -4.19159624e-10] [ 1.18947397e-09 -6.77195283e-10 4.19159624e-10] [ 1.07031655e-08 -1.83446041e-09 -1.88501855e-08] [-1.07031655e-08 -1.83446041e-09 1.88501855e-08] [ 1.07031655e-08 -1.83446041e-09 -1.88501855e-08] [-1.07031655e-08 -1.83446041e-09 1.88501855e-08] [-1.07031655e-08 1.83446041e-09 1.88501855e-08] [ 1.07031655e-08 1.83446041e-09 -1.88501855e-08] [-1.07031655e-08 1.83446041e-09 1.88501855e-08] [ 1.07031655e-08 1.83446041e-09 -1.88501855e-08] [ 1.64755653e-10 -6.06389622e-10 -5.46337886e-09] [-1.64755653e-10 -6.06389622e-10 5.46337886e-09] [ 1.64755653e-10 -6.06389622e-10 -5.46337886e-09] [-1.64755653e-10 -6.06389622e-10 5.46337886e-09] [-1.64755653e-10 6.06389622e-10 5.46337886e-09] [ 1.64755653e-10 6.06389622e-10 -5.46337886e-09] [-1.64755653e-10 6.06389622e-10 5.46337886e-09] [ 1.64755653e-10 6.06389622e-10 -5.46337886e-09] [-4.87153961e-10 -5.25988884e-09 -1.47970922e-09] [ 4.87153961e-10 -5.25988884e-09 1.47970922e-09] [-4.87153961e-10 -5.25988884e-09 -1.47970922e-09] [ 4.87153961e-10 -5.25988884e-09 1.47970922e-09] [ 4.87153961e-10 5.25988884e-09 1.47970922e-09] [-4.87153961e-10 5.25988884e-09 -1.47970922e-09] [ 4.87153961e-10 5.25988884e-09 1.47970922e-09] [-4.87153961e-10 5.25988884e-09 -1.47970922e-09]] stress = [ 8.49029118e-12 -4.04974914e-10 -2.83466359e-11 -8.98604448e-28 8.58040447e-10 3.05129106e-26] energy per atom = -28.892561659131292 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0