element(s): ['Cl', '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: ['12.914855', '1.0446938', '0.64915585', '0.7987657', '0.85882145', '0.24288998', '0.55282457', '0.82786707', '0.96287248', '0.72505719', '0.87176936', '0.23990936', '0.89432783', '0.91896771', '0.13751542', '0.74289766'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.64915585] [0.00131257 0.30862202 0.551512 ] [0.88645828 0.87572643 0.83859891] [0.22565898 0.42875949 0.66866885] [0. 0. 0.7987657 ] [0.14310406 0.46227818 0.5997936 ]] spacegroup = 148 cell = [[12.9149, 0, 0], [-6.45745, 11.184631487336, 0], [0, 0, 13.4921]] ========================================= Step Time Energy fmax BFGS: 0 11:09:56 -354.467074 17.3389 BFGS: 1 11:09:56 -399.299847 13.4331 BFGS: 2 11:09:57 -424.184220 10.3737 BFGS: 3 11:09:58 -438.334518 14.9882 BFGS: 4 11:09:59 -455.404151 9.5187 BFGS: 5 11:10:00 -464.136480 10.3638 BFGS: 6 11:10:01 -471.995441 6.2908 BFGS: 7 11:10:02 -476.870573 3.4495 BFGS: 8 11:10:02 -480.427244 2.8724 BFGS: 9 11:10:03 -483.326710 3.5828 BFGS: 10 11:10:03 -485.796568 3.9559 BFGS: 11 11:10:03 -488.364748 4.1975 BFGS: 12 11:10:04 -491.064364 4.3930 BFGS: 13 11:10:05 -493.872667 4.6952 BFGS: 14 11:10:06 -496.761672 5.1329 BFGS: 15 11:10:08 -499.634941 5.4924 BFGS: 16 11:10:09 -502.492802 5.7973 BFGS: 17 11:10:11 -505.333390 6.0750 BFGS: 18 11:10:12 -508.163130 6.3446 BFGS: 19 11:10:13 -511.002957 6.6140 BFGS: 20 11:10:15 -513.898335 6.8788 BFGS: 21 11:10:17 -516.920277 7.1428 BFGS: 22 11:10:19 -520.164984 7.4103 BFGS: 23 11:10:20 -523.738345 7.6599 BFGS: 24 11:10:21 -527.773532 7.9099 BFGS: 25 11:10:22 -532.417659 8.1256 BFGS: 26 11:10:23 -537.829853 8.3328 BFGS: 27 11:10:24 -544.135475 8.4611 BFGS: 28 11:10:24 -551.452892 8.5676 BFGS: 29 11:10:25 -559.763747 8.5148 BFGS: 30 11:10:26 -568.935381 8.4755 BFGS: 31 11:10:27 -578.588284 8.1704 BFGS: 32 11:10:29 -587.835516 8.3317 BFGS: 33 11:10:29 -596.686527 8.4573 BFGS: 34 11:10:30 -607.949375 8.2110 BFGS: 35 11:10:31 -618.527029 8.2393 BFGS: 36 11:10:32 -629.020765 8.2644 BFGS: 37 11:10:33 -639.376082 8.8862 BFGS: 38 11:10:34 -649.525085 10.9448 BFGS: 39 11:10:35 -659.451893 13.2836 BFGS: 40 11:10:36 -669.085156 15.8270 BFGS: 41 11:10:37 -677.929861 18.2915 BFGS: 42 11:10:38 -686.169110 20.5914 BFGS: 43 11:10:38 -694.023430 22.6853 BFGS: 44 11:10:39 -701.708833 24.6500 BFGS: 45 11:10:40 -709.439161 26.7813 BFGS: 46 11:10:41 -717.448973 28.2702 BFGS: 47 11:10:42 -725.755515 31.0190 BFGS: 48 11:10:43 -734.625930 28.6541 BFGS: 49 11:10:44 -743.223384 21.9790 BFGS: 50 11:10:44 -753.321409 26.4278 BFGS: 51 11:10:45 -763.176665 31.2967 BFGS: 52 11:10:45 -772.473005 36.4641 BFGS: 53 11:10:45 -780.945100 42.0011 BFGS: 54 11:10:46 -788.559274 47.7721 BFGS: 55 11:10:46 -795.327112 53.0041 BFGS: 56 11:10:47 -801.004411 56.6106 BFGS: 57 11:10:47 -806.308022 59.1274 BFGS: 58 11:10:48 -811.576204 61.1131 BFGS: 59 11:10:48 -817.384706 61.5123 BFGS: 60 11:10:48 -824.294299 61.1797 BFGS: 61 11:10:49 -832.858020 59.3292 BFGS: 62 11:10:49 -842.610726 57.2406 BFGS: 63 11:10:50 -853.249672 54.5030 BFGS: 64 11:10:50 -864.434144 51.8962 BFGS: 65 11:10:51 -875.651269 49.0105 BFGS: 66 11:10:52 -885.801382 46.3930 BFGS: 67 11:10:53 -893.681730 43.5280 BFGS: 68 11:10:54 -898.733724 41.2532 BFGS: 69 11:10:54 -903.195587 38.7579 BFGS: 70 11:10:55 -907.437475 36.4125 BFGS: 71 11:10:56 -911.600073 33.9022 BFGS: 72 11:10:57 -915.611777 31.5510 BFGS: 73 11:10:58 -919.522481 29.1650 BFGS: 74 11:10:58 -923.299460 26.8883 BFGS: 75 11:10:59 -926.960542 24.6725 BFGS: 76 11:11:00 -930.484521 22.5611 BFGS: 77 11:11:01 -933.860599 20.5528 BFGS: 78 11:11:01 -937.061061 18.6632 BFGS: 79 11:11:02 -940.067358 16.8763 BFGS: 80 11:11:03 -942.859695 15.1963 BFGS: 81 11:11:04 -945.432588 13.6149 BFGS: 82 11:11:05 -947.799558 12.3182 BFGS: 83 11:11:06 -949.982753 12.0875 BFGS: 84 11:11:07 -952.011513 11.8668 BFGS: 85 11:11:08 -953.912162 11.6605 BFGS: 86 11:11:08 -955.708699 11.4704 BFGS: 87 11:11:09 -957.421471 11.2938 BFGS: 88 11:11:10 -959.065282 11.1301 BFGS: 89 11:11:11 -960.652325 10.9779 BFGS: 90 11:11:11 -962.190066 10.8353 BFGS: 91 11:11:12 -963.685371 10.7016 BFGS: 92 11:11:12 -965.142210 10.5760 BFGS: 93 11:11:13 -966.563698 10.4577 BFGS: 94 11:11:13 -967.951769 10.3463 BFGS: 95 11:11:14 -969.307940 10.2415 BFGS: 96 11:11:14 -970.633350 10.1448 BFGS: 97 11:11:15 -971.929757 10.0507 BFGS: 98 11:11:15 -973.198448 9.9645 BFGS: 99 11:11:15 -974.440209 9.8809 BFGS: 100 11:11:16 -975.655625 9.8068 BFGS: 101 11:11:16 -976.846683 9.7344 BFGS: 102 11:11:17 -978.015864 9.6684 BFGS: 103 11:11:17 -979.164130 9.6050 BFGS: 104 11:11:17 -980.293995 9.5466 BFGS: 105 11:11:18 -981.407182 9.4910 BFGS: 106 11:11:18 -982.505453 9.4387 BFGS: 107 11:11:19 -983.589759 9.3893 BFGS: 108 11:11:19 -984.662560 9.3418 BFGS: 109 11:11:20 -985.723916 9.2959 BFGS: 110 11:11:20 -986.776156 9.2532 BFGS: 111 11:11:20 -987.818897 9.2103 BFGS: 112 11:11:21 -988.854625 9.1702 BFGS: 113 11:11:21 -989.883122 9.1333 BFGS: 114 11:11:22 -990.905406 9.0945 BFGS: 115 11:11:22 -991.921548 9.0565 BFGS: 116 11:11:23 -992.933392 9.0203 BFGS: 117 11:11:23 -993.940538 8.9828 BFGS: 118 11:11:23 -994.944170 8.9473 BFGS: 119 11:11:24 -995.944386 8.9117 BFGS: 120 11:11:24 -996.942224 8.8744 BFGS: 121 11:11:25 -997.937559 8.8384 BFGS: 122 11:11:25 -998.931081 8.8045 BFGS: 123 11:11:25 -999.922407 8.7708 BFGS: 124 11:11:26 -1000.913156 8.7384 BFGS: 125 11:11:26 -1001.902153 8.7657 BFGS: 126 11:11:26 -1002.891301 8.8115 BFGS: 127 11:11:26 -1003.879153 8.8793 BFGS: 128 11:11:27 -1004.867947 8.9177 BFGS: 129 11:11:27 -1005.855641 8.9838 BFGS: 130 11:11:27 -1006.844832 9.0151 BFGS: 131 11:11:27 -1007.833440 9.0788 BFGS: 132 11:11:28 -1008.824014 9.1069 BFGS: 133 11:11:28 -1009.814518 9.1665 BFGS: 134 11:11:28 -1010.807708 9.1952 BFGS: 135 11:11:29 -1011.800973 9.2497 BFGS: 136 11:11:29 -1012.796449 9.2828 BFGS: 137 11:11:29 -1013.792971 9.3319 BFGS: 138 11:11:30 -1014.791758 9.3655 BFGS: 139 11:11:30 -1015.791897 9.4111 BFGS: 140 11:11:30 -1016.794195 9.4461 BFGS: 141 11:11:30 -1017.798008 9.4887 BFGS: 142 11:11:31 -1018.802199 9.5274 BFGS: 143 11:11:31 -1019.806815 9.5720 BFGS: 144 11:11:31 -1020.812849 9.6025 BFGS: 145 11:11:31 -1021.818727 9.6618 BFGS: 146 11:11:31 -1022.827875 9.6797 BFGS: 147 11:11:31 -1023.835552 9.7822 BFGS: 148 11:11:31 -1024.834785 10.0560 BFGS: 149 11:11:31 -1025.849810 10.0709 BFGS: 150 11:11:31 -1026.866120 10.1092 BFGS: 151 11:11:31 -1027.885719 10.1422 BFGS: 152 11:11:31 -1028.908838 10.1748 BFGS: 153 11:11:31 -1029.935946 10.2058 BFGS: 154 11:11:31 -1030.967871 10.2358 BFGS: 155 11:11:32 -1032.005386 10.2582 BFGS: 156 11:11:32 -1033.048462 10.2882 BFGS: 157 11:11:32 -1034.097816 10.3142 BFGS: 158 11:11:32 -1035.154383 10.3407 BFGS: 159 11:11:33 -1036.218804 10.3645 BFGS: 160 11:11:33 -1037.292250 10.3889 BFGS: 161 11:11:34 -1038.375962 10.4107 BFGS: 162 11:11:34 -1039.471268 10.4340 BFGS: 163 11:11:34 -1040.579324 10.4547 BFGS: 164 11:11:35 -1041.703197 10.4731 BFGS: 165 11:11:35 -1042.843120 10.4918 BFGS: 166 11:11:35 -1044.001786 10.5110 BFGS: 167 11:11:35 -1045.181609 10.5281 BFGS: 168 11:11:36 -1046.386173 10.5474 BFGS: 169 11:11:36 -1047.618970 10.5640 BFGS: 170 11:11:36 -1048.885169 10.5835 BFGS: 171 11:11:36 -1050.189992 10.6027 BFGS: 172 11:11:37 -1051.541021 10.6194 BFGS: 173 11:11:37 -1052.946283 10.6384 BFGS: 174 11:11:37 -1054.416827 10.6596 BFGS: 175 11:11:38 -1055.964850 10.6791 BFGS: 176 11:11:38 -1057.606499 10.7036 BFGS: 177 11:11:38 -1059.359377 10.7256 BFGS: 178 11:11:39 -1061.247150 10.7484 BFGS: 179 11:11:39 -1063.289064 10.7729 BFGS: 180 11:11:40 -1065.509913 10.8052 BFGS: 181 11:11:40 -1067.926926 10.8367 BFGS: 182 11:11:41 -1070.564105 10.8786 BFGS: 183 11:11:41 -1073.429897 10.9183 BFGS: 184 11:11:41 -1076.526707 10.9775 BFGS: 185 11:11:42 -1079.829750 11.0380 BFGS: 186 11:11:42 -1083.292829 11.1361 BFGS: 187 11:11:43 -1086.821806 11.2471 BFGS: 188 11:11:43 -1090.267757 11.4407 BFGS: 189 11:11:43 -1093.473413 11.6465 BFGS: 190 11:11:44 -1096.323437 11.9205 BFGS: 191 11:11:44 -1098.828808 12.1802 BFGS: 192 11:11:44 -1101.063819 12.4733 BFGS: 193 11:11:45 -1103.102658 12.7367 BFGS: 194 11:11:45 -1105.007360 13.0200 BFGS: 195 11:11:45 -1106.819331 13.2766 BFGS: 196 11:11:46 -1108.568123 13.5474 BFGS: 197 11:11:46 -1110.273279 13.8011 BFGS: 198 11:11:47 -1111.949929 14.0683 BFGS: 199 11:11:47 -1113.608090 14.3205 BFGS: 200 11:11:47 -1115.256651 14.5859 BFGS: 201 11:11:48 -1116.901151 14.8415 BFGS: 202 11:11:48 -1118.547139 15.1053 BFGS: 203 11:11:48 -1120.204901 15.3396 BFGS: 204 11:11:49 -1121.893875 15.6244 BFGS: 205 11:11:49 -1123.622844 15.8377 BFGS: 206 11:11:50 -1125.417902 16.1691 BFGS: 207 11:11:50 -1127.288694 16.3431 BFGS: 208 11:11:50 -1129.274145 16.7854 BFGS: 209 11:11:51 -1131.387324 16.7698 BFGS: 210 11:11:51 -1133.711395 17.8378 BFGS: 211 11:11:51 -1135.923107 20.5910 BFGS: 212 11:11:52 -1138.577243 20.3695 BFGS: 213 11:11:52 -1141.425190 20.6747 BFGS: 214 11:11:53 -1144.562839 20.6473 BFGS: 215 11:11:53 -1147.954805 20.7480 BFGS: 216 11:11:54 -1151.627643 20.5894 BFGS: 217 11:11:54 -1155.549569 20.4998 BFGS: 218 11:11:54 -1159.726125 20.1960 BFGS: 219 11:11:55 -1164.113465 19.9183 BFGS: 220 11:11:55 -1168.682574 19.4884 BFGS: 221 11:11:56 -1173.357617 19.0656 BFGS: 222 11:11:56 -1178.052748 18.5582 BFGS: 223 11:11:57 -1182.626615 18.0667 BFGS: 224 11:11:57 -1186.977277 17.5673 BFGS: 225 11:11:57 -1190.944939 17.0784 BFGS: 226 11:11:58 -1194.463768 16.6146 BFGS: 227 11:11:58 -1197.557285 16.1947 BFGS: 228 11:11:59 -1200.294562 15.8318 BFGS: 229 11:11:59 -1202.751432 15.5191 BFGS: 230 11:11:59 -1204.997192 15.2603 BFGS: 231 11:12:00 -1207.083427 15.0503 BFGS: 232 11:12:00 -1209.048221 14.8844 BFGS: 233 11:12:01 -1210.920586 14.7596 BFGS: 234 11:12:01 -1212.720987 14.6476 BFGS: 235 11:12:02 -1214.463007 14.5846 BFGS: 236 11:12:03 -1216.158666 14.5277 BFGS: 237 11:12:03 -1217.816131 14.5055 BFGS: 238 11:12:04 -1219.443031 14.4902 BFGS: 239 11:12:04 -1221.045057 14.4937 BFGS: 240 11:12:05 -1222.625330 14.5101 BFGS: 241 11:12:05 -1224.187789 14.5331 BFGS: 242 11:12:05 -1225.735269 14.5628 BFGS: 243 11:12:06 -1227.271238 14.6092 BFGS: 244 11:12:06 -1228.797150 14.6529 BFGS: 245 11:12:07 -1230.314347 14.7086 BFGS: 246 11:12:08 -1231.823319 14.7688 BFGS: 247 11:12:08 -1233.326934 14.8309 BFGS: 248 11:12:09 -1234.826004 14.8919 BFGS: 249 11:12:09 -1236.321467 14.9581 BFGS: 250 11:12:10 -1237.814445 15.0229 BFGS: 251 11:12:10 -1239.304041 15.0939 BFGS: 252 11:12:11 -1240.792826 15.1613 BFGS: 253 11:12:11 -1242.281421 15.2288 BFGS: 254 11:12:12 -1243.769507 15.2894 BFGS: 255 11:12:12 -1245.257378 15.3508 BFGS: 256 11:12:13 -1246.745318 15.4117 BFGS: 257 11:12:13 -1248.233436 15.4693 BFGS: 258 11:12:14 -1249.722752 15.5320 BFGS: 259 11:12:14 -1251.213245 15.5338 BFGS: 260 11:12:15 -1252.707296 15.8660 BFGS: 261 11:12:15 -1254.202707 16.0214 BFGS: 262 11:12:16 -1255.711018 15.9775 BFGS: 263 11:12:16 -1257.221602 16.3548 BFGS: 264 11:12:17 -1258.738301 16.5499 BFGS: 265 11:12:17 -1260.291216 16.4613 BFGS: 266 11:12:18 -1261.847442 16.1692 BFGS: 267 11:12:18 -1263.423404 16.3307 BFGS: 268 11:12:19 -1264.991087 16.6507 BFGS: 269 11:12:19 -1266.611878 16.4855 BFGS: 270 11:12:20 -1268.232161 16.3224 BFGS: 271 11:12:20 -1269.850315 16.1555 BFGS: 272 11:12:21 -1271.464811 15.9906 BFGS: 273 11:12:21 -1273.074955 15.8145 BFGS: 274 11:12:22 -1274.678856 15.6379 BFGS: 275 11:12:22 -1276.274377 15.4571 BFGS: 276 11:12:23 -1277.860770 15.2687 BFGS: 277 11:12:24 -1279.436866 15.0826 BFGS: 278 11:12:24 -1281.002507 14.8942 BFGS: 279 11:12:24 -1282.557622 14.7049 BFGS: 280 11:12:25 -1284.102404 14.5154 BFGS: 281 11:12:25 -1285.636278 14.3289 BFGS: 282 11:12:26 -1287.159969 14.1421 BFGS: 283 11:12:26 -1288.673696 13.9589 BFGS: 284 11:12:27 -1290.177908 13.7796 BFGS: 285 11:12:27 -1291.672616 13.6031 BFGS: 286 11:12:28 -1293.158848 13.4344 BFGS: 287 11:12:28 -1294.636094 13.2720 BFGS: 288 11:12:29 -1296.105407 13.1173 BFGS: 289 11:12:29 -1297.567360 12.9701 BFGS: 290 11:12:30 -1299.023333 12.8333 BFGS: 291 11:12:30 -1300.473054 12.7044 BFGS: 292 11:12:31 -1301.915677 12.5839 BFGS: 293 11:12:31 -1303.351743 12.4773 BFGS: 294 11:12:31 -1304.781995 12.3725 BFGS: 295 11:12:32 -1306.205575 12.2797 BFGS: 296 11:12:32 -1307.621587 12.1972 BFGS: 297 11:12:33 -1309.031459 12.1184 BFGS: 298 11:12:34 -1310.434916 12.0483 BFGS: 299 11:12:34 -1311.832323 11.9917 BFGS: 300 11:12:35 -1313.222925 11.9407 BFGS: 301 11:12:35 -1314.606408 11.8969 BFGS: 302 11:12:36 -1315.982810 11.8506 BFGS: 303 11:12:36 -1317.351794 11.8266 BFGS: 304 11:12:37 -1318.712774 11.7982 BFGS: 305 11:12:37 -1320.064011 11.7760 BFGS: 306 11:12:38 -1321.404850 11.7559 BFGS: 307 11:12:38 -1322.733912 11.7396 BFGS: 308 11:12:39 -1324.050210 11.7207 BFGS: 309 11:12:39 -1325.352659 11.7095 BFGS: 310 11:12:39 -1326.640098 11.8313 BFGS: 311 11:12:40 -1327.910348 11.9442 BFGS: 312 11:12:40 -1329.162450 12.0498 BFGS: 313 11:12:40 -1330.393025 12.1461 BFGS: 314 11:12:41 -1331.600751 12.2336 BFGS: 315 11:12:41 -1332.783306 12.3114 BFGS: 316 11:12:41 -1333.939063 12.3789 BFGS: 317 11:12:42 -1335.066229 12.4365 BFGS: 318 11:12:42 -1336.163276 12.4834 BFGS: 319 11:12:42 -1337.228771 12.5203 BFGS: 320 11:12:43 -1338.261525 12.5466 BFGS: 321 11:12:43 -1339.260521 12.5631 BFGS: 322 11:12:44 -1340.225486 12.5695 BFGS: 323 11:12:44 -1341.156083 12.5686 BFGS: 324 11:12:45 -1342.051597 12.5567 BFGS: 325 11:12:45 -1342.911580 12.5368 BFGS: 326 11:12:46 -1343.736255 12.5078 BFGS: 327 11:12:46 -1344.526142 12.4720 BFGS: 328 11:12:46 -1345.282418 12.4283 BFGS: 329 11:12:47 -1346.005226 12.3814 BFGS: 330 11:12:48 -1346.695792 12.3246 BFGS: 331 11:12:48 -1347.355449 12.2657 BFGS: 332 11:12:48 -1347.985941 12.1961 BFGS: 333 11:12:49 -1348.588965 12.1293 BFGS: 334 11:12:49 -1349.166972 12.0508 BFGS: 335 11:12:50 -1349.721520 11.9772 BFGS: 336 11:12:50 -1350.256212 11.8935 BFGS: 337 11:12:51 -1350.773514 11.8192 BFGS: 338 11:12:51 -1351.276537 11.7314 BFGS: 339 11:12:51 -1351.768245 11.6581 BFGS: 340 11:12:52 -1352.251922 11.5699 BFGS: 341 11:12:52 -1352.731216 11.4975 BFGS: 342 11:12:52 -1353.208227 11.4124 BFGS: 343 11:12:53 -1353.686378 11.3432 BFGS: 344 11:12:53 -1354.167087 11.2686 BFGS: 345 11:12:53 -1354.653109 11.2038 BFGS: 346 11:12:54 -1355.146157 11.1363 BFGS: 347 11:12:54 -1355.647551 11.0751 BFGS: 348 11:12:54 -1356.158758 11.0152 BFGS: 349 11:12:55 -1356.680145 10.9592 BFGS: 350 11:12:55 -1357.212369 10.9046 BFGS: 351 11:12:55 -1357.756466 10.8525 BFGS: 352 11:12:55 -1358.310074 10.8019 BFGS: 353 11:12:55 -1358.873572 10.7535 BFGS: 354 11:12:55 -1359.445718 10.7016 BFGS: 355 11:12:56 -1360.025605 10.6509 BFGS: 356 11:12:56 -1360.609678 10.5961 BFGS: 357 11:12:57 -1361.201264 10.5421 BFGS: 358 11:12:57 -1361.803559 10.4813 BFGS: 359 11:12:58 -1362.418026 10.4228 BFGS: 360 11:12:58 -1363.045483 10.3542 BFGS: 361 11:12:58 -1363.689917 10.2906 BFGS: 362 11:12:59 -1364.350918 10.2119 BFGS: 363 11:12:59 -1365.034536 10.1465 BFGS: 364 11:13:00 -1365.736248 10.0484 BFGS: 365 11:13:00 -1366.469783 10.0067 BFGS: 366 11:13:01 -1367.200004 10.0359 BFGS: 367 11:13:01 -1367.971475 9.9247 BFGS: 368 11:13:02 -1368.766054 9.8193 BFGS: 369 11:13:02 -1369.586903 9.7082 BFGS: 370 11:13:03 -1370.431714 9.5904 BFGS: 371 11:13:03 -1371.301849 9.4686 BFGS: 372 11:13:03 -1372.196331 9.3612 BFGS: 373 11:13:04 -1373.113088 9.3804 BFGS: 374 11:13:04 -1374.049765 9.3747 BFGS: 375 11:13:05 -1375.006367 9.3786 BFGS: 376 11:13:05 -1375.978313 9.3557 BFGS: 377 11:13:05 -1376.965678 9.3473 BFGS: 378 11:13:06 -1377.964041 9.3064 BFGS: 379 11:13:06 -1378.975037 9.2921 BFGS: 380 11:13:07 -1379.993886 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14.9459 BFGS: 1715 11:16:56 -2551.430322 14.8657 BFGS: 1716 11:16:56 -2551.847174 14.7870 BFGS: 1717 11:16:56 -2552.261985 14.7069 BFGS: 1718 11:16:56 -2552.678369 14.6281 BFGS: 1719 11:16:56 -2553.092682 14.5480 BFGS: 1720 11:16:57 -2553.508222 14.4690 BFGS: 1721 11:16:57 -2553.921621 14.3890 BFGS: 1722 11:16:57 -2554.335925 14.3100 BFGS: 1723 11:16:57 -2554.748005 14.2299 BFGS: 1724 11:16:57 -2555.160497 14.1520 BFGS: 1725 11:16:57 -2555.570478 14.0720 BFGS: 1726 11:16:57 -2555.981164 13.9935 BFGS: 1727 11:16:57 -2556.389269 13.9136 BFGS: 1728 11:16:57 -2556.797622 13.8341 BFGS: 1729 11:16:57 -2557.206093 13.7574 BFGS: 1730 11:16:58 -2557.611464 13.6785 BFGS: 1731 11:16:58 -2558.015455 13.5994 BFGS: 1732 11:16:58 -2558.417688 13.5203 BFGS: 1733 11:16:58 -2558.818310 13.4433 BFGS: 1734 11:16:58 -2559.215952 13.3639 BFGS: 1735 11:16:58 -2559.613366 13.2859 BFGS: 1736 11:16:58 -2560.007227 13.2063 BFGS: 1737 11:16:58 -2560.400255 13.1282 BFGS: 1738 11:16:58 -2560.789765 13.0480 BFGS: 1739 11:16:58 -2561.180346 12.9733 BFGS: 1740 11:16:59 -2561.562879 12.8916 BFGS: 1741 11:16:59 -2561.949222 12.8173 BFGS: 1742 11:16:59 -2562.327090 12.7374 BFGS: 1743 11:16:59 -2562.706243 12.6612 BFGS: 1744 11:16:59 -2563.079254 12.5819 BFGS: 1745 11:16:59 -2563.452334 12.5053 BFGS: 1746 11:16:59 -2563.819892 12.4265 BFGS: 1747 11:16:59 -2564.188227 12.3523 BFGS: 1748 11:16:59 -2564.548136 12.2726 BFGS: 1749 11:16:59 -2564.909199 12.1974 BFGS: 1750 11:17:00 -2565.263453 12.1188 BFGS: 1751 11:17:00 -2565.617220 12.0431 BFGS: 1752 11:17:00 -2565.965204 11.9654 BFGS: 1753 11:17:00 -2566.311592 11.8896 BFGS: 1754 11:17:00 -2566.652830 11.8124 BFGS: 1755 11:17:00 -2566.991719 11.7367 BFGS: 1756 11:17:00 -2567.325964 11.6652 BFGS: 1757 11:17:00 -2567.657311 11.5891 BFGS: 1758 11:17:00 -2567.983944 11.5132 BFGS: 1759 11:17:00 -2568.307584 11.4378 BFGS: 1760 11:17:01 -2568.626462 11.3622 BFGS: 1761 11:17:01 -2568.942149 11.2873 BFGS: 1762 11:17:01 -2569.253198 11.2114 BFGS: 1763 11:17:01 -2569.561733 11.1385 BFGS: 1764 11:17:01 -2569.863906 11.0626 BFGS: 1765 11:17:01 -2570.164013 10.9946 BFGS: 1766 11:17:01 -2570.457769 10.9186 BFGS: 1767 11:17:01 -2570.750058 10.8465 BFGS: 1768 11:17:01 -2571.036129 10.7716 BFGS: 1769 11:17:01 -2571.319797 10.7033 BFGS: 1770 11:17:02 -2571.597817 10.6287 BFGS: 1771 11:17:02 -2571.873137 10.5569 BFGS: 1772 11:17:02 -2572.143096 10.4832 BFGS: 1773 11:17:02 -2572.409670 10.4112 BFGS: 1774 11:17:02 -2572.671383 10.3384 BFGS: 1775 11:17:02 -2572.929346 10.2667 BFGS: 1776 11:17:02 -2573.182725 10.1946 BFGS: 1777 11:17:02 -2573.432160 10.1232 BFGS: 1778 11:17:02 -2573.677177 10.0517 BFGS: 1779 11:17:02 -2573.918154 9.9806 BFGS: 1780 11:17:02 -2574.154820 9.9097 BFGS: 1781 11:17:03 -2574.387404 9.8391 BFGS: 1782 11:17:03 -2574.615837 9.7724 BFGS: 1783 11:17:03 -2574.840106 9.7027 BFGS: 1784 11:17:03 -2575.060087 9.6325 BFGS: 1785 11:17:03 -2575.276151 9.5631 BFGS: 1786 11:17:03 -2575.487990 9.4935 BFGS: 1787 11:17:03 -2575.695950 9.4237 BFGS: 1788 11:17:03 -2575.900756 9.3569 BFGS: 1789 11:17:03 -2576.099985 9.2866 BFGS: 1790 11:17:03 -2576.296645 9.2256 BFGS: 1791 11:17:04 -2576.487792 9.1552 BFGS: 1792 11:17:04 -2576.676935 9.0893 BFGS: 1793 11:17:04 -2576.860644 9.0200 BFGS: 1794 11:17:04 -2577.041818 8.9539 BFGS: 1795 11:17:04 -2577.218072 8.8855 BFGS: 1796 11:17:04 -2577.391484 8.8197 BFGS: 1797 11:17:04 -2577.560347 8.7521 BFGS: 1798 11:17:04 -2577.726197 8.6865 BFGS: 1799 11:17:04 -2577.887774 8.6195 BFGS: 1800 11:17:04 -2578.046251 8.5543 BFGS: 1801 11:17:04 -2578.200669 8.4880 BFGS: 1802 11:17:05 -2578.351967 8.4254 BFGS: 1803 11:17:05 -2578.499292 8.3595 BFGS: 1804 11:17:05 -2578.643706 8.2950 BFGS: 1805 11:17:05 -2578.784499 8.2303 BFGS: 1806 11:17:05 -2578.922139 8.1673 BFGS: 1807 11:17:05 -2579.055792 8.1032 BFGS: 1808 11:17:05 -2579.186705 8.0402 BFGS: 1809 11:17:05 -2579.313931 7.9759 BFGS: 1810 11:17:05 -2579.438378 7.9133 BFGS: 1811 11:17:05 -2579.559299 7.8495 BFGS: 1812 11:17:06 -2579.677509 7.7886 BFGS: 1813 11:17:06 -2579.792326 7.7246 BFGS: 1814 11:17:06 -2579.904986 7.6649 BFGS: 1815 11:17:06 -2580.013467 7.6002 BFGS: 1816 11:17:06 -2580.120252 7.5413 BFGS: 1817 11:17:06 -2580.222983 7.4771 BFGS: 1818 11:17:06 -2580.323811 7.4179 BFGS: 1819 11:17:06 -2580.420999 7.3548 BFGS: 1820 11:17:06 -2580.516123 7.2956 BFGS: 1821 11:17:06 -2580.607897 7.2333 BFGS: 1822 11:17:06 -2580.697538 7.1744 BFGS: 1823 11:17:07 -2580.784047 7.1129 BFGS: 1824 11:17:07 -2580.868409 7.0542 BFGS: 1825 11:17:07 -2580.949814 6.9933 BFGS: 1826 11:17:07 -2581.029090 6.9351 BFGS: 1827 11:17:07 -2581.105557 6.8748 BFGS: 1828 11:17:07 -2581.179934 6.8170 BFGS: 1829 11:17:07 -2581.251637 6.7573 BFGS: 1830 11:17:07 -2581.321297 6.6999 BFGS: 1831 11:17:07 -2581.388409 6.6408 BFGS: 1832 11:17:07 -2581.453534 6.5839 BFGS: 1833 11:17:07 -2581.516229 6.5253 BFGS: 1834 11:17:08 -2581.577000 6.4689 BFGS: 1835 11:17:08 -2581.635453 6.4417 BFGS: 1836 11:17:08 -2581.692047 6.4461 BFGS: 1837 11:17:08 -2581.746434 6.4633 BFGS: 1838 11:17:08 -2581.799029 6.4689 BFGS: 1839 11:17:08 -2581.849525 6.4868 BFGS: 1840 11:17:08 -2581.898297 6.4935 BFGS: 1841 11:17:08 -2581.945076 6.5120 BFGS: 1842 11:17:08 -2581.990203 6.5198 BFGS: 1843 11:17:08 -2582.033439 6.5389 BFGS: 1844 11:17:08 -2582.075094 6.5478 BFGS: 1845 11:17:09 -2582.114975 6.5674 BFGS: 1846 11:17:09 -2582.153408 6.5760 BFGS: 1847 11:17:09 -2582.190192 6.5973 BFGS: 1848 11:17:09 -2582.225493 6.6075 BFGS: 1849 11:17:09 -2582.259213 6.6287 BFGS: 1850 11:17:09 -2582.291557 6.6399 BFGS: 1851 11:17:09 -2582.322391 6.6612 BFGS: 1852 11:17:09 -2582.351939 6.6734 BFGS: 1853 11:17:09 -2582.380055 6.6949 BFGS: 1854 11:17:09 -2582.407019 6.7080 BFGS: 1855 11:17:10 -2582.432594 6.7302 BFGS: 1856 11:17:10 -2582.457103 6.7444 BFGS: 1857 11:17:10 -2582.480286 6.7668 BFGS: 1858 11:17:10 -2582.502599 6.7816 BFGS: 1859 11:17:10 -2582.523399 6.8045 BFGS: 1860 11:17:10 -2582.543441 6.8202 BFGS: 1861 11:17:10 -2582.562125 6.8430 BFGS: 1862 11:17:10 -2582.580024 6.8598 BFGS: 1863 11:17:10 -2582.596724 6.8816 BFGS: 1864 11:17:10 -2582.612685 6.9016 BFGS: 1865 11:17:10 -2582.627453 6.9222 BFGS: 1866 11:17:11 -2582.641486 6.9432 BFGS: 1867 11:17:11 -2582.654475 6.9635 BFGS: 1868 11:17:11 -2582.666703 6.9848 BFGS: 1869 11:17:11 -2582.678048 7.0061 BFGS: 1870 11:17:11 -2582.688530 7.0312 BFGS: 1871 11:17:11 -2582.698264 7.0514 BFGS: 1872 11:17:11 -2582.707134 7.0769 BFGS: 1873 11:17:11 -2582.715259 7.0974 BFGS: 1874 11:17:11 -2582.722571 7.1243 BFGS: 1875 11:17:11 -2582.729148 7.1448 BFGS: 1876 11:17:11 -2582.734951 7.1740 BFGS: 1877 11:17:12 -2582.740033 7.1942 BFGS: 1878 11:17:12 -2582.744375 7.2273 BFGS: 1879 11:17:12 -2582.748017 7.2457 BFGS: 1880 11:17:12 -2582.750964 7.2874 BFGS: 1881 11:17:12 -2582.753263 7.2988 BFGS: 1882 11:17:12 -2582.754997 7.3664 BFGS: 1883 11:17:12 -2582.756182 7.3530 BFGS: 1884 11:17:12 -2582.757885 7.4040 BFGS: 1885 11:17:12 -2582.760378 7.4213 BFGS: 1886 11:17:12 -2582.762536 7.4401 BFGS: 1887 11:17:13 -2582.763644 7.4246 BFGS: 1888 11:17:13 -2582.764330 7.4035 BFGS: 1889 11:17:13 -2582.764946 7.3825 BFGS: 1890 11:17:13 -2582.765441 7.3644 BFGS: 1891 11:17:13 -2582.765705 7.3632 BFGS: 1892 11:17:13 -2582.765825 7.3654 BFGS: 1893 11:17:13 -2582.765889 7.3703 BFGS: 1894 11:17:13 -2582.765920 7.3676 BFGS: 1895 11:17:13 -2582.765936 7.3687 BFGS: 1896 11:17:13 -2582.765970 7.3664 BFGS: 1897 11:17:13 -2582.765974 7.3661 BFGS: 1898 11:17:14 -2582.765976 7.3646 BFGS: 1899 11:17:14 -2582.765978 7.3639 BFGS: 1900 11:17:14 -2582.765980 7.3641 BFGS: 1901 11:17:14 -2582.765983 7.3652 BFGS: 1902 11:17:14 -2582.765985 7.3666 BFGS: 1903 11:17:14 -2582.765990 7.3684 BFGS: 1904 11:17:14 -2582.766001 7.3706 BFGS: 1905 11:17:14 -2582.766027 7.3735 BFGS: 1906 11:17:14 -2582.766093 7.3772 BFGS: 1907 11:17:14 -2582.766261 7.3817 BFGS: 1908 11:17:14 -2582.766692 7.3870 BFGS: 1909 11:17:15 -2582.767807 7.3925 BFGS: 1910 11:17:15 -2582.770683 7.4028 BFGS: 1911 11:17:15 -2582.777850 7.4056 BFGS: 1912 11:17:15 -2582.797465 7.3972 BFGS: 1913 11:17:15 -2582.846177 7.3656 BFGS: 1914 11:17:15 -2582.970592 7.2890 BFGS: 1915 11:17:15 -2583.281454 7.1441 BFGS: 1916 11:17:15 -2583.731459 7.0317 BFGS: 1917 11:17:15 -2584.266833 7.0815 BFGS: 1918 11:17:15 -2584.824916 8.0250 BFGS: 1919 11:17:15 -2585.398088 8.6763 BFGS: 1920 11:17:16 -2585.982124 9.1633 BFGS: 1921 11:17:16 -2586.572834 9.5443 BFGS: 1922 11:17:16 -2587.165684 9.8509 BFGS: 1923 11:17:16 -2587.758605 10.0998 BFGS: 1924 11:17:16 -2588.347142 10.3164 BFGS: 1925 11:17:16 -2588.934857 10.4974 BFGS: 1926 11:17:16 -2589.525798 10.6617 BFGS: 1927 11:17:16 -2590.110585 10.7992 BFGS: 1928 11:17:16 -2590.695470 10.9241 BFGS: 1929 11:17:16 -2591.268660 11.0244 BFGS: 1930 11:17:16 -2591.842077 11.1103 BFGS: 1931 11:17:17 -2592.405657 11.1875 BFGS: 1932 11:17:17 -2592.973592 11.2518 BFGS: 1933 11:17:17 -2593.539517 11.3043 BFGS: 1934 11:17:17 -2594.103768 11.3541 BFGS: 1935 11:17:17 -2594.658954 11.3795 BFGS: 1936 11:17:17 -2595.215263 11.3999 BFGS: 1937 11:17:17 -2595.767622 11.4135 BFGS: 1938 11:17:17 -2596.315290 11.4137 BFGS: 1939 11:17:17 -2596.859745 11.4064 BFGS: 1940 11:17:17 -2597.399068 11.3943 BFGS: 1941 11:17:17 -2597.936117 11.3746 BFGS: 1942 11:17:18 -2598.469003 11.3461 BFGS: 1943 11:17:18 -2598.997957 11.3131 BFGS: 1944 11:17:18 -2599.521835 11.2714 BFGS: 1945 11:17:18 -2600.041766 11.2270 BFGS: 1946 11:17:18 -2600.545218 11.1697 BFGS: 1947 11:17:18 -2601.045922 11.1103 BFGS: 1948 11:17:18 -2601.545364 11.0399 BFGS: 1949 11:17:18 -2602.028366 10.9631 BFGS: 1950 11:17:18 -2602.514745 10.8894 BFGS: 1951 11:17:18 -2602.999801 10.8106 BFGS: 1952 11:17:18 -2603.481941 10.7258 BFGS: 1953 11:17:18 -2603.960098 10.6349 BFGS: 1954 11:17:19 -2604.433699 10.5382 BFGS: 1955 11:17:19 -2604.902268 10.4360 BFGS: 1956 11:17:19 -2605.365695 10.3284 BFGS: 1957 11:17:19 -2605.812378 10.2124 BFGS: 1958 11:17:19 -2606.260991 10.0962 BFGS: 1959 11:17:19 -2606.700824 9.9746 BFGS: 1960 11:17:19 -2607.139396 9.8502 BFGS: 1961 11:17:19 -2607.570678 9.7203 BFGS: 1962 11:17:19 -2607.997392 9.5862 BFGS: 1963 11:17:19 -2608.417192 9.4472 BFGS: 1964 11:17:19 -2608.831131 9.3039 BFGS: 1965 11:17:20 -2609.238106 9.1561 BFGS: 1966 11:17:20 -2609.638553 9.0041 BFGS: 1967 11:17:20 -2610.031993 8.8479 BFGS: 1968 11:17:20 -2610.404207 8.6785 BFGS: 1969 11:17:20 -2610.782937 8.5220 BFGS: 1970 11:17:20 -2611.147857 8.3555 BFGS: 1971 11:17:20 -2611.513178 8.1882 BFGS: 1972 11:17:20 -2611.865757 8.0139 BFGS: 1973 11:17:20 -2612.216664 7.8346 BFGS: 1974 11:17:20 -2612.550821 7.6542 BFGS: 1975 11:17:20 -2612.886696 7.4716 BFGS: 1976 11:17:21 -2613.206414 7.2815 BFGS: 1977 11:17:21 -2613.526458 7.0907 BFGS: 1978 11:17:21 -2613.830018 6.8925 BFGS: 1979 11:17:21 -2614.131375 6.6958 BFGS: 1980 11:17:21 -2614.418577 6.4898 BFGS: 1981 11:17:21 -2614.703735 6.2832 BFGS: 1982 11:17:21 -2614.972880 6.0693 BFGS: 1983 11:17:21 -2615.237372 5.8557 BFGS: 1984 11:17:21 -2615.488449 5.6354 BFGS: 1985 11:17:21 -2615.732846 5.4134 BFGS: 1986 11:17:21 -2615.965479 5.1870 BFGS: 1987 11:17:21 -2616.187805 4.9598 BFGS: 1988 11:17:22 -2616.400904 4.7269 BFGS: 1989 11:17:22 -2616.601472 4.4937 BFGS: 1990 11:17:22 -2616.795202 4.2536 BFGS: 1991 11:17:22 -2616.975011 4.0094 BFGS: 1992 11:17:22 -2617.149401 3.7623 BFGS: 1993 11:17:22 -2617.302334 3.5062 BFGS: 1994 11:17:22 -2617.460739 3.2549 BFGS: 1995 11:17:22 -2617.584622 2.9900 BFGS: 1996 11:17:22 -2617.726946 2.7242 BFGS: 1997 11:17:22 -2617.825712 2.4554 BFGS: 1998 11:17:22 -2617.932422 2.1680 BFGS: 1999 11:17:22 -2618.010966 1.8905 BFGS: 2000 11:17:23 -2618.085609 1.5987 BFGS: 2001 11:17:23 -2618.141569 1.3090 BFGS: 2002 11:17:23 -2618.185745 0.9887 BFGS: 2003 11:17:23 -2618.212912 0.6642 BFGS: 2004 11:17:23 -2618.223652 0.3325 BFGS: 2005 11:17:23 -2618.225099 0.2909 BFGS: 2006 11:17:23 -2618.231389 0.1440 BFGS: 2007 11:17:23 -2618.233512 0.0761 BFGS: 2008 11:17:23 -2618.234063 0.0408 BFGS: 2009 11:17:23 -2618.234133 0.0224 BFGS: 2010 11:17:23 -2618.234147 0.0060 BFGS: 2011 11:17:24 -2618.234149 0.0032 BFGS: 2012 11:17:24 -2618.234149 0.0037 BFGS: 2013 11:17:24 -2618.234149 0.0033 BFGS: 2014 11:17:24 -2618.234149 0.0014 BFGS: 2015 11:17:24 -2618.234149 0.0004 BFGS: 2016 11:17:24 -2618.234149 0.0001 BFGS: 2017 11:17:24 -2618.234150 0.0001 BFGS: 2018 11:17:24 -2618.234150 0.0000 BFGS: 2019 11:17:24 -2618.234150 0.0000 BFGS: 2020 11:17:24 -2618.234150 0.0000 BFGS: 2021 11:17:24 -2618.234150 0.0000 BFGS: 2022 11:17:24 -2618.234150 0.0000 BFGS: 2023 11:17:25 -2618.234150 0.0000 BFGS: 2024 11:17:25 -2618.234150 0.0000 BFGS: 2025 11:17:25 -2618.234150 0.0000 Minimization converged after 2025 steps. Maximum force component: 5.68939666345113e-09 eV/Angstrom Maximum stress component: 6.259559175450941e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', '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 = [[3.56382111e-30 0.00000000e+00 7.49870155e-01] [6.66666667e-01 3.33333333e-01 8.32034886e-02] [3.33333333e-01 6.66666667e-01 4.16536822e-01] [0.00000000e+00 9.77446338e-18 2.50129845e-01] [6.66666667e-01 3.33333333e-01 5.83463178e-01] [3.33333333e-01 6.66666667e-01 9.16796511e-01] [3.97540123e-02 7.87962901e-01 4.52114875e-01] [2.12037099e-01 2.51791111e-01 4.52114875e-01] [7.48208889e-01 9.60245988e-01 4.52114875e-01] [7.06420679e-01 1.21296234e-01 7.85448209e-01] [8.78703766e-01 5.85124445e-01 7.85448209e-01] [4.14875555e-01 2.93579321e-01 7.85448209e-01] [3.73087346e-01 4.54629568e-01 1.18781542e-01] [5.45370432e-01 9.18457778e-01 1.18781542e-01] [8.15422219e-02 6.26912654e-01 1.18781542e-01] [9.60245988e-01 2.12037099e-01 5.47885125e-01] [7.87962901e-01 7.48208889e-01 5.47885125e-01] [2.51791111e-01 3.97540123e-02 5.47885125e-01] [6.26912654e-01 5.45370432e-01 8.81218458e-01] [4.54629568e-01 8.15422219e-02 8.81218458e-01] [9.18457778e-01 3.73087346e-01 8.81218458e-01] [2.93579321e-01 8.78703766e-01 2.14551791e-01] [1.21296234e-01 4.14875555e-01 2.14551791e-01] [5.85124445e-01 7.06420679e-01 2.14551791e-01] [6.44531629e-01 7.53899516e-01 7.97206792e-01] [2.46100484e-01 8.90632113e-01 7.97206792e-01] [1.09367887e-01 3.55468371e-01 7.97206792e-01] [3.11198296e-01 8.72328496e-02 1.30540125e-01] [9.12767150e-01 2.23965446e-01 1.30540125e-01] [7.76034554e-01 6.88801704e-01 1.30540125e-01] [9.77864962e-01 4.20566183e-01 4.63873459e-01] [5.79433817e-01 5.57298779e-01 4.63873459e-01] [4.42701221e-01 2.21350378e-02 4.63873459e-01] [3.55468371e-01 2.46100484e-01 2.02793208e-01] [7.53899516e-01 1.09367887e-01 2.02793208e-01] [8.90632113e-01 6.44531629e-01 2.02793208e-01] [2.21350378e-02 5.79433817e-01 5.36126541e-01] [4.20566183e-01 4.42701221e-01 5.36126541e-01] [5.57298779e-01 9.77864962e-01 5.36126541e-01] [6.88801704e-01 9.12767150e-01 8.69459875e-01] [8.72328496e-02 7.76034554e-01 8.69459875e-01] [2.23965446e-01 3.11198296e-01 8.69459875e-01] [3.75242829e-01 5.50518040e-01 8.26347734e-01] [4.49481960e-01 8.24724790e-01 8.26347734e-01] [1.75275210e-01 6.24757171e-01 8.26347734e-01] [4.19094959e-02 8.83851373e-01 1.59681068e-01] [1.16148627e-01 1.58058123e-01 1.59681068e-01] [8.41941877e-01 9.58090504e-01 1.59681068e-01] [7.08576163e-01 2.17184706e-01 4.93014401e-01] [7.82815294e-01 4.91391456e-01 4.93014401e-01] [5.08608544e-01 2.91423837e-01 4.93014401e-01] [6.24757171e-01 4.49481960e-01 1.73652266e-01] [5.50518040e-01 1.75275210e-01 1.73652266e-01] [8.24724790e-01 3.75242829e-01 1.73652266e-01] [2.91423837e-01 7.82815294e-01 5.06985599e-01] [2.17184706e-01 5.08608544e-01 5.06985599e-01] [4.91391456e-01 7.08576163e-01 5.06985599e-01] [9.58090504e-01 1.16148627e-01 8.40318932e-01] [8.83851373e-01 8.41941877e-01 8.40318932e-01] [1.58058123e-01 4.19094959e-02 8.40318932e-01] [7.83785601e-18 0.00000000e+00 9.33574067e-01] [6.66666667e-01 3.33333333e-01 2.66907400e-01] [3.33333333e-01 6.66666667e-01 6.00240734e-01] [0.00000000e+00 1.46765708e-17 6.64259330e-02] [6.66666667e-01 3.33333333e-01 3.99759266e-01] [3.33333333e-01 6.66666667e-01 7.33092600e-01] [6.24646308e-01 5.45565862e-01 6.88305345e-01] [4.54434138e-01 7.90804456e-02 6.88305345e-01] [9.20919554e-01 3.75353692e-01 6.88305345e-01] [2.91312975e-01 8.78899196e-01 2.16386781e-02] [1.21100804e-01 4.12413779e-01 2.16386781e-02] [5.87586221e-01 7.08687025e-01 2.16386781e-02] [9.57979641e-01 2.12232529e-01 3.54972011e-01] [7.87767471e-01 7.45747112e-01 3.54972011e-01] [2.54252888e-01 4.20203586e-02 3.54972011e-01] [3.75353692e-01 4.54434138e-01 3.11694655e-01] [5.45565862e-01 9.20919554e-01 3.11694655e-01] [7.90804456e-02 6.24646308e-01 3.11694655e-01] [4.20203586e-02 7.87767471e-01 6.45027989e-01] [2.12232529e-01 2.54252888e-01 6.45027989e-01] [7.45747112e-01 9.57979641e-01 6.45027989e-01] [7.08687025e-01 1.21100804e-01 9.78361322e-01] [8.78899196e-01 5.87586221e-01 9.78361322e-01] [4.12413779e-01 2.91312975e-01 9.78361322e-01]] cellpar = Cell([[3.5521324155966743, 3.739819354032729, 1.224319859839145e-16], [-5.0148447739551845, 1.2063272324963203, 4.512616377163559e-15], [1.2498499192238421e-15, 7.32279211084695e-15, 16.28647276078166]]) forces = [[ 4.37082241e-25 2.55818376e-24 5.68939666e-09] [ 4.36885320e-25 2.55823113e-24 5.68939666e-09] [ 4.37208834e-25 2.55815331e-24 5.68939666e-09] [-4.36566499e-25 -2.55789546e-24 -5.68939666e-09] [-4.36850155e-25 -2.55823959e-24 -5.68939666e-09] [-4.36758727e-25 -2.55826158e-24 -5.68939666e-09] [ 1.26012421e-09 5.15495673e-10 2.74793754e-09] [-1.07649445e-09 8.33551744e-10 2.74793754e-09] [-1.83629758e-10 -1.34904742e-09 2.74793754e-09] [ 1.26012421e-09 5.15495673e-10 2.74793754e-09] [-1.07649445e-09 8.33551744e-10 2.74793754e-09] [-1.83629758e-10 -1.34904742e-09 2.74793754e-09] [ 1.26012421e-09 5.15495673e-10 2.74793754e-09] [-1.07649445e-09 8.33551744e-10 2.74793754e-09] [-1.83629758e-10 -1.34904742e-09 2.74793754e-09] [-1.26012421e-09 -5.15495673e-10 -2.74793754e-09] [ 1.07649445e-09 -8.33551744e-10 -2.74793754e-09] [ 1.83629758e-10 1.34904742e-09 -2.74793754e-09] [-1.26012421e-09 -5.15495673e-10 -2.74793754e-09] [ 1.07649445e-09 -8.33551744e-10 -2.74793754e-09] [ 1.83629758e-10 1.34904742e-09 -2.74793754e-09] [-1.26012421e-09 -5.15495673e-10 -2.74793754e-09] [ 1.07649445e-09 -8.33551744e-10 -2.74793754e-09] [ 1.83629758e-10 1.34904742e-09 -2.74793754e-09] [ 7.58939632e-10 2.01270361e-10 1.00972138e-09] [-5.53775062e-10 5.56625820e-10 1.00972138e-09] [-2.05164570e-10 -7.57896182e-10 1.00972138e-09] [ 7.58939632e-10 2.01270361e-10 1.00972138e-09] [-5.53775062e-10 5.56625820e-10 1.00972138e-09] [-2.05164570e-10 -7.57896182e-10 1.00972138e-09] [ 7.58939632e-10 2.01270361e-10 1.00972138e-09] [-5.53775062e-10 5.56625820e-10 1.00972138e-09] [-2.05164570e-10 -7.57896182e-10 1.00972138e-09] [-7.58939632e-10 -2.01270361e-10 -1.00972138e-09] [ 5.53775062e-10 -5.56625820e-10 -1.00972138e-09] [ 2.05164570e-10 7.57896182e-10 -1.00972138e-09] [-7.58939632e-10 -2.01270361e-10 -1.00972138e-09] [ 5.53775062e-10 -5.56625820e-10 -1.00972138e-09] [ 2.05164570e-10 7.57896182e-10 -1.00972138e-09] [-7.58939632e-10 -2.01270361e-10 -1.00972138e-09] [ 5.53775062e-10 -5.56625820e-10 -1.00972138e-09] [ 2.05164570e-10 7.57896182e-10 -1.00972138e-09] [ 2.36355738e-11 1.04856589e-09 1.97798262e-09] [-9.19902486e-10 -5.03813938e-10 1.97798262e-09] [ 8.96266912e-10 -5.44751953e-10 1.97798262e-09] [ 2.36355738e-11 1.04856589e-09 1.97798262e-09] [-9.19902486e-10 -5.03813938e-10 1.97798262e-09] [ 8.96266912e-10 -5.44751953e-10 1.97798262e-09] [ 2.36355738e-11 1.04856589e-09 1.97798262e-09] [-9.19902486e-10 -5.03813938e-10 1.97798262e-09] [ 8.96266912e-10 -5.44751953e-10 1.97798262e-09] [-2.36355738e-11 -1.04856589e-09 -1.97798262e-09] [ 9.19902486e-10 5.03813938e-10 -1.97798262e-09] [-8.96266912e-10 5.44751953e-10 -1.97798262e-09] [-2.36355738e-11 -1.04856589e-09 -1.97798262e-09] [ 9.19902486e-10 5.03813938e-10 -1.97798262e-09] [-8.96266912e-10 5.44751953e-10 -1.97798262e-09] [-2.36355738e-11 -1.04856589e-09 -1.97798262e-09] [ 9.19902486e-10 5.03813938e-10 -1.97798262e-09] [-8.96266912e-10 5.44751953e-10 -1.97798262e-09] [-6.50126826e-26 -3.76890905e-25 -8.37266065e-10] [-6.47970088e-26 -3.76736606e-25 -8.37266065e-10] [-6.49189149e-26 -3.76501101e-25 -8.37266065e-10] [ 6.45344510e-26 3.76387404e-25 8.37266065e-10] [ 6.46938616e-26 3.76555238e-25 8.37266065e-10] [ 6.46375982e-26 3.76568772e-25 8.37266065e-10] [-1.15738451e-09 -2.15582149e-09 1.63172578e-10] [ 2.44568843e-09 7.55863534e-11 1.63172578e-10] [-1.28830392e-09 2.08023514e-09 1.63172578e-10] [-1.15738451e-09 -2.15582149e-09 1.63172578e-10] [ 2.44568843e-09 7.55863534e-11 1.63172578e-10] [-1.28830392e-09 2.08023514e-09 1.63172578e-10] [-1.15738451e-09 -2.15582149e-09 1.63172578e-10] [ 2.44568843e-09 7.55863534e-11 1.63172578e-10] [-1.28830392e-09 2.08023514e-09 1.63172578e-10] [ 1.15738451e-09 2.15582149e-09 -1.63172578e-10] [-2.44568843e-09 -7.55863534e-11 -1.63172578e-10] [ 1.28830392e-09 -2.08023514e-09 -1.63172578e-10] [ 1.15738451e-09 2.15582149e-09 -1.63172578e-10] [-2.44568843e-09 -7.55863534e-11 -1.63172578e-10] [ 1.28830392e-09 -2.08023514e-09 -1.63172578e-10] [ 1.15738451e-09 2.15582149e-09 -1.63172578e-10] [-2.44568843e-09 -7.55863534e-11 -1.63172578e-10] [ 1.28830392e-09 -2.08023514e-09 -1.63172578e-10]] stress = [-5.35177077e-11 -5.35177077e-11 6.25955918e-11 2.53368772e-25 -3.01562631e-27 3.58475084e-24] energy per atom = -31.169454160717027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0