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 13:23:19 -354.467074 17.3389 BFGS: 1 13:23:19 -399.299847 13.4331 BFGS: 2 13:23:19 -424.184220 10.3737 BFGS: 3 13:23:20 -438.334518 14.9882 BFGS: 4 13:23:20 -455.404151 9.5187 BFGS: 5 13:23:20 -464.136480 10.3638 BFGS: 6 13:23:20 -471.995441 6.2908 BFGS: 7 13:23:20 -476.870573 3.4495 BFGS: 8 13:23:20 -480.427244 2.8724 BFGS: 9 13:23:20 -483.326710 3.5828 BFGS: 10 13:23:20 -485.796568 3.9559 BFGS: 11 13:23:20 -488.364748 4.1975 BFGS: 12 13:23:20 -491.064364 4.3930 BFGS: 13 13:23:20 -493.872667 4.6952 BFGS: 14 13:23:21 -496.761672 5.1329 BFGS: 15 13:23:21 -499.634941 5.4924 BFGS: 16 13:23:21 -502.492802 5.7973 BFGS: 17 13:23:21 -505.333390 6.0750 BFGS: 18 13:23:22 -508.163130 6.3446 BFGS: 19 13:23:22 -511.002957 6.6140 BFGS: 20 13:23:22 -513.898335 6.8788 BFGS: 21 13:23:22 -516.920277 7.1428 BFGS: 22 13:23:23 -520.164984 7.4103 BFGS: 23 13:23:23 -523.738345 7.6599 BFGS: 24 13:23:23 -527.773532 7.9099 BFGS: 25 13:23:23 -532.417659 8.1256 BFGS: 26 13:23:23 -537.829853 8.3328 BFGS: 27 13:23:23 -544.135475 8.4611 BFGS: 28 13:23:24 -551.452892 8.5676 BFGS: 29 13:23:24 -559.763747 8.5148 BFGS: 30 13:23:24 -568.935381 8.4755 BFGS: 31 13:23:25 -578.588284 8.1704 BFGS: 32 13:23:25 -587.835516 8.3317 BFGS: 33 13:23:25 -596.686527 8.4573 BFGS: 34 13:23:25 -607.949375 8.2110 BFGS: 35 13:23:26 -618.527029 8.2393 BFGS: 36 13:23:26 -629.020765 8.2644 BFGS: 37 13:23:26 -639.376082 8.8862 BFGS: 38 13:23:27 -649.525085 10.9448 BFGS: 39 13:23:27 -659.451893 13.2836 BFGS: 40 13:23:27 -669.085156 15.8270 BFGS: 41 13:23:28 -677.929861 18.2915 BFGS: 42 13:23:28 -686.169110 20.5914 BFGS: 43 13:23:28 -694.023430 22.6853 BFGS: 44 13:23:28 -701.708833 24.6500 BFGS: 45 13:23:28 -709.439161 26.7813 BFGS: 46 13:23:29 -717.448973 28.2702 BFGS: 47 13:23:29 -725.755515 31.0190 BFGS: 48 13:23:29 -734.625930 28.6541 BFGS: 49 13:23:29 -743.223384 21.9790 BFGS: 50 13:23:30 -753.321409 26.4278 BFGS: 51 13:23:30 -763.176665 31.2967 BFGS: 52 13:23:30 -772.473005 36.4641 BFGS: 53 13:23:31 -780.945100 42.0011 BFGS: 54 13:23:31 -788.559274 47.7721 BFGS: 55 13:23:31 -795.327112 53.0041 BFGS: 56 13:23:32 -801.004409 56.6106 BFGS: 57 13:23:32 -806.308020 59.1274 BFGS: 58 13:23:32 -811.576202 61.1131 BFGS: 59 13:23:33 -817.384703 61.5123 BFGS: 60 13:23:33 -824.294296 61.1797 BFGS: 61 13:23:33 -832.858016 59.3292 BFGS: 62 13:23:34 -842.610722 57.2406 BFGS: 63 13:23:34 -853.249667 54.5030 BFGS: 64 13:23:34 -864.434139 51.8962 BFGS: 65 13:23:34 -875.651265 49.0105 BFGS: 66 13:23:35 -885.801378 46.3930 BFGS: 67 13:23:35 -893.681728 43.5280 BFGS: 68 13:23:36 -898.733722 41.2532 BFGS: 69 13:23:36 -903.195586 38.7579 BFGS: 70 13:23:36 -907.437474 36.4125 BFGS: 71 13:23:36 -911.600072 33.9022 BFGS: 72 13:23:37 -915.611776 31.5510 BFGS: 73 13:23:37 -919.522481 29.1650 BFGS: 74 13:23:37 -923.299460 26.8883 BFGS: 75 13:23:38 -926.960542 24.6725 BFGS: 76 13:23:38 -930.484521 22.5611 BFGS: 77 13:23:38 -933.860599 20.5529 BFGS: 78 13:23:39 -937.061062 18.6632 BFGS: 79 13:23:39 -940.067359 16.8763 BFGS: 80 13:23:39 -942.859696 15.1963 BFGS: 81 13:23:39 -945.432589 13.6149 BFGS: 82 13:23:40 -947.799560 12.3182 BFGS: 83 13:23:40 -949.982754 12.0875 BFGS: 84 13:23:41 -952.011515 11.8668 BFGS: 85 13:23:41 -953.912163 11.6605 BFGS: 86 13:23:41 -955.708701 11.4704 BFGS: 87 13:23:42 -957.421473 11.2938 BFGS: 88 13:23:42 -959.065284 11.1301 BFGS: 89 13:23:42 -960.652327 10.9779 BFGS: 90 13:23:42 -962.190067 10.8353 BFGS: 91 13:23:43 -963.685373 10.7016 BFGS: 92 13:23:43 -965.142212 10.5760 BFGS: 93 13:23:44 -966.563700 10.4577 BFGS: 94 13:23:44 -967.951771 10.3463 BFGS: 95 13:23:44 -969.307942 10.2415 BFGS: 96 13:23:45 -970.633351 10.1448 BFGS: 97 13:23:45 -971.929759 10.0507 BFGS: 98 13:23:45 -973.198449 9.9645 BFGS: 99 13:23:46 -974.440210 9.8809 BFGS: 100 13:23:46 -975.655627 9.8068 BFGS: 101 13:23:47 -976.846684 9.7344 BFGS: 102 13:23:47 -978.015865 9.6684 BFGS: 103 13:23:48 -979.164132 9.6050 BFGS: 104 13:23:48 -980.293996 9.5466 BFGS: 105 13:23:49 -981.407184 9.4910 BFGS: 106 13:23:49 -982.505454 9.4387 BFGS: 107 13:23:49 -983.589761 9.3893 BFGS: 108 13:23:50 -984.662561 9.3418 BFGS: 109 13:23:50 -985.723917 9.2959 BFGS: 110 13:23:50 -986.776157 9.2532 BFGS: 111 13:23:51 -987.818898 9.2103 BFGS: 112 13:23:51 -988.854626 9.1702 BFGS: 113 13:23:51 -989.883123 9.1333 BFGS: 114 13:23:52 -990.905407 9.0945 BFGS: 115 13:23:52 -991.921549 9.0565 BFGS: 116 13:23:52 -992.933393 9.0203 BFGS: 117 13:23:53 -993.940539 8.9828 BFGS: 118 13:23:53 -994.944171 8.9473 BFGS: 119 13:23:53 -995.944387 8.9117 BFGS: 120 13:23:53 -996.942225 8.8744 BFGS: 121 13:23:54 -997.937560 8.8384 BFGS: 122 13:23:54 -998.931082 8.8045 BFGS: 123 13:23:54 -999.922408 8.7708 BFGS: 124 13:23:55 -1000.913157 8.7384 BFGS: 125 13:23:55 -1001.902154 8.7657 BFGS: 126 13:23:55 -1002.891302 8.8115 BFGS: 127 13:23:56 -1003.879154 8.8793 BFGS: 128 13:23:56 -1004.867948 8.9177 BFGS: 129 13:23:57 -1005.855642 8.9838 BFGS: 130 13:23:57 -1006.844834 9.0151 BFGS: 131 13:23:58 -1007.833441 9.0788 BFGS: 132 13:23:58 -1008.824015 9.1069 BFGS: 133 13:23:58 -1009.814519 9.1665 BFGS: 134 13:23:58 -1010.807709 9.1952 BFGS: 135 13:23:59 -1011.800974 9.2497 BFGS: 136 13:23:59 -1012.796450 9.2828 BFGS: 137 13:23:59 -1013.792972 9.3319 BFGS: 138 13:24:00 -1014.791759 9.3655 BFGS: 139 13:24:00 -1015.791898 9.4111 BFGS: 140 13:24:00 -1016.794196 9.4461 BFGS: 141 13:24:01 -1017.798009 9.4887 BFGS: 142 13:24:01 -1018.802200 9.5274 BFGS: 143 13:24:01 -1019.806816 9.5720 BFGS: 144 13:24:02 -1020.812850 9.6025 BFGS: 145 13:24:03 -1021.818728 9.6618 BFGS: 146 13:24:03 -1022.827876 9.6797 BFGS: 147 13:24:03 -1023.835553 9.7822 BFGS: 148 13:24:04 -1024.834787 10.0560 BFGS: 149 13:24:04 -1025.849812 10.0709 BFGS: 150 13:24:05 -1026.866121 10.1092 BFGS: 151 13:24:05 -1027.885720 10.1421 BFGS: 152 13:24:05 -1028.908838 10.1748 BFGS: 153 13:24:05 -1029.935946 10.2057 BFGS: 154 13:24:05 -1030.967871 10.2358 BFGS: 155 13:24:06 -1032.005385 10.2582 BFGS: 156 13:24:06 -1033.048461 10.2882 BFGS: 157 13:24:06 -1034.097813 10.3141 BFGS: 158 13:24:07 -1035.154380 10.3407 BFGS: 159 13:24:07 -1036.218799 10.3645 BFGS: 160 13:24:07 -1037.292244 10.3889 BFGS: 161 13:24:07 -1038.375955 10.4107 BFGS: 162 13:24:07 -1039.471259 10.4340 BFGS: 163 13:24:08 -1040.579313 10.4546 BFGS: 164 13:24:08 -1041.703185 10.4731 BFGS: 165 13:24:08 -1042.843105 10.4918 BFGS: 166 13:24:08 -1044.001767 10.5109 BFGS: 167 13:24:08 -1045.181588 10.5281 BFGS: 168 13:24:09 -1046.386148 10.5474 BFGS: 169 13:24:09 -1047.618940 10.5640 BFGS: 170 13:24:09 -1048.885134 10.5835 BFGS: 171 13:24:10 -1050.189950 10.6027 BFGS: 172 13:24:10 -1051.540972 10.6194 BFGS: 173 13:24:10 -1052.946224 10.6384 BFGS: 174 13:24:10 -1054.416757 10.6596 BFGS: 175 13:24:11 -1055.964767 10.6791 BFGS: 176 13:24:11 -1057.606400 10.7036 BFGS: 177 13:24:11 -1059.359259 10.7256 BFGS: 178 13:24:11 -1061.247010 10.7483 BFGS: 179 13:24:11 -1063.288897 10.7728 BFGS: 180 13:24:12 -1065.509715 10.8052 BFGS: 181 13:24:12 -1067.926695 10.8367 BFGS: 182 13:24:12 -1070.563838 10.8786 BFGS: 183 13:24:12 -1073.429592 10.9183 BFGS: 184 13:24:12 -1076.526364 10.9775 BFGS: 185 13:24:12 -1079.829375 11.0380 BFGS: 186 13:24:12 -1083.292430 11.1360 BFGS: 187 13:24:13 -1086.821400 11.2470 BFGS: 188 13:24:13 -1090.267369 11.4406 BFGS: 189 13:24:13 -1093.473075 11.6464 BFGS: 190 13:24:13 -1096.323157 11.9204 BFGS: 191 13:24:13 -1098.828576 12.1801 BFGS: 192 13:24:13 -1101.063621 12.4732 BFGS: 193 13:24:14 -1103.102482 12.7366 BFGS: 194 13:24:14 -1105.007195 13.0199 BFGS: 195 13:24:14 -1106.819173 13.2765 BFGS: 196 13:24:14 -1108.567967 13.5473 BFGS: 197 13:24:14 -1110.273123 13.8010 BFGS: 198 13:24:14 -1111.949770 14.0681 BFGS: 199 13:24:14 -1113.607927 14.3204 BFGS: 200 13:24:14 -1115.256481 14.5857 BFGS: 201 13:24:14 -1116.900973 14.8413 BFGS: 202 13:24:15 -1118.546952 15.1051 BFGS: 203 13:24:15 -1120.204720 15.3394 BFGS: 204 13:24:15 -1121.893742 15.6242 BFGS: 205 13:24:15 -1123.622795 15.8374 BFGS: 206 13:24:15 -1125.418014 16.1691 BFGS: 207 13:24:16 -1127.289009 16.3426 BFGS: 208 13:24:16 -1129.274826 16.7864 BFGS: 209 13:24:17 -1131.388399 16.7665 BFGS: 210 13:24:17 -1133.714297 17.8597 BFGS: 211 13:24:18 -1135.948443 20.4619 BFGS: 212 13:24:18 -1138.603996 20.2635 BFGS: 213 13:24:18 -1141.457385 20.5610 BFGS: 214 13:24:18 -1144.598467 20.5529 BFGS: 215 13:24:18 -1147.995303 20.6454 BFGS: 216 13:24:18 -1151.671090 20.5043 BFGS: 217 13:24:19 -1155.597156 20.4076 BFGS: 218 13:24:19 -1159.775888 20.1181 BFGS: 219 13:24:19 -1164.165992 19.8349 BFGS: 220 13:24:20 -1168.735736 19.4156 BFGS: 221 13:24:20 -1173.411001 18.9889 BFGS: 222 13:24:20 -1178.103767 18.4882 BFGS: 223 13:24:21 -1182.673703 17.9936 BFGS: 224 13:24:21 -1187.014559 17.4960 BFGS: 225 13:24:21 -1190.969553 17.0066 BFGS: 226 13:24:21 -1194.475523 16.5462 BFGS: 227 13:24:22 -1197.558195 16.1291 BFGS: 228 13:24:22 -1200.287009 15.7704 BFGS: 229 13:24:22 -1202.737596 15.4617 BFGS: 230 13:24:23 -1204.978679 15.2069 BFGS: 231 13:24:23 -1207.061351 15.0008 BFGS: 232 13:24:23 -1209.023311 14.8385 BFGS: 233 13:24:24 -1210.893319 14.7171 BFGS: 234 13:24:24 -1212.691627 14.6085 BFGS: 235 13:24:25 -1214.431755 14.5482 BFGS: 236 13:24:25 -1216.125581 14.4946 BFGS: 237 13:24:26 -1217.781274 14.4747 BFGS: 238 13:24:26 -1219.406390 14.4625 BFGS: 239 13:24:26 -1221.006635 14.4682 BFGS: 240 13:24:27 -1222.585094 14.4874 BFGS: 241 13:24:27 -1224.145699 14.5127 BFGS: 242 13:24:27 -1225.691287 14.5450 BFGS: 243 13:24:27 -1227.225334 14.5935 BFGS: 244 13:24:28 -1228.749269 14.6398 BFGS: 245 13:24:28 -1230.264437 14.6976 BFGS: 246 13:24:28 -1231.771375 14.7603 BFGS: 247 13:24:29 -1233.272913 14.8245 BFGS: 248 13:24:29 -1234.769865 14.8880 BFGS: 249 13:24:29 -1236.263188 14.9563 BFGS: 250 13:24:30 -1237.753966 15.0236 BFGS: 251 13:24:30 -1239.241368 15.0968 BFGS: 252 13:24:30 -1240.727919 15.1667 BFGS: 253 13:24:30 -1242.214279 15.2363 BFGS: 254 13:24:31 -1243.700122 15.2994 BFGS: 255 13:24:31 -1245.185756 15.3632 BFGS: 256 13:24:32 -1246.671469 15.4266 BFGS: 257 13:24:32 -1248.157405 15.4867 BFGS: 258 13:24:32 -1249.644565 15.5522 BFGS: 259 13:24:32 -1251.133658 15.5423 BFGS: 260 13:24:33 -1252.634453 15.9186 BFGS: 261 13:24:33 -1254.134608 16.0734 BFGS: 262 13:24:34 -1255.643590 16.1111 BFGS: 263 13:24:34 -1257.166847 16.1873 BFGS: 264 13:24:34 -1258.704857 16.2257 BFGS: 265 13:24:34 -1260.264228 16.3356 BFGS: 266 13:24:35 -1261.818700 16.4877 BFGS: 267 13:24:35 -1263.428314 16.4521 BFGS: 268 13:24:35 -1265.038023 16.4141 BFGS: 269 13:24:36 -1266.644750 16.3607 BFGS: 270 13:24:36 -1268.245231 16.2957 BFGS: 271 13:24:36 -1269.836283 16.2237 BFGS: 272 13:24:37 -1271.415261 16.1318 BFGS: 273 13:24:37 -1272.979230 16.0350 BFGS: 274 13:24:38 -1274.524265 15.9211 BFGS: 275 13:24:38 -1276.046724 15.8030 BFGS: 276 13:24:38 -1277.543861 15.6780 BFGS: 277 13:24:39 -1279.012893 15.5486 BFGS: 278 13:24:39 -1280.450771 15.4124 BFGS: 279 13:24:40 -1281.854354 15.2819 BFGS: 280 13:24:40 -1283.220689 15.1541 BFGS: 281 13:24:40 -1284.546390 15.0346 BFGS: 282 13:24:40 -1285.828716 14.9264 BFGS: 283 13:24:41 -1287.067140 14.8320 BFGS: 284 13:24:41 -1288.262928 14.7560 BFGS: 285 13:24:41 -1289.422870 14.7093 BFGS: 286 13:24:41 -1290.558328 14.6958 BFGS: 287 13:24:42 -1291.682025 14.7200 BFGS: 288 13:24:42 -1292.808261 14.7860 BFGS: 289 13:24:42 -1293.946105 14.8924 BFGS: 290 13:24:43 -1295.100896 15.0314 BFGS: 291 13:24:43 -1296.273995 15.1948 BFGS: 292 13:24:44 -1297.464182 15.3797 BFGS: 293 13:24:44 -1298.667859 15.5648 BFGS: 294 13:24:44 -1299.880622 15.7513 BFGS: 295 13:24:44 -1301.098443 15.9371 BFGS: 296 13:24:45 -1302.317923 16.1107 BFGS: 297 13:24:45 -1303.535371 16.2713 BFGS: 298 13:24:45 -1304.747484 16.4149 BFGS: 299 13:24:46 -1305.952320 16.5420 BFGS: 300 13:24:46 -1307.148455 16.6515 BFGS: 301 13:24:46 -1308.335066 16.7436 BFGS: 302 13:24:47 -1309.511856 16.8188 BFGS: 303 13:24:47 -1310.679249 16.8736 BFGS: 304 13:24:47 -1311.836887 16.9201 BFGS: 305 13:24:48 -1312.986014 16.9517 BFGS: 306 13:24:48 -1314.127435 16.9694 BFGS: 307 13:24:48 -1315.262129 16.9751 BFGS: 308 13:24:49 -1316.391121 16.9699 BFGS: 309 13:24:49 -1317.515463 16.9544 BFGS: 310 13:24:49 -1318.636192 16.9295 BFGS: 311 13:24:50 -1319.754313 16.8956 BFGS: 312 13:24:50 -1320.870776 16.8532 BFGS: 313 13:24:51 -1321.986622 16.8028 BFGS: 314 13:24:51 -1323.101104 16.7488 BFGS: 315 13:24:51 -1324.216783 16.6812 BFGS: 316 13:24:51 -1325.333858 16.6077 BFGS: 317 13:24:51 -1326.452944 16.5268 BFGS: 318 13:24:52 -1327.572198 16.4392 BFGS: 319 13:24:52 -1328.694157 16.3436 BFGS: 320 13:24:52 -1329.818521 16.2411 BFGS: 321 13:24:52 -1330.944877 16.1314 BFGS: 322 13:24:52 -1332.072902 16.0142 BFGS: 323 13:24:53 -1333.200941 15.8875 BFGS: 324 13:24:53 -1334.326732 15.7590 BFGS: 325 13:24:53 -1335.448960 15.6199 BFGS: 326 13:24:53 -1336.566182 15.4680 BFGS: 327 13:24:53 -1337.675117 15.3085 BFGS: 328 13:24:54 -1338.771401 15.1406 BFGS: 329 13:24:54 -1339.852042 14.9566 BFGS: 330 13:24:54 -1340.910530 14.7614 BFGS: 331 13:24:54 -1341.942428 14.5516 BFGS: 332 13:24:55 -1342.942043 14.3245 BFGS: 333 13:24:55 -1343.904221 14.0786 BFGS: 334 13:24:56 -1344.824705 13.8109 BFGS: 335 13:24:56 -1345.701282 13.5182 BFGS: 336 13:24:56 -1346.533008 13.2064 BFGS: 337 13:24:56 -1347.324178 12.8593 BFGS: 338 13:24:57 -1348.007067 12.5354 BFGS: 339 13:24:57 -1348.602871 12.2290 BFGS: 340 13:24:58 -1349.139330 11.9539 BFGS: 341 13:24:58 -1349.636751 11.6913 BFGS: 342 13:24:58 -1350.109454 11.4515 BFGS: 343 13:24:58 -1350.567779 11.2176 BFGS: 344 13:24:58 -1351.016003 11.0272 BFGS: 345 13:24:59 -1351.461380 10.8011 BFGS: 346 13:24:59 -1351.904277 10.6515 BFGS: 347 13:24:59 -1352.351180 10.4249 BFGS: 348 13:24:59 -1352.798425 10.3102 BFGS: 349 13:25:00 -1353.253876 10.0795 BFGS: 350 13:25:00 -1353.711085 9.9835 BFGS: 351 13:25:00 -1354.178430 9.7689 BFGS: 352 13:25:00 -1354.651106 9.6510 BFGS: 353 13:25:01 -1355.135020 9.4630 BFGS: 354 13:25:01 -1355.627355 9.3269 BFGS: 355 13:25:01 -1356.132332 9.1508 BFGS: 356 13:25:02 -1356.648125 9.0023 BFGS: 357 13:25:02 -1357.176904 8.8255 BFGS: 358 13:25:02 -1357.717732 8.6646 BFGS: 359 13:25:02 -1358.272542 8.4884 BFGS: 360 13:25:03 -1358.840548 8.3081 BFGS: 361 13:25:03 -1359.423461 8.1159 BFGS: 362 13:25:03 -1360.020535 7.9255 BFGS: 363 13:25:04 -1360.632420 7.7693 BFGS: 364 13:25:04 -1361.258703 7.8666 BFGS: 365 13:25:04 -1361.900845 7.9540 BFGS: 366 13:25:05 -1362.557243 8.0408 BFGS: 367 13:25:05 -1363.226940 8.1276 BFGS: 368 13:25:05 -1363.909423 8.2011 BFGS: 369 13:25:05 -1364.602577 8.2776 BFGS: 370 13:25:06 -1365.306926 8.3442 BFGS: 371 13:25:06 -1366.020247 8.4108 BFGS: 372 13:25:07 -1366.741932 8.4676 BFGS: 373 13:25:07 -1367.469973 8.5235 BFGS: 374 13:25:07 -1368.203585 8.5700 BFGS: 375 13:25:07 -1368.940883 8.6204 BFGS: 376 13:25:08 -1369.681656 8.7532 BFGS: 377 13:25:08 -1370.423469 8.8735 BFGS: 378 13:25:08 -1371.166368 8.9967 BFGS: 379 13:25:09 -1371.908261 9.1063 BFGS: 380 13:25:09 -1372.649314 9.2154 BFGS: 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-2633.457691 6.6640 BFGS: 1720 13:29:28 -2633.669944 6.5883 BFGS: 1721 13:29:28 -2633.871930 6.6097 BFGS: 1722 13:29:28 -2634.060092 6.6339 BFGS: 1723 13:29:28 -2634.236539 6.8285 BFGS: 1724 13:29:28 -2634.356877 6.9205 BFGS: 1725 13:29:29 -2634.457961 7.1305 BFGS: 1726 13:29:29 -2634.558702 7.1926 BFGS: 1727 13:29:29 -2634.661695 7.3950 BFGS: 1728 13:29:29 -2634.764225 7.4013 BFGS: 1729 13:29:29 -2634.854168 7.6909 BFGS: 1730 13:29:30 -2634.905589 7.5694 BFGS: 1731 13:29:30 -2634.970782 7.6421 BFGS: 1732 13:29:30 -2635.045454 7.7255 BFGS: 1733 13:29:30 -2635.181200 7.6496 BFGS: 1734 13:29:31 -2635.373105 7.4537 BFGS: 1735 13:29:31 -2635.654053 7.0634 BFGS: 1736 13:29:31 -2636.046951 6.5277 BFGS: 1737 13:29:31 -2636.563045 5.9701 BFGS: 1738 13:29:31 -2637.192777 6.6338 BFGS: 1739 13:29:32 -2637.887818 7.1019 BFGS: 1740 13:29:32 -2638.433178 7.3131 BFGS: 1741 13:29:32 -2638.905719 7.3964 BFGS: 1742 13:29:32 -2639.335357 7.4151 BFGS: 1743 13:29:33 -2639.736017 7.3889 BFGS: 1744 13:29:33 -2640.114122 7.3462 BFGS: 1745 13:29:33 -2640.476286 7.2894 BFGS: 1746 13:29:33 -2640.827041 7.2277 BFGS: 1747 13:29:34 -2641.168500 7.1626 BFGS: 1748 13:29:34 -2641.502584 7.0962 BFGS: 1749 13:29:34 -2641.830827 7.0278 BFGS: 1750 13:29:34 -2642.154208 6.9731 BFGS: 1751 13:29:35 -2642.472563 6.9066 BFGS: 1752 13:29:35 -2642.787482 6.8444 BFGS: 1753 13:29:35 -2643.101606 6.7753 BFGS: 1754 13:29:35 -2643.416109 6.7016 BFGS: 1755 13:29:36 -2643.731479 6.6183 BFGS: 1756 13:29:36 -2644.049244 6.5248 BFGS: 1757 13:29:36 -2644.369177 6.4189 BFGS: 1758 13:29:36 -2644.691639 6.3003 BFGS: 1759 13:29:37 -2645.017127 6.1652 BFGS: 1760 13:29:37 -2645.346061 6.0115 BFGS: 1761 13:29:37 -2645.675455 5.8461 BFGS: 1762 13:29:37 -2646.008825 5.6465 BFGS: 1763 13:29:37 -2646.341925 5.4302 BFGS: 1764 13:29:38 -2646.676584 5.1783 BFGS: 1765 13:29:38 -2647.012147 5.1474 BFGS: 1766 13:29:38 -2647.342059 5.1227 BFGS: 1767 13:29:38 -2647.662994 5.0806 BFGS: 1768 13:29:38 -2647.963191 5.0131 BFGS: 1769 13:29:39 -2648.229991 4.8972 BFGS: 1770 13:29:39 -2648.452170 4.7156 BFGS: 1771 13:29:39 -2648.602329 4.3980 BFGS: 1772 13:29:39 -2648.651627 4.0498 BFGS: 1773 13:29:39 -2648.696323 3.5743 BFGS: 1774 13:29:40 -2648.770112 3.3840 BFGS: 1775 13:29:40 -2648.829558 3.3636 BFGS: 1776 13:29:40 -2648.876259 3.3537 BFGS: 1777 13:29:40 -2648.908202 3.4673 BFGS: 1778 13:29:41 -2648.939369 3.3107 BFGS: 1779 13:29:41 -2649.005318 3.6736 BFGS: 1780 13:29:41 -2649.146703 4.0579 BFGS: 1781 13:29:42 -2649.388899 4.4775 BFGS: 1782 13:29:42 -2649.717265 4.7920 BFGS: 1783 13:29:42 -2650.125747 5.0370 BFGS: 1784 13:29:42 -2650.603865 5.2230 BFGS: 1785 13:29:43 -2651.130000 5.3520 BFGS: 1786 13:29:43 -2651.703484 5.4409 BFGS: 1787 13:29:43 -2652.308279 5.4936 BFGS: 1788 13:29:43 -2652.937140 5.5075 BFGS: 1789 13:29:44 -2653.586575 5.4937 BFGS: 1790 13:29:44 -2654.249594 5.4517 BFGS: 1791 13:29:44 -2654.922100 5.3895 BFGS: 1792 13:29:44 -2655.595241 5.3094 BFGS: 1793 13:29:45 -2656.269798 5.2096 BFGS: 1794 13:29:45 -2656.941270 5.0986 BFGS: 1795 13:29:45 -2657.605946 4.9754 BFGS: 1796 13:29:45 -2658.262211 4.8453 BFGS: 1797 13:29:46 -2658.904676 4.7085 BFGS: 1798 13:29:46 -2659.532137 4.5646 BFGS: 1799 13:29:46 -2660.148807 4.4221 BFGS: 1800 13:29:46 -2660.748522 4.2731 BFGS: 1801 13:29:47 -2661.332755 4.1254 BFGS: 1802 13:29:47 -2661.899254 3.9780 BFGS: 1803 13:29:47 -2662.451507 3.8297 BFGS: 1804 13:29:47 -2662.974366 3.6862 BFGS: 1805 13:29:48 -2663.491734 3.5436 BFGS: 1806 13:29:48 -2663.982919 3.3969 BFGS: 1807 13:29:48 -2664.462256 3.2586 BFGS: 1808 13:29:48 -2664.919999 3.1153 BFGS: 1809 13:29:49 -2665.366270 2.9834 BFGS: 1810 13:29:49 -2665.782414 2.8424 BFGS: 1811 13:29:49 -2666.189092 2.7145 BFGS: 1812 13:29:49 -2666.567464 2.5797 BFGS: 1813 13:29:50 -2666.936245 2.4959 BFGS: 1814 13:29:50 -2667.281256 2.4534 BFGS: 1815 13:29:50 -2667.608685 2.4176 BFGS: 1816 13:29:50 -2667.919189 2.3792 BFGS: 1817 13:29:51 -2668.209861 2.3417 BFGS: 1818 13:29:51 -2668.482204 2.3045 BFGS: 1819 13:29:51 -2668.735469 2.2689 BFGS: 1820 13:29:51 -2668.970397 2.2331 BFGS: 1821 13:29:51 -2669.186108 2.1977 BFGS: 1822 13:29:52 -2669.382226 2.1636 BFGS: 1823 13:29:52 -2669.561614 2.1346 BFGS: 1824 13:29:52 -2669.720492 2.0985 BFGS: 1825 13:29:52 -2669.861965 2.0650 BFGS: 1826 13:29:53 -2669.982597 2.0316 BFGS: 1827 13:29:53 -2670.086966 1.9981 BFGS: 1828 13:29:53 -2670.168608 1.9651 BFGS: 1829 13:29:53 -2670.236517 1.9305 BFGS: 1830 13:29:54 -2670.278918 1.8998 BFGS: 1831 13:29:54 -2670.309081 1.8609 BFGS: 1832 13:29:54 -2670.317324 1.8293 BFGS: 1833 13:29:54 -2670.319239 1.8255 BFGS: 1834 13:29:54 -2670.319944 1.8202 BFGS: 1835 13:29:55 -2670.320389 1.8125 BFGS: 1836 13:29:55 -2670.320727 1.8049 BFGS: 1837 13:29:55 -2670.321030 1.7957 BFGS: 1838 13:29:55 -2670.321177 1.7934 BFGS: 1839 13:29:56 -2670.321289 1.7921 BFGS: 1840 13:29:56 -2670.321343 1.7950 BFGS: 1841 13:29:56 -2670.321400 1.7992 BFGS: 1842 13:29:56 -2670.321430 1.8033 BFGS: 1843 13:29:56 -2670.321457 1.8068 BFGS: 1844 13:29:57 -2670.321471 1.8087 BFGS: 1845 13:29:57 -2670.321481 1.8097 BFGS: 1846 13:29:57 -2670.321485 1.8099 BFGS: 1847 13:29:57 -2670.321488 1.8099 BFGS: 1848 13:29:58 -2670.321488 1.8098 BFGS: 1849 13:29:58 -2670.321489 1.8098 BFGS: 1850 13:29:58 -2670.321490 1.8098 BFGS: 1851 13:29:58 -2670.321491 1.8098 BFGS: 1852 13:29:59 -2670.321493 1.8098 BFGS: 1853 13:29:59 -2670.321500 1.8099 BFGS: 1854 13:29:59 -2670.321518 1.8101 BFGS: 1855 13:29:59 -2670.321565 1.8104 BFGS: 1856 13:30:00 -2670.321688 1.8107 BFGS: 1857 13:30:00 -2670.322010 1.8112 BFGS: 1858 13:30:00 -2670.322851 1.8117 BFGS: 1859 13:30:01 -2670.325053 1.8117 BFGS: 1860 13:30:01 -2670.330800 1.8095 BFGS: 1861 13:30:01 -2670.345737 1.8003 BFGS: 1862 13:30:02 -2670.384219 1.8528 BFGS: 1863 13:30:02 -2670.436070 2.3906 BFGS: 1864 13:30:02 -2670.496039 2.7409 BFGS: 1865 13:30:02 -2670.561774 2.9727 BFGS: 1866 13:30:03 -2670.631690 3.1264 BFGS: 1867 13:30:03 -2670.704532 3.2238 BFGS: 1868 13:30:03 -2670.779326 3.2783 BFGS: 1869 13:30:04 -2670.855271 3.2992 BFGS: 1870 13:30:04 -2670.931692 3.2933 BFGS: 1871 13:30:04 -2671.008007 3.2658 BFGS: 1872 13:30:05 -2671.083720 3.2209 BFGS: 1873 13:30:05 -2671.158408 3.1620 BFGS: 1874 13:30:05 -2671.231719 3.0920 BFGS: 1875 13:30:05 -2671.303367 3.0130 BFGS: 1876 13:30:06 -2671.373120 2.9271 BFGS: 1877 13:30:06 -2671.440796 2.8358 BFGS: 1878 13:30:07 -2671.506328 2.7403 BFGS: 1879 13:30:07 -2671.569167 2.6437 BFGS: 1880 13:30:07 -2671.629980 2.5435 BFGS: 1881 13:30:07 -2671.688335 2.4415 BFGS: 1882 13:30:08 -2671.744224 2.3382 BFGS: 1883 13:30:08 -2671.797656 2.2340 BFGS: 1884 13:30:08 -2671.848451 2.1306 BFGS: 1885 13:30:08 -2671.896463 2.0281 BFGS: 1886 13:30:09 -2671.942491 1.9246 BFGS: 1887 13:30:09 -2671.986026 1.8219 BFGS: 1888 13:30:09 -2672.027128 1.7189 BFGS: 1889 13:30:10 -2672.065801 1.6164 BFGS: 1890 13:30:10 -2672.102068 1.5144 BFGS: 1891 13:30:10 -2672.135951 1.4130 BFGS: 1892 13:30:10 -2672.167475 1.3122 BFGS: 1893 13:30:11 -2672.196664 1.2123 BFGS: 1894 13:30:11 -2672.223547 1.1132 BFGS: 1895 13:30:11 -2672.248267 1.0150 BFGS: 1896 13:30:12 -2672.270401 0.9197 BFGS: 1897 13:30:12 -2672.290745 0.8251 BFGS: 1898 13:30:12 -2672.309012 0.7332 BFGS: 1899 13:30:13 -2672.324991 0.6388 BFGS: 1900 13:30:13 -2672.339075 0.5534 BFGS: 1901 13:30:13 -2672.351347 0.4698 BFGS: 1902 13:30:13 -2672.361326 0.3840 BFGS: 1903 13:30:14 -2672.369541 0.3003 BFGS: 1904 13:30:14 -2672.375783 0.2177 BFGS: 1905 13:30:14 -2672.380176 0.1405 BFGS: 1906 13:30:14 -2672.382764 0.0628 BFGS: 1907 13:30:15 -2672.383457 0.0043 BFGS: 1908 13:30:15 -2672.383457 0.0035 BFGS: 1909 13:30:15 -2672.383457 0.0020 BFGS: 1910 13:30:16 -2672.383457 0.0005 BFGS: 1911 13:30:16 -2672.383457 0.0003 BFGS: 1912 13:30:16 -2672.383457 0.0001 BFGS: 1913 13:30:16 -2672.383457 0.0000 BFGS: 1914 13:30:16 -2672.383457 0.0000 BFGS: 1915 13:30:17 -2672.383457 0.0000 BFGS: 1916 13:30:17 -2672.383457 0.0000 BFGS: 1917 13:30:17 -2672.383457 0.0000 BFGS: 1918 13:30:17 -2672.383457 0.0000 Minimization converged after 1918 steps. Maximum force component: 1.0284712376818909e-08 eV/Angstrom Maximum stress component: 1.3321607988254888e-10 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 = [[2.72506857e-29 0.00000000e+00 7.45370558e-01] [6.66666667e-01 3.33333333e-01 7.87038915e-02] [3.33333333e-01 6.66666667e-01 4.12037225e-01] [0.00000000e+00 9.77446338e-18 2.54629442e-01] [6.66666667e-01 3.33333333e-01 5.87962775e-01] [3.33333333e-01 6.66666667e-01 9.21296108e-01] [1.06923703e-02 7.55072658e-01 4.56045537e-01] [2.44927342e-01 2.55619712e-01 4.56045537e-01] [7.44380288e-01 9.89307630e-01 4.56045537e-01] [6.77359037e-01 8.84059915e-02 7.89378870e-01] [9.11594009e-01 5.88953045e-01 7.89378870e-01] [4.11046955e-01 3.22640963e-01 7.89378870e-01] [3.44025704e-01 4.21739325e-01 1.22712203e-01] [5.78260675e-01 9.22286379e-01 1.22712203e-01] [7.77136212e-02 6.55974296e-01 1.22712203e-01] [9.89307630e-01 2.44927342e-01 5.43954463e-01] [7.55072658e-01 7.44380288e-01 5.43954463e-01] [2.55619712e-01 1.06923703e-02 5.43954463e-01] [6.55974296e-01 5.78260675e-01 8.77287797e-01] [4.21739325e-01 7.77136212e-02 8.77287797e-01] [9.22286379e-01 3.44025704e-01 8.77287797e-01] [3.22640963e-01 9.11594009e-01 2.10621130e-01] [8.84059915e-02 4.11046955e-01 2.10621130e-01] [5.88953045e-01 6.77359037e-01 2.10621130e-01] [8.28882024e-01 9.08901861e-01 8.33125219e-01] [9.10981389e-02 9.19980163e-01 8.33125219e-01] [8.00198374e-02 1.71117976e-01 8.33125219e-01] [4.95548690e-01 2.42235194e-01 1.66458553e-01] [7.57764806e-01 2.53313496e-01 1.66458553e-01] [7.46686504e-01 5.04451310e-01 1.66458553e-01] [1.62215357e-01 5.75568528e-01 4.99791886e-01] [4.24431472e-01 5.86646829e-01 4.99791886e-01] [4.13353171e-01 8.37784643e-01 4.99791886e-01] [1.71117976e-01 9.10981389e-02 1.66874781e-01] [9.08901861e-01 8.00198374e-02 1.66874781e-01] [9.19980163e-01 8.28882024e-01 1.66874781e-01] [8.37784643e-01 4.24431472e-01 5.00208114e-01] [5.75568528e-01 4.13353171e-01 5.00208114e-01] [5.86646829e-01 1.62215357e-01 5.00208114e-01] [5.04451310e-01 7.57764806e-01 8.33541447e-01] [2.42235194e-01 7.46686504e-01 8.33541447e-01] [2.53313496e-01 4.95548690e-01 8.33541447e-01] [4.49384816e-02 3.36691991e-01 7.82793054e-01] [6.63308009e-01 7.08246491e-01 7.82793054e-01] [2.91753509e-01 9.55061518e-01 7.82793054e-01] [7.11605148e-01 6.70025324e-01 1.16126388e-01] [3.29974676e-01 4.15798243e-02 1.16126388e-01] [9.58420176e-01 2.88394852e-01 1.16126388e-01] [3.78271815e-01 3.35865731e-03 4.49459721e-01] [9.96641343e-01 3.74913158e-01 4.49459721e-01] [6.25086842e-01 6.21728185e-01 4.49459721e-01] [9.55061518e-01 6.63308009e-01 2.17206946e-01] [3.36691991e-01 2.91753509e-01 2.17206946e-01] [7.08246491e-01 4.49384816e-02 2.17206946e-01] [6.21728185e-01 9.96641343e-01 5.50540279e-01] [3.35865731e-03 6.25086842e-01 5.50540279e-01] [3.74913158e-01 3.78271815e-01 5.50540279e-01] [2.88394852e-01 3.29974676e-01 8.83873612e-01] [6.70025324e-01 9.58420176e-01 8.83873612e-01] [4.15798243e-02 7.11605148e-01 8.83873612e-01] [7.83785601e-18 0.00000000e+00 9.24234319e-01] [6.66666667e-01 3.33333333e-01 2.57567652e-01] [3.33333333e-01 6.66666667e-01 5.90900986e-01] [0.00000000e+00 1.46765708e-17 7.57656811e-02] [6.66666667e-01 3.33333333e-01 4.09099014e-01] [3.33333333e-01 6.66666667e-01 7.42432348e-01] [2.17134171e-01 2.55375937e-01 6.40871521e-01] [7.44624063e-01 9.61758234e-01 6.40871521e-01] [3.82417659e-02 7.82865829e-01 6.40871521e-01] [8.83800837e-01 5.88709270e-01 9.74204854e-01] [4.11290730e-01 2.95091567e-01 9.74204854e-01] [7.04908433e-01 1.16199163e-01 9.74204854e-01] [5.50467504e-01 9.22042603e-01 3.07538187e-01] [7.79573968e-02 6.28424901e-01 3.07538187e-01] [3.71575099e-01 4.49532496e-01 3.07538187e-01] [7.82865829e-01 7.44624063e-01 3.59128479e-01] [2.55375937e-01 3.82417659e-02 3.59128479e-01] [9.61758234e-01 2.17134171e-01 3.59128479e-01] [4.49532496e-01 7.79573968e-02 6.92461813e-01] [9.22042603e-01 3.71575099e-01 6.92461813e-01] [6.28424901e-01 5.50467504e-01 6.92461813e-01] [1.16199163e-01 4.11290730e-01 2.57951461e-02] [5.88709270e-01 7.04908433e-01 2.57951461e-02] [2.95091567e-01 8.83800837e-01 2.57951461e-02]] cellpar = Cell([[4.493694879837173, 2.223308648956844, -4.2286058975819716e-15], [-4.172289210369058, 2.77999959831701, -1.093268622748836e-15], [7.589088101430538e-16, -2.2961710446421585e-14, 17.07894328917869]]) forces = [[ 1.17716724e-25 -3.55838111e-24 2.64671700e-09] [ 1.17701415e-25 -3.55842945e-24 2.64671700e-09] [ 1.17705021e-25 -3.55837332e-24 2.64671700e-09] [-1.17678010e-25 3.55841385e-24 -2.64671700e-09] [-1.17705021e-25 3.55837332e-24 -2.64671700e-09] [-1.17798642e-25 3.55843570e-24 -2.64671700e-09] [-5.35527998e-10 2.63533842e-09 -7.08768686e-11] [-2.01450602e-09 -1.78145006e-09 -7.08768686e-11] [ 2.55003401e-09 -8.53888357e-10 -7.08768686e-11] [-5.35527998e-10 2.63533842e-09 -7.08768686e-11] [-2.01450602e-09 -1.78145006e-09 -7.08768686e-11] [ 2.55003401e-09 -8.53888357e-10 -7.08768686e-11] [-5.35527998e-10 2.63533842e-09 -7.08768686e-11] [-2.01450602e-09 -1.78145006e-09 -7.08768686e-11] [ 2.55003401e-09 -8.53888357e-10 -7.08768686e-11] [ 5.35527998e-10 -2.63533842e-09 7.08768686e-11] [ 2.01450602e-09 1.78145006e-09 7.08768686e-11] [-2.55003401e-09 8.53888357e-10 7.08768686e-11] [ 5.35527998e-10 -2.63533842e-09 7.08768686e-11] [ 2.01450602e-09 1.78145006e-09 7.08768686e-11] [-2.55003401e-09 8.53888357e-10 7.08768686e-11] [ 5.35527998e-10 -2.63533842e-09 7.08768686e-11] [ 2.01450602e-09 1.78145006e-09 7.08768686e-11] [-2.55003401e-09 8.53888357e-10 7.08768686e-11] [-1.96948970e-09 2.29106738e-09 -1.15742270e-09] [-9.99377704e-10 -2.85116180e-09 -1.15742270e-09] [ 2.96886740e-09 5.60094423e-10 -1.15742270e-09] [-1.96948970e-09 2.29106738e-09 -1.15742270e-09] [-9.99377704e-10 -2.85116180e-09 -1.15742270e-09] [ 2.96886740e-09 5.60094423e-10 -1.15742270e-09] [-1.96948970e-09 2.29106738e-09 -1.15742270e-09] [-9.99377704e-10 -2.85116180e-09 -1.15742270e-09] [ 2.96886740e-09 5.60094423e-10 -1.15742270e-09] [ 1.96948970e-09 -2.29106738e-09 1.15742270e-09] [ 9.99377704e-10 2.85116180e-09 1.15742270e-09] [-2.96886740e-09 -5.60094423e-10 1.15742270e-09] [ 1.96948970e-09 -2.29106738e-09 1.15742270e-09] [ 9.99377704e-10 2.85116180e-09 1.15742270e-09] [-2.96886740e-09 -5.60094423e-10 1.15742270e-09] [ 1.96948970e-09 -2.29106738e-09 1.15742270e-09] [ 9.99377704e-10 2.85116180e-09 1.15742270e-09] [-2.96886740e-09 -5.60094423e-10 1.15742270e-09] [ 1.00869340e-09 1.28027727e-09 4.25723682e-09] [-1.61309934e-09 2.33415472e-10 4.25723682e-09] [ 6.04405941e-10 -1.51369274e-09 4.25723682e-09] [ 1.00869340e-09 1.28027727e-09 4.25723682e-09] [-1.61309934e-09 2.33415472e-10 4.25723682e-09] [ 6.04405941e-10 -1.51369274e-09 4.25723682e-09] [ 1.00869340e-09 1.28027727e-09 4.25723682e-09] [-1.61309934e-09 2.33415472e-10 4.25723682e-09] [ 6.04405941e-10 -1.51369274e-09 4.25723682e-09] [-1.00869340e-09 -1.28027727e-09 -4.25723682e-09] [ 1.61309934e-09 -2.33415472e-10 -4.25723682e-09] [-6.04405941e-10 1.51369274e-09 -4.25723682e-09] [-1.00869340e-09 -1.28027727e-09 -4.25723682e-09] [ 1.61309934e-09 -2.33415472e-10 -4.25723682e-09] [-6.04405941e-10 1.51369274e-09 -4.25723682e-09] [-1.00869340e-09 -1.28027727e-09 -4.25723682e-09] [ 1.61309934e-09 -2.33415472e-10 -4.25723682e-09] [-6.04405941e-10 1.51369274e-09 -4.25723682e-09] [-3.68213434e-26 1.10721224e-24 -8.23786799e-10] [-3.68213434e-26 1.10721224e-24 -8.23786799e-10] [-3.62019233e-26 1.10773610e-24 -8.23786799e-10] [ 3.68213434e-26 -1.10721224e-24 8.23786799e-10] [ 3.69149642e-26 -1.10727462e-24 8.23786799e-10] [ 3.70085850e-26 -1.10733700e-24 8.23786799e-10] [-8.29916304e-09 6.19485271e-09 3.08726846e-09] [-1.21531830e-09 -1.02847124e-08 3.08726846e-09] [ 9.51448134e-09 4.08985966e-09 3.08726846e-09] [-8.29916304e-09 6.19485271e-09 3.08726846e-09] [-1.21531830e-09 -1.02847124e-08 3.08726846e-09] [ 9.51448134e-09 4.08985966e-09 3.08726846e-09] [-8.29916304e-09 6.19485271e-09 3.08726846e-09] [-1.21531830e-09 -1.02847124e-08 3.08726846e-09] [ 9.51448134e-09 4.08985966e-09 3.08726846e-09] [ 8.29916304e-09 -6.19485271e-09 -3.08726846e-09] [ 1.21531830e-09 1.02847124e-08 -3.08726846e-09] [-9.51448134e-09 -4.08985966e-09 -3.08726846e-09] [ 8.29916304e-09 -6.19485271e-09 -3.08726846e-09] [ 1.21531830e-09 1.02847124e-08 -3.08726846e-09] [-9.51448134e-09 -4.08985966e-09 -3.08726846e-09] [ 8.29916304e-09 -6.19485271e-09 -3.08726846e-09] [ 1.21531830e-09 1.02847124e-08 -3.08726846e-09] [-9.51448134e-09 -4.08985966e-09 -3.08726846e-09]] stress = [-1.33216080e-10 -1.33216080e-10 -7.20989508e-12 -1.01940036e-25 6.45054084e-27 -1.02831539e-23] energy per atom = -31.81408877315411 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0