element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A12BC19_hP64_194_ab2fk_c_efh2k Parameter names: ['a', 'c/a', 'z4', 'z5', 'z6', 'z7', 'x8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6143', '3.9269722', '0.14995523', '0.52806807', '0.69101542', '0.4452859', '0.81846419', '0.1684191', '0.10954393', '0.1551535', '0.94771108', '0.50349011', '0.85050882'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.25 ] [0.33333333 0.66666667 0.52806807] [0.33333333 0.66666667 0.69101542] [0.1684191 0.3368382 0.10954393] [0.33333333 0.66666667 0.25 ] [0. 0. 0.14995523] [0.33333333 0.66666667 0.4452859 ] [0.81846419 0.63692838 0.25 ] [0.1551535 0.310307 0.94771108] [0.50349011 0.00698022 0.85050882]] spacegroup = 194 cell = [[5.6143, 0, 0], [-2.80715, 4.862126424467, 0], [0, 0, 22.0472]] ========================================= Step Time Energy fmax BFGS: 0 12:40:08 -738.622063 21.6038 BFGS: 1 12:40:08 -757.401854 11.4615 BFGS: 2 12:40:08 -765.939574 10.6999 BFGS: 3 12:40:08 -770.310267 10.5923 BFGS: 4 12:40:08 -773.370931 10.4643 BFGS: 5 12:40:09 -775.865984 10.3644 BFGS: 6 12:40:09 -778.062375 10.2294 BFGS: 7 12:40:09 -780.076699 10.1418 BFGS: 8 12:40:09 -781.960418 10.0253 BFGS: 9 12:40:09 -783.770340 9.9518 BFGS: 10 12:40:09 -785.522930 9.8568 BFGS: 11 12:40:09 -787.249110 9.7913 BFGS: 12 12:40:09 -788.948582 9.7134 BFGS: 13 12:40:09 -790.640770 9.6471 BFGS: 14 12:40:09 -792.326138 9.5777 BFGS: 15 12:40:09 -794.012805 9.5165 BFGS: 16 12:40:09 -795.703245 9.4513 BFGS: 17 12:40:09 -797.397979 9.3898 BFGS: 18 12:40:10 -799.096663 9.3285 BFGS: 19 12:40:10 -800.799009 9.2674 BFGS: 20 12:40:10 -802.503990 9.2059 BFGS: 21 12:40:10 -804.210981 9.1426 BFGS: 22 12:40:10 -805.920677 9.0798 BFGS: 23 12:40:10 -807.629095 9.0191 BFGS: 24 12:40:10 -809.334733 8.9510 BFGS: 25 12:40:10 -811.039912 8.8904 BFGS: 26 12:40:10 -812.741193 8.8285 BFGS: 27 12:40:10 -814.438022 8.7678 BFGS: 28 12:40:10 -816.129860 8.7122 BFGS: 29 12:40:10 -817.816266 8.6555 BFGS: 30 12:40:10 -819.498932 8.5986 BFGS: 31 12:40:10 -821.177216 8.5467 BFGS: 32 12:40:10 -822.852405 8.4928 BFGS: 33 12:40:11 -824.524440 8.4507 BFGS: 34 12:40:11 -826.191919 8.4109 BFGS: 35 12:40:11 -827.859821 8.3473 BFGS: 36 12:40:11 -829.520651 8.3529 BFGS: 37 12:40:11 -831.182672 8.3449 BFGS: 38 12:40:11 -832.851419 8.3416 BFGS: 39 12:40:11 -834.538569 8.3087 BFGS: 40 12:40:11 -836.228075 8.2919 BFGS: 41 12:40:11 -837.851940 8.2040 BFGS: 42 12:40:11 -839.727461 8.2953 BFGS: 43 12:40:12 -841.601099 8.3883 BFGS: 44 12:40:12 -843.518362 8.4962 BFGS: 45 12:40:12 -845.527721 8.6054 BFGS: 46 12:40:12 -847.695676 8.7342 BFGS: 47 12:40:12 -850.071729 8.8752 BFGS: 48 12:40:12 -852.701443 9.0271 BFGS: 49 12:40:12 -855.629335 9.1880 BFGS: 50 12:40:12 -858.909354 9.3584 BFGS: 51 12:40:12 -862.608437 9.5411 BFGS: 52 12:40:12 -866.810070 9.7295 BFGS: 53 12:40:12 -871.635072 9.9185 BFGS: 54 12:40:12 -877.222256 10.2603 BFGS: 55 12:40:12 -883.769868 11.7808 BFGS: 56 12:40:13 -891.433413 13.1855 BFGS: 57 12:40:13 -899.990541 14.0982 BFGS: 58 12:40:13 -909.712070 14.0279 BFGS: 59 12:40:13 -921.295335 13.8842 BFGS: 60 12:40:13 -931.916927 14.1460 BFGS: 61 12:40:13 -935.740424 12.5081 BFGS: 62 12:40:13 -938.052695 11.4879 BFGS: 63 12:40:13 -939.945294 10.8280 BFGS: 64 12:40:13 -941.658535 10.3553 BFGS: 65 12:40:13 -943.272823 10.0013 BFGS: 66 12:40:13 -944.827161 9.7239 BFGS: 67 12:40:13 -946.335974 9.6465 BFGS: 68 12:40:14 -947.814685 9.6015 BFGS: 69 12:40:14 -949.262928 9.5494 BFGS: 70 12:40:14 -950.697715 9.4940 BFGS: 71 12:40:14 -952.118061 9.4372 BFGS: 72 12:40:14 -953.526769 9.3826 BFGS: 73 12:40:14 -954.921776 9.3214 BFGS: 74 12:40:14 -956.309113 9.2561 BFGS: 75 12:40:14 -957.683097 9.1907 BFGS: 76 12:40:14 -959.041044 9.1207 BFGS: 77 12:40:14 -960.385148 9.0504 BFGS: 78 12:40:14 -961.714181 8.9765 BFGS: 79 12:40:14 -963.029021 8.9012 BFGS: 80 12:40:14 -964.331069 8.8216 BFGS: 81 12:40:14 -965.619769 8.7403 BFGS: 82 12:40:14 -966.895442 8.7170 BFGS: 83 12:40:15 -968.153918 8.7066 BFGS: 84 12:40:15 -969.401416 8.6914 BFGS: 85 12:40:15 -970.634189 8.6830 BFGS: 86 12:40:15 -971.853638 8.6672 BFGS: 87 12:40:15 -973.058523 8.6546 BFGS: 88 12:40:15 -974.250978 8.6350 BFGS: 89 12:40:15 -975.429667 8.6323 BFGS: 90 12:40:15 -976.592781 8.5999 BFGS: 91 12:40:15 -977.742485 8.5794 BFGS: 92 12:40:15 -978.877078 8.5469 BFGS: 93 12:40:15 -979.995689 8.5178 BFGS: 94 12:40:15 -981.099330 8.4803 BFGS: 95 12:40:16 -982.187239 8.4385 BFGS: 96 12:40:16 -983.257156 8.4020 BFGS: 97 12:40:16 -984.311931 8.3563 BFGS: 98 12:40:16 -985.344845 8.3126 BFGS: 99 12:40:16 -986.358918 8.2602 BFGS: 100 12:40:16 -987.350248 8.2074 BFGS: 101 12:40:16 -988.322118 8.1482 BFGS: 102 12:40:16 -989.269650 8.0906 BFGS: 103 12:40:16 -990.200468 8.0262 BFGS: 104 12:40:16 -991.103262 7.9600 BFGS: 105 12:40:16 -991.993281 7.8887 BFGS: 106 12:40:16 -992.852096 7.8189 BFGS: 107 12:40:17 -993.699103 7.7371 BFGS: 108 12:40:17 -994.512312 7.6643 BFGS: 109 12:40:17 -995.320822 7.5810 BFGS: 110 12:40:17 -996.089292 7.5005 BFGS: 111 12:40:17 -996.854340 7.4137 BFGS: 112 12:40:17 -997.579224 7.3265 BFGS: 113 12:40:17 -998.294955 7.2380 BFGS: 114 12:40:17 -998.977786 7.1416 BFGS: 115 12:40:17 -999.646238 7.0470 BFGS: 116 12:40:17 -1000.285204 6.9458 BFGS: 117 12:40:17 -1000.908164 6.8476 BFGS: 118 12:40:17 -1001.502976 6.7401 BFGS: 119 12:40:17 -1002.082986 6.6371 BFGS: 120 12:40:17 -1002.632931 6.5203 BFGS: 121 12:40:17 -1003.172907 6.4111 BFGS: 122 12:40:18 -1003.677233 6.2780 BFGS: 123 12:40:18 -1004.182138 6.1756 BFGS: 124 12:40:18 -1004.643639 6.0281 BFGS: 125 12:40:18 -1005.106428 5.9113 BFGS: 126 12:40:18 -1005.537816 5.7609 BFGS: 127 12:40:18 -1005.962721 5.6247 BFGS: 128 12:40:18 -1006.370581 5.4596 BFGS: 129 12:40:18 -1006.773998 5.2986 BFGS: 130 12:40:18 -1007.173703 5.1071 BFGS: 131 12:40:18 -1007.584006 4.9211 BFGS: 132 12:40:18 -1008.012011 4.6866 BFGS: 133 12:40:18 -1008.654212 4.5481 BFGS: 134 12:40:18 -1009.826609 3.9477 BFGS: 135 12:40:19 -1011.354735 5.4163 BFGS: 136 12:40:19 -1013.368903 7.9374 BFGS: 137 12:40:19 -1015.891170 10.3763 BFGS: 138 12:40:19 -1018.906747 12.7479 BFGS: 139 12:40:19 -1022.437049 14.7326 BFGS: 140 12:40:19 -1026.099021 15.6482 BFGS: 141 12:40:19 -1029.606857 15.4877 BFGS: 142 12:40:19 -1032.627443 13.9498 BFGS: 143 12:40:19 -1034.819321 15.4408 BFGS: 144 12:40:19 -1036.334758 17.8048 BFGS: 145 12:40:19 -1037.341636 18.5944 BFGS: 146 12:40:20 -1038.363467 19.2733 BFGS: 147 12:40:20 -1039.440799 19.8431 BFGS: 148 12:40:20 -1040.555506 20.4485 BFGS: 149 12:40:20 -1041.687325 21.0353 BFGS: 150 12:40:20 -1042.824563 21.6380 BFGS: 151 12:40:20 -1043.954181 22.2080 BFGS: 152 12:40:20 -1045.064336 22.7649 BFGS: 153 12:40:20 -1046.146277 23.2735 BFGS: 154 12:40:20 -1047.192681 23.7505 BFGS: 155 12:40:20 -1048.203556 24.1739 BFGS: 156 12:40:20 -1049.179192 24.5594 BFGS: 157 12:40:20 -1050.123179 24.8963 BFGS: 158 12:40:20 -1051.041666 25.1979 BFGS: 159 12:40:21 -1051.937501 25.4628 BFGS: 160 12:40:21 -1052.816955 25.6950 BFGS: 161 12:40:21 -1053.686635 25.8979 BFGS: 162 12:40:21 -1054.545536 26.0752 BFGS: 163 12:40:21 -1055.403045 26.2290 BFGS: 164 12:40:21 -1056.261136 26.3592 BFGS: 165 12:40:21 -1057.120289 26.4642 BFGS: 166 12:40:21 -1057.983384 26.5580 BFGS: 167 12:40:21 -1058.851822 26.6273 BFGS: 168 12:40:21 -1059.725716 26.6808 BFGS: 169 12:40:21 -1060.603857 26.7172 BFGS: 170 12:40:21 -1061.487429 26.7399 BFGS: 171 12:40:21 -1062.377372 26.7455 BFGS: 172 12:40:22 -1063.272245 26.7360 BFGS: 173 12:40:22 -1064.173150 26.7134 BFGS: 174 12:40:22 -1065.077786 26.6756 BFGS: 175 12:40:22 -1065.987942 26.6252 BFGS: 176 12:40:22 -1066.901895 26.5597 BFGS: 177 12:40:22 -1067.817060 26.4860 BFGS: 178 12:40:22 -1068.734243 26.3904 BFGS: 179 12:40:22 -1069.656634 26.2946 BFGS: 180 12:40:22 -1070.582576 26.1767 BFGS: 181 12:40:22 -1071.512874 26.0547 BFGS: 182 12:40:22 -1072.443651 25.9028 BFGS: 183 12:40:22 -1073.378339 25.7705 BFGS: 184 12:40:22 -1074.315875 25.5959 BFGS: 185 12:40:22 -1075.256433 25.4349 BFGS: 186 12:40:22 -1076.199242 25.2380 BFGS: 187 12:40:22 -1077.144451 25.0497 BFGS: 188 12:40:23 -1078.091469 24.8296 BFGS: 189 12:40:23 -1079.040388 24.6144 BFGS: 190 12:40:23 -1079.990813 24.3699 BFGS: 191 12:40:23 -1080.941697 24.1261 BFGS: 192 12:40:23 -1081.892467 23.8500 BFGS: 193 12:40:23 -1082.843479 23.5841 BFGS: 194 12:40:23 -1083.795166 23.2947 BFGS: 195 12:40:23 -1084.747325 22.9978 BFGS: 196 12:40:23 -1085.700132 22.6773 BFGS: 197 12:40:23 -1086.653614 22.3508 BFGS: 198 12:40:23 -1087.607150 21.9995 BFGS: 199 12:40:23 -1088.560819 21.6417 BFGS: 200 12:40:23 -1089.512226 21.2569 BFGS: 201 12:40:23 -1090.463356 20.8685 BFGS: 202 12:40:23 -1091.410933 20.4548 BFGS: 203 12:40:24 -1092.355828 20.0276 BFGS: 204 12:40:24 -1093.298914 19.5769 BFGS: 205 12:40:24 -1094.239513 19.1121 BFGS: 206 12:40:24 -1095.176819 18.6189 BFGS: 207 12:40:24 -1096.110164 18.1130 BFGS: 208 12:40:24 -1097.038274 17.5727 BFGS: 209 12:40:24 -1097.959017 17.0248 BFGS: 210 12:40:24 -1098.872661 16.4322 BFGS: 211 12:40:24 -1099.778528 15.8475 BFGS: 212 12:40:24 -1100.674910 15.1857 BFGS: 213 12:40:24 -1101.558225 14.5586 BFGS: 214 12:40:24 -1102.426310 13.8236 BFGS: 215 12:40:25 -1103.278163 13.1596 BFGS: 216 12:40:25 -1104.113034 12.3337 BFGS: 217 12:40:25 -1104.928816 11.6422 BFGS: 218 12:40:25 -1105.722122 10.7004 BFGS: 219 12:40:25 -1106.491317 9.9787 BFGS: 220 12:40:25 -1107.230142 8.9083 BFGS: 221 12:40:25 -1107.937479 8.1464 BFGS: 222 12:40:25 -1108.606430 7.0655 BFGS: 223 12:40:25 -1109.236500 7.0959 BFGS: 224 12:40:26 -1109.813227 7.1338 BFGS: 225 12:40:26 -1110.344391 7.3541 BFGS: 226 12:40:26 -1110.824740 7.8470 BFGS: 227 12:40:26 -1111.253711 8.3020 BFGS: 228 12:40:26 -1111.631797 8.7730 BFGS: 229 12:40:26 -1111.964788 9.1733 BFGS: 230 12:40:26 -1112.261316 9.5660 BFGS: 231 12:40:26 -1112.527200 9.8522 BFGS: 232 12:40:26 -1112.759362 10.1429 BFGS: 233 12:40:26 -1112.968380 10.3057 BFGS: 234 12:40:26 -1113.160679 10.5299 BFGS: 235 12:40:26 -1113.344048 10.5531 BFGS: 236 12:40:27 -1113.520701 10.7051 BFGS: 237 12:40:27 -1113.697992 10.5456 BFGS: 238 12:40:27 -1113.874230 10.6307 BFGS: 239 12:40:27 -1114.058178 10.2407 BFGS: 240 12:40:27 -1114.243695 10.2238 BFGS: 241 12:40:27 -1114.442202 10.2641 BFGS: 242 12:40:27 -1114.644339 10.4769 BFGS: 243 12:40:28 -1114.863720 10.2120 BFGS: 244 12:40:28 -1115.088381 9.8267 BFGS: 245 12:40:28 -1115.260851 8.7391 BFGS: 246 12:40:28 -1115.385840 7.8546 BFGS: 247 12:40:28 -1115.519332 6.7148 BFGS: 248 12:40:28 -1115.623563 6.6978 BFGS: 249 12:40:29 -1115.732082 6.9263 BFGS: 250 12:40:29 -1115.852971 7.1623 BFGS: 251 12:40:29 -1116.002785 7.3513 BFGS: 252 12:40:29 -1116.153226 7.4714 BFGS: 253 12:40:29 -1116.278920 7.7951 BFGS: 254 12:40:30 -1116.383506 7.9581 BFGS: 255 12:40:30 -1116.474508 8.0554 BFGS: 256 12:40:30 -1116.554663 8.0788 BFGS: 257 12:40:30 -1116.624259 8.0773 BFGS: 258 12:40:31 -1116.683765 8.0163 BFGS: 259 12:40:32 -1116.733114 7.9205 BFGS: 260 12:40:32 -1116.770438 7.8788 BFGS: 261 12:40:32 -1116.789998 7.8947 BFGS: 262 12:40:32 -1116.810507 7.8977 BFGS: 263 12:40:33 -1116.821661 7.8243 BFGS: 264 12:40:33 -1116.829551 7.8002 BFGS: 265 12:40:34 -1116.833346 7.7791 BFGS: 266 12:40:34 -1116.836286 7.8333 BFGS: 267 12:40:35 -1116.838183 7.8659 BFGS: 268 12:40:35 -1116.839881 7.9503 BFGS: 269 12:40:35 -1116.840911 7.9807 BFGS: 270 12:40:36 -1116.841888 8.0064 BFGS: 271 12:40:36 -1116.842918 8.0093 BFGS: 272 12:40:36 -1116.844086 7.9924 BFGS: 273 12:40:37 -1116.844843 7.9681 BFGS: 274 12:40:37 -1116.845177 7.9506 BFGS: 275 12:40:38 -1116.845325 7.9455 BFGS: 276 12:40:38 -1116.845391 7.9434 BFGS: 277 12:40:39 -1116.845417 7.9449 BFGS: 278 12:40:39 -1116.845433 7.9477 BFGS: 279 12:40:39 -1116.845438 7.9491 BFGS: 280 12:40:40 -1116.845464 7.9551 BFGS: 281 12:40:40 -1116.845505 7.9614 BFGS: 282 12:40:40 -1116.845629 7.9728 BFGS: 283 12:40:41 -1116.845932 7.9901 BFGS: 284 12:40:41 -1116.846742 8.0180 BFGS: 285 12:40:42 -1116.848840 8.0624 BFGS: 286 12:40:42 -1116.854349 8.1369 BFGS: 287 12:40:42 -1116.868775 8.2333 BFGS: 288 12:40:43 -1116.904696 8.3967 BFGS: 289 12:40:43 -1116.980686 8.5706 BFGS: 290 12:40:43 -1117.090370 8.7039 BFGS: 291 12:40:44 -1117.234858 8.7911 BFGS: 292 12:40:44 -1117.411780 8.8446 BFGS: 293 12:40:44 -1117.617874 8.8665 BFGS: 294 12:40:45 -1117.846514 8.8699 BFGS: 295 12:40:45 -1118.100001 8.8371 BFGS: 296 12:40:45 -1118.375219 8.7887 BFGS: 297 12:40:45 -1118.668187 8.7193 BFGS: 298 12:40:46 -1118.977382 8.6323 BFGS: 299 12:40:46 -1119.301071 8.5278 BFGS: 300 12:40:46 -1119.637503 8.4069 BFGS: 301 12:40:46 -1119.984937 8.2701 BFGS: 302 12:40:47 -1120.341620 8.1180 BFGS: 303 12:40:47 -1120.705796 7.9525 BFGS: 304 12:40:47 -1121.073555 7.7719 BFGS: 305 12:40:47 -1121.446531 7.5779 BFGS: 306 12:40:47 -1121.821874 7.3697 BFGS: 307 12:40:48 -1122.197474 7.1486 BFGS: 308 12:40:48 -1122.571418 6.9147 BFGS: 309 12:40:48 -1122.941840 6.6686 BFGS: 310 12:40:48 -1123.307668 6.4140 BFGS: 311 12:40:49 -1123.656740 6.1638 BFGS: 312 12:40:49 -1124.005528 5.8822 BFGS: 313 12:40:49 -1124.343655 5.6038 BFGS: 314 12:40:49 -1124.662184 5.3121 BFGS: 315 12:40:50 -1124.975279 5.0062 BFGS: 316 12:40:50 -1125.274479 4.6878 BFGS: 317 12:40:50 -1125.557470 4.3607 BFGS: 318 12:40:50 -1125.822813 4.0247 BFGS: 319 12:40:51 -1126.069085 3.6808 BFGS: 320 12:40:51 -1126.295359 3.3289 BFGS: 321 12:40:51 -1126.500509 2.9686 BFGS: 322 12:40:52 -1126.682584 2.6080 BFGS: 323 12:40:52 -1126.842029 2.2397 BFGS: 324 12:40:52 -1126.978326 1.8602 BFGS: 325 12:40:52 -1127.089772 1.4762 BFGS: 326 12:40:52 -1127.175922 1.0870 BFGS: 327 12:40:53 -1127.235595 0.7020 BFGS: 328 12:40:53 -1127.269864 0.3041 BFGS: 329 12:40:53 -1127.278195 0.0176 BFGS: 330 12:40:53 -1127.278210 0.0142 BFGS: 331 12:40:54 -1127.278224 0.0101 BFGS: 332 12:40:54 -1127.278232 0.0095 BFGS: 333 12:40:54 -1127.278237 0.0038 BFGS: 334 12:40:54 -1127.278237 0.0007 BFGS: 335 12:40:55 -1127.278237 0.0001 BFGS: 336 12:40:55 -1127.278237 0.0000 BFGS: 337 12:40:55 -1127.278237 0.0000 BFGS: 338 12:40:55 -1127.278237 0.0000 BFGS: 339 12:40:56 -1127.278237 0.0000 BFGS: 340 12:40:56 -1127.278237 0.0000 BFGS: 341 12:40:56 -1127.278237 0.0000 Minimization converged after 341 steps. Maximum force component: 6.980691925033292e-09 eV/Angstrom Maximum stress component: 3.4075998034650796e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 1.63849612e-41 5.00000000e-01] [1.52465322e-31 0.00000000e+00 2.50000000e-01] [0.00000000e+00 1.12764928e-31 7.50000000e-01] [3.33333333e-01 6.66666667e-01 4.83211754e-01] [6.66666667e-01 3.33333333e-01 9.83211754e-01] [6.66666667e-01 3.33333333e-01 5.16788246e-01] [3.33333333e-01 6.66666667e-01 1.67882458e-02] [3.33333333e-01 6.66666667e-01 6.12562033e-01] [6.66666667e-01 3.33333333e-01 1.12562033e-01] [6.66666667e-01 3.33333333e-01 3.87437967e-01] [3.33333333e-01 6.66666667e-01 8.87437967e-01] [1.64294363e-01 3.28588725e-01 1.01793018e-01] [6.71411275e-01 8.35705637e-01 1.01793018e-01] [1.64294363e-01 8.35705637e-01 1.01793018e-01] [8.35705637e-01 6.71411275e-01 6.01793018e-01] [3.28588725e-01 1.64294363e-01 6.01793018e-01] [8.35705637e-01 1.64294363e-01 6.01793018e-01] [3.28588725e-01 1.64294363e-01 8.98206982e-01] [8.35705637e-01 6.71411275e-01 8.98206982e-01] [8.35705637e-01 1.64294363e-01 8.98206982e-01] [6.71411275e-01 8.35705637e-01 3.98206982e-01] [1.64294363e-01 3.28588725e-01 3.98206982e-01] [1.64294363e-01 8.35705637e-01 3.98206982e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 1.63581687e-01] [0.00000000e+00 1.63840164e-35 6.63581687e-01] [2.96040213e-35 1.05355157e-34 8.36418313e-01] [1.34793804e-34 7.43325751e-35 3.36418313e-01] [3.33333333e-01 6.66666667e-01 3.44507335e-01] [6.66666667e-01 3.33333333e-01 8.44507335e-01] [6.66666667e-01 3.33333333e-01 6.55492665e-01] [3.33333333e-01 6.66666667e-01 1.55492665e-01] [7.62939365e-01 5.25878729e-01 2.50000000e-01] [4.74121271e-01 2.37060635e-01 2.50000000e-01] [7.62939365e-01 2.37060635e-01 2.50000000e-01] [2.37060635e-01 4.74121271e-01 7.50000000e-01] [5.25878729e-01 7.62939365e-01 7.50000000e-01] [2.37060635e-01 7.62939365e-01 7.50000000e-01] [1.91367239e-01 3.82734478e-01 9.52571692e-01] [6.17265522e-01 8.08632761e-01 9.52571692e-01] [1.91367239e-01 8.08632761e-01 9.52571692e-01] [8.08632761e-01 6.17265522e-01 4.52571692e-01] [3.82734478e-01 1.91367239e-01 4.52571692e-01] [8.08632761e-01 1.91367239e-01 4.52571692e-01] [3.82734478e-01 1.91367239e-01 4.74283076e-02] [8.08632761e-01 6.17265522e-01 4.74283076e-02] [8.08632761e-01 1.91367239e-01 4.74283076e-02] [6.17265522e-01 8.08632761e-01 5.47428308e-01] [1.91367239e-01 3.82734478e-01 5.47428308e-01] [1.91367239e-01 8.08632761e-01 5.47428308e-01] [5.04896554e-01 9.79310756e-03 8.33630366e-01] [9.90206892e-01 4.95103446e-01 8.33630366e-01] [5.04896554e-01 4.95103446e-01 8.33630366e-01] [4.95103446e-01 9.90206892e-01 3.33630366e-01] [9.79310756e-03 5.04896554e-01 3.33630366e-01] [4.95103446e-01 5.04896554e-01 3.33630366e-01] [9.79310756e-03 5.04896554e-01 1.66369634e-01] [4.95103446e-01 9.90206892e-01 1.66369634e-01] [4.95103446e-01 5.04896554e-01 1.66369634e-01] [9.90206892e-01 4.95103446e-01 6.66369634e-01] [5.04896554e-01 9.79310756e-03 6.66369634e-01] [5.04896554e-01 4.95103446e-01 6.66369634e-01]] cellpar = Cell([[4.555171229267068, 2.255831646297099e-17, -4.4699691416146695e-26], [-2.277585614633534, 3.9448940031332036, -8.93993828356512e-26], [5.989734867194979e-37, 2.2934127189431695e-35, 21.895929572951303]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.18679300e-30 4.14929687e-30 5.75761427e-30] [ 7.18679300e-30 -4.14929687e-30 4.70157854e-56] [ 1.43735860e-29 -2.48957812e-29 -6.98069193e-09] [ 1.91647813e-29 1.65971875e-29 -6.98069193e-09] [-9.58239066e-30 -1.65971875e-29 6.98069193e-09] [ 2.87471720e-29 7.45404510e-45 6.98069193e-09] [-1.19779883e-29 -1.24478906e-29 2.85121340e-10] [-5.98899417e-31 1.03732422e-30 2.85121340e-10] [ 1.17534010e-29 1.28368872e-29 -2.85121340e-10] [ 3.83295627e-29 -1.08823074e-46 -2.85121340e-10] [-1.21326176e-26 2.32135506e-10 -3.79472872e-09] [-2.01035245e-10 -1.16067753e-10 -3.79472872e-09] [ 2.01035245e-10 -1.16067753e-10 -3.79472872e-09] [-4.67415906e-26 -2.32135506e-10 -3.79472872e-09] [ 2.01035245e-10 1.16067753e-10 -3.79472872e-09] [-2.01035245e-10 1.16067753e-10 -3.79472872e-09] [ 2.01035245e-10 1.16067753e-10 3.79472872e-09] [-1.73044865e-26 -2.32135506e-10 3.79472872e-09] [-2.01035245e-10 1.16067753e-10 3.79472872e-09] [-2.01035245e-10 -1.16067753e-10 3.79472872e-09] [ 4.67415906e-26 2.32135506e-10 3.79472872e-09] [ 2.01035245e-10 -1.16067753e-10 3.79472872e-09] [-1.12293641e-30 1.02435767e-29 -2.79156226e-55] [ 1.31757872e-29 -1.45225391e-29 2.82094712e-55] [-2.39559767e-30 4.14929687e-30 -8.25270222e-10] [ 4.79119533e-30 -8.40673324e-46 -8.25270222e-10] [ 2.39559767e-30 -4.14929687e-30 8.25270222e-10] [-4.79119533e-30 8.40673324e-46 8.25270222e-10] [-9.58239066e-30 -3.31943750e-29 -2.46085880e-09] [-1.91647813e-29 -3.31943750e-29 -2.46085880e-09] [ 1.91647813e-29 3.31943750e-29 2.46085880e-09] [ 1.91647813e-29 3.31943750e-29 2.46085880e-09] [-2.03678970e-25 3.55498302e-09 8.99526526e-31] [-3.07870560e-09 -1.77749151e-09 1.43948413e-30] [ 3.07870560e-09 -1.77749151e-09 -7.19681644e-31] [-2.09911337e-25 -3.55498302e-09 1.43950427e-30] [ 3.07870560e-09 1.77749151e-09 -2.87888770e-30] [-3.07870560e-09 1.77749151e-09 -2.01408002e-35] [ 3.54662255e-25 -4.11480205e-09 1.78945510e-09] [ 3.56352311e-09 2.05740103e-09 1.78945510e-09] [-3.56352311e-09 2.05740103e-09 1.78945510e-09] [-7.68252562e-25 4.11480205e-09 1.78945510e-09] [-3.56352311e-09 -2.05740103e-09 1.78945510e-09] [ 3.56352311e-09 -2.05740103e-09 1.78945510e-09] [-3.56352311e-09 -2.05740103e-09 -1.78945510e-09] [-3.54662255e-25 4.11480205e-09 -1.78945510e-09] [ 3.56352311e-09 -2.05740103e-09 -1.78945510e-09] [ 3.56352311e-09 2.05740103e-09 -1.78945510e-09] [ 1.23924623e-24 -4.11480205e-09 -1.78945510e-09] [-3.56352311e-09 2.05740103e-09 -1.78945510e-09] [ 2.89538790e-26 1.74397487e-09 -1.57535249e-09] [-1.51032654e-09 -8.71987436e-10 -1.57535249e-09] [ 1.51032654e-09 -8.71987436e-10 -1.57535249e-09] [-2.35749032e-25 -1.74397487e-09 -1.57535249e-09] [ 1.51032654e-09 8.71987436e-10 -1.57535249e-09] [-1.51032654e-09 8.71987436e-10 -1.57535249e-09] [ 1.51032654e-09 8.71987436e-10 1.57535249e-09] [ 1.77841274e-25 -1.74397487e-09 1.57535249e-09] [-1.51032654e-09 8.71987436e-10 1.57535249e-09] [-1.51032654e-09 -8.71987436e-10 1.57535249e-09] [ 2.89538790e-26 1.74397487e-09 1.57535249e-09] [ 1.51032654e-09 -8.71987436e-10 1.57535249e-09]] stress = [ 2.55649038e-10 2.55649038e-10 3.40759980e-10 -1.49168297e-31 -5.27279735e-33 5.54736100e-26] energy per atom = -17.61372246003785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0