element(s): ['Cs'] AFLOW prototype label: A_oC84_20_a10c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.5749', '0.70379917', '2.5858924', '0.64050137', '0.88315945', '0.2640993', '0.99714469', '0.62568402', '0.40130147', '0.95789746', '0.86195941', '0.50108168', '0.89513689', '0.37025586', '0.47174879', '0.90204897', '0.1221326', '0.68101137', '0.87459823', '0.10893955', '0.25383228', '0.89899753', '0.88955899', '0.74613331', '0.79649594', '0.12630936', '0.44706418', '0.78710069', '0.87541628', '0.20957831', '0.80556114', '0.63934341', '0.49960848', '0.80072349'] model name: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cs__MO_187111446479_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs'] representative atom coordinates = [[0.64050137 0. 0. ] [0.38315945 0.7640993 0.99714469] [0.12568402 0.90130147 0.95789746] [0.36195941 0.00108168 0.89513689] [0.87025586 0.97174879 0.90204897] [0.6221326 0.18101137 0.87459823] [0.60893955 0.75383228 0.89899753] [0.38955899 0.24613331 0.79649594] [0.62630936 0.94706418 0.78710069] [0.37541628 0.70957831 0.80556114] [0.13934341 0.99960848 0.80072349]] spacegroup = 20 cell = [[17.5749, 0, 0], [0, 12.3692, 0], [0, 0, 45.4468]] ========================================= Step Time Energy fmax BFGS: 0 16:50:50 -66.112296 0.049848 BFGS: 1 16:50:50 -66.112506 0.049845 BFGS: 2 16:50:51 -66.124303 0.049609 BFGS: 3 16:50:51 -66.130495 0.049336 BFGS: 4 16:50:52 -66.131805 0.049091 BFGS: 5 16:50:52 -66.132065 0.049021 BFGS: 6 16:50:52 -66.135252 0.048152 BFGS: 7 16:50:53 -66.138827 0.047105 BFGS: 8 16:50:53 -66.142930 0.045905 BFGS: 9 16:50:53 -66.147446 0.044604 BFGS: 10 16:50:53 -66.152164 0.043190 BFGS: 11 16:50:53 -66.156804 0.041665 BFGS: 12 16:50:54 -66.161031 0.040037 BFGS: 13 16:50:54 -66.164451 0.038303 BFGS: 14 16:50:54 -66.166608 0.036441 BFGS: 15 16:50:56 -66.167108 0.035513 BFGS: 16 16:50:56 -66.167306 0.035386 BFGS: 17 16:50:56 -66.168105 0.035223 BFGS: 18 16:50:57 -66.169140 0.035122 BFGS: 19 16:50:58 -66.171679 0.034602 BFGS: 20 16:50:58 -66.176325 0.032809 BFGS: 21 16:50:59 -66.179449 0.031324 BFGS: 22 16:50:59 -66.182199 0.029923 BFGS: 23 16:50:59 -66.184662 0.028552 BFGS: 24 16:51:00 -66.186836 0.027170 BFGS: 25 16:51:00 -66.188711 0.025800 BFGS: 26 16:51:01 -66.190277 0.024425 BFGS: 27 16:51:01 -66.191538 0.023056 BFGS: 28 16:51:02 -66.192502 0.021665 BFGS: 29 16:51:03 -66.193192 0.020268 BFGS: 30 16:51:03 -66.193649 0.018863 BFGS: 31 16:51:03 -66.193976 0.017447 BFGS: 32 16:51:04 -66.194322 0.016620 BFGS: 33 16:51:04 -66.195154 0.016239 BFGS: 34 16:51:05 -66.196379 0.015110 BFGS: 35 16:51:05 -66.198120 0.012794 BFGS: 36 16:51:06 -66.200435 0.009703 BFGS: 37 16:51:06 -66.201222 0.009950 BFGS: 38 16:51:07 -66.201486 0.011058 BFGS: 39 16:51:08 -66.201559 0.011802 BFGS: 40 16:51:09 -66.201609 0.012158 BFGS: 41 16:51:09 -66.201754 0.012716 BFGS: 42 16:51:10 -66.202061 0.013195 BFGS: 43 16:51:10 -66.202692 0.013127 BFGS: 44 16:51:11 -66.203549 0.011694 BFGS: 45 16:51:11 -66.204057 0.009964 BFGS: 46 16:51:11 -66.204340 0.008297 BFGS: 47 16:51:12 -66.204426 0.007578 BFGS: 48 16:51:12 -66.204455 0.007590 BFGS: 49 16:51:12 -66.204590 0.007355 BFGS: 50 16:51:13 -66.204815 0.007261 BFGS: 51 16:51:14 -66.205280 0.007533 BFGS: 52 16:51:14 -66.205807 0.007139 BFGS: 53 16:51:14 -66.206123 0.006210 BFGS: 54 16:51:15 -66.206197 0.005628 BFGS: 55 16:51:15 -66.206213 0.005476 BFGS: 56 16:51:16 -66.206235 0.005349 BFGS: 57 16:51:16 -66.206291 0.005139 BFGS: 58 16:51:17 -66.206416 0.004907 BFGS: 59 16:51:17 -66.206656 0.004782 BFGS: 60 16:51:17 -66.206959 0.004230 BFGS: 61 16:51:17 -66.207150 0.004375 BFGS: 62 16:51:17 -66.207197 0.004615 BFGS: 63 16:51:17 -66.207205 0.004709 BFGS: 64 16:51:18 -66.207211 0.004761 BFGS: 65 16:51:18 -66.207231 0.004840 BFGS: 66 16:51:18 -66.207273 0.004905 BFGS: 67 16:51:18 -66.207361 0.004883 BFGS: 68 16:51:18 -66.207486 0.004638 BFGS: 69 16:51:18 -66.207586 0.004213 BFGS: 70 16:51:18 -66.207620 0.003934 BFGS: 71 16:51:19 -66.207628 0.003861 BFGS: 72 16:51:19 -66.207635 0.003827 BFGS: 73 16:51:19 -66.207654 0.003757 BFGS: 74 16:51:20 -66.207696 0.003628 BFGS: 75 16:51:20 -66.207778 0.003388 BFGS: 76 16:51:21 -66.207890 0.003083 BFGS: 77 16:51:21 -66.207968 0.002899 BFGS: 78 16:51:21 -66.207991 0.002907 BFGS: 79 16:51:21 -66.207995 0.002946 BFGS: 80 16:51:21 -66.207998 0.002975 BFGS: 81 16:51:22 -66.208009 0.003012 BFGS: 82 16:51:22 -66.208032 0.003025 BFGS: 83 16:51:23 -66.208082 0.002945 BFGS: 84 16:51:23 -66.208162 0.002661 BFGS: 85 16:51:24 -66.208239 0.002597 BFGS: 86 16:51:24 -66.208272 0.002569 BFGS: 87 16:51:24 -66.208279 0.002558 BFGS: 88 16:51:24 -66.208282 0.002553 BFGS: 89 16:51:24 -66.208291 0.002542 BFGS: 90 16:51:24 -66.208309 0.002516 BFGS: 91 16:51:24 -66.208349 0.002457 BFGS: 92 16:51:25 -66.208410 0.002360 BFGS: 93 16:51:25 -66.208463 0.002277 BFGS: 94 16:51:25 -66.208484 0.002249 BFGS: 95 16:51:25 -66.208488 0.002257 BFGS: 96 16:51:25 -66.208490 0.002262 BFGS: 97 16:51:25 -66.208497 0.002264 BFGS: 98 16:51:25 -66.208511 0.002250 BFGS: 99 16:51:25 -66.208541 0.002188 BFGS: 100 16:51:25 -66.208584 0.002051 BFGS: 101 16:51:26 -66.208617 0.001897 BFGS: 102 16:51:26 -66.208628 0.001831 BFGS: 103 16:51:26 -66.208630 0.001827 BFGS: 104 16:51:26 -66.208632 0.001829 BFGS: 105 16:51:27 -66.208636 0.001828 BFGS: 106 16:51:27 -66.208645 0.001817 BFGS: 107 16:51:27 -66.208662 0.001764 BFGS: 108 16:51:27 -66.208683 0.001663 BFGS: 109 16:51:27 -66.208697 0.001581 BFGS: 110 16:51:27 -66.208701 0.001550 BFGS: 111 16:51:27 -66.208702 0.001548 BFGS: 112 16:51:28 -66.208703 0.001548 BFGS: 113 16:51:28 -66.208708 0.001539 BFGS: 114 16:51:28 -66.208717 0.001509 BFGS: 115 16:51:29 -66.208735 0.001434 BFGS: 116 16:51:29 -66.208756 0.001320 BFGS: 117 16:51:30 -66.208768 0.001237 BFGS: 118 16:51:30 -66.208770 0.001220 BFGS: 119 16:51:30 -66.208771 0.001228 BFGS: 120 16:51:30 -66.208771 0.001234 BFGS: 121 16:51:30 -66.208773 0.001243 BFGS: 122 16:51:30 -66.208776 0.001246 BFGS: 123 16:51:31 -66.208783 0.001227 BFGS: 124 16:51:31 -66.208791 0.001172 BFGS: 125 16:51:31 -66.208797 0.001094 BFGS: 126 16:51:31 -66.208799 0.001059 BFGS: 127 16:51:31 -66.208799 0.001053 BFGS: 128 16:51:31 -66.208800 0.001051 BFGS: 129 16:51:31 -66.208800 0.001047 BFGS: 130 16:51:31 -66.208802 0.001039 BFGS: 131 16:51:31 -66.208807 0.001018 BFGS: 132 16:51:32 -66.208814 0.000983 BFGS: 133 16:51:32 -66.208821 0.000943 BFGS: 134 16:51:32 -66.208825 0.000930 BFGS: 135 16:51:32 -66.208825 0.000932 BFGS: 136 16:51:32 -66.208826 0.000935 BFGS: 137 16:51:32 -66.208827 0.000939 BFGS: 138 16:51:32 -66.208828 0.000942 BFGS: 139 16:51:32 -66.208832 0.000938 BFGS: 140 16:51:33 -66.208840 0.000917 BFGS: 141 16:51:33 -66.208848 0.000877 BFGS: 142 16:51:33 -66.208852 0.000905 BFGS: 143 16:51:33 -66.208853 0.000919 BFGS: 144 16:51:33 -66.208854 0.000922 BFGS: 145 16:51:33 -66.208854 0.000925 BFGS: 146 16:51:34 -66.208856 0.000928 BFGS: 147 16:51:34 -66.208860 0.000928 BFGS: 148 16:51:34 -66.208868 0.000918 BFGS: 149 16:51:34 -66.208884 0.000884 BFGS: 150 16:51:34 -66.208902 0.000912 BFGS: 151 16:51:34 -66.208912 0.000977 BFGS: 152 16:51:34 -66.208915 0.000936 BFGS: 153 16:51:34 -66.208915 0.000930 BFGS: 154 16:51:34 -66.208917 0.000914 BFGS: 155 16:51:35 -66.208920 0.000884 BFGS: 156 16:51:35 -66.208929 0.000836 BFGS: 157 16:51:35 -66.208950 0.000904 BFGS: 158 16:51:35 -66.208990 0.001344 BFGS: 159 16:51:35 -66.209038 0.001764 BFGS: 160 16:51:35 -66.209077 0.001856 BFGS: 161 16:51:35 -66.209093 0.001698 BFGS: 162 16:51:36 -66.209096 0.001659 BFGS: 163 16:51:36 -66.209100 0.001570 BFGS: 164 16:51:36 -66.209107 0.001521 BFGS: 165 16:51:36 -66.209125 0.001509 BFGS: 166 16:51:36 -66.209159 0.001448 BFGS: 167 16:51:36 -66.209202 0.001279 BFGS: 168 16:51:36 -66.209229 0.000974 BFGS: 169 16:51:36 -66.209236 0.000787 BFGS: 170 16:51:37 -66.209237 0.000780 BFGS: 171 16:51:37 -66.209237 0.000805 BFGS: 172 16:51:38 -66.209239 0.000849 BFGS: 173 16:51:38 -66.209244 0.000891 BFGS: 174 16:51:38 -66.209256 0.000915 BFGS: 175 16:51:39 -66.209278 0.001105 BFGS: 176 16:51:39 -66.209305 0.001094 BFGS: 177 16:51:39 -66.209323 0.000720 BFGS: 178 16:51:40 -66.209327 0.000742 BFGS: 179 16:51:40 -66.209328 0.000737 BFGS: 180 16:51:40 -66.209328 0.000735 BFGS: 181 16:51:40 -66.209329 0.000729 BFGS: 182 16:51:40 -66.209331 0.000720 BFGS: 183 16:51:41 -66.209335 0.000705 BFGS: 184 16:51:41 -66.209341 0.000685 BFGS: 185 16:51:41 -66.209348 0.000672 BFGS: 186 16:51:41 -66.209352 0.000724 BFGS: 187 16:51:41 -66.209353 0.000689 BFGS: 188 16:51:42 -66.209353 0.000682 BFGS: 189 16:51:42 -66.209354 0.000694 BFGS: 190 16:51:42 -66.209356 0.000697 BFGS: 191 16:51:42 -66.209361 0.000690 BFGS: 192 16:51:43 -66.209367 0.000657 BFGS: 193 16:51:43 -66.209373 0.000616 BFGS: 194 16:51:43 -66.209375 0.000594 BFGS: 195 16:51:43 -66.209375 0.000592 BFGS: 196 16:51:43 -66.209375 0.000592 BFGS: 197 16:51:43 -66.209375 0.000592 BFGS: 198 16:51:43 -66.209376 0.000590 BFGS: 199 16:51:44 -66.209378 0.000579 BFGS: 200 16:51:44 -66.209382 0.000547 BFGS: 201 16:51:44 -66.209390 0.000578 BFGS: 202 16:51:45 -66.209399 0.000506 BFGS: 203 16:51:45 -66.209404 0.000333 BFGS: 204 16:51:45 -66.209405 0.000306 BFGS: 205 16:51:45 -66.209406 0.000313 BFGS: 206 16:51:46 -66.209406 0.000317 BFGS: 207 16:51:46 -66.209406 0.000325 BFGS: 208 16:51:46 -66.209406 0.000334 BFGS: 209 16:51:46 -66.209408 0.000344 BFGS: 210 16:51:47 -66.209410 0.000337 BFGS: 211 16:51:47 -66.209414 0.000294 BFGS: 212 16:51:47 -66.209416 0.000228 BFGS: 213 16:51:47 -66.209417 0.000191 BFGS: 214 16:51:48 -66.209417 0.000186 BFGS: 215 16:51:48 -66.209417 0.000186 BFGS: 216 16:51:48 -66.209417 0.000187 BFGS: 217 16:51:48 -66.209418 0.000187 BFGS: 218 16:51:48 -66.209418 0.000186 BFGS: 219 16:51:49 -66.209418 0.000179 BFGS: 220 16:51:49 -66.209420 0.000159 BFGS: 221 16:51:49 -66.209422 0.000132 BFGS: 222 16:51:49 -66.209423 0.000130 BFGS: 223 16:51:49 -66.209423 0.000149 BFGS: 224 16:51:49 -66.209423 0.000150 BFGS: 225 16:51:50 -66.209423 0.000148 BFGS: 226 16:51:50 -66.209424 0.000143 BFGS: 227 16:51:50 -66.209424 0.000134 BFGS: 228 16:51:51 -66.209424 0.000115 BFGS: 229 16:51:51 -66.209424 0.000091 BFGS: 230 16:51:51 -66.209425 0.000086 BFGS: 231 16:51:51 -66.209426 0.000084 BFGS: 232 16:51:51 -66.209427 0.000084 BFGS: 233 16:51:52 -66.209427 0.000071 BFGS: 234 16:51:52 -66.209427 0.000066 BFGS: 235 16:51:52 -66.209427 0.000063 BFGS: 236 16:51:52 -66.209427 0.000063 BFGS: 237 16:51:53 -66.209427 0.000062 BFGS: 238 16:51:53 -66.209427 0.000061 BFGS: 239 16:51:53 -66.209427 0.000057 BFGS: 240 16:51:53 -66.209427 0.000053 BFGS: 241 16:51:53 -66.209428 0.000043 BFGS: 242 16:51:54 -66.209428 0.000035 BFGS: 243 16:51:54 -66.209428 0.000031 BFGS: 244 16:51:54 -66.209428 0.000030 BFGS: 245 16:51:54 -66.209428 0.000029 BFGS: 246 16:51:54 -66.209428 0.000030 BFGS: 247 16:51:54 -66.209428 0.000030 BFGS: 248 16:51:55 -66.209428 0.000031 BFGS: 249 16:51:55 -66.209428 0.000031 BFGS: 250 16:51:55 -66.209428 0.000032 BFGS: 251 16:51:56 -66.209428 0.000034 BFGS: 252 16:51:56 -66.209429 0.000033 BFGS: 253 16:51:56 -66.209429 0.000028 BFGS: 254 16:51:56 -66.209429 0.000025 BFGS: 255 16:51:57 -66.209429 0.000024 BFGS: 256 16:51:57 -66.209429 0.000024 BFGS: 257 16:51:57 -66.209429 0.000024 BFGS: 258 16:51:57 -66.209429 0.000024 BFGS: 259 16:51:57 -66.209429 0.000023 BFGS: 260 16:51:57 -66.209429 0.000025 BFGS: 261 16:51:57 -66.209429 0.000031 BFGS: 262 16:51:57 -66.209429 0.000044 BFGS: 263 16:51:58 -66.209429 0.000058 BFGS: 264 16:51:58 -66.209429 0.000070 BFGS: 265 16:51:58 -66.209429 0.000071 BFGS: 266 16:51:58 -66.209429 0.000072 BFGS: 267 16:51:59 -66.209429 0.000071 BFGS: 268 16:51:59 -66.209430 0.000062 BFGS: 269 16:51:59 -66.209430 0.000052 BFGS: 270 16:52:00 -66.209430 0.000044 BFGS: 271 16:52:00 -66.209431 0.000059 BFGS: 272 16:52:00 -66.209432 0.000081 BFGS: 273 16:52:01 -66.209432 0.000088 BFGS: 274 16:52:01 -66.209432 0.000079 BFGS: 275 16:52:01 -66.209432 0.000073 BFGS: 276 16:52:01 -66.209432 0.000073 BFGS: 277 16:52:01 -66.209432 0.000073 BFGS: 278 16:52:01 -66.209432 0.000072 BFGS: 279 16:52:02 -66.209432 0.000064 BFGS: 280 16:52:02 -66.209433 0.000064 BFGS: 281 16:52:02 -66.209434 0.000055 BFGS: 282 16:52:02 -66.209434 0.000055 BFGS: 283 16:52:03 -66.209434 0.000056 BFGS: 284 16:52:03 -66.209434 0.000057 BFGS: 285 16:52:03 -66.209434 0.000056 BFGS: 286 16:52:03 -66.209434 0.000055 BFGS: 287 16:52:04 -66.209434 0.000055 BFGS: 288 16:52:04 -66.209434 0.000054 BFGS: 289 16:52:04 -66.209434 0.000052 BFGS: 290 16:52:04 -66.209434 0.000049 BFGS: 291 16:52:05 -66.209434 0.000042 BFGS: 292 16:52:05 -66.209434 0.000041 BFGS: 293 16:52:05 -66.209434 0.000038 BFGS: 294 16:52:06 -66.209434 0.000030 BFGS: 295 16:52:06 -66.209434 0.000035 BFGS: 296 16:52:06 -66.209434 0.000035 BFGS: 297 16:52:07 -66.209435 0.000034 BFGS: 298 16:52:07 -66.209435 0.000033 BFGS: 299 16:52:07 -66.209435 0.000032 BFGS: 300 16:52:07 -66.209435 0.000029 BFGS: 301 16:52:08 -66.209435 0.000025 BFGS: 302 16:52:08 -66.209435 0.000018 BFGS: 303 16:52:08 -66.209435 0.000014 BFGS: 304 16:52:08 -66.209435 0.000013 BFGS: 305 16:52:08 -66.209435 0.000007 BFGS: 306 16:52:08 -66.209435 0.000002 BFGS: 307 16:52:08 -66.209435 0.000000 BFGS: 308 16:52:08 -66.209435 0.000000 BFGS: 309 16:52:08 -66.209435 0.000000 BFGS: 310 16:52:08 -66.209435 0.000000 Minimization converged after 310 steps. Maximum force component: 5.064713127633771e-09 eV/Angstrom Maximum stress component: 2.1415900086124223e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs'] basis = [[6.36507653e-01 0.00000000e+00 3.89476438e-32] [3.63492347e-01 2.73743247e-36 5.00000000e-01] [1.36507653e-01 5.00000000e-01 0.00000000e+00] [8.63492347e-01 5.00000000e-01 5.00000000e-01] [3.79983529e-01 7.64994176e-01 9.96501694e-01] [6.20016471e-01 2.35005824e-01 4.96501694e-01] [6.20016471e-01 7.64994176e-01 5.03498306e-01] [3.79983529e-01 2.35005824e-01 3.49830606e-03] [8.79983529e-01 2.64994176e-01 9.96501694e-01] [1.20016471e-01 7.35005824e-01 4.96501694e-01] [1.20016471e-01 2.64994176e-01 5.03498306e-01] [8.79983529e-01 7.35005824e-01 3.49830606e-03] [1.22678407e-01 8.97255939e-01 9.58162898e-01] [8.77321593e-01 1.02744061e-01 4.58162898e-01] [8.77321593e-01 8.97255939e-01 5.41837102e-01] [1.22678407e-01 1.02744061e-01 4.18371022e-02] [6.22678407e-01 3.97255939e-01 9.58162898e-01] [3.77321593e-01 6.02744061e-01 4.58162898e-01] [3.77321593e-01 3.97255939e-01 5.41837102e-01] [6.22678407e-01 6.02744061e-01 4.18371022e-02] [3.61449853e-01 7.45215130e-03 8.96517000e-01] [6.38550147e-01 9.92547849e-01 3.96517000e-01] [6.38550147e-01 7.45215130e-03 6.03483000e-01] [3.61449853e-01 9.92547849e-01 1.03483000e-01] [8.61449853e-01 5.07452151e-01 8.96517000e-01] [1.38550147e-01 4.92547849e-01 3.96517000e-01] [1.38550147e-01 5.07452151e-01 6.03483000e-01] [8.61449853e-01 4.92547849e-01 1.03483000e-01] [8.65719597e-01 9.73131592e-01 9.03971092e-01] [1.34280403e-01 2.68684083e-02 4.03971092e-01] [1.34280403e-01 9.73131592e-01 5.96028908e-01] [8.65719597e-01 2.68684083e-02 9.60289079e-02] [3.65719597e-01 4.73131592e-01 9.03971092e-01] [6.34280403e-01 5.26868408e-01 4.03971092e-01] [6.34280403e-01 4.73131592e-01 5.96028908e-01] [3.65719597e-01 5.26868408e-01 9.60289079e-02] [6.20216827e-01 1.80305801e-01 8.73729758e-01] [3.79783173e-01 8.19694199e-01 3.73729758e-01] [3.79783173e-01 1.80305801e-01 6.26270242e-01] [6.20216827e-01 8.19694199e-01 1.26270242e-01] [1.20216827e-01 6.80305801e-01 8.73729758e-01] [8.79783173e-01 3.19694199e-01 3.73729758e-01] [8.79783173e-01 6.80305801e-01 6.26270242e-01] [1.20216827e-01 3.19694199e-01 1.26270242e-01] [6.06786796e-01 7.54395405e-01 9.00061497e-01] [3.93213204e-01 2.45604595e-01 4.00061497e-01] [3.93213204e-01 7.54395405e-01 5.99938503e-01] [6.06786796e-01 2.45604595e-01 9.99385026e-02] [1.06786796e-01 2.54395405e-01 9.00061497e-01] [8.93213204e-01 7.45604595e-01 4.00061497e-01] [8.93213204e-01 2.54395405e-01 5.99938503e-01] [1.06786796e-01 7.45604595e-01 9.99385026e-02] [3.87588898e-01 2.51441941e-01 7.97023378e-01] [6.12411102e-01 7.48558059e-01 2.97023378e-01] [6.12411102e-01 2.51441941e-01 7.02976622e-01] [3.87588898e-01 7.48558059e-01 2.02976622e-01] [8.87588898e-01 7.51441941e-01 7.97023378e-01] [1.12411102e-01 2.48558059e-01 2.97023378e-01] [1.12411102e-01 7.51441941e-01 7.02976622e-01] [8.87588898e-01 2.48558059e-01 2.02976622e-01] [6.27886878e-01 9.48567985e-01 7.85457795e-01] [3.72113122e-01 5.14320149e-02 2.85457795e-01] [3.72113122e-01 9.48567985e-01 7.14542205e-01] [6.27886878e-01 5.14320149e-02 2.14542205e-01] [1.27886878e-01 4.48567985e-01 7.85457795e-01] [8.72113122e-01 5.51432015e-01 2.85457795e-01] [8.72113122e-01 4.48567985e-01 7.14542205e-01] [1.27886878e-01 5.51432015e-01 2.14542205e-01] [3.77453791e-01 7.13466740e-01 8.07903838e-01] [6.22546209e-01 2.86533260e-01 3.07903838e-01] [6.22546209e-01 7.13466740e-01 6.92096162e-01] [3.77453791e-01 2.86533260e-01 1.92096162e-01] [8.77453791e-01 2.13466740e-01 8.07903838e-01] [1.22546209e-01 7.86533260e-01 3.07903838e-01] [1.22546209e-01 2.13466740e-01 6.92096162e-01] [8.77453791e-01 7.86533260e-01 1.92096162e-01] [1.37962069e-01 3.90151511e-03 8.00871741e-01] [8.62037931e-01 9.96098485e-01 3.00871741e-01] [8.62037931e-01 3.90151511e-03 6.99128259e-01] [1.37962069e-01 9.96098485e-01 1.99128259e-01] [6.37962069e-01 5.03901515e-01 8.00871741e-01] [3.62037931e-01 4.96098485e-01 3.00871741e-01] [3.62037931e-01 5.03901515e-01 6.99128259e-01] [6.37962069e-01 4.96098485e-01 1.99128259e-01]] cellpar = Cell([17.448083138816102, 12.310700985693606, 44.23290907740083]) forces = [[ 2.04656348e-09 0.00000000e+00 0.00000000e+00] [-2.04656348e-09 -3.79352763e-32 0.00000000e+00] [ 2.04656348e-09 0.00000000e+00 0.00000000e+00] [-2.04656348e-09 1.89676381e-32 0.00000000e+00] [-1.15646703e-09 1.11149695e-09 -1.81179624e-10] [ 1.15646703e-09 -1.11149695e-09 -1.81179624e-10] [ 1.15646703e-09 1.11149695e-09 1.81179624e-10] [-1.15646703e-09 -1.11149695e-09 1.81179624e-10] [-1.15646703e-09 1.11149695e-09 -1.81179624e-10] [ 1.15646703e-09 -1.11149695e-09 -1.81179624e-10] [ 1.15646703e-09 1.11149695e-09 1.81179624e-10] [-1.15646703e-09 -1.11149695e-09 1.81179624e-10] [-1.07819134e-09 5.86173874e-11 5.24109800e-10] [ 1.07819134e-09 -5.86173874e-11 5.24109800e-10] [ 1.07819134e-09 5.86173874e-11 -5.24109800e-10] [-1.07819134e-09 -5.86173874e-11 -5.24109800e-10] [-1.07819134e-09 5.86173874e-11 5.24109800e-10] [ 1.07819134e-09 -5.86173874e-11 5.24109800e-10] [ 1.07819134e-09 5.86173874e-11 -5.24109800e-10] [-1.07819134e-09 -5.86173874e-11 -5.24109800e-10] [ 2.47956380e-09 -2.04382526e-09 4.34962297e-09] [-2.47956380e-09 2.04382526e-09 4.34962297e-09] [-2.47956380e-09 -2.04382526e-09 -4.34962297e-09] [ 2.47956380e-09 2.04382526e-09 -4.34962297e-09] [ 2.47956380e-09 -2.04382526e-09 4.34962297e-09] [-2.47956380e-09 2.04382526e-09 4.34962297e-09] [-2.47956380e-09 -2.04382526e-09 -4.34962297e-09] [ 2.47956380e-09 2.04382526e-09 -4.34962297e-09] [-7.46682503e-10 2.17370689e-09 4.80619382e-10] [ 7.46682503e-10 -2.17370689e-09 4.80619382e-10] [ 7.46682503e-10 2.17370689e-09 -4.80619382e-10] [-7.46682503e-10 -2.17370689e-09 -4.80619382e-10] [-7.46682503e-10 2.17370689e-09 4.80619382e-10] [ 7.46682503e-10 -2.17370689e-09 4.80619382e-10] [ 7.46682503e-10 2.17370689e-09 -4.80619382e-10] [-7.46682503e-10 -2.17370689e-09 -4.80619382e-10] [ 1.44952853e-09 1.27857342e-09 3.71565656e-09] [-1.44952853e-09 -1.27857342e-09 3.71565656e-09] [-1.44952853e-09 1.27857342e-09 -3.71565656e-09] [ 1.44952853e-09 -1.27857342e-09 -3.71565656e-09] [ 1.44952853e-09 1.27857342e-09 3.71565656e-09] [-1.44952853e-09 -1.27857342e-09 3.71565656e-09] [-1.44952853e-09 1.27857342e-09 -3.71565656e-09] [ 1.44952853e-09 -1.27857342e-09 -3.71565656e-09] [-1.53621661e-09 1.37917671e-09 5.06471313e-09] [ 1.53621661e-09 -1.37917671e-09 5.06471313e-09] [ 1.53621661e-09 1.37917671e-09 -5.06471313e-09] [-1.53621661e-09 -1.37917671e-09 -5.06471313e-09] [-1.53621661e-09 1.37917671e-09 5.06471313e-09] [ 1.53621661e-09 -1.37917671e-09 5.06471313e-09] [ 1.53621661e-09 1.37917671e-09 -5.06471313e-09] [-1.53621661e-09 -1.37917671e-09 -5.06471313e-09] [ 2.71284171e-10 7.21730876e-10 -1.82672426e-09] [-2.71284171e-10 -7.21730876e-10 -1.82672426e-09] [-2.71284171e-10 7.21730876e-10 1.82672426e-09] [ 2.71284171e-10 -7.21730876e-10 1.82672426e-09] [ 2.71284171e-10 7.21730876e-10 -1.82672426e-09] [-2.71284171e-10 -7.21730876e-10 -1.82672426e-09] [-2.71284171e-10 7.21730876e-10 1.82672426e-09] [ 2.71284171e-10 -7.21730876e-10 1.82672426e-09] [ 1.71922525e-09 1.01632534e-09 -2.21709569e-10] [-1.71922525e-09 -1.01632534e-09 -2.21709569e-10] [-1.71922525e-09 1.01632534e-09 2.21709569e-10] [ 1.71922525e-09 -1.01632534e-09 2.21709569e-10] [ 1.71922525e-09 1.01632534e-09 -2.21709569e-10] [-1.71922525e-09 -1.01632534e-09 -2.21709569e-10] [-1.71922525e-09 1.01632534e-09 2.21709569e-10] [ 1.71922525e-09 -1.01632534e-09 2.21709569e-10] [-9.59616827e-10 -1.03852099e-09 3.16807295e-09] [ 9.59616827e-10 1.03852099e-09 3.16807295e-09] [ 9.59616827e-10 -1.03852099e-09 -3.16807295e-09] [-9.59616827e-10 1.03852099e-09 -3.16807295e-09] [-9.59616827e-10 -1.03852099e-09 3.16807295e-09] [ 9.59616827e-10 1.03852099e-09 3.16807295e-09] [ 9.59616827e-10 -1.03852099e-09 -3.16807295e-09] [-9.59616827e-10 1.03852099e-09 -3.16807295e-09] [ 2.20057792e-10 -2.50943290e-09 9.86179856e-10] [-2.20057792e-10 2.50943290e-09 9.86179856e-10] [-2.20057792e-10 -2.50943290e-09 -9.86179856e-10] [ 2.20057792e-10 2.50943290e-09 -9.86179856e-10] [ 2.20057792e-10 -2.50943290e-09 9.86179856e-10] [-2.20057792e-10 2.50943290e-09 9.86179856e-10] [-2.20057792e-10 -2.50943290e-09 -9.86179856e-10] [ 2.20057792e-10 2.50943290e-09 -9.86179856e-10]] stress = [-8.74762389e-12 -1.16558687e-11 -2.14159001e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7882075558000369 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0