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 12:50:15 -66.112296 0.049848 BFGS: 1 12:50:15 -66.112506 0.049845 BFGS: 2 12:50:15 -66.124303 0.049609 BFGS: 3 12:50:16 -66.130495 0.049336 BFGS: 4 12:50:16 -66.131805 0.049091 BFGS: 5 12:50:17 -66.132065 0.049021 BFGS: 6 12:50:17 -66.135252 0.048152 BFGS: 7 12:50:17 -66.138827 0.047105 BFGS: 8 12:50:18 -66.142930 0.045905 BFGS: 9 12:50:18 -66.147446 0.044604 BFGS: 10 12:50:19 -66.152164 0.043190 BFGS: 11 12:50:19 -66.156804 0.041665 BFGS: 12 12:50:20 -66.161031 0.040037 BFGS: 13 12:50:20 -66.164451 0.038303 BFGS: 14 12:50:20 -66.166608 0.036441 BFGS: 15 12:50:21 -66.167108 0.035513 BFGS: 16 12:50:21 -66.167306 0.035386 BFGS: 17 12:50:22 -66.168105 0.035223 BFGS: 18 12:50:22 -66.169140 0.035122 BFGS: 19 12:50:23 -66.171679 0.034602 BFGS: 20 12:50:23 -66.176325 0.032809 BFGS: 21 12:50:23 -66.179449 0.031324 BFGS: 22 12:50:24 -66.182199 0.029923 BFGS: 23 12:50:24 -66.184662 0.028552 BFGS: 24 12:50:25 -66.186836 0.027170 BFGS: 25 12:50:25 -66.188711 0.025800 BFGS: 26 12:50:26 -66.190277 0.024425 BFGS: 27 12:50:26 -66.191538 0.023056 BFGS: 28 12:50:26 -66.192502 0.021665 BFGS: 29 12:50:27 -66.193192 0.020268 BFGS: 30 12:50:27 -66.193649 0.018863 BFGS: 31 12:50:28 -66.193976 0.017447 BFGS: 32 12:50:28 -66.194322 0.016620 BFGS: 33 12:50:29 -66.195154 0.016239 BFGS: 34 12:50:29 -66.196379 0.015110 BFGS: 35 12:50:29 -66.198120 0.012794 BFGS: 36 12:50:30 -66.200435 0.009703 BFGS: 37 12:50:30 -66.201222 0.009950 BFGS: 38 12:50:31 -66.201486 0.011058 BFGS: 39 12:50:31 -66.201559 0.011802 BFGS: 40 12:50:32 -66.201609 0.012158 BFGS: 41 12:50:32 -66.201754 0.012716 BFGS: 42 12:50:33 -66.202061 0.013195 BFGS: 43 12:50:33 -66.202692 0.013127 BFGS: 44 12:50:34 -66.203549 0.011694 BFGS: 45 12:50:34 -66.204057 0.009964 BFGS: 46 12:50:35 -66.204340 0.008297 BFGS: 47 12:50:35 -66.204426 0.007578 BFGS: 48 12:50:35 -66.204455 0.007590 BFGS: 49 12:50:36 -66.204590 0.007355 BFGS: 50 12:50:36 -66.204815 0.007261 BFGS: 51 12:50:37 -66.205280 0.007533 BFGS: 52 12:50:37 -66.205807 0.007139 BFGS: 53 12:50:38 -66.206123 0.006210 BFGS: 54 12:50:38 -66.206197 0.005628 BFGS: 55 12:50:39 -66.206213 0.005476 BFGS: 56 12:50:39 -66.206235 0.005349 BFGS: 57 12:50:40 -66.206291 0.005139 BFGS: 58 12:50:40 -66.206416 0.004907 BFGS: 59 12:50:40 -66.206656 0.004782 BFGS: 60 12:50:41 -66.206959 0.004230 BFGS: 61 12:50:41 -66.207150 0.004375 BFGS: 62 12:50:42 -66.207197 0.004615 BFGS: 63 12:50:42 -66.207205 0.004709 BFGS: 64 12:50:43 -66.207211 0.004761 BFGS: 65 12:50:43 -66.207231 0.004840 BFGS: 66 12:50:44 -66.207273 0.004905 BFGS: 67 12:50:44 -66.207361 0.004883 BFGS: 68 12:50:44 -66.207486 0.004638 BFGS: 69 12:50:45 -66.207586 0.004213 BFGS: 70 12:50:45 -66.207620 0.003934 BFGS: 71 12:50:46 -66.207628 0.003861 BFGS: 72 12:50:46 -66.207635 0.003827 BFGS: 73 12:50:47 -66.207654 0.003757 BFGS: 74 12:50:47 -66.207696 0.003628 BFGS: 75 12:50:48 -66.207778 0.003388 BFGS: 76 12:50:48 -66.207890 0.003083 BFGS: 77 12:50:48 -66.207968 0.002899 BFGS: 78 12:50:49 -66.207991 0.002907 BFGS: 79 12:50:49 -66.207995 0.002946 BFGS: 80 12:50:50 -66.207998 0.002975 BFGS: 81 12:50:50 -66.208009 0.003012 BFGS: 82 12:50:50 -66.208032 0.003025 BFGS: 83 12:50:51 -66.208082 0.002945 BFGS: 84 12:50:51 -66.208162 0.002661 BFGS: 85 12:50:52 -66.208239 0.002597 BFGS: 86 12:50:52 -66.208272 0.002569 BFGS: 87 12:50:52 -66.208279 0.002558 BFGS: 88 12:50:53 -66.208282 0.002553 BFGS: 89 12:50:53 -66.208291 0.002542 BFGS: 90 12:50:54 -66.208309 0.002516 BFGS: 91 12:50:54 -66.208349 0.002457 BFGS: 92 12:50:55 -66.208410 0.002360 BFGS: 93 12:50:55 -66.208463 0.002277 BFGS: 94 12:50:55 -66.208484 0.002249 BFGS: 95 12:50:56 -66.208488 0.002257 BFGS: 96 12:50:56 -66.208490 0.002262 BFGS: 97 12:50:57 -66.208497 0.002264 BFGS: 98 12:50:57 -66.208511 0.002250 BFGS: 99 12:50:58 -66.208541 0.002188 BFGS: 100 12:50:58 -66.208584 0.002051 BFGS: 101 12:50:58 -66.208617 0.001897 BFGS: 102 12:50:59 -66.208628 0.001831 BFGS: 103 12:50:59 -66.208630 0.001827 BFGS: 104 12:51:00 -66.208632 0.001829 BFGS: 105 12:51:00 -66.208636 0.001828 BFGS: 106 12:51:01 -66.208645 0.001817 BFGS: 107 12:51:01 -66.208662 0.001764 BFGS: 108 12:51:01 -66.208683 0.001663 BFGS: 109 12:51:02 -66.208697 0.001581 BFGS: 110 12:51:02 -66.208701 0.001550 BFGS: 111 12:51:03 -66.208702 0.001548 BFGS: 112 12:51:03 -66.208703 0.001548 BFGS: 113 12:51:03 -66.208708 0.001539 BFGS: 114 12:51:04 -66.208717 0.001509 BFGS: 115 12:51:04 -66.208735 0.001434 BFGS: 116 12:51:04 -66.208756 0.001320 BFGS: 117 12:51:05 -66.208768 0.001237 BFGS: 118 12:51:05 -66.208770 0.001220 BFGS: 119 12:51:06 -66.208771 0.001228 BFGS: 120 12:51:06 -66.208771 0.001234 BFGS: 121 12:51:06 -66.208773 0.001243 BFGS: 122 12:51:07 -66.208776 0.001246 BFGS: 123 12:51:07 -66.208783 0.001227 BFGS: 124 12:51:08 -66.208791 0.001172 BFGS: 125 12:51:08 -66.208797 0.001094 BFGS: 126 12:51:09 -66.208799 0.001059 BFGS: 127 12:51:09 -66.208799 0.001053 BFGS: 128 12:51:09 -66.208800 0.001051 BFGS: 129 12:51:10 -66.208800 0.001047 BFGS: 130 12:51:10 -66.208802 0.001039 BFGS: 131 12:51:11 -66.208807 0.001018 BFGS: 132 12:51:11 -66.208814 0.000983 BFGS: 133 12:51:11 -66.208821 0.000943 BFGS: 134 12:51:12 -66.208825 0.000930 BFGS: 135 12:51:12 -66.208825 0.000932 BFGS: 136 12:51:13 -66.208826 0.000935 BFGS: 137 12:51:13 -66.208827 0.000939 BFGS: 138 12:51:14 -66.208828 0.000942 BFGS: 139 12:51:14 -66.208832 0.000938 BFGS: 140 12:51:15 -66.208840 0.000917 BFGS: 141 12:51:15 -66.208848 0.000877 BFGS: 142 12:51:16 -66.208852 0.000905 BFGS: 143 12:51:16 -66.208853 0.000919 BFGS: 144 12:51:17 -66.208854 0.000922 BFGS: 145 12:51:17 -66.208854 0.000925 BFGS: 146 12:51:18 -66.208856 0.000928 BFGS: 147 12:51:18 -66.208860 0.000928 BFGS: 148 12:51:19 -66.208868 0.000918 BFGS: 149 12:51:19 -66.208884 0.000884 BFGS: 150 12:51:20 -66.208902 0.000912 BFGS: 151 12:51:20 -66.208912 0.000977 BFGS: 152 12:51:21 -66.208915 0.000936 BFGS: 153 12:51:21 -66.208915 0.000930 BFGS: 154 12:51:21 -66.208917 0.000914 BFGS: 155 12:51:22 -66.208920 0.000884 BFGS: 156 12:51:22 -66.208929 0.000836 BFGS: 157 12:51:23 -66.208950 0.000904 BFGS: 158 12:51:23 -66.208990 0.001344 BFGS: 159 12:51:23 -66.209038 0.001764 BFGS: 160 12:51:24 -66.209077 0.001856 BFGS: 161 12:51:24 -66.209093 0.001698 BFGS: 162 12:51:25 -66.209096 0.001659 BFGS: 163 12:51:25 -66.209100 0.001570 BFGS: 164 12:51:26 -66.209107 0.001521 BFGS: 165 12:51:26 -66.209125 0.001509 BFGS: 166 12:51:26 -66.209159 0.001448 BFGS: 167 12:51:27 -66.209202 0.001279 BFGS: 168 12:51:27 -66.209229 0.000974 BFGS: 169 12:51:28 -66.209236 0.000787 BFGS: 170 12:51:28 -66.209237 0.000780 BFGS: 171 12:51:29 -66.209237 0.000805 BFGS: 172 12:51:29 -66.209239 0.000849 BFGS: 173 12:51:30 -66.209244 0.000891 BFGS: 174 12:51:30 -66.209256 0.000915 BFGS: 175 12:51:31 -66.209278 0.001105 BFGS: 176 12:51:31 -66.209305 0.001094 BFGS: 177 12:51:32 -66.209323 0.000720 BFGS: 178 12:51:32 -66.209327 0.000742 BFGS: 179 12:51:33 -66.209328 0.000737 BFGS: 180 12:51:33 -66.209328 0.000735 BFGS: 181 12:51:34 -66.209329 0.000729 BFGS: 182 12:51:34 -66.209331 0.000720 BFGS: 183 12:51:35 -66.209335 0.000705 BFGS: 184 12:51:35 -66.209341 0.000685 BFGS: 185 12:51:36 -66.209348 0.000672 BFGS: 186 12:51:36 -66.209352 0.000724 BFGS: 187 12:51:37 -66.209353 0.000689 BFGS: 188 12:51:37 -66.209353 0.000682 BFGS: 189 12:51:37 -66.209354 0.000694 BFGS: 190 12:51:38 -66.209356 0.000697 BFGS: 191 12:51:38 -66.209361 0.000690 BFGS: 192 12:51:39 -66.209367 0.000657 BFGS: 193 12:51:39 -66.209373 0.000616 BFGS: 194 12:51:40 -66.209375 0.000594 BFGS: 195 12:51:40 -66.209375 0.000592 BFGS: 196 12:51:40 -66.209375 0.000592 BFGS: 197 12:51:41 -66.209375 0.000592 BFGS: 198 12:51:41 -66.209376 0.000590 BFGS: 199 12:51:41 -66.209378 0.000579 BFGS: 200 12:51:42 -66.209382 0.000547 BFGS: 201 12:51:42 -66.209390 0.000578 BFGS: 202 12:51:43 -66.209399 0.000506 BFGS: 203 12:51:43 -66.209404 0.000333 BFGS: 204 12:51:43 -66.209405 0.000306 BFGS: 205 12:51:44 -66.209406 0.000313 BFGS: 206 12:51:44 -66.209406 0.000317 BFGS: 207 12:51:44 -66.209406 0.000325 BFGS: 208 12:51:45 -66.209406 0.000334 BFGS: 209 12:51:45 -66.209408 0.000344 BFGS: 210 12:51:45 -66.209410 0.000337 BFGS: 211 12:51:46 -66.209414 0.000294 BFGS: 212 12:51:46 -66.209416 0.000228 BFGS: 213 12:51:46 -66.209417 0.000191 BFGS: 214 12:51:47 -66.209417 0.000186 BFGS: 215 12:51:47 -66.209417 0.000186 BFGS: 216 12:51:47 -66.209417 0.000187 BFGS: 217 12:51:48 -66.209418 0.000187 BFGS: 218 12:51:48 -66.209418 0.000186 BFGS: 219 12:51:49 -66.209418 0.000179 BFGS: 220 12:51:49 -66.209420 0.000159 BFGS: 221 12:51:49 -66.209422 0.000132 BFGS: 222 12:51:50 -66.209423 0.000130 BFGS: 223 12:51:50 -66.209423 0.000149 BFGS: 224 12:51:50 -66.209423 0.000150 BFGS: 225 12:51:50 -66.209423 0.000148 BFGS: 226 12:51:51 -66.209424 0.000143 BFGS: 227 12:51:51 -66.209424 0.000134 BFGS: 228 12:51:52 -66.209424 0.000115 BFGS: 229 12:51:52 -66.209424 0.000091 BFGS: 230 12:51:52 -66.209425 0.000086 BFGS: 231 12:51:53 -66.209426 0.000084 BFGS: 232 12:51:53 -66.209427 0.000084 BFGS: 233 12:51:54 -66.209427 0.000071 BFGS: 234 12:51:54 -66.209427 0.000066 BFGS: 235 12:51:54 -66.209427 0.000063 BFGS: 236 12:51:55 -66.209427 0.000063 BFGS: 237 12:51:55 -66.209427 0.000062 BFGS: 238 12:51:56 -66.209427 0.000061 BFGS: 239 12:51:56 -66.209427 0.000057 BFGS: 240 12:51:56 -66.209427 0.000053 BFGS: 241 12:51:57 -66.209428 0.000043 BFGS: 242 12:51:57 -66.209428 0.000035 BFGS: 243 12:51:57 -66.209428 0.000031 BFGS: 244 12:51:58 -66.209428 0.000030 BFGS: 245 12:51:58 -66.209428 0.000029 BFGS: 246 12:51:58 -66.209428 0.000030 BFGS: 247 12:51:59 -66.209428 0.000030 BFGS: 248 12:51:59 -66.209428 0.000031 BFGS: 249 12:51:59 -66.209428 0.000031 BFGS: 250 12:52:00 -66.209428 0.000032 BFGS: 251 12:52:00 -66.209428 0.000034 BFGS: 252 12:52:00 -66.209429 0.000033 BFGS: 253 12:52:01 -66.209429 0.000028 BFGS: 254 12:52:01 -66.209429 0.000025 BFGS: 255 12:52:01 -66.209429 0.000024 BFGS: 256 12:52:02 -66.209429 0.000024 BFGS: 257 12:52:02 -66.209429 0.000024 BFGS: 258 12:52:02 -66.209429 0.000024 BFGS: 259 12:52:03 -66.209429 0.000023 BFGS: 260 12:52:03 -66.209429 0.000025 BFGS: 261 12:52:03 -66.209429 0.000031 BFGS: 262 12:52:04 -66.209429 0.000044 BFGS: 263 12:52:04 -66.209429 0.000058 BFGS: 264 12:52:04 -66.209429 0.000070 BFGS: 265 12:52:05 -66.209429 0.000071 BFGS: 266 12:52:05 -66.209429 0.000072 BFGS: 267 12:52:05 -66.209429 0.000071 BFGS: 268 12:52:06 -66.209430 0.000062 BFGS: 269 12:52:06 -66.209430 0.000052 BFGS: 270 12:52:06 -66.209430 0.000044 BFGS: 271 12:52:07 -66.209431 0.000059 BFGS: 272 12:52:07 -66.209432 0.000081 BFGS: 273 12:52:07 -66.209432 0.000088 BFGS: 274 12:52:08 -66.209432 0.000079 BFGS: 275 12:52:08 -66.209432 0.000073 BFGS: 276 12:52:09 -66.209432 0.000073 BFGS: 277 12:52:09 -66.209432 0.000073 BFGS: 278 12:52:09 -66.209432 0.000072 BFGS: 279 12:52:10 -66.209432 0.000064 BFGS: 280 12:52:10 -66.209433 0.000064 BFGS: 281 12:52:10 -66.209434 0.000055 BFGS: 282 12:52:11 -66.209434 0.000055 BFGS: 283 12:52:11 -66.209434 0.000056 BFGS: 284 12:52:12 -66.209434 0.000057 BFGS: 285 12:52:12 -66.209434 0.000056 BFGS: 286 12:52:13 -66.209434 0.000055 BFGS: 287 12:52:13 -66.209434 0.000055 BFGS: 288 12:52:14 -66.209434 0.000054 BFGS: 289 12:52:14 -66.209434 0.000052 BFGS: 290 12:52:14 -66.209434 0.000049 BFGS: 291 12:52:15 -66.209434 0.000042 BFGS: 292 12:52:15 -66.209434 0.000041 BFGS: 293 12:52:16 -66.209434 0.000038 BFGS: 294 12:52:16 -66.209434 0.000030 BFGS: 295 12:52:17 -66.209434 0.000035 BFGS: 296 12:52:17 -66.209434 0.000035 BFGS: 297 12:52:17 -66.209435 0.000034 BFGS: 298 12:52:18 -66.209435 0.000033 BFGS: 299 12:52:18 -66.209435 0.000032 BFGS: 300 12:52:19 -66.209435 0.000029 BFGS: 301 12:52:19 -66.209435 0.000025 BFGS: 302 12:52:19 -66.209435 0.000018 BFGS: 303 12:52:20 -66.209435 0.000014 BFGS: 304 12:52:20 -66.209435 0.000013 BFGS: 305 12:52:21 -66.209435 0.000007 BFGS: 306 12:52:21 -66.209435 0.000002 BFGS: 307 12:52:21 -66.209435 0.000000 BFGS: 308 12:52:22 -66.209435 0.000000 BFGS: 309 12:52:22 -66.209435 0.000000 BFGS: 310 12:52:23 -66.209435 0.000000 Minimization converged after 310 steps. Maximum force component: 5.064713471650154e-09 eV/Angstrom Maximum stress component: 2.1415909808167468e-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 3.24565011e-36 2.45113936e-32] [3.63492347e-01 2.40943281e-35 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([17.448083138816088, 12.310700985693632, 44.23290907740072]) forces = [[ 2.04656496e-09 -3.79352763e-32 -1.36303175e-31] [-2.04656496e-09 0.00000000e+00 1.36303175e-31] [ 2.04656496e-09 0.00000000e+00 0.00000000e+00] [-2.04656496e-09 0.00000000e+00 -1.70378968e-31] [-1.15646796e-09 1.11149685e-09 -1.81178410e-10] [ 1.15646796e-09 -1.11149685e-09 -1.81178410e-10] [ 1.15646796e-09 1.11149685e-09 1.81178410e-10] [-1.15646796e-09 -1.11149685e-09 1.81178410e-10] [-1.15646796e-09 1.11149685e-09 -1.81178410e-10] [ 1.15646796e-09 -1.11149685e-09 -1.81178410e-10] [ 1.15646796e-09 1.11149685e-09 1.81178410e-10] [-1.15646796e-09 -1.11149685e-09 1.81178410e-10] [-1.07819105e-09 5.86180855e-11 5.24111211e-10] [ 1.07819105e-09 -5.86180855e-11 5.24111211e-10] [ 1.07819105e-09 5.86180855e-11 -5.24111211e-10] [-1.07819105e-09 -5.86180855e-11 -5.24111211e-10] [-1.07819105e-09 5.86180855e-11 5.24111211e-10] [ 1.07819105e-09 -5.86180855e-11 5.24111211e-10] [ 1.07819105e-09 5.86180855e-11 -5.24111211e-10] [-1.07819105e-09 -5.86180855e-11 -5.24111211e-10] [ 2.47956268e-09 -2.04382491e-09 4.34962434e-09] [-2.47956268e-09 2.04382491e-09 4.34962434e-09] [-2.47956268e-09 -2.04382491e-09 -4.34962434e-09] [ 2.47956268e-09 2.04382491e-09 -4.34962434e-09] [ 2.47956268e-09 -2.04382491e-09 4.34962434e-09] [-2.47956268e-09 2.04382491e-09 4.34962434e-09] [-2.47956268e-09 -2.04382491e-09 -4.34962434e-09] [ 2.47956268e-09 2.04382491e-09 -4.34962434e-09] [-7.46683695e-10 2.17370637e-09 4.80619998e-10] [ 7.46683695e-10 -2.17370637e-09 4.80619998e-10] [ 7.46683695e-10 2.17370637e-09 -4.80619998e-10] [-7.46683695e-10 -2.17370637e-09 -4.80619998e-10] [-7.46683695e-10 2.17370637e-09 4.80619998e-10] [ 7.46683695e-10 -2.17370637e-09 4.80619998e-10] [ 7.46683695e-10 2.17370637e-09 -4.80619998e-10] [-7.46683695e-10 -2.17370637e-09 -4.80619998e-10] [ 1.44952970e-09 1.27857310e-09 3.71565597e-09] [-1.44952970e-09 -1.27857310e-09 3.71565597e-09] [-1.44952970e-09 1.27857310e-09 -3.71565597e-09] [ 1.44952970e-09 -1.27857310e-09 -3.71565597e-09] [ 1.44952970e-09 1.27857310e-09 3.71565597e-09] [-1.44952970e-09 -1.27857310e-09 3.71565597e-09] [-1.44952970e-09 1.27857310e-09 -3.71565597e-09] [ 1.44952970e-09 -1.27857310e-09 -3.71565597e-09] [-1.53621515e-09 1.37917670e-09 5.06471347e-09] [ 1.53621515e-09 -1.37917670e-09 5.06471347e-09] [ 1.53621515e-09 1.37917670e-09 -5.06471347e-09] [-1.53621515e-09 -1.37917670e-09 -5.06471347e-09] [-1.53621515e-09 1.37917670e-09 5.06471347e-09] [ 1.53621515e-09 -1.37917670e-09 5.06471347e-09] [ 1.53621515e-09 1.37917670e-09 -5.06471347e-09] [-1.53621515e-09 -1.37917670e-09 -5.06471347e-09] [ 2.71282944e-10 7.21731509e-10 -1.82672572e-09] [-2.71282944e-10 -7.21731509e-10 -1.82672572e-09] [-2.71282944e-10 7.21731509e-10 1.82672572e-09] [ 2.71282944e-10 -7.21731509e-10 1.82672572e-09] [ 2.71282944e-10 7.21731509e-10 -1.82672572e-09] [-2.71282944e-10 -7.21731509e-10 -1.82672572e-09] [-2.71282944e-10 7.21731509e-10 1.82672572e-09] [ 2.71282944e-10 -7.21731509e-10 1.82672572e-09] [ 1.71922666e-09 1.01632585e-09 -2.21709435e-10] [-1.71922666e-09 -1.01632585e-09 -2.21709435e-10] [-1.71922666e-09 1.01632585e-09 2.21709435e-10] [ 1.71922666e-09 -1.01632585e-09 2.21709435e-10] [ 1.71922666e-09 1.01632585e-09 -2.21709435e-10] [-1.71922666e-09 -1.01632585e-09 -2.21709435e-10] [-1.71922666e-09 1.01632585e-09 2.21709435e-10] [ 1.71922666e-09 -1.01632585e-09 2.21709435e-10] [-9.59617748e-10 -1.03852144e-09 3.16807269e-09] [ 9.59617748e-10 1.03852144e-09 3.16807269e-09] [ 9.59617748e-10 -1.03852144e-09 -3.16807269e-09] [-9.59617748e-10 1.03852144e-09 -3.16807269e-09] [-9.59617748e-10 -1.03852144e-09 3.16807269e-09] [ 9.59617748e-10 1.03852144e-09 3.16807269e-09] [ 9.59617748e-10 -1.03852144e-09 -3.16807269e-09] [-9.59617748e-10 1.03852144e-09 -3.16807269e-09] [ 2.20058395e-10 -2.50943333e-09 9.86179010e-10] [-2.20058395e-10 2.50943333e-09 9.86179010e-10] [-2.20058395e-10 -2.50943333e-09 -9.86179010e-10] [ 2.20058395e-10 2.50943333e-09 -9.86179010e-10] [ 2.20058395e-10 -2.50943333e-09 9.86179010e-10] [-2.20058395e-10 2.50943333e-09 9.86179010e-10] [-2.20058395e-10 -2.50943333e-09 -9.86179010e-10] [ 2.20058395e-10 2.50943333e-09 -9.86179010e-10]] stress = [-8.74763034e-12 -1.16558687e-11 -2.14159098e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7882075558000368 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0