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_1959MedCutoff_Cs__MO_999639780744_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 16:50:49 -64.835117 0.034224 BFGS: 1 16:50:49 -64.835285 0.034228 BFGS: 2 16:50:50 -64.846367 0.034576 BFGS: 3 16:50:50 -64.847596 0.034697 BFGS: 4 16:50:51 -64.847724 0.034680 BFGS: 5 16:50:51 -64.850915 0.034004 BFGS: 6 16:50:52 -64.854244 0.033166 BFGS: 7 16:50:52 -64.857974 0.031982 BFGS: 8 16:50:53 -64.861678 0.030487 BFGS: 9 16:50:54 -64.864196 0.028674 BFGS: 10 16:50:54 -64.864435 0.028533 BFGS: 11 16:50:55 -64.864561 0.028562 BFGS: 12 16:50:56 -64.864694 0.028621 BFGS: 13 16:50:56 -64.865091 0.028624 BFGS: 14 16:50:56 -64.865994 0.028324 BFGS: 15 16:50:57 -64.867994 0.027179 BFGS: 16 16:50:57 -64.870114 0.025763 BFGS: 17 16:50:57 -64.871950 0.024520 BFGS: 18 16:50:57 -64.873570 0.023214 BFGS: 19 16:50:57 -64.874924 0.021985 BFGS: 20 16:50:58 -64.875953 0.020851 BFGS: 21 16:50:58 -64.876626 0.019710 BFGS: 22 16:50:59 -64.876959 0.018520 BFGS: 23 16:51:00 -64.877092 0.018228 BFGS: 24 16:51:00 -64.877762 0.017040 BFGS: 25 16:51:01 -64.878700 0.015707 BFGS: 26 16:51:02 -64.880038 0.014218 BFGS: 27 16:51:03 -64.881745 0.012562 BFGS: 28 16:51:04 -64.882684 0.011696 BFGS: 29 16:51:04 -64.882874 0.011973 BFGS: 30 16:51:05 -64.882937 0.012315 BFGS: 31 16:51:06 -64.882977 0.012451 BFGS: 32 16:51:06 -64.883115 0.012624 BFGS: 33 16:51:07 -64.883394 0.012571 BFGS: 34 16:51:08 -64.883960 0.011876 BFGS: 35 16:51:09 -64.884696 0.010241 BFGS: 36 16:51:09 -64.885187 0.008694 BFGS: 37 16:51:10 -64.885385 0.007712 BFGS: 38 16:51:10 -64.885420 0.007641 BFGS: 39 16:51:11 -64.885469 0.007641 BFGS: 40 16:51:11 -64.885572 0.007592 BFGS: 41 16:51:12 -64.885815 0.007329 BFGS: 42 16:51:13 -64.886259 0.006533 BFGS: 43 16:51:13 -64.886800 0.006153 BFGS: 44 16:51:14 -64.887124 0.005830 BFGS: 45 16:51:15 -64.887203 0.005673 BFGS: 46 16:51:16 -64.887220 0.005642 BFGS: 47 16:51:16 -64.887242 0.005619 BFGS: 48 16:51:17 -64.887300 0.005571 BFGS: 49 16:51:17 -64.887431 0.005468 BFGS: 50 16:51:18 -64.887688 0.005251 BFGS: 51 16:51:19 -64.888027 0.004958 BFGS: 52 16:51:19 -64.888258 0.004776 BFGS: 53 16:51:20 -64.888320 0.004769 BFGS: 54 16:51:21 -64.888329 0.004793 BFGS: 55 16:51:21 -64.888336 0.004806 BFGS: 56 16:51:21 -64.888357 0.004819 BFGS: 57 16:51:22 -64.888400 0.004803 BFGS: 58 16:51:22 -64.888492 0.004698 BFGS: 59 16:51:22 -64.888619 0.004444 BFGS: 60 16:51:23 -64.888716 0.004140 BFGS: 61 16:51:23 -64.888749 0.004012 BFGS: 62 16:51:23 -64.888756 0.003994 BFGS: 63 16:51:24 -64.888764 0.003987 BFGS: 64 16:51:24 -64.888784 0.003961 BFGS: 65 16:51:25 -64.888828 0.003858 BFGS: 66 16:51:25 -64.888914 0.003656 BFGS: 67 16:51:26 -64.889024 0.003351 BFGS: 68 16:51:26 -64.889099 0.003083 BFGS: 69 16:51:26 -64.889119 0.003015 BFGS: 70 16:51:27 -64.889123 0.003034 BFGS: 71 16:51:27 -64.889126 0.003051 BFGS: 72 16:51:28 -64.889137 0.003057 BFGS: 73 16:51:28 -64.889159 0.003052 BFGS: 74 16:51:29 -64.889205 0.002946 BFGS: 75 16:51:29 -64.889268 0.002682 BFGS: 76 16:51:30 -64.889314 0.002656 BFGS: 77 16:51:30 -64.889328 0.002647 BFGS: 78 16:51:31 -64.889332 0.002646 BFGS: 79 16:51:31 -64.889336 0.002645 BFGS: 80 16:51:31 -64.889347 0.002636 BFGS: 81 16:51:32 -64.889371 0.002599 BFGS: 82 16:51:33 -64.889415 0.002538 BFGS: 83 16:51:33 -64.889469 0.002403 BFGS: 84 16:51:34 -64.889500 0.002349 BFGS: 85 16:51:35 -64.889508 0.002327 BFGS: 86 16:51:35 -64.889510 0.002326 BFGS: 87 16:51:36 -64.889514 0.002324 BFGS: 88 16:51:37 -64.889522 0.002309 BFGS: 89 16:51:37 -64.889539 0.002260 BFGS: 90 16:51:38 -64.889572 0.002166 BFGS: 91 16:51:38 -64.889611 0.001952 BFGS: 92 16:51:38 -64.889634 0.001811 BFGS: 93 16:51:39 -64.889640 0.001820 BFGS: 94 16:51:39 -64.889641 0.001828 BFGS: 95 16:51:40 -64.889643 0.001834 BFGS: 96 16:51:40 -64.889648 0.001833 BFGS: 97 16:51:41 -64.889658 0.001806 BFGS: 98 16:51:41 -64.889675 0.001734 BFGS: 99 16:51:41 -64.889694 0.001611 BFGS: 100 16:51:42 -64.889705 0.001479 BFGS: 101 16:51:42 -64.889707 0.001455 BFGS: 102 16:51:43 -64.889708 0.001457 BFGS: 103 16:51:43 -64.889709 0.001460 BFGS: 104 16:51:44 -64.889713 0.001456 BFGS: 105 16:51:44 -64.889720 0.001429 BFGS: 106 16:51:45 -64.889735 0.001346 BFGS: 107 16:51:45 -64.889754 0.001193 BFGS: 108 16:51:46 -64.889767 0.001051 BFGS: 109 16:51:46 -64.889770 0.001009 BFGS: 110 16:51:46 -64.889771 0.001013 BFGS: 111 16:51:47 -64.889771 0.001018 BFGS: 112 16:51:47 -64.889772 0.001025 BFGS: 113 16:51:47 -64.889774 0.001026 BFGS: 114 16:51:48 -64.889778 0.001005 BFGS: 115 16:51:48 -64.889785 0.000946 BFGS: 116 16:51:48 -64.889789 0.000869 BFGS: 117 16:51:48 -64.889791 0.000830 BFGS: 118 16:51:49 -64.889791 0.000825 BFGS: 119 16:51:49 -64.889791 0.000825 BFGS: 120 16:51:49 -64.889792 0.000824 BFGS: 121 16:51:50 -64.889793 0.000820 BFGS: 122 16:51:50 -64.889796 0.000805 BFGS: 123 16:51:50 -64.889800 0.000772 BFGS: 124 16:51:50 -64.889805 0.000771 BFGS: 125 16:51:50 -64.889807 0.000716 BFGS: 126 16:51:50 -64.889807 0.000719 BFGS: 127 16:51:50 -64.889807 0.000724 BFGS: 128 16:51:51 -64.889808 0.000730 BFGS: 129 16:51:51 -64.889809 0.000735 BFGS: 130 16:51:51 -64.889811 0.000735 BFGS: 131 16:51:52 -64.889815 0.000718 BFGS: 132 16:51:52 -64.889819 0.000677 BFGS: 133 16:51:53 -64.889822 0.000713 BFGS: 134 16:51:53 -64.889822 0.000733 BFGS: 135 16:51:53 -64.889822 0.000738 BFGS: 136 16:51:53 -64.889823 0.000742 BFGS: 137 16:51:53 -64.889823 0.000747 BFGS: 138 16:51:53 -64.889825 0.000752 BFGS: 139 16:51:53 -64.889829 0.000753 BFGS: 140 16:51:54 -64.889836 0.000782 BFGS: 141 16:51:54 -64.889844 0.000756 BFGS: 142 16:51:55 -64.889851 0.000674 BFGS: 143 16:51:55 -64.889852 0.000667 BFGS: 144 16:51:56 -64.889852 0.000670 BFGS: 145 16:51:56 -64.889853 0.000673 BFGS: 146 16:51:56 -64.889855 0.000675 BFGS: 147 16:51:57 -64.889859 0.000669 BFGS: 148 16:51:57 -64.889869 0.000643 BFGS: 149 16:51:58 -64.889888 0.000834 BFGS: 150 16:51:58 -64.889914 0.001144 BFGS: 151 16:51:59 -64.889931 0.001387 BFGS: 152 16:51:59 -64.889937 0.001447 BFGS: 153 16:52:00 -64.889939 0.001377 BFGS: 154 16:52:00 -64.889942 0.001265 BFGS: 155 16:52:01 -64.889948 0.001233 BFGS: 156 16:52:01 -64.889963 0.001191 BFGS: 157 16:52:01 -64.889990 0.001083 BFGS: 158 16:52:02 -64.890020 0.000885 BFGS: 159 16:52:02 -64.890036 0.000638 BFGS: 160 16:52:03 -64.890039 0.000659 BFGS: 161 16:52:03 -64.890040 0.000707 BFGS: 162 16:52:03 -64.890040 0.000724 BFGS: 163 16:52:04 -64.890043 0.000761 BFGS: 164 16:52:04 -64.890048 0.000779 BFGS: 165 16:52:04 -64.890059 0.000820 BFGS: 166 16:52:05 -64.890077 0.000882 BFGS: 167 16:52:05 -64.890094 0.000977 BFGS: 168 16:52:05 -64.890101 0.000905 BFGS: 169 16:52:06 -64.890102 0.000799 BFGS: 170 16:52:06 -64.890103 0.000757 BFGS: 171 16:52:06 -64.890103 0.000719 BFGS: 172 16:52:06 -64.890108 0.000795 BFGS: 173 16:52:07 -64.890114 0.000850 BFGS: 174 16:52:07 -64.890120 0.000815 BFGS: 175 16:52:08 -64.890123 0.000738 BFGS: 176 16:52:08 -64.890123 0.000689 BFGS: 177 16:52:08 -64.890124 0.000661 BFGS: 178 16:52:08 -64.890124 0.000636 BFGS: 179 16:52:08 -64.890125 0.000584 BFGS: 180 16:52:09 -64.890127 0.000513 BFGS: 181 16:52:09 -64.890131 0.000434 BFGS: 182 16:52:09 -64.890137 0.000417 BFGS: 183 16:52:10 -64.890146 0.000405 BFGS: 184 16:52:10 -64.890149 0.000552 BFGS: 185 16:52:10 -64.890150 0.000592 BFGS: 186 16:52:10 -64.890150 0.000608 BFGS: 187 16:52:10 -64.890150 0.000615 BFGS: 188 16:52:11 -64.890150 0.000634 BFGS: 189 16:52:11 -64.890151 0.000654 BFGS: 190 16:52:11 -64.890154 0.000673 BFGS: 191 16:52:12 -64.890159 0.000667 BFGS: 192 16:52:12 -64.890168 0.000598 BFGS: 193 16:52:13 -64.890174 0.000501 BFGS: 194 16:52:13 -64.890180 0.000350 BFGS: 195 16:52:13 -64.890180 0.000361 BFGS: 196 16:52:14 -64.890180 0.000364 BFGS: 197 16:52:14 -64.890180 0.000372 BFGS: 198 16:52:14 -64.890180 0.000382 BFGS: 199 16:52:15 -64.890181 0.000397 BFGS: 200 16:52:15 -64.890185 0.000371 BFGS: 201 16:52:16 -64.890186 0.000428 BFGS: 202 16:52:16 -64.890188 0.000413 BFGS: 203 16:52:17 -64.890191 0.000352 BFGS: 204 16:52:17 -64.890195 0.000211 BFGS: 205 16:52:17 -64.890195 0.000193 BFGS: 206 16:52:18 -64.890195 0.000195 BFGS: 207 16:52:18 -64.890195 0.000202 BFGS: 208 16:52:18 -64.890196 0.000217 BFGS: 209 16:52:19 -64.890196 0.000235 BFGS: 210 16:52:19 -64.890196 0.000262 BFGS: 211 16:52:20 -64.890197 0.000291 BFGS: 212 16:52:20 -64.890199 0.000304 BFGS: 213 16:52:20 -64.890201 0.000260 BFGS: 214 16:52:21 -64.890203 0.000177 BFGS: 215 16:52:21 -64.890204 0.000187 BFGS: 216 16:52:22 -64.890204 0.000175 BFGS: 217 16:52:22 -64.890204 0.000170 BFGS: 218 16:52:22 -64.890204 0.000166 BFGS: 219 16:52:23 -64.890204 0.000153 BFGS: 220 16:52:23 -64.890204 0.000133 BFGS: 221 16:52:23 -64.890205 0.000142 BFGS: 222 16:52:24 -64.890206 0.000153 BFGS: 223 16:52:24 -64.890207 0.000139 BFGS: 224 16:52:25 -64.890207 0.000104 BFGS: 225 16:52:25 -64.890208 0.000080 BFGS: 226 16:52:26 -64.890208 0.000076 BFGS: 227 16:52:26 -64.890208 0.000075 BFGS: 228 16:52:26 -64.890208 0.000073 BFGS: 229 16:52:27 -64.890208 0.000070 BFGS: 230 16:52:27 -64.890208 0.000065 BFGS: 231 16:52:28 -64.890208 0.000057 BFGS: 232 16:52:28 -64.890208 0.000055 BFGS: 233 16:52:28 -64.890209 0.000054 BFGS: 234 16:52:29 -64.890209 0.000037 BFGS: 235 16:52:29 -64.890209 0.000038 BFGS: 236 16:52:30 -64.890209 0.000039 BFGS: 237 16:52:30 -64.890209 0.000040 BFGS: 238 16:52:30 -64.890209 0.000041 BFGS: 239 16:52:31 -64.890209 0.000042 BFGS: 240 16:52:31 -64.890209 0.000044 BFGS: 241 16:52:32 -64.890209 0.000044 BFGS: 242 16:52:32 -64.890209 0.000041 BFGS: 243 16:52:32 -64.890209 0.000033 BFGS: 244 16:52:33 -64.890209 0.000029 BFGS: 245 16:52:33 -64.890209 0.000023 BFGS: 246 16:52:34 -64.890209 0.000020 BFGS: 247 16:52:34 -64.890209 0.000019 BFGS: 248 16:52:34 -64.890209 0.000019 BFGS: 249 16:52:35 -64.890209 0.000018 BFGS: 250 16:52:35 -64.890209 0.000016 BFGS: 251 16:52:36 -64.890209 0.000017 BFGS: 252 16:52:36 -64.890209 0.000017 BFGS: 253 16:52:37 -64.890209 0.000019 BFGS: 254 16:52:37 -64.890209 0.000027 BFGS: 255 16:52:38 -64.890210 0.000042 BFGS: 256 16:52:38 -64.890210 0.000052 BFGS: 257 16:52:38 -64.890210 0.000058 BFGS: 258 16:52:39 -64.890191 0.000265 BFGS: 259 16:52:39 -64.890210 0.000079 BFGS: 260 16:52:40 -64.890210 0.000064 BFGS: 261 16:52:40 -64.890210 0.000057 BFGS: 262 16:52:41 -64.890210 0.000057 BFGS: 263 16:52:41 -64.890210 0.000055 BFGS: 264 16:52:41 -64.890210 0.000053 BFGS: 265 16:52:42 -64.890210 0.000052 BFGS: 266 16:52:42 -64.890210 0.000051 BFGS: 267 16:52:43 -64.890210 0.000050 BFGS: 268 16:52:43 -64.890210 0.000049 BFGS: 269 16:52:43 -64.890210 0.000046 BFGS: 270 16:52:44 -64.890210 0.000044 BFGS: 271 16:52:44 -64.890210 0.000046 BFGS: 272 16:52:45 -64.890211 0.000061 BFGS: 273 16:52:45 -64.890211 0.000069 BFGS: 274 16:52:45 -64.890166 0.000405 BFGS: 275 16:52:45 -64.890212 0.000091 BFGS: 276 16:52:45 -64.890212 0.000090 BFGS: 277 16:52:46 -64.890212 0.000082 BFGS: 278 16:52:46 -64.890212 0.000081 BFGS: 279 16:52:46 -64.890212 0.000082 BFGS: 280 16:52:47 -64.890212 0.000083 BFGS: 281 16:52:47 -64.890212 0.000084 BFGS: 282 16:52:48 -64.890212 0.000086 BFGS: 283 16:52:48 -64.890212 0.000087 BFGS: 284 16:52:48 -64.890213 0.000085 BFGS: 285 16:52:48 -64.890213 0.000075 BFGS: 286 16:52:48 -64.890213 0.000078 BFGS: 287 16:52:48 -64.890213 0.000071 BFGS: 288 16:52:49 -64.890214 0.000042 BFGS: 289 16:52:49 -64.890214 0.000038 BFGS: 290 16:52:50 -64.890214 0.000038 BFGS: 291 16:52:50 -64.890214 0.000038 BFGS: 292 16:52:50 -64.890214 0.000039 BFGS: 293 16:52:51 -64.890214 0.000039 BFGS: 294 16:52:51 -64.890214 0.000040 BFGS: 295 16:52:52 -64.890214 0.000041 BFGS: 296 16:52:52 -64.890214 0.000039 BFGS: 297 16:52:53 -64.890214 0.000032 BFGS: 298 16:52:53 -64.890214 0.000021 BFGS: 299 16:52:53 -64.890214 0.000017 BFGS: 300 16:52:54 -64.890214 0.000018 BFGS: 301 16:52:54 -64.890214 0.000017 BFGS: 302 16:52:55 -64.890214 0.000017 BFGS: 303 16:52:55 -64.890214 0.000016 BFGS: 304 16:52:56 -64.890214 0.000014 BFGS: 305 16:52:56 -64.890214 0.000012 BFGS: 306 16:52:56 -64.890214 0.000012 BFGS: 307 16:52:57 -64.890214 0.000012 BFGS: 308 16:52:57 -64.890214 0.000010 BFGS: 309 16:52:57 -64.890214 0.000008 BFGS: 310 16:52:57 -64.890214 0.000004 BFGS: 311 16:52:58 -64.890214 0.000001 BFGS: 312 16:52:58 -64.890214 0.000000 BFGS: 313 16:52:58 -64.890214 0.000000 Minimization converged after 313 steps. Maximum force component: 6.782612279466886e-09 eV/Angstrom Maximum stress component: 2.5715059806524876e-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 = [[6.36535926e-01 0.00000000e+00 0.00000000e+00] [3.63464074e-01 0.00000000e+00 5.00000000e-01] [1.36535926e-01 5.00000000e-01 1.57535117e-31] [8.63464074e-01 5.00000000e-01 5.00000000e-01] [3.80018048e-01 7.64973623e-01 9.96511844e-01] [6.19981952e-01 2.35026377e-01 4.96511844e-01] [6.19981952e-01 7.64973623e-01 5.03488156e-01] [3.80018048e-01 2.35026377e-01 3.48815644e-03] [8.80018048e-01 2.64973623e-01 9.96511844e-01] [1.19981952e-01 7.35026377e-01 4.96511844e-01] [1.19981952e-01 2.64973623e-01 5.03488156e-01] [8.80018048e-01 7.35026377e-01 3.48815644e-03] [1.22692825e-01 8.97389531e-01 9.58148768e-01] [8.77307175e-01 1.02610469e-01 4.58148768e-01] [8.77307175e-01 8.97389531e-01 5.41851232e-01] [1.22692825e-01 1.02610469e-01 4.18512325e-02] [6.22692825e-01 3.97389531e-01 9.58148768e-01] [3.77307175e-01 6.02610469e-01 4.58148768e-01] [3.77307175e-01 3.97389531e-01 5.41851232e-01] [6.22692825e-01 6.02610469e-01 4.18512325e-02] [3.61388760e-01 7.73757368e-03 8.96542904e-01] [6.38611240e-01 9.92262426e-01 3.96542904e-01] [6.38611240e-01 7.73757368e-03 6.03457096e-01] [3.61388760e-01 9.92262426e-01 1.03457096e-01] [8.61388760e-01 5.07737574e-01 8.96542904e-01] [1.38611240e-01 4.92262426e-01 3.96542904e-01] [1.38611240e-01 5.07737574e-01 6.03457096e-01] [8.61388760e-01 4.92262426e-01 1.03457096e-01] [8.65682757e-01 9.73435297e-01 9.03983346e-01] [1.34317243e-01 2.65647034e-02 4.03983346e-01] [1.34317243e-01 9.73435297e-01 5.96016654e-01] [8.65682757e-01 2.65647034e-02 9.60166542e-02] [3.65682757e-01 4.73435297e-01 9.03983346e-01] [6.34317243e-01 5.26564703e-01 4.03983346e-01] [6.34317243e-01 4.73435297e-01 5.96016654e-01] [3.65682757e-01 5.26564703e-01 9.60166542e-02] [6.20189661e-01 1.80672657e-01 8.73695429e-01] [3.79810339e-01 8.19327343e-01 3.73695429e-01] [3.79810339e-01 1.80672657e-01 6.26304571e-01] [6.20189661e-01 8.19327343e-01 1.26304571e-01] [1.20189661e-01 6.80672657e-01 8.73695429e-01] [8.79810339e-01 3.19327343e-01 3.73695429e-01] [8.79810339e-01 6.80672657e-01 6.26304571e-01] [1.20189661e-01 3.19327343e-01 1.26304571e-01] [6.06724875e-01 7.54660046e-01 9.00023279e-01] [3.93275125e-01 2.45339954e-01 4.00023279e-01] [3.93275125e-01 7.54660046e-01 5.99976721e-01] [6.06724875e-01 2.45339954e-01 9.99767215e-02] [1.06724875e-01 2.54660046e-01 9.00023279e-01] [8.93275125e-01 7.45339954e-01 4.00023279e-01] [8.93275125e-01 2.54660046e-01 5.99976721e-01] [1.06724875e-01 7.45339954e-01 9.99767215e-02] [3.87669251e-01 2.51847174e-01 7.97062483e-01] [6.12330749e-01 7.48152826e-01 2.97062483e-01] [6.12330749e-01 2.51847174e-01 7.02937517e-01] [3.87669251e-01 7.48152826e-01 2.02937517e-01] [8.87669251e-01 7.51847174e-01 7.97062483e-01] [1.12330749e-01 2.48152826e-01 2.97062483e-01] [1.12330749e-01 7.51847174e-01 7.02937517e-01] [8.87669251e-01 2.48152826e-01 2.02937517e-01] [6.27926616e-01 9.49005492e-01 7.85431321e-01] [3.72073384e-01 5.09945079e-02 2.85431321e-01] [3.72073384e-01 9.49005492e-01 7.14568679e-01] [6.27926616e-01 5.09945079e-02 2.14568679e-01] [1.27926616e-01 4.49005492e-01 7.85431321e-01] [8.72073384e-01 5.50994508e-01 2.85431321e-01] [8.72073384e-01 4.49005492e-01 7.14568679e-01] [1.27926616e-01 5.50994508e-01 2.14568679e-01] [3.77494404e-01 7.13890704e-01 8.07925351e-01] [6.22505596e-01 2.86109296e-01 3.07925351e-01] [6.22505596e-01 7.13890704e-01 6.92074649e-01] [3.77494404e-01 2.86109296e-01 1.92074649e-01] [8.77494404e-01 2.13890704e-01 8.07925351e-01] [1.22505596e-01 7.86109296e-01 3.07925351e-01] [1.22505596e-01 2.13890704e-01 6.92074649e-01] [8.77494404e-01 7.86109296e-01 1.92074649e-01] [1.38045863e-01 4.30469945e-03 8.00820920e-01] [8.61954137e-01 9.95695301e-01 3.00820920e-01] [8.61954137e-01 4.30469945e-03 6.99179080e-01] [1.38045863e-01 9.95695301e-01 1.99179080e-01] [6.38045863e-01 5.04304699e-01 8.00820920e-01] [3.61954137e-01 4.95695301e-01 3.00820920e-01] [3.61954137e-01 5.04304699e-01 6.99179080e-01] [6.38045863e-01 4.95695301e-01 1.99179080e-01]] cellpar = Cell([17.541903845197417, 12.360961119536155, 44.49560754581792]) forces = [[ 4.41652758e-09 0.00000000e+00 6.85563384e-32] [-4.41652758e-09 0.00000000e+00 0.00000000e+00] [ 4.41652758e-09 0.00000000e+00 3.42781692e-32] [-4.41652758e-09 0.00000000e+00 0.00000000e+00] [-7.94859884e-11 4.16441105e-09 -1.94349322e-09] [ 7.94859884e-11 -4.16441105e-09 -1.94349322e-09] [ 7.94859884e-11 4.16441105e-09 1.94349322e-09] [-7.94859884e-11 -4.16441105e-09 1.94349322e-09] [-7.94859884e-11 4.16441105e-09 -1.94349322e-09] [ 7.94859884e-11 -4.16441105e-09 -1.94349322e-09] [ 7.94859884e-11 4.16441105e-09 1.94349322e-09] [-7.94859884e-11 -4.16441105e-09 1.94349322e-09] [-1.04797725e-09 7.07737473e-10 2.33656917e-09] [ 1.04797725e-09 -7.07737473e-10 2.33656917e-09] [ 1.04797725e-09 7.07737473e-10 -2.33656917e-09] [-1.04797725e-09 -7.07737473e-10 -2.33656917e-09] [-1.04797725e-09 7.07737473e-10 2.33656917e-09] [ 1.04797725e-09 -7.07737473e-10 2.33656917e-09] [ 1.04797725e-09 7.07737473e-10 -2.33656917e-09] [-1.04797725e-09 -7.07737473e-10 -2.33656917e-09] [-6.44481658e-09 -2.27480644e-09 -3.64736095e-09] [ 6.44481658e-09 2.27480644e-09 -3.64736095e-09] [ 6.44481658e-09 -2.27480644e-09 3.64736095e-09] [-6.44481658e-09 2.27480644e-09 3.64736095e-09] [-6.44481658e-09 -2.27480644e-09 -3.64736095e-09] [ 6.44481658e-09 2.27480644e-09 -3.64736095e-09] [ 6.44481658e-09 -2.27480644e-09 3.64736095e-09] [-6.44481658e-09 2.27480644e-09 3.64736095e-09] [ 2.22305673e-09 1.82187518e-09 2.47347973e-09] [-2.22305673e-09 -1.82187518e-09 2.47347973e-09] [-2.22305673e-09 1.82187518e-09 -2.47347973e-09] [ 2.22305673e-09 -1.82187518e-09 -2.47347973e-09] [ 2.22305673e-09 1.82187518e-09 2.47347973e-09] [-2.22305673e-09 -1.82187518e-09 2.47347973e-09] [-2.22305673e-09 1.82187518e-09 -2.47347973e-09] [ 2.22305673e-09 -1.82187518e-09 -2.47347973e-09] [ 1.81168141e-09 9.67041216e-12 1.86166550e-09] [-1.81168141e-09 -9.67041216e-12 1.86166550e-09] [-1.81168141e-09 9.67041216e-12 -1.86166550e-09] [ 1.81168141e-09 -9.67041216e-12 -1.86166550e-09] [ 1.81168141e-09 9.67041216e-12 1.86166550e-09] [-1.81168141e-09 -9.67041216e-12 1.86166550e-09] [-1.81168141e-09 9.67041216e-12 -1.86166550e-09] [ 1.81168141e-09 -9.67041216e-12 -1.86166550e-09] [ 5.90141764e-10 -1.61553227e-09 1.88817645e-09] [-5.90141764e-10 1.61553227e-09 1.88817645e-09] [-5.90141764e-10 -1.61553227e-09 -1.88817645e-09] [ 5.90141764e-10 1.61553227e-09 -1.88817645e-09] [ 5.90141764e-10 -1.61553227e-09 1.88817645e-09] [-5.90141764e-10 1.61553227e-09 1.88817645e-09] [-5.90141764e-10 -1.61553227e-09 -1.88817645e-09] [ 5.90141764e-10 1.61553227e-09 -1.88817645e-09] [ 4.70780892e-09 -2.17220123e-09 1.11188805e-09] [-4.70780892e-09 2.17220123e-09 1.11188805e-09] [-4.70780892e-09 -2.17220123e-09 -1.11188805e-09] [ 4.70780892e-09 2.17220123e-09 -1.11188805e-09] [ 4.70780892e-09 -2.17220123e-09 1.11188805e-09] [-4.70780892e-09 2.17220123e-09 1.11188805e-09] [-4.70780892e-09 -2.17220123e-09 -1.11188805e-09] [ 4.70780892e-09 2.17220123e-09 -1.11188805e-09] [ 5.02316652e-09 7.02738426e-10 -6.06486563e-10] [-5.02316652e-09 -7.02738426e-10 -6.06486563e-10] [-5.02316652e-09 7.02738426e-10 6.06486563e-10] [ 5.02316652e-09 -7.02738426e-10 6.06486563e-10] [ 5.02316652e-09 7.02738426e-10 -6.06486563e-10] [-5.02316652e-09 -7.02738426e-10 -6.06486563e-10] [-5.02316652e-09 7.02738426e-10 6.06486563e-10] [ 5.02316652e-09 -7.02738426e-10 6.06486563e-10] [ 1.61873602e-09 1.66957961e-09 -1.79967870e-09] [-1.61873602e-09 -1.66957961e-09 -1.79967870e-09] [-1.61873602e-09 1.66957961e-09 1.79967870e-09] [ 1.61873602e-09 -1.66957961e-09 1.79967870e-09] [ 1.61873602e-09 1.66957961e-09 -1.79967870e-09] [-1.61873602e-09 -1.66957961e-09 -1.79967870e-09] [-1.61873602e-09 1.66957961e-09 1.79967870e-09] [ 1.61873602e-09 -1.66957961e-09 1.79967870e-09] [-6.78261228e-09 3.60725280e-09 1.53355651e-09] [ 6.78261228e-09 -3.60725280e-09 1.53355651e-09] [ 6.78261228e-09 3.60725280e-09 -1.53355651e-09] [-6.78261228e-09 -3.60725280e-09 -1.53355651e-09] [-6.78261228e-09 3.60725280e-09 1.53355651e-09] [ 6.78261228e-09 -3.60725280e-09 1.53355651e-09] [ 6.78261228e-09 3.60725280e-09 -1.53355651e-09] [-6.78261228e-09 -3.60725280e-09 -1.53355651e-09]] stress = [-2.31422898e-11 -2.57150598e-11 -1.14117586e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7725025521135945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0