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 09:41:21 -64.835117 0.034224 BFGS: 1 09:41:21 -64.835285 0.034228 BFGS: 2 09:41:21 -64.846367 0.034576 BFGS: 3 09:41:22 -64.847596 0.034697 BFGS: 4 09:41:22 -64.847724 0.034680 BFGS: 5 09:41:22 -64.850915 0.034004 BFGS: 6 09:41:22 -64.854244 0.033166 BFGS: 7 09:41:22 -64.857974 0.031982 BFGS: 8 09:41:22 -64.861678 0.030487 BFGS: 9 09:41:23 -64.864196 0.028674 BFGS: 10 09:41:23 -64.864435 0.028533 BFGS: 11 09:41:23 -64.864561 0.028562 BFGS: 12 09:41:23 -64.864694 0.028621 BFGS: 13 09:41:24 -64.865091 0.028624 BFGS: 14 09:41:24 -64.865994 0.028324 BFGS: 15 09:41:24 -64.867994 0.027179 BFGS: 16 09:41:24 -64.870114 0.025763 BFGS: 17 09:41:24 -64.871950 0.024520 BFGS: 18 09:41:25 -64.873570 0.023214 BFGS: 19 09:41:25 -64.874924 0.021985 BFGS: 20 09:41:26 -64.875953 0.020851 BFGS: 21 09:41:26 -64.876626 0.019710 BFGS: 22 09:41:27 -64.876959 0.018520 BFGS: 23 09:41:28 -64.877092 0.018228 BFGS: 24 09:41:28 -64.877762 0.017040 BFGS: 25 09:41:29 -64.878700 0.015707 BFGS: 26 09:41:29 -64.880038 0.014218 BFGS: 27 09:41:29 -64.881745 0.012562 BFGS: 28 09:41:29 -64.882684 0.011696 BFGS: 29 09:41:30 -64.882874 0.011973 BFGS: 30 09:41:30 -64.882937 0.012315 BFGS: 31 09:41:30 -64.882977 0.012451 BFGS: 32 09:41:31 -64.883115 0.012624 BFGS: 33 09:41:31 -64.883394 0.012571 BFGS: 34 09:41:32 -64.883960 0.011876 BFGS: 35 09:41:32 -64.884696 0.010241 BFGS: 36 09:41:33 -64.885187 0.008694 BFGS: 37 09:41:33 -64.885385 0.007712 BFGS: 38 09:41:34 -64.885420 0.007641 BFGS: 39 09:41:34 -64.885469 0.007641 BFGS: 40 09:41:35 -64.885572 0.007592 BFGS: 41 09:41:35 -64.885815 0.007329 BFGS: 42 09:41:35 -64.886259 0.006533 BFGS: 43 09:41:36 -64.886800 0.006153 BFGS: 44 09:41:36 -64.887124 0.005830 BFGS: 45 09:41:36 -64.887203 0.005673 BFGS: 46 09:41:36 -64.887220 0.005642 BFGS: 47 09:41:36 -64.887242 0.005619 BFGS: 48 09:41:36 -64.887300 0.005571 BFGS: 49 09:41:37 -64.887431 0.005468 BFGS: 50 09:41:37 -64.887688 0.005251 BFGS: 51 09:41:37 -64.888027 0.004958 BFGS: 52 09:41:38 -64.888258 0.004776 BFGS: 53 09:41:39 -64.888320 0.004769 BFGS: 54 09:41:39 -64.888329 0.004793 BFGS: 55 09:41:39 -64.888336 0.004806 BFGS: 56 09:41:39 -64.888357 0.004819 BFGS: 57 09:41:39 -64.888400 0.004803 BFGS: 58 09:41:39 -64.888492 0.004698 BFGS: 59 09:41:40 -64.888619 0.004444 BFGS: 60 09:41:40 -64.888716 0.004140 BFGS: 61 09:41:40 -64.888749 0.004012 BFGS: 62 09:41:40 -64.888756 0.003994 BFGS: 63 09:41:40 -64.888764 0.003987 BFGS: 64 09:41:40 -64.888784 0.003961 BFGS: 65 09:41:40 -64.888828 0.003858 BFGS: 66 09:41:41 -64.888914 0.003656 BFGS: 67 09:41:41 -64.889024 0.003351 BFGS: 68 09:41:41 -64.889099 0.003083 BFGS: 69 09:41:41 -64.889119 0.003015 BFGS: 70 09:41:42 -64.889123 0.003034 BFGS: 71 09:41:42 -64.889126 0.003051 BFGS: 72 09:41:43 -64.889137 0.003057 BFGS: 73 09:41:44 -64.889159 0.003052 BFGS: 74 09:41:44 -64.889205 0.002946 BFGS: 75 09:41:45 -64.889268 0.002682 BFGS: 76 09:41:45 -64.889314 0.002656 BFGS: 77 09:41:46 -64.889328 0.002647 BFGS: 78 09:41:47 -64.889332 0.002646 BFGS: 79 09:41:48 -64.889336 0.002645 BFGS: 80 09:41:48 -64.889347 0.002636 BFGS: 81 09:41:49 -64.889371 0.002599 BFGS: 82 09:41:50 -64.889415 0.002538 BFGS: 83 09:41:51 -64.889469 0.002403 BFGS: 84 09:41:51 -64.889500 0.002349 BFGS: 85 09:41:51 -64.889508 0.002327 BFGS: 86 09:41:51 -64.889510 0.002326 BFGS: 87 09:41:52 -64.889514 0.002324 BFGS: 88 09:41:52 -64.889522 0.002309 BFGS: 89 09:41:52 -64.889539 0.002260 BFGS: 90 09:41:53 -64.889572 0.002166 BFGS: 91 09:41:53 -64.889611 0.001952 BFGS: 92 09:41:53 -64.889634 0.001811 BFGS: 93 09:41:53 -64.889640 0.001820 BFGS: 94 09:41:53 -64.889641 0.001828 BFGS: 95 09:41:53 -64.889643 0.001834 BFGS: 96 09:41:53 -64.889648 0.001833 BFGS: 97 09:41:54 -64.889658 0.001806 BFGS: 98 09:41:54 -64.889675 0.001734 BFGS: 99 09:41:54 -64.889694 0.001611 BFGS: 100 09:41:54 -64.889705 0.001479 BFGS: 101 09:41:54 -64.889707 0.001455 BFGS: 102 09:41:54 -64.889708 0.001457 BFGS: 103 09:41:54 -64.889709 0.001460 BFGS: 104 09:41:55 -64.889713 0.001456 BFGS: 105 09:41:55 -64.889720 0.001429 BFGS: 106 09:41:55 -64.889735 0.001346 BFGS: 107 09:41:55 -64.889754 0.001193 BFGS: 108 09:41:56 -64.889767 0.001051 BFGS: 109 09:41:56 -64.889770 0.001009 BFGS: 110 09:41:56 -64.889771 0.001013 BFGS: 111 09:41:56 -64.889771 0.001018 BFGS: 112 09:41:56 -64.889772 0.001025 BFGS: 113 09:41:57 -64.889774 0.001026 BFGS: 114 09:41:57 -64.889778 0.001005 BFGS: 115 09:41:57 -64.889785 0.000946 BFGS: 116 09:41:57 -64.889789 0.000869 BFGS: 117 09:41:58 -64.889791 0.000830 BFGS: 118 09:41:58 -64.889791 0.000825 BFGS: 119 09:41:58 -64.889791 0.000825 BFGS: 120 09:41:58 -64.889792 0.000824 BFGS: 121 09:41:58 -64.889793 0.000820 BFGS: 122 09:41:58 -64.889796 0.000805 BFGS: 123 09:41:58 -64.889800 0.000772 BFGS: 124 09:41:58 -64.889805 0.000771 BFGS: 125 09:41:58 -64.889807 0.000716 BFGS: 126 09:41:58 -64.889807 0.000719 BFGS: 127 09:41:58 -64.889807 0.000724 BFGS: 128 09:41:58 -64.889808 0.000730 BFGS: 129 09:41:58 -64.889809 0.000735 BFGS: 130 09:41:58 -64.889811 0.000735 BFGS: 131 09:41:58 -64.889815 0.000718 BFGS: 132 09:41:58 -64.889819 0.000677 BFGS: 133 09:41:58 -64.889822 0.000713 BFGS: 134 09:41:59 -64.889822 0.000733 BFGS: 135 09:41:59 -64.889822 0.000738 BFGS: 136 09:41:59 -64.889823 0.000742 BFGS: 137 09:41:59 -64.889823 0.000747 BFGS: 138 09:41:59 -64.889825 0.000752 BFGS: 139 09:41:59 -64.889829 0.000753 BFGS: 140 09:41:59 -64.889836 0.000782 BFGS: 141 09:41:59 -64.889844 0.000756 BFGS: 142 09:41:59 -64.889851 0.000674 BFGS: 143 09:41:59 -64.889852 0.000667 BFGS: 144 09:41:59 -64.889852 0.000670 BFGS: 145 09:41:59 -64.889853 0.000673 BFGS: 146 09:41:59 -64.889855 0.000675 BFGS: 147 09:41:59 -64.889859 0.000669 BFGS: 148 09:42:00 -64.889869 0.000643 BFGS: 149 09:42:00 -64.889888 0.000834 BFGS: 150 09:42:00 -64.889914 0.001144 BFGS: 151 09:42:00 -64.889931 0.001387 BFGS: 152 09:42:00 -64.889937 0.001447 BFGS: 153 09:42:00 -64.889939 0.001377 BFGS: 154 09:42:00 -64.889942 0.001265 BFGS: 155 09:42:00 -64.889948 0.001233 BFGS: 156 09:42:00 -64.889963 0.001191 BFGS: 157 09:42:00 -64.889990 0.001083 BFGS: 158 09:42:00 -64.890020 0.000885 BFGS: 159 09:42:00 -64.890036 0.000638 BFGS: 160 09:42:00 -64.890039 0.000659 BFGS: 161 09:42:00 -64.890040 0.000707 BFGS: 162 09:42:00 -64.890040 0.000724 BFGS: 163 09:42:00 -64.890043 0.000761 BFGS: 164 09:42:00 -64.890048 0.000779 BFGS: 165 09:42:00 -64.890059 0.000820 BFGS: 166 09:42:00 -64.890077 0.000882 BFGS: 167 09:42:00 -64.890094 0.000977 BFGS: 168 09:42:01 -64.890101 0.000905 BFGS: 169 09:42:01 -64.890102 0.000799 BFGS: 170 09:42:01 -64.890103 0.000757 BFGS: 171 09:42:01 -64.890103 0.000719 BFGS: 172 09:42:01 -64.890108 0.000795 BFGS: 173 09:42:01 -64.890114 0.000850 BFGS: 174 09:42:01 -64.890120 0.000815 BFGS: 175 09:42:01 -64.890123 0.000738 BFGS: 176 09:42:01 -64.890123 0.000689 BFGS: 177 09:42:01 -64.890124 0.000661 BFGS: 178 09:42:01 -64.890124 0.000636 BFGS: 179 09:42:01 -64.890125 0.000584 BFGS: 180 09:42:01 -64.890127 0.000513 BFGS: 181 09:42:01 -64.890131 0.000434 BFGS: 182 09:42:01 -64.890137 0.000417 BFGS: 183 09:42:01 -64.890146 0.000405 BFGS: 184 09:42:01 -64.890149 0.000552 BFGS: 185 09:42:01 -64.890150 0.000592 BFGS: 186 09:42:02 -64.890150 0.000608 BFGS: 187 09:42:02 -64.890150 0.000615 BFGS: 188 09:42:02 -64.890150 0.000634 BFGS: 189 09:42:02 -64.890151 0.000654 BFGS: 190 09:42:02 -64.890154 0.000673 BFGS: 191 09:42:02 -64.890159 0.000667 BFGS: 192 09:42:02 -64.890168 0.000598 BFGS: 193 09:42:02 -64.890174 0.000501 BFGS: 194 09:42:02 -64.890180 0.000350 BFGS: 195 09:42:02 -64.890180 0.000361 BFGS: 196 09:42:02 -64.890180 0.000364 BFGS: 197 09:42:02 -64.890180 0.000372 BFGS: 198 09:42:02 -64.890180 0.000382 BFGS: 199 09:42:02 -64.890181 0.000397 BFGS: 200 09:42:02 -64.890185 0.000371 BFGS: 201 09:42:03 -64.890186 0.000428 BFGS: 202 09:42:03 -64.890188 0.000413 BFGS: 203 09:42:03 -64.890191 0.000352 BFGS: 204 09:42:03 -64.890195 0.000211 BFGS: 205 09:42:03 -64.890195 0.000193 BFGS: 206 09:42:03 -64.890195 0.000195 BFGS: 207 09:42:03 -64.890195 0.000202 BFGS: 208 09:42:03 -64.890196 0.000217 BFGS: 209 09:42:03 -64.890196 0.000235 BFGS: 210 09:42:03 -64.890196 0.000262 BFGS: 211 09:42:03 -64.890197 0.000291 BFGS: 212 09:42:03 -64.890199 0.000304 BFGS: 213 09:42:03 -64.890201 0.000260 BFGS: 214 09:42:03 -64.890203 0.000177 BFGS: 215 09:42:03 -64.890204 0.000187 BFGS: 216 09:42:03 -64.890204 0.000175 BFGS: 217 09:42:03 -64.890204 0.000170 BFGS: 218 09:42:03 -64.890204 0.000166 BFGS: 219 09:42:04 -64.890204 0.000153 BFGS: 220 09:42:04 -64.890204 0.000133 BFGS: 221 09:42:04 -64.890205 0.000142 BFGS: 222 09:42:04 -64.890206 0.000153 BFGS: 223 09:42:04 -64.890207 0.000139 BFGS: 224 09:42:04 -64.890207 0.000104 BFGS: 225 09:42:04 -64.890208 0.000080 BFGS: 226 09:42:04 -64.890208 0.000076 BFGS: 227 09:42:04 -64.890208 0.000075 BFGS: 228 09:42:04 -64.890208 0.000073 BFGS: 229 09:42:04 -64.890208 0.000070 BFGS: 230 09:42:04 -64.890208 0.000065 BFGS: 231 09:42:04 -64.890208 0.000057 BFGS: 232 09:42:04 -64.890208 0.000055 BFGS: 233 09:42:04 -64.890209 0.000054 BFGS: 234 09:42:04 -64.890209 0.000037 BFGS: 235 09:42:04 -64.890209 0.000038 BFGS: 236 09:42:04 -64.890209 0.000039 BFGS: 237 09:42:04 -64.890209 0.000040 BFGS: 238 09:42:04 -64.890209 0.000041 BFGS: 239 09:42:04 -64.890209 0.000042 BFGS: 240 09:42:04 -64.890209 0.000044 BFGS: 241 09:42:04 -64.890209 0.000044 BFGS: 242 09:42:05 -64.890209 0.000041 BFGS: 243 09:42:05 -64.890209 0.000033 BFGS: 244 09:42:05 -64.890209 0.000029 BFGS: 245 09:42:05 -64.890209 0.000023 BFGS: 246 09:42:05 -64.890209 0.000020 BFGS: 247 09:42:05 -64.890209 0.000019 BFGS: 248 09:42:05 -64.890209 0.000019 BFGS: 249 09:42:05 -64.890209 0.000018 BFGS: 250 09:42:05 -64.890209 0.000016 BFGS: 251 09:42:05 -64.890209 0.000017 BFGS: 252 09:42:05 -64.890209 0.000017 BFGS: 253 09:42:05 -64.890209 0.000019 BFGS: 254 09:42:05 -64.890209 0.000027 BFGS: 255 09:42:05 -64.890210 0.000042 BFGS: 256 09:42:05 -64.890210 0.000052 BFGS: 257 09:42:05 -64.890210 0.000058 BFGS: 258 09:42:05 -64.890191 0.000265 BFGS: 259 09:42:05 -64.890210 0.000079 BFGS: 260 09:42:05 -64.890210 0.000064 BFGS: 261 09:42:05 -64.890210 0.000057 BFGS: 262 09:42:05 -64.890210 0.000057 BFGS: 263 09:42:05 -64.890210 0.000055 BFGS: 264 09:42:05 -64.890210 0.000053 BFGS: 265 09:42:06 -64.890210 0.000052 BFGS: 266 09:42:06 -64.890210 0.000051 BFGS: 267 09:42:06 -64.890210 0.000050 BFGS: 268 09:42:06 -64.890210 0.000049 BFGS: 269 09:42:06 -64.890210 0.000046 BFGS: 270 09:42:06 -64.890210 0.000044 BFGS: 271 09:42:06 -64.890210 0.000046 BFGS: 272 09:42:06 -64.890211 0.000061 BFGS: 273 09:42:06 -64.890211 0.000069 BFGS: 274 09:42:06 -64.890166 0.000405 BFGS: 275 09:42:06 -64.890212 0.000091 BFGS: 276 09:42:06 -64.890212 0.000090 BFGS: 277 09:42:06 -64.890212 0.000082 BFGS: 278 09:42:06 -64.890212 0.000081 BFGS: 279 09:42:06 -64.890212 0.000082 BFGS: 280 09:42:06 -64.890212 0.000083 BFGS: 281 09:42:06 -64.890212 0.000084 BFGS: 282 09:42:06 -64.890212 0.000086 BFGS: 283 09:42:06 -64.890212 0.000087 BFGS: 284 09:42:06 -64.890213 0.000085 BFGS: 285 09:42:06 -64.890213 0.000075 BFGS: 286 09:42:06 -64.890213 0.000078 BFGS: 287 09:42:06 -64.890213 0.000071 BFGS: 288 09:42:06 -64.890214 0.000042 BFGS: 289 09:42:06 -64.890214 0.000038 BFGS: 290 09:42:06 -64.890214 0.000038 BFGS: 291 09:42:07 -64.890214 0.000038 BFGS: 292 09:42:07 -64.890214 0.000039 BFGS: 293 09:42:07 -64.890214 0.000039 BFGS: 294 09:42:07 -64.890214 0.000040 BFGS: 295 09:42:07 -64.890214 0.000041 BFGS: 296 09:42:07 -64.890214 0.000039 BFGS: 297 09:42:07 -64.890214 0.000032 BFGS: 298 09:42:07 -64.890214 0.000021 BFGS: 299 09:42:07 -64.890214 0.000017 BFGS: 300 09:42:07 -64.890214 0.000018 BFGS: 301 09:42:07 -64.890214 0.000017 BFGS: 302 09:42:07 -64.890214 0.000017 BFGS: 303 09:42:07 -64.890214 0.000016 BFGS: 304 09:42:07 -64.890214 0.000014 BFGS: 305 09:42:07 -64.890214 0.000012 BFGS: 306 09:42:07 -64.890214 0.000012 BFGS: 307 09:42:07 -64.890214 0.000012 BFGS: 308 09:42:07 -64.890214 0.000010 BFGS: 309 09:42:07 -64.890214 0.000008 BFGS: 310 09:42:07 -64.890214 0.000004 BFGS: 311 09:42:07 -64.890214 0.000001 BFGS: 312 09:42:07 -64.890214 0.000000 BFGS: 313 09:42:07 -64.890214 0.000000 Minimization converged after 313 steps. Maximum force component: 6.782635000924631e-09 eV/Angstrom Maximum stress component: 2.571513134587498e-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 5.24949339e-32] [3.63464074e-01 7.36652922e-35 5.00000000e-01] [1.36535926e-01 5.00000000e-01 0.00000000e+00] [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, 12.360961119535935, 44.495607545818466]) forces = [[ 4.41654767e-09 0.00000000e+00 -5.48450707e-31] [-4.41654767e-09 0.00000000e+00 -5.48450707e-31] [ 4.41654767e-09 0.00000000e+00 5.48450707e-31] [-4.41654767e-09 0.00000000e+00 8.22676060e-31] [-7.94843255e-11 4.16442858e-09 -1.94349486e-09] [ 7.94843255e-11 -4.16442858e-09 -1.94349486e-09] [ 7.94843255e-11 4.16442858e-09 1.94349486e-09] [-7.94843255e-11 -4.16442858e-09 1.94349486e-09] [-7.94843255e-11 4.16442858e-09 -1.94349486e-09] [ 7.94843255e-11 -4.16442858e-09 -1.94349486e-09] [ 7.94843255e-11 4.16442858e-09 1.94349486e-09] [-7.94843255e-11 -4.16442858e-09 1.94349486e-09] [-1.04798353e-09 7.07738298e-10 2.33657841e-09] [ 1.04798353e-09 -7.07738298e-10 2.33657841e-09] [ 1.04798353e-09 7.07738298e-10 -2.33657841e-09] [-1.04798353e-09 -7.07738298e-10 -2.33657841e-09] [-1.04798353e-09 7.07738298e-10 2.33657841e-09] [ 1.04798353e-09 -7.07738298e-10 2.33657841e-09] [ 1.04798353e-09 7.07738298e-10 -2.33657841e-09] [-1.04798353e-09 -7.07738298e-10 -2.33657841e-09] [-6.44483817e-09 -2.27481206e-09 -3.64737118e-09] [ 6.44483817e-09 2.27481206e-09 -3.64737118e-09] [ 6.44483817e-09 -2.27481206e-09 3.64737118e-09] [-6.44483817e-09 2.27481206e-09 3.64737118e-09] [-6.44483817e-09 -2.27481206e-09 -3.64737118e-09] [ 6.44483817e-09 2.27481206e-09 -3.64737118e-09] [ 6.44483817e-09 -2.27481206e-09 3.64737118e-09] [-6.44483817e-09 2.27481206e-09 3.64737118e-09] [ 2.22306369e-09 1.82188207e-09 2.47348653e-09] [-2.22306369e-09 -1.82188207e-09 2.47348653e-09] [-2.22306369e-09 1.82188207e-09 -2.47348653e-09] [ 2.22306369e-09 -1.82188207e-09 -2.47348653e-09] [ 2.22306369e-09 1.82188207e-09 2.47348653e-09] [-2.22306369e-09 -1.82188207e-09 2.47348653e-09] [-2.22306369e-09 1.82188207e-09 -2.47348653e-09] [ 2.22306369e-09 -1.82188207e-09 -2.47348653e-09] [ 1.81168495e-09 9.66960254e-12 1.86167135e-09] [-1.81168495e-09 -9.66960254e-12 1.86167135e-09] [-1.81168495e-09 9.66960254e-12 -1.86167135e-09] [ 1.81168495e-09 -9.66960254e-12 -1.86167135e-09] [ 1.81168495e-09 9.66960254e-12 1.86167135e-09] [-1.81168495e-09 -9.66960254e-12 1.86167135e-09] [-1.81168495e-09 9.66960254e-12 -1.86167135e-09] [ 1.81168495e-09 -9.66960254e-12 -1.86167135e-09] [ 5.90145371e-10 -1.61553556e-09 1.88818393e-09] [-5.90145371e-10 1.61553556e-09 1.88818393e-09] [-5.90145371e-10 -1.61553556e-09 -1.88818393e-09] [ 5.90145371e-10 1.61553556e-09 -1.88818393e-09] [ 5.90145371e-10 -1.61553556e-09 1.88818393e-09] [-5.90145371e-10 1.61553556e-09 1.88818393e-09] [-5.90145371e-10 -1.61553556e-09 -1.88818393e-09] [ 5.90145371e-10 1.61553556e-09 -1.88818393e-09] [ 4.70782243e-09 -2.17220799e-09 1.11189170e-09] [-4.70782243e-09 2.17220799e-09 1.11189170e-09] [-4.70782243e-09 -2.17220799e-09 -1.11189170e-09] [ 4.70782243e-09 2.17220799e-09 -1.11189170e-09] [ 4.70782243e-09 -2.17220799e-09 1.11189170e-09] [-4.70782243e-09 2.17220799e-09 1.11189170e-09] [-4.70782243e-09 -2.17220799e-09 -1.11189170e-09] [ 4.70782243e-09 2.17220799e-09 -1.11189170e-09] [ 5.02318352e-09 7.02738708e-10 -6.06486371e-10] [-5.02318352e-09 -7.02738708e-10 -6.06486371e-10] [-5.02318352e-09 7.02738708e-10 6.06486371e-10] [ 5.02318352e-09 -7.02738708e-10 6.06486371e-10] [ 5.02318352e-09 7.02738708e-10 -6.06486371e-10] [-5.02318352e-09 -7.02738708e-10 -6.06486371e-10] [-5.02318352e-09 7.02738708e-10 6.06486371e-10] [ 5.02318352e-09 -7.02738708e-10 6.06486371e-10] [ 1.61874131e-09 1.66958533e-09 -1.79968378e-09] [-1.61874131e-09 -1.66958533e-09 -1.79968378e-09] [-1.61874131e-09 1.66958533e-09 1.79968378e-09] [ 1.61874131e-09 -1.66958533e-09 1.79968378e-09] [ 1.61874131e-09 1.66958533e-09 -1.79968378e-09] [-1.61874131e-09 -1.66958533e-09 -1.79968378e-09] [-1.61874131e-09 1.66958533e-09 1.79968378e-09] [ 1.61874131e-09 -1.66958533e-09 1.79968378e-09] [-6.78263500e-09 3.60726325e-09 1.53356086e-09] [ 6.78263500e-09 -3.60726325e-09 1.53356086e-09] [ 6.78263500e-09 3.60726325e-09 -1.53356086e-09] [-6.78263500e-09 -3.60726325e-09 -1.53356086e-09] [-6.78263500e-09 3.60726325e-09 1.53356086e-09] [ 6.78263500e-09 -3.60726325e-09 1.53356086e-09] [ 6.78263500e-09 3.60726325e-09 -1.53356086e-09] [-6.78263500e-09 -3.60726325e-09 -1.53356086e-09]] stress = [-2.31423505e-11 -2.57151313e-11 -1.14117645e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7725025521135942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0