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: EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000 ==== 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 16:51:07 -64.280416 0.070034 BFGS: 1 16:51:08 -64.281379 0.069960 BFGS: 2 16:51:08 -64.323707 0.066008 BFGS: 3 16:51:08 -64.354606 0.061590 BFGS: 4 16:51:09 -64.373984 0.056696 BFGS: 5 16:51:09 -64.382274 0.066305 BFGS: 6 16:51:10 -64.383605 0.071643 BFGS: 7 16:51:10 -64.387332 0.079641 BFGS: 8 16:51:11 -64.395948 0.087874 BFGS: 9 16:51:11 -64.407574 0.089154 BFGS: 10 16:51:12 -64.422433 0.083690 BFGS: 11 16:51:12 -64.439672 0.071144 BFGS: 12 16:51:12 -64.457291 0.050232 BFGS: 13 16:51:12 -64.470983 0.025125 BFGS: 14 16:51:12 -64.473387 0.025687 BFGS: 15 16:51:13 -64.473956 0.024987 BFGS: 16 16:51:13 -64.474711 0.023526 BFGS: 17 16:51:13 -64.475585 0.022153 BFGS: 18 16:51:13 -64.478159 0.023636 BFGS: 19 16:51:13 -64.483178 0.024448 BFGS: 20 16:51:13 -64.491574 0.021931 BFGS: 21 16:51:14 -64.497166 0.017828 BFGS: 22 16:51:14 -64.501009 0.015805 BFGS: 23 16:51:14 -64.503187 0.017716 BFGS: 24 16:51:14 -64.503640 0.018072 BFGS: 25 16:51:14 -64.503768 0.017811 BFGS: 26 16:51:14 -64.504532 0.015989 BFGS: 27 16:51:15 -64.505728 0.013334 BFGS: 28 16:51:15 -64.508299 0.008245 BFGS: 29 16:51:15 -64.511211 0.011470 BFGS: 30 16:51:15 -64.512940 0.012022 BFGS: 31 16:51:15 -64.513321 0.009687 BFGS: 32 16:51:15 -64.513371 0.008523 BFGS: 33 16:51:16 -64.513409 0.007845 BFGS: 34 16:51:16 -64.513531 0.006313 BFGS: 35 16:51:16 -64.513791 0.005088 BFGS: 36 16:51:17 -64.514335 0.005263 BFGS: 37 16:51:17 -64.515093 0.004894 BFGS: 38 16:51:17 -64.515666 0.003406 BFGS: 39 16:51:17 -64.515837 0.002206 BFGS: 40 16:51:17 -64.515856 0.002157 BFGS: 41 16:51:18 -64.515859 0.002183 BFGS: 42 16:51:18 -64.515867 0.002215 BFGS: 43 16:51:18 -64.515885 0.002256 BFGS: 44 16:51:18 -64.515927 0.002305 BFGS: 45 16:51:18 -64.516005 0.002330 BFGS: 46 16:51:18 -64.516098 0.002280 BFGS: 47 16:51:18 -64.516152 0.002171 BFGS: 48 16:51:18 -64.516164 0.002104 BFGS: 49 16:51:19 -64.516167 0.002088 BFGS: 50 16:51:19 -64.516169 0.002078 BFGS: 51 16:51:19 -64.516177 0.002061 BFGS: 52 16:51:19 -64.516194 0.002037 BFGS: 53 16:51:19 -64.516232 0.002008 BFGS: 54 16:51:19 -64.516296 0.001986 BFGS: 55 16:51:19 -64.516361 0.001999 BFGS: 56 16:51:20 -64.516392 0.002035 BFGS: 57 16:51:20 -64.516398 0.002057 BFGS: 58 16:51:20 -64.516400 0.002064 BFGS: 59 16:51:20 -64.516405 0.002070 BFGS: 60 16:51:20 -64.516417 0.002071 BFGS: 61 16:51:20 -64.516445 0.002053 BFGS: 62 16:51:20 -64.516495 0.001989 BFGS: 63 16:51:20 -64.516555 0.001939 BFGS: 64 16:51:20 -64.516590 0.002026 BFGS: 65 16:51:20 -64.516598 0.001739 BFGS: 66 16:51:21 -64.516600 0.001731 BFGS: 67 16:51:21 -64.516603 0.001729 BFGS: 68 16:51:21 -64.516611 0.001718 BFGS: 69 16:51:21 -64.516628 0.001678 BFGS: 70 16:51:21 -64.516666 0.001565 BFGS: 71 16:51:21 -64.516728 0.002108 BFGS: 72 16:51:21 -64.516788 0.002259 BFGS: 73 16:51:21 -64.516814 0.001748 BFGS: 74 16:51:21 -64.516819 0.001343 BFGS: 75 16:51:21 -64.516820 0.001198 BFGS: 76 16:51:21 -64.516823 0.001107 BFGS: 77 16:51:22 -64.516831 0.001099 BFGS: 78 16:51:22 -64.516849 0.001280 BFGS: 79 16:51:22 -64.516886 0.001704 BFGS: 80 16:51:22 -64.516939 0.001884 BFGS: 81 16:51:22 -64.516982 0.001676 BFGS: 82 16:51:22 -64.516996 0.001789 BFGS: 83 16:51:22 -64.516998 0.001793 BFGS: 84 16:51:22 -64.516999 0.001785 BFGS: 85 16:51:22 -64.517001 0.001769 BFGS: 86 16:51:22 -64.517007 0.001749 BFGS: 87 16:51:22 -64.517021 0.001727 BFGS: 88 16:51:22 -64.517047 0.001723 BFGS: 89 16:51:22 -64.517077 0.001763 BFGS: 90 16:51:22 -64.517094 0.001829 BFGS: 91 16:51:22 -64.517098 0.001864 BFGS: 92 16:51:23 -64.517099 0.001870 BFGS: 93 16:51:23 -64.517099 0.001873 BFGS: 94 16:51:23 -64.517102 0.001876 BFGS: 95 16:51:23 -64.517107 0.001874 BFGS: 96 16:51:23 -64.517118 0.001857 BFGS: 97 16:51:23 -64.517136 0.001814 BFGS: 98 16:51:23 -64.517153 0.001752 BFGS: 99 16:51:23 -64.517160 0.001715 BFGS: 100 16:51:23 -64.517161 0.001708 BFGS: 101 16:51:23 -64.517162 0.001708 BFGS: 102 16:51:23 -64.517163 0.001703 BFGS: 103 16:51:23 -64.517165 0.001686 BFGS: 104 16:51:23 -64.517172 0.001634 BFGS: 105 16:51:23 -64.517185 0.001508 BFGS: 106 16:51:23 -64.517204 0.001288 BFGS: 107 16:51:23 -64.517220 0.001080 BFGS: 108 16:51:24 -64.517225 0.001016 BFGS: 109 16:51:24 -64.517226 0.001030 BFGS: 110 16:51:24 -64.517226 0.001042 BFGS: 111 16:51:24 -64.517228 0.001062 BFGS: 112 16:51:24 -64.517231 0.001076 BFGS: 113 16:51:24 -64.517237 0.001061 BFGS: 114 16:51:24 -64.517249 0.000962 BFGS: 115 16:51:24 -64.517264 0.000952 BFGS: 116 16:51:24 -64.517272 0.001022 BFGS: 117 16:51:24 -64.517274 0.001049 BFGS: 118 16:51:24 -64.517275 0.001051 BFGS: 119 16:51:24 -64.517275 0.001051 BFGS: 120 16:51:24 -64.517276 0.001053 BFGS: 121 16:51:24 -64.517278 0.001058 BFGS: 122 16:51:24 -64.517284 0.001075 BFGS: 123 16:51:25 -64.517292 0.001107 BFGS: 124 16:51:25 -64.517299 0.001143 BFGS: 125 16:51:25 -64.517302 0.001159 BFGS: 126 16:51:25 -64.517303 0.001157 BFGS: 127 16:51:25 -64.517303 0.001155 BFGS: 128 16:51:25 -64.517303 0.001150 BFGS: 129 16:51:25 -64.517304 0.001141 BFGS: 130 16:51:25 -64.517306 0.001123 BFGS: 131 16:51:25 -64.517311 0.001088 BFGS: 132 16:51:25 -64.517321 0.001028 BFGS: 133 16:51:25 -64.517333 0.000960 BFGS: 134 16:51:25 -64.517341 0.000929 BFGS: 135 16:51:25 -64.517343 0.000938 BFGS: 136 16:51:25 -64.517344 0.000948 BFGS: 137 16:51:25 -64.517344 0.000952 BFGS: 138 16:51:26 -64.517344 0.000958 BFGS: 139 16:51:26 -64.517346 0.000959 BFGS: 140 16:51:26 -64.517349 0.000937 BFGS: 141 16:51:26 -64.517355 0.000864 BFGS: 142 16:51:26 -64.517363 0.000725 BFGS: 143 16:51:26 -64.517368 0.000597 BFGS: 144 16:51:26 -64.517369 0.000557 BFGS: 145 16:51:26 -64.517370 0.000559 BFGS: 146 16:51:26 -64.517370 0.000563 BFGS: 147 16:51:26 -64.517370 0.000567 BFGS: 148 16:51:26 -64.517371 0.000562 BFGS: 149 16:51:26 -64.517374 0.000531 BFGS: 150 16:51:26 -64.517378 0.000449 BFGS: 151 16:51:27 -64.517382 0.000343 BFGS: 152 16:51:27 -64.517384 0.000325 BFGS: 153 16:51:27 -64.517384 0.000300 BFGS: 154 16:51:27 -64.517384 0.000290 BFGS: 155 16:51:27 -64.517384 0.000278 BFGS: 156 16:51:27 -64.517384 0.000260 BFGS: 157 16:51:27 -64.517385 0.000261 BFGS: 158 16:51:27 -64.517385 0.000247 BFGS: 159 16:51:27 -64.517387 0.000226 BFGS: 160 16:51:27 -64.517388 0.000175 BFGS: 161 16:51:27 -64.517389 0.000173 BFGS: 162 16:51:27 -64.517389 0.000175 BFGS: 163 16:51:27 -64.517389 0.000174 BFGS: 164 16:51:28 -64.517389 0.000173 BFGS: 165 16:51:28 -64.517389 0.000170 BFGS: 166 16:51:28 -64.517389 0.000168 BFGS: 167 16:51:28 -64.517390 0.000167 BFGS: 168 16:51:28 -64.517390 0.000170 BFGS: 169 16:51:28 -64.517390 0.000178 BFGS: 170 16:51:28 -64.517391 0.000184 BFGS: 171 16:51:28 -64.517391 0.000185 BFGS: 172 16:51:28 -64.517391 0.000185 BFGS: 173 16:51:28 -64.517391 0.000185 BFGS: 174 16:51:28 -64.517391 0.000184 BFGS: 175 16:51:28 -64.517391 0.000181 BFGS: 176 16:51:28 -64.517391 0.000172 BFGS: 177 16:51:29 -64.517391 0.000156 BFGS: 178 16:51:29 -64.517392 0.000141 BFGS: 179 16:51:29 -64.517392 0.000136 BFGS: 180 16:51:29 -64.517392 0.000137 BFGS: 181 16:51:29 -64.517392 0.000138 BFGS: 182 16:51:29 -64.517392 0.000138 BFGS: 183 16:51:29 -64.517392 0.000139 BFGS: 184 16:51:29 -64.517392 0.000138 BFGS: 185 16:51:29 -64.517392 0.000134 BFGS: 186 16:51:29 -64.517392 0.000122 BFGS: 187 16:51:29 -64.517392 0.000105 BFGS: 188 16:51:29 -64.517392 0.000095 BFGS: 189 16:51:29 -64.517392 0.000093 BFGS: 190 16:51:29 -64.517392 0.000094 BFGS: 191 16:51:30 -64.517392 0.000094 BFGS: 192 16:51:30 -64.517392 0.000095 BFGS: 193 16:51:30 -64.517392 0.000094 BFGS: 194 16:51:30 -64.517392 0.000088 BFGS: 195 16:51:30 -64.517392 0.000075 BFGS: 196 16:51:30 -64.517392 0.000059 BFGS: 197 16:51:30 -64.517392 0.000049 BFGS: 198 16:51:30 -64.517392 0.000049 BFGS: 199 16:51:30 -64.517392 0.000049 BFGS: 200 16:51:30 -64.517392 0.000050 BFGS: 201 16:51:30 -64.517392 0.000050 BFGS: 202 16:51:30 -64.517392 0.000049 BFGS: 203 16:51:30 -64.517392 0.000042 BFGS: 204 16:51:30 -64.517392 0.000027 BFGS: 205 16:51:31 -64.517392 0.000023 BFGS: 206 16:51:31 -64.517392 0.000020 BFGS: 207 16:51:31 -64.517392 0.000017 BFGS: 208 16:51:31 -64.517392 0.000017 BFGS: 209 16:51:31 -64.517392 0.000016 BFGS: 210 16:51:31 -64.517392 0.000014 BFGS: 211 16:51:31 -64.517392 0.000014 BFGS: 212 16:51:31 -64.517392 0.000015 BFGS: 213 16:51:31 -64.517392 0.000015 BFGS: 214 16:51:31 -64.517392 0.000017 BFGS: 215 16:51:31 -64.517392 0.000016 BFGS: 216 16:51:31 -64.517392 0.000014 BFGS: 217 16:51:32 -64.517392 0.000013 BFGS: 218 16:51:32 -64.517392 0.000013 BFGS: 219 16:51:32 -64.517392 0.000012 BFGS: 220 16:51:32 -64.517392 0.000012 BFGS: 221 16:51:32 -64.517392 0.000011 BFGS: 222 16:51:32 -64.517392 0.000015 BFGS: 223 16:51:32 -64.517392 0.000017 BFGS: 224 16:51:32 -64.517392 0.000014 BFGS: 225 16:51:32 -64.517392 0.000013 BFGS: 226 16:51:32 -64.517392 0.000012 BFGS: 227 16:51:32 -64.517392 0.000012 BFGS: 228 16:51:32 -64.517392 0.000012 BFGS: 229 16:51:32 -64.517392 0.000011 BFGS: 230 16:51:33 -64.517392 0.000010 BFGS: 231 16:51:33 -64.517392 0.000012 BFGS: 232 16:51:33 -64.517392 0.000012 BFGS: 233 16:51:33 -64.517392 0.000012 BFGS: 234 16:51:33 -64.517392 0.000013 BFGS: 235 16:51:33 -64.517392 0.000014 BFGS: 236 16:51:33 -64.517392 0.000014 BFGS: 237 16:51:33 -64.517392 0.000013 BFGS: 238 16:51:33 -64.517392 0.000013 BFGS: 239 16:51:33 -64.517392 0.000013 BFGS: 240 16:51:34 -64.517392 0.000013 BFGS: 241 16:51:34 -64.517392 0.000013 BFGS: 242 16:51:34 -64.517392 0.000012 BFGS: 243 16:51:34 -64.517392 0.000012 BFGS: 244 16:51:34 -64.517392 0.000012 BFGS: 245 16:51:34 -64.517392 0.000012 BFGS: 246 16:51:34 -64.517392 0.000012 BFGS: 247 16:51:34 -64.517392 0.000012 BFGS: 248 16:51:34 -64.517392 0.000012 BFGS: 249 16:51:34 -64.517392 0.000012 BFGS: 250 16:51:34 -64.517392 0.000012 BFGS: 251 16:51:35 -64.517392 0.000011 BFGS: 252 16:51:35 -64.517392 0.000009 BFGS: 253 16:51:35 -64.517392 0.000009 BFGS: 254 16:51:35 -64.517392 0.000009 BFGS: 255 16:51:35 -64.517392 0.000009 BFGS: 256 16:51:35 -64.517392 0.000009 BFGS: 257 16:51:35 -64.517392 0.000009 BFGS: 258 16:51:35 -64.517392 0.000009 BFGS: 259 16:51:35 -64.517392 0.000008 BFGS: 260 16:51:35 -64.517392 0.000007 BFGS: 261 16:51:35 -64.517392 0.000005 BFGS: 262 16:51:36 -64.517392 0.000004 BFGS: 263 16:51:36 -64.517392 0.000004 BFGS: 264 16:51:36 -64.517392 0.000003 BFGS: 265 16:51:36 -64.517392 0.000003 BFGS: 266 16:51:36 -64.517392 0.000003 BFGS: 267 16:51:36 -64.517392 0.000003 BFGS: 268 16:51:36 -64.517392 0.000003 BFGS: 269 16:51:36 -64.517392 0.000003 BFGS: 270 16:51:36 -64.517392 0.000002 BFGS: 271 16:51:36 -64.517392 0.000002 BFGS: 272 16:51:36 -64.517392 0.000001 BFGS: 273 16:51:36 -64.517392 0.000001 BFGS: 274 16:51:37 -64.517392 0.000001 BFGS: 275 16:51:37 -64.517392 0.000001 BFGS: 276 16:51:37 -64.517392 0.000001 BFGS: 277 16:51:37 -64.517392 0.000001 BFGS: 278 16:51:37 -64.517392 0.000001 BFGS: 279 16:51:37 -64.517392 0.000001 BFGS: 280 16:51:37 -64.517392 0.000001 BFGS: 281 16:51:37 -64.517392 0.000001 BFGS: 282 16:51:37 -64.517392 0.000001 BFGS: 283 16:51:37 -64.517392 0.000000 BFGS: 284 16:51:38 -64.517392 0.000000 BFGS: 285 16:51:38 -64.517392 0.000000 BFGS: 286 16:51:38 -64.517392 0.000000 BFGS: 287 16:51:38 -64.517392 0.000000 BFGS: 288 16:51:38 -64.517392 0.000000 BFGS: 289 16:51:38 -64.517392 0.000000 BFGS: 290 16:51:38 -64.517392 0.000000 BFGS: 291 16:51:38 -64.517392 0.000000 BFGS: 292 16:51:38 -64.517392 0.000000 BFGS: 293 16:51:39 -64.517392 0.000000 BFGS: 294 16:51:39 -64.517392 0.000000 BFGS: 295 16:51:39 -64.517392 0.000000 BFGS: 296 16:51:39 -64.517392 0.000000 BFGS: 297 16:51:39 -64.517392 0.000000 BFGS: 298 16:51:39 -64.517392 0.000000 BFGS: 299 16:51:39 -64.517392 0.000000 BFGS: 300 16:51:40 -64.517392 0.000000 BFGS: 301 16:51:40 -64.517392 0.000000 BFGS: 302 16:51:40 -64.517392 0.000000 BFGS: 303 16:51:40 -64.517392 0.000000 BFGS: 304 16:51:40 -64.517392 0.000000 BFGS: 305 16:51:40 -64.517392 0.000000 BFGS: 306 16:51:40 -64.517392 0.000000 BFGS: 307 16:51:41 -64.517392 0.000000 BFGS: 308 16:51:41 -64.517392 0.000000 BFGS: 309 16:51:41 -64.517392 0.000000 BFGS: 310 16:51:41 -64.517392 0.000000 BFGS: 311 16:51:41 -64.517392 0.000000 BFGS: 312 16:51:41 -64.517392 0.000000 BFGS: 313 16:51:41 -64.517392 0.000000 BFGS: 314 16:51:42 -64.517392 0.000000 BFGS: 315 16:51:42 -64.517392 0.000000 BFGS: 316 16:51:42 -64.517392 0.000000 BFGS: 317 16:51:42 -64.517392 0.000000 BFGS: 318 16:51:42 -64.517392 0.000000 BFGS: 319 16:51:42 -64.517392 0.000000 BFGS: 320 16:51:42 -64.517392 0.000000 BFGS: 321 16:51:43 -64.517392 0.000000 BFGS: 322 16:51:43 -64.517392 0.000000 BFGS: 323 16:51:43 -64.517392 0.000000 BFGS: 324 16:51:43 -64.517392 0.000000 BFGS: 325 16:51:43 -64.517392 0.000000 BFGS: 326 16:51:43 -64.517392 0.000000 BFGS: 327 16:51:43 -64.517392 0.000000 BFGS: 328 16:51:44 -64.517392 0.000000 BFGS: 329 16:51:44 -64.517392 0.000000 BFGS: 330 16:51:44 -64.517392 0.000000 BFGS: 331 16:51:44 -64.517392 0.000000 BFGS: 332 16:51:44 -64.517392 0.000000 BFGS: 333 16:51:44 -64.517392 0.000000 BFGS: 334 16:51:44 -64.517392 0.000000 BFGS: 335 16:51:45 -64.517392 0.000000 BFGS: 336 16:51:45 -64.517392 0.000000 BFGS: 337 16:51:45 -64.517392 0.000000 BFGS: 338 16:51:45 -64.517392 0.000000 BFGS: 339 16:51:45 -64.517392 0.000000 BFGS: 340 16:51:45 -64.517392 0.000000 BFGS: 341 16:51:46 -64.517392 0.000000 BFGS: 342 16:51:46 -64.517392 0.000000 BFGS: 343 16:51:46 -64.517392 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-64.517392 0.000000 BFGS: 2657 16:53:33 -64.517392 0.000000 BFGS: 2658 16:53:33 -64.517392 0.000000 BFGS: 2659 16:53:33 -64.517392 0.000000 BFGS: 2660 16:53:33 -64.517392 0.000000 BFGS: 2661 16:53:33 -64.517392 0.000000 Minimization converged after 2661 steps. Maximum force component: 8.344331461229315e-09 eV/Angstrom Maximum stress component: 2.1989508709425914e-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 = [[6.25076739e-01 5.82898373e-36 5.97194246e-32] [3.74923261e-01 0.00000000e+00 5.00000000e-01] [1.25076739e-01 5.00000000e-01 0.00000000e+00] [8.74923261e-01 5.00000000e-01 5.00000000e-01] [3.74527050e-01 7.52557637e-01 9.99550891e-01] [6.25472950e-01 2.47442363e-01 4.99550891e-01] [6.25472950e-01 7.52557637e-01 5.00449109e-01] [3.74527050e-01 2.47442363e-01 4.49108771e-04] [8.74527050e-01 2.52557637e-01 9.99550891e-01] [1.25472950e-01 7.47442363e-01 4.99550891e-01] [1.25472950e-01 2.52557637e-01 5.00449109e-01] [8.74527050e-01 7.47442363e-01 4.49108771e-04] [1.23905156e-01 8.95432322e-01 9.58323407e-01] [8.76094844e-01 1.04567678e-01 4.58323407e-01] [8.76094844e-01 8.95432322e-01 5.41676593e-01] [1.23905156e-01 1.04567678e-01 4.16765926e-02] [6.23905156e-01 3.95432322e-01 9.58323407e-01] [3.76094844e-01 6.04567678e-01 4.58323407e-01] [3.76094844e-01 3.95432322e-01 5.41676593e-01] [6.23905156e-01 6.04567678e-01 4.16765926e-02] [3.72362957e-01 9.89744930e-01 8.98573071e-01] [6.27637043e-01 1.02550704e-02 3.98573071e-01] [6.27637043e-01 9.89744930e-01 6.01426929e-01] [3.72362957e-01 1.02550704e-02 1.01426929e-01] [8.72362957e-01 4.89744930e-01 8.98573071e-01] [1.27637043e-01 5.10255070e-01 3.98573071e-01] [1.27637043e-01 4.89744930e-01 6.01426929e-01] [8.72362957e-01 5.10255070e-01 1.01426929e-01] [8.72164044e-01 9.84295825e-01 9.00940749e-01] [1.27835956e-01 1.57041753e-02 4.00940749e-01] [1.27835956e-01 9.84295825e-01 5.99059251e-01] [8.72164044e-01 1.57041753e-02 9.90592510e-02] [3.72164044e-01 4.84295825e-01 9.00940749e-01] [6.27835956e-01 5.15704175e-01 4.00940749e-01] [6.27835956e-01 4.84295825e-01 5.99059251e-01] [3.72164044e-01 5.15704175e-01 9.90592510e-02] [6.23042648e-01 1.81925031e-01 8.77165894e-01] [3.76957352e-01 8.18074969e-01 3.77165894e-01] [3.76957352e-01 1.81925031e-01 6.22834106e-01] [6.23042648e-01 8.18074969e-01 1.22834106e-01] [1.23042648e-01 6.81925031e-01 8.77165894e-01] [8.76957352e-01 3.18074969e-01 3.77165894e-01] [8.76957352e-01 6.81925031e-01 6.22834106e-01] [1.23042648e-01 3.18074969e-01 1.22834106e-01] [6.21684956e-01 7.43254570e-01 8.99028928e-01] [3.78315044e-01 2.56745430e-01 3.99028928e-01] [3.78315044e-01 7.43254570e-01 6.00971072e-01] [6.21684956e-01 2.56745430e-01 1.00971072e-01] [1.21684956e-01 2.43254570e-01 8.99028928e-01] [8.78315044e-01 7.56745430e-01 3.99028928e-01] [8.78315044e-01 2.43254570e-01 6.00971072e-01] [1.21684956e-01 7.56745430e-01 1.00971072e-01] [3.82399121e-01 2.31137258e-01 7.98882707e-01] [6.17600879e-01 7.68862742e-01 2.98882707e-01] [6.17600879e-01 2.31137258e-01 7.01117293e-01] [3.82399121e-01 7.68862742e-01 2.01117293e-01] [8.82399121e-01 7.31137258e-01 7.98882707e-01] [1.17600879e-01 2.68862742e-01 2.98882707e-01] [1.17600879e-01 7.31137258e-01 7.01117293e-01] [8.82399121e-01 2.68862742e-01 2.01117293e-01] [6.21329931e-01 9.45581857e-01 7.90130757e-01] [3.78670069e-01 5.44181431e-02 2.90130757e-01] [3.78670069e-01 9.45581857e-01 7.09869243e-01] [6.21329931e-01 5.44181431e-02 2.09869243e-01] [1.21329931e-01 4.45581857e-01 7.90130757e-01] [8.78670069e-01 5.54418143e-01 2.90130757e-01] [8.78670069e-01 4.45581857e-01 7.09869243e-01] [1.21329931e-01 5.54418143e-01 2.09869243e-01] [3.68423086e-01 7.09587785e-01 8.02855734e-01] [6.31576914e-01 2.90412215e-01 3.02855734e-01] [6.31576914e-01 7.09587785e-01 6.97144266e-01] [3.68423086e-01 2.90412215e-01 1.97144266e-01] [8.68423086e-01 2.09587785e-01 8.02855734e-01] [1.31576914e-01 7.90412215e-01 3.02855734e-01] [1.31576914e-01 2.09587785e-01 6.97144266e-01] [8.68423086e-01 7.90412215e-01 1.97144266e-01] [1.29243263e-01 9.87680672e-01 8.01212377e-01] [8.70756737e-01 1.23193283e-02 3.01212377e-01] [8.70756737e-01 9.87680672e-01 6.98787623e-01] [1.29243263e-01 1.23193283e-02 1.98787623e-01] [6.29243263e-01 4.87680672e-01 8.01212377e-01] [3.70756737e-01 5.12319328e-01 3.01212377e-01] [3.70756737e-01 4.87680672e-01 6.98787623e-01] [6.29243263e-01 5.12319328e-01 1.98787623e-01]] cellpar = Cell([17.417558957978702, 12.32113099822762, 44.890209542844566]) forces = [[-1.30147904e-09 0.00000000e+00 0.00000000e+00] [ 1.30147904e-09 9.49185406e-33 0.00000000e+00] [-1.30147904e-09 0.00000000e+00 0.00000000e+00] [ 1.30147904e-09 0.00000000e+00 0.00000000e+00] [-2.86796601e-09 2.05750286e-09 5.28481512e-11] [ 2.86796601e-09 -2.05750286e-09 5.28481512e-11] [ 2.86796601e-09 2.05750286e-09 -5.28481512e-11] [-2.86796601e-09 -2.05750286e-09 -5.28481512e-11] [-2.86796601e-09 2.05750286e-09 5.28481512e-11] [ 2.86796601e-09 -2.05750286e-09 5.28481512e-11] [ 2.86796601e-09 2.05750286e-09 -5.28481512e-11] [-2.86796601e-09 -2.05750286e-09 -5.28481512e-11] [-3.62254074e-09 8.22368059e-10 4.97482857e-10] [ 3.62254074e-09 -8.22368059e-10 4.97482857e-10] [ 3.62254074e-09 8.22368059e-10 -4.97482857e-10] [-3.62254074e-09 -8.22368059e-10 -4.97482857e-10] [-3.62254074e-09 8.22368059e-10 4.97482857e-10] [ 3.62254074e-09 -8.22368059e-10 4.97482857e-10] [ 3.62254074e-09 8.22368059e-10 -4.97482857e-10] [-3.62254074e-09 -8.22368059e-10 -4.97482857e-10] [-1.72489628e-09 -8.34433146e-09 -5.34543388e-09] [ 1.72489628e-09 8.34433146e-09 -5.34543388e-09] [ 1.72489628e-09 -8.34433146e-09 5.34543388e-09] [-1.72489628e-09 8.34433146e-09 5.34543388e-09] [-1.72489628e-09 -8.34433146e-09 -5.34543388e-09] [ 1.72489628e-09 8.34433146e-09 -5.34543388e-09] [ 1.72489628e-09 -8.34433146e-09 5.34543388e-09] [-1.72489628e-09 8.34433146e-09 5.34543388e-09] [ 2.55539458e-09 7.97479570e-11 -1.60279889e-09] [-2.55539458e-09 -7.97479570e-11 -1.60279889e-09] [-2.55539458e-09 7.97479570e-11 1.60279889e-09] [ 2.55539458e-09 -7.97479570e-11 1.60279889e-09] [ 2.55539458e-09 7.97479570e-11 -1.60279889e-09] [-2.55539458e-09 -7.97479570e-11 -1.60279889e-09] [-2.55539458e-09 7.97479570e-11 1.60279889e-09] [ 2.55539458e-09 -7.97479570e-11 1.60279889e-09] [ 2.18035736e-10 -3.62143718e-09 3.97787752e-09] [-2.18035736e-10 3.62143718e-09 3.97787752e-09] [-2.18035736e-10 -3.62143718e-09 -3.97787752e-09] [ 2.18035736e-10 3.62143718e-09 -3.97787752e-09] [ 2.18035736e-10 -3.62143718e-09 3.97787752e-09] [-2.18035736e-10 3.62143718e-09 3.97787752e-09] [-2.18035736e-10 -3.62143718e-09 -3.97787752e-09] [ 2.18035736e-10 3.62143718e-09 -3.97787752e-09] [ 4.27015240e-09 -4.90071184e-10 -3.27191539e-10] [-4.27015240e-09 4.90071184e-10 -3.27191539e-10] [-4.27015240e-09 -4.90071184e-10 3.27191539e-10] [ 4.27015240e-09 4.90071184e-10 3.27191539e-10] [ 4.27015240e-09 -4.90071184e-10 -3.27191539e-10] [-4.27015240e-09 4.90071184e-10 -3.27191539e-10] [-4.27015240e-09 -4.90071184e-10 3.27191539e-10] [ 4.27015240e-09 4.90071184e-10 3.27191539e-10] [-7.78994502e-10 6.05562902e-09 1.83502314e-09] [ 7.78994502e-10 -6.05562902e-09 1.83502314e-09] [ 7.78994502e-10 6.05562902e-09 -1.83502314e-09] [-7.78994502e-10 -6.05562902e-09 -1.83502314e-09] [-7.78994502e-10 6.05562902e-09 1.83502314e-09] [ 7.78994502e-10 -6.05562902e-09 1.83502314e-09] [ 7.78994502e-10 6.05562902e-09 -1.83502314e-09] [-7.78994502e-10 -6.05562902e-09 -1.83502314e-09] [-4.23161842e-10 6.29937151e-09 -2.00629543e-09] [ 4.23161842e-10 -6.29937151e-09 -2.00629543e-09] [ 4.23161842e-10 6.29937151e-09 2.00629543e-09] [-4.23161842e-10 -6.29937151e-09 2.00629543e-09] [-4.23161842e-10 6.29937151e-09 -2.00629543e-09] [ 4.23161842e-10 -6.29937151e-09 -2.00629543e-09] [ 4.23161842e-10 6.29937151e-09 2.00629543e-09] [-4.23161842e-10 -6.29937151e-09 2.00629543e-09] [ 2.35894809e-09 -3.78017194e-10 -3.21468202e-09] [-2.35894809e-09 3.78017194e-10 -3.21468202e-09] [-2.35894809e-09 -3.78017194e-10 3.21468202e-09] [ 2.35894809e-09 3.78017194e-10 3.21468202e-09] [ 2.35894809e-09 -3.78017194e-10 -3.21468202e-09] [-2.35894809e-09 3.78017194e-10 -3.21468202e-09] [-2.35894809e-09 -3.78017194e-10 3.21468202e-09] [ 2.35894809e-09 3.78017194e-10 3.21468202e-09] [ 2.78858512e-09 -2.10094024e-10 3.60975309e-09] [-2.78858512e-09 2.10094024e-10 3.60975309e-09] [-2.78858512e-09 -2.10094024e-10 -3.60975309e-09] [ 2.78858512e-09 2.10094024e-10 -3.60975309e-09] [ 2.78858512e-09 -2.10094024e-10 3.60975309e-09] [-2.78858512e-09 2.10094024e-10 3.60975309e-09] [-2.78858512e-09 -2.10094024e-10 -3.60975309e-09] [ 2.78858512e-09 2.10094024e-10 -3.60975309e-09]] stress = [-2.19895087e-11 -1.69203889e-11 -1.64133686e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7680641954944285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0