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 09:41:52 -64.280416 0.070034 BFGS: 1 09:41:52 -64.281379 0.069960 BFGS: 2 09:41:52 -64.323707 0.066008 BFGS: 3 09:41:52 -64.354606 0.061590 BFGS: 4 09:41:52 -64.373984 0.056696 BFGS: 5 09:41:52 -64.382274 0.066305 BFGS: 6 09:41:52 -64.383605 0.071643 BFGS: 7 09:41:52 -64.387332 0.079641 BFGS: 8 09:41:52 -64.395948 0.087874 BFGS: 9 09:41:52 -64.407574 0.089154 BFGS: 10 09:41:52 -64.422433 0.083690 BFGS: 11 09:41:53 -64.439672 0.071144 BFGS: 12 09:41:53 -64.457291 0.050232 BFGS: 13 09:41:53 -64.470983 0.025125 BFGS: 14 09:41:53 -64.473387 0.025687 BFGS: 15 09:41:53 -64.473956 0.024987 BFGS: 16 09:41:53 -64.474711 0.023526 BFGS: 17 09:41:53 -64.475585 0.022153 BFGS: 18 09:41:53 -64.478159 0.023636 BFGS: 19 09:41:53 -64.483178 0.024448 BFGS: 20 09:41:53 -64.491574 0.021931 BFGS: 21 09:41:54 -64.497166 0.017828 BFGS: 22 09:41:54 -64.501009 0.015805 BFGS: 23 09:41:54 -64.503187 0.017716 BFGS: 24 09:41:54 -64.503640 0.018072 BFGS: 25 09:41:54 -64.503768 0.017811 BFGS: 26 09:41:54 -64.504532 0.015989 BFGS: 27 09:41:55 -64.505728 0.013334 BFGS: 28 09:41:55 -64.508299 0.008245 BFGS: 29 09:41:55 -64.511211 0.011470 BFGS: 30 09:41:55 -64.512940 0.012022 BFGS: 31 09:41:55 -64.513321 0.009687 BFGS: 32 09:41:56 -64.513371 0.008523 BFGS: 33 09:41:56 -64.513409 0.007845 BFGS: 34 09:41:56 -64.513531 0.006313 BFGS: 35 09:41:56 -64.513791 0.005088 BFGS: 36 09:41:56 -64.514335 0.005263 BFGS: 37 09:41:56 -64.515093 0.004894 BFGS: 38 09:41:56 -64.515666 0.003406 BFGS: 39 09:41:56 -64.515837 0.002206 BFGS: 40 09:41:56 -64.515856 0.002157 BFGS: 41 09:41:56 -64.515859 0.002183 BFGS: 42 09:41:57 -64.515867 0.002215 BFGS: 43 09:41:57 -64.515885 0.002256 BFGS: 44 09:41:57 -64.515927 0.002305 BFGS: 45 09:41:57 -64.516005 0.002330 BFGS: 46 09:41:57 -64.516098 0.002280 BFGS: 47 09:41:57 -64.516152 0.002171 BFGS: 48 09:41:57 -64.516164 0.002104 BFGS: 49 09:41:57 -64.516167 0.002088 BFGS: 50 09:41:57 -64.516169 0.002078 BFGS: 51 09:41:57 -64.516177 0.002061 BFGS: 52 09:41:57 -64.516194 0.002037 BFGS: 53 09:41:57 -64.516232 0.002008 BFGS: 54 09:41:57 -64.516296 0.001986 BFGS: 55 09:41:57 -64.516361 0.001999 BFGS: 56 09:41:57 -64.516392 0.002035 BFGS: 57 09:41:58 -64.516398 0.002057 BFGS: 58 09:41:58 -64.516400 0.002064 BFGS: 59 09:41:58 -64.516405 0.002070 BFGS: 60 09:41:58 -64.516417 0.002071 BFGS: 61 09:41:58 -64.516445 0.002053 BFGS: 62 09:41:58 -64.516495 0.001989 BFGS: 63 09:41:58 -64.516555 0.001939 BFGS: 64 09:41:58 -64.516590 0.002026 BFGS: 65 09:41:58 -64.516598 0.001739 BFGS: 66 09:41:58 -64.516600 0.001731 BFGS: 67 09:41:58 -64.516603 0.001729 BFGS: 68 09:41:58 -64.516611 0.001718 BFGS: 69 09:41:58 -64.516628 0.001678 BFGS: 70 09:41:58 -64.516666 0.001565 BFGS: 71 09:41:58 -64.516728 0.002108 BFGS: 72 09:41:58 -64.516788 0.002259 BFGS: 73 09:41:59 -64.516814 0.001748 BFGS: 74 09:41:59 -64.516819 0.001343 BFGS: 75 09:41:59 -64.516820 0.001198 BFGS: 76 09:41:59 -64.516823 0.001107 BFGS: 77 09:41:59 -64.516831 0.001099 BFGS: 78 09:41:59 -64.516849 0.001280 BFGS: 79 09:41:59 -64.516886 0.001704 BFGS: 80 09:41:59 -64.516939 0.001884 BFGS: 81 09:41:59 -64.516982 0.001676 BFGS: 82 09:41:59 -64.516996 0.001789 BFGS: 83 09:41:59 -64.516998 0.001793 BFGS: 84 09:41:59 -64.516999 0.001785 BFGS: 85 09:41:59 -64.517001 0.001769 BFGS: 86 09:41:59 -64.517007 0.001749 BFGS: 87 09:41:59 -64.517021 0.001727 BFGS: 88 09:41:59 -64.517047 0.001723 BFGS: 89 09:41:59 -64.517077 0.001763 BFGS: 90 09:41:59 -64.517094 0.001829 BFGS: 91 09:42:00 -64.517098 0.001864 BFGS: 92 09:42:00 -64.517099 0.001870 BFGS: 93 09:42:00 -64.517099 0.001873 BFGS: 94 09:42:00 -64.517102 0.001876 BFGS: 95 09:42:00 -64.517107 0.001874 BFGS: 96 09:42:00 -64.517118 0.001857 BFGS: 97 09:42:00 -64.517136 0.001814 BFGS: 98 09:42:00 -64.517153 0.001752 BFGS: 99 09:42:00 -64.517160 0.001715 BFGS: 100 09:42:00 -64.517161 0.001708 BFGS: 101 09:42:00 -64.517162 0.001708 BFGS: 102 09:42:00 -64.517163 0.001703 BFGS: 103 09:42:00 -64.517165 0.001686 BFGS: 104 09:42:00 -64.517172 0.001634 BFGS: 105 09:42:00 -64.517185 0.001508 BFGS: 106 09:42:00 -64.517204 0.001288 BFGS: 107 09:42:00 -64.517220 0.001080 BFGS: 108 09:42:00 -64.517225 0.001016 BFGS: 109 09:42:00 -64.517226 0.001030 BFGS: 110 09:42:01 -64.517226 0.001042 BFGS: 111 09:42:01 -64.517228 0.001062 BFGS: 112 09:42:01 -64.517231 0.001076 BFGS: 113 09:42:01 -64.517237 0.001061 BFGS: 114 09:42:01 -64.517249 0.000962 BFGS: 115 09:42:01 -64.517264 0.000952 BFGS: 116 09:42:01 -64.517272 0.001022 BFGS: 117 09:42:01 -64.517274 0.001049 BFGS: 118 09:42:01 -64.517275 0.001051 BFGS: 119 09:42:01 -64.517275 0.001051 BFGS: 120 09:42:01 -64.517276 0.001053 BFGS: 121 09:42:01 -64.517278 0.001058 BFGS: 122 09:42:01 -64.517284 0.001075 BFGS: 123 09:42:01 -64.517292 0.001107 BFGS: 124 09:42:01 -64.517299 0.001143 BFGS: 125 09:42:01 -64.517302 0.001159 BFGS: 126 09:42:01 -64.517303 0.001157 BFGS: 127 09:42:01 -64.517303 0.001155 BFGS: 128 09:42:01 -64.517303 0.001150 BFGS: 129 09:42:01 -64.517304 0.001141 BFGS: 130 09:42:01 -64.517306 0.001123 BFGS: 131 09:42:01 -64.517311 0.001088 BFGS: 132 09:42:01 -64.517321 0.001028 BFGS: 133 09:42:01 -64.517333 0.000960 BFGS: 134 09:42:01 -64.517341 0.000929 BFGS: 135 09:42:02 -64.517343 0.000938 BFGS: 136 09:42:02 -64.517344 0.000948 BFGS: 137 09:42:02 -64.517344 0.000952 BFGS: 138 09:42:02 -64.517344 0.000958 BFGS: 139 09:42:02 -64.517346 0.000959 BFGS: 140 09:42:02 -64.517349 0.000937 BFGS: 141 09:42:02 -64.517355 0.000864 BFGS: 142 09:42:02 -64.517363 0.000725 BFGS: 143 09:42:02 -64.517368 0.000597 BFGS: 144 09:42:02 -64.517369 0.000557 BFGS: 145 09:42:02 -64.517370 0.000559 BFGS: 146 09:42:02 -64.517370 0.000563 BFGS: 147 09:42:02 -64.517370 0.000567 BFGS: 148 09:42:02 -64.517371 0.000562 BFGS: 149 09:42:02 -64.517374 0.000531 BFGS: 150 09:42:02 -64.517378 0.000449 BFGS: 151 09:42:02 -64.517382 0.000343 BFGS: 152 09:42:02 -64.517384 0.000325 BFGS: 153 09:42:02 -64.517384 0.000300 BFGS: 154 09:42:02 -64.517384 0.000290 BFGS: 155 09:42:02 -64.517384 0.000278 BFGS: 156 09:42:02 -64.517384 0.000260 BFGS: 157 09:42:02 -64.517385 0.000261 BFGS: 158 09:42:02 -64.517385 0.000247 BFGS: 159 09:42:02 -64.517387 0.000226 BFGS: 160 09:42:02 -64.517388 0.000175 BFGS: 161 09:42:02 -64.517389 0.000173 BFGS: 162 09:42:03 -64.517389 0.000175 BFGS: 163 09:42:03 -64.517389 0.000174 BFGS: 164 09:42:03 -64.517389 0.000173 BFGS: 165 09:42:03 -64.517389 0.000170 BFGS: 166 09:42:03 -64.517389 0.000168 BFGS: 167 09:42:03 -64.517390 0.000167 BFGS: 168 09:42:03 -64.517390 0.000170 BFGS: 169 09:42:03 -64.517390 0.000178 BFGS: 170 09:42:03 -64.517391 0.000184 BFGS: 171 09:42:03 -64.517391 0.000185 BFGS: 172 09:42:03 -64.517391 0.000185 BFGS: 173 09:42:03 -64.517391 0.000185 BFGS: 174 09:42:03 -64.517391 0.000184 BFGS: 175 09:42:03 -64.517391 0.000181 BFGS: 176 09:42:03 -64.517391 0.000172 BFGS: 177 09:42:03 -64.517391 0.000156 BFGS: 178 09:42:03 -64.517392 0.000141 BFGS: 179 09:42:03 -64.517392 0.000136 BFGS: 180 09:42:03 -64.517392 0.000137 BFGS: 181 09:42:03 -64.517392 0.000138 BFGS: 182 09:42:03 -64.517392 0.000138 BFGS: 183 09:42:03 -64.517392 0.000139 BFGS: 184 09:42:03 -64.517392 0.000138 BFGS: 185 09:42:03 -64.517392 0.000134 BFGS: 186 09:42:03 -64.517392 0.000122 BFGS: 187 09:42:03 -64.517392 0.000105 BFGS: 188 09:42:03 -64.517392 0.000095 BFGS: 189 09:42:03 -64.517392 0.000093 BFGS: 190 09:42:03 -64.517392 0.000094 BFGS: 191 09:42:03 -64.517392 0.000094 BFGS: 192 09:42:03 -64.517392 0.000095 BFGS: 193 09:42:03 -64.517392 0.000094 BFGS: 194 09:42:04 -64.517392 0.000088 BFGS: 195 09:42:04 -64.517392 0.000075 BFGS: 196 09:42:04 -64.517392 0.000059 BFGS: 197 09:42:04 -64.517392 0.000049 BFGS: 198 09:42:04 -64.517392 0.000049 BFGS: 199 09:42:04 -64.517392 0.000049 BFGS: 200 09:42:04 -64.517392 0.000050 BFGS: 201 09:42:04 -64.517392 0.000050 BFGS: 202 09:42:04 -64.517392 0.000049 BFGS: 203 09:42:04 -64.517392 0.000042 BFGS: 204 09:42:04 -64.517392 0.000027 BFGS: 205 09:42:04 -64.517392 0.000023 BFGS: 206 09:42:04 -64.517392 0.000020 BFGS: 207 09:42:04 -64.517392 0.000017 BFGS: 208 09:42:04 -64.517392 0.000017 BFGS: 209 09:42:04 -64.517392 0.000016 BFGS: 210 09:42:04 -64.517392 0.000014 BFGS: 211 09:42:04 -64.517392 0.000014 BFGS: 212 09:42:04 -64.517392 0.000015 BFGS: 213 09:42:04 -64.517392 0.000015 BFGS: 214 09:42:04 -64.517392 0.000017 BFGS: 215 09:42:04 -64.517392 0.000016 BFGS: 216 09:42:04 -64.517392 0.000014 BFGS: 217 09:42:04 -64.517392 0.000013 BFGS: 218 09:42:04 -64.517392 0.000013 BFGS: 219 09:42:04 -64.517392 0.000012 BFGS: 220 09:42:04 -64.517392 0.000012 BFGS: 221 09:42:04 -64.517392 0.000011 BFGS: 222 09:42:04 -64.517392 0.000015 BFGS: 223 09:42:04 -64.517392 0.000017 BFGS: 224 09:42:04 -64.517392 0.000014 BFGS: 225 09:42:05 -64.517392 0.000013 BFGS: 226 09:42:05 -64.517392 0.000012 BFGS: 227 09:42:05 -64.517392 0.000012 BFGS: 228 09:42:05 -64.517392 0.000012 BFGS: 229 09:42:05 -64.517392 0.000011 BFGS: 230 09:42:05 -64.517392 0.000010 BFGS: 231 09:42:05 -64.517392 0.000012 BFGS: 232 09:42:05 -64.517392 0.000012 BFGS: 233 09:42:05 -64.517392 0.000012 BFGS: 234 09:42:05 -64.517392 0.000013 BFGS: 235 09:42:05 -64.517392 0.000014 BFGS: 236 09:42:05 -64.517392 0.000014 BFGS: 237 09:42:05 -64.517392 0.000013 BFGS: 238 09:42:05 -64.517392 0.000013 BFGS: 239 09:42:05 -64.517392 0.000013 BFGS: 240 09:42:05 -64.517392 0.000013 BFGS: 241 09:42:05 -64.517392 0.000013 BFGS: 242 09:42:05 -64.517392 0.000012 BFGS: 243 09:42:05 -64.517392 0.000012 BFGS: 244 09:42:05 -64.517392 0.000012 BFGS: 245 09:42:05 -64.517392 0.000012 BFGS: 246 09:42:05 -64.517392 0.000012 BFGS: 247 09:42:05 -64.517392 0.000012 BFGS: 248 09:42:05 -64.517392 0.000012 BFGS: 249 09:42:05 -64.517392 0.000012 BFGS: 250 09:42:05 -64.517392 0.000012 BFGS: 251 09:42:05 -64.517392 0.000011 BFGS: 252 09:42:05 -64.517392 0.000009 BFGS: 253 09:42:05 -64.517392 0.000009 BFGS: 254 09:42:05 -64.517392 0.000009 BFGS: 255 09:42:05 -64.517392 0.000009 BFGS: 256 09:42:05 -64.517392 0.000009 BFGS: 257 09:42:06 -64.517392 0.000009 BFGS: 258 09:42:06 -64.517392 0.000009 BFGS: 259 09:42:06 -64.517392 0.000008 BFGS: 260 09:42:06 -64.517392 0.000007 BFGS: 261 09:42:06 -64.517392 0.000005 BFGS: 262 09:42:06 -64.517392 0.000004 BFGS: 263 09:42:06 -64.517392 0.000004 BFGS: 264 09:42:06 -64.517392 0.000003 BFGS: 265 09:42:06 -64.517392 0.000003 BFGS: 266 09:42:06 -64.517392 0.000003 BFGS: 267 09:42:06 -64.517392 0.000003 BFGS: 268 09:42:06 -64.517392 0.000003 BFGS: 269 09:42:06 -64.517392 0.000003 BFGS: 270 09:42:06 -64.517392 0.000002 BFGS: 271 09:42:06 -64.517392 0.000002 BFGS: 272 09:42:06 -64.517392 0.000001 BFGS: 273 09:42:06 -64.517392 0.000001 BFGS: 274 09:42:06 -64.517392 0.000001 BFGS: 275 09:42:06 -64.517392 0.000001 BFGS: 276 09:42:06 -64.517392 0.000001 BFGS: 277 09:42:06 -64.517392 0.000001 BFGS: 278 09:42:06 -64.517392 0.000001 BFGS: 279 09:42:06 -64.517392 0.000001 BFGS: 280 09:42:06 -64.517392 0.000001 BFGS: 281 09:42:06 -64.517392 0.000001 BFGS: 282 09:42:06 -64.517392 0.000001 BFGS: 283 09:42:06 -64.517392 0.000000 BFGS: 284 09:42:06 -64.517392 0.000000 BFGS: 285 09:42:06 -64.517392 0.000000 BFGS: 286 09:42:07 -64.517392 0.000000 BFGS: 287 09:42:07 -64.517392 0.000000 BFGS: 288 09:42:07 -64.517392 0.000000 BFGS: 289 09:42:07 -64.517392 0.000000 BFGS: 290 09:42:07 -64.517392 0.000000 BFGS: 291 09:42:07 -64.517392 0.000000 BFGS: 292 09:42:07 -64.517392 0.000000 BFGS: 293 09:42:07 -64.517392 0.000000 BFGS: 294 09:42:07 -64.517392 0.000000 BFGS: 295 09:42:07 -64.517392 0.000000 BFGS: 296 09:42:07 -64.517392 0.000000 BFGS: 297 09:42:07 -64.517392 0.000000 BFGS: 298 09:42:07 -64.517392 0.000000 BFGS: 299 09:42:07 -64.517392 0.000000 BFGS: 300 09:42:07 -64.517392 0.000000 BFGS: 301 09:42:07 -64.517392 0.000000 BFGS: 302 09:42:07 -64.517392 0.000000 BFGS: 303 09:42:07 -64.517392 0.000000 BFGS: 304 09:42:07 -64.517392 0.000000 BFGS: 305 09:42:07 -64.517392 0.000000 BFGS: 306 09:42:07 -64.517392 0.000000 BFGS: 307 09:42:07 -64.517392 0.000000 BFGS: 308 09:42:07 -64.517392 0.000000 BFGS: 309 09:42:07 -64.517392 0.000000 BFGS: 310 09:42:07 -64.517392 0.000000 BFGS: 311 09:42:07 -64.517392 0.000000 BFGS: 312 09:42:07 -64.517392 0.000000 BFGS: 313 09:42:07 -64.517392 0.000000 BFGS: 314 09:42:07 -64.517392 0.000000 BFGS: 315 09:42:07 -64.517392 0.000000 BFGS: 316 09:42:07 -64.517392 0.000000 BFGS: 317 09:42:07 -64.517392 0.000000 BFGS: 318 09:42:07 -64.517392 0.000000 BFGS: 319 09:42:07 -64.517392 0.000000 BFGS: 320 09:42:07 -64.517392 0.000000 BFGS: 321 09:42:07 -64.517392 0.000000 BFGS: 322 09:42:08 -64.517392 0.000000 BFGS: 323 09:42:08 -64.517392 0.000000 BFGS: 324 09:42:08 -64.517392 0.000000 BFGS: 325 09:42:08 -64.517392 0.000000 BFGS: 326 09:42:08 -64.517392 0.000000 BFGS: 327 09:42:08 -64.517392 0.000000 BFGS: 328 09:42:08 -64.517392 0.000000 BFGS: 329 09:42:08 -64.517392 0.000000 BFGS: 330 09:42:08 -64.517392 0.000000 BFGS: 331 09:42:08 -64.517392 0.000000 BFGS: 332 09:42:08 -64.517392 0.000000 BFGS: 333 09:42:08 -64.517392 0.000000 BFGS: 334 09:42:08 -64.517392 0.000000 BFGS: 335 09:42:08 -64.517392 0.000000 BFGS: 336 09:42:08 -64.517392 0.000000 BFGS: 337 09:42:08 -64.517392 0.000000 BFGS: 338 09:42:08 -64.517392 0.000000 BFGS: 339 09:42:08 -64.517392 0.000000 BFGS: 340 09:42:08 -64.517392 0.000000 BFGS: 341 09:42:08 -64.517392 0.000000 BFGS: 342 09:42:08 -64.517392 0.000000 BFGS: 343 09:42:08 -64.517392 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-64.517392 0.000000 BFGS: 2657 09:43:09 -64.517392 0.000000 BFGS: 2658 09:43:09 -64.517392 0.000000 BFGS: 2659 09:43:09 -64.517392 0.000000 BFGS: 2660 09:43:09 -64.517392 0.000000 BFGS: 2661 09:43:09 -64.517392 0.000000 Minimization converged after 2661 steps. Maximum force component: 8.344329677445689e-09 eV/Angstrom Maximum stress component: 2.1989508294545216e-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 4.81401671e-37 2.15445530e-32] [3.74923261e-01 4.57664936e-35 5.00000000e-01] [1.25076739e-01 5.00000000e-01 1.13838180e-32] [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 = [[-1.30147859e-09 0.00000000e+00 0.00000000e+00] [ 1.30147859e-09 -1.13902249e-31 0.00000000e+00] [-1.30147859e-09 0.00000000e+00 0.00000000e+00] [ 1.30147859e-09 -3.03739330e-31 0.00000000e+00] [-2.86796520e-09 2.05750260e-09 5.28485086e-11] [ 2.86796520e-09 -2.05750260e-09 5.28485086e-11] [ 2.86796520e-09 2.05750260e-09 -5.28485086e-11] [-2.86796520e-09 -2.05750260e-09 -5.28485086e-11] [-2.86796520e-09 2.05750260e-09 5.28485086e-11] [ 2.86796520e-09 -2.05750260e-09 5.28485086e-11] [ 2.86796520e-09 2.05750260e-09 -5.28485086e-11] [-2.86796520e-09 -2.05750260e-09 -5.28485086e-11] [-3.62254005e-09 8.22367688e-10 4.97480969e-10] [ 3.62254005e-09 -8.22367688e-10 4.97480969e-10] [ 3.62254005e-09 8.22367688e-10 -4.97480969e-10] [-3.62254005e-09 -8.22367688e-10 -4.97480969e-10] [-3.62254005e-09 8.22367688e-10 4.97480969e-10] [ 3.62254005e-09 -8.22367688e-10 4.97480969e-10] [ 3.62254005e-09 8.22367688e-10 -4.97480969e-10] [-3.62254005e-09 -8.22367688e-10 -4.97480969e-10] [-1.72489604e-09 -8.34432968e-09 -5.34543223e-09] [ 1.72489604e-09 8.34432968e-09 -5.34543223e-09] [ 1.72489604e-09 -8.34432968e-09 5.34543223e-09] [-1.72489604e-09 8.34432968e-09 5.34543223e-09] [-1.72489604e-09 -8.34432968e-09 -5.34543223e-09] [ 1.72489604e-09 8.34432968e-09 -5.34543223e-09] [ 1.72489604e-09 -8.34432968e-09 5.34543223e-09] [-1.72489604e-09 8.34432968e-09 5.34543223e-09] [ 2.55539402e-09 7.97485464e-11 -1.60279848e-09] [-2.55539402e-09 -7.97485464e-11 -1.60279848e-09] [-2.55539402e-09 7.97485464e-11 1.60279848e-09] [ 2.55539402e-09 -7.97485464e-11 1.60279848e-09] [ 2.55539402e-09 7.97485464e-11 -1.60279848e-09] [-2.55539402e-09 -7.97485464e-11 -1.60279848e-09] [-2.55539402e-09 7.97485464e-11 1.60279848e-09] [ 2.55539402e-09 -7.97485464e-11 1.60279848e-09] [ 2.18035199e-10 -3.62143569e-09 3.97787863e-09] [-2.18035199e-10 3.62143569e-09 3.97787863e-09] [-2.18035199e-10 -3.62143569e-09 -3.97787863e-09] [ 2.18035199e-10 3.62143569e-09 -3.97787863e-09] [ 2.18035199e-10 -3.62143569e-09 3.97787863e-09] [-2.18035199e-10 3.62143569e-09 3.97787863e-09] [-2.18035199e-10 -3.62143569e-09 -3.97787863e-09] [ 2.18035199e-10 3.62143569e-09 -3.97787863e-09] [ 4.27015164e-09 -4.90071422e-10 -3.27190971e-10] [-4.27015164e-09 4.90071422e-10 -3.27190971e-10] [-4.27015164e-09 -4.90071422e-10 3.27190971e-10] [ 4.27015164e-09 4.90071422e-10 3.27190971e-10] [ 4.27015164e-09 -4.90071422e-10 -3.27190971e-10] [-4.27015164e-09 4.90071422e-10 -3.27190971e-10] [-4.27015164e-09 -4.90071422e-10 3.27190971e-10] [ 4.27015164e-09 4.90071422e-10 3.27190971e-10] [-7.78993864e-10 6.05562783e-09 1.83502230e-09] [ 7.78993864e-10 -6.05562783e-09 1.83502230e-09] [ 7.78993864e-10 6.05562783e-09 -1.83502230e-09] [-7.78993864e-10 -6.05562783e-09 -1.83502230e-09] [-7.78993864e-10 6.05562783e-09 1.83502230e-09] [ 7.78993864e-10 -6.05562783e-09 1.83502230e-09] [ 7.78993864e-10 6.05562783e-09 -1.83502230e-09] [-7.78993864e-10 -6.05562783e-09 -1.83502230e-09] [-4.23161889e-10 6.29936992e-09 -2.00629637e-09] [ 4.23161889e-10 -6.29936992e-09 -2.00629637e-09] [ 4.23161889e-10 6.29936992e-09 2.00629637e-09] [-4.23161889e-10 -6.29936992e-09 2.00629637e-09] [-4.23161889e-10 6.29936992e-09 -2.00629637e-09] [ 4.23161889e-10 -6.29936992e-09 -2.00629637e-09] [ 4.23161889e-10 6.29936992e-09 2.00629637e-09] [-4.23161889e-10 -6.29936992e-09 2.00629637e-09] [ 2.35894748e-09 -3.78017550e-10 -3.21468134e-09] [-2.35894748e-09 3.78017550e-10 -3.21468134e-09] [-2.35894748e-09 -3.78017550e-10 3.21468134e-09] [ 2.35894748e-09 3.78017550e-10 3.21468134e-09] [ 2.35894748e-09 -3.78017550e-10 -3.21468134e-09] [-2.35894748e-09 3.78017550e-10 -3.21468134e-09] [-2.35894748e-09 -3.78017550e-10 3.21468134e-09] [ 2.35894748e-09 3.78017550e-10 3.21468134e-09] [ 2.78858451e-09 -2.10093790e-10 3.60975214e-09] [-2.78858451e-09 2.10093790e-10 3.60975214e-09] [-2.78858451e-09 -2.10093790e-10 -3.60975214e-09] [ 2.78858451e-09 2.10093790e-10 -3.60975214e-09] [ 2.78858451e-09 -2.10093790e-10 3.60975214e-09] [-2.78858451e-09 2.10093790e-10 3.60975214e-09] [-2.78858451e-09 -2.10093790e-10 -3.60975214e-09] [ 2.78858451e-09 2.10093790e-10 -3.60975214e-09]] stress = [-2.19895083e-11 -1.69203892e-11 -1.64133687e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7680641954944265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0