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 16:39:11 -64.835117 0.0342 BFGS: 1 16:39:11 -64.835285 0.0342 BFGS: 2 16:39:12 -64.846367 0.0346 BFGS: 3 16:39:12 -64.847596 0.0347 BFGS: 4 16:39:12 -64.847724 0.0347 BFGS: 5 16:39:12 -64.850915 0.0340 BFGS: 6 16:39:12 -64.854244 0.0332 BFGS: 7 16:39:12 -64.857974 0.0320 BFGS: 8 16:39:13 -64.861678 0.0305 BFGS: 9 16:39:13 -64.864196 0.0287 BFGS: 10 16:39:13 -64.864435 0.0285 BFGS: 11 16:39:14 -64.864561 0.0286 BFGS: 12 16:39:14 -64.864694 0.0286 BFGS: 13 16:39:14 -64.865091 0.0286 BFGS: 14 16:39:15 -64.865994 0.0283 BFGS: 15 16:39:15 -64.867994 0.0272 BFGS: 16 16:39:15 -64.870114 0.0258 BFGS: 17 16:39:16 -64.871950 0.0245 BFGS: 18 16:39:16 -64.873570 0.0232 BFGS: 19 16:39:17 -64.874924 0.0220 BFGS: 20 16:39:17 -64.875953 0.0209 BFGS: 21 16:39:17 -64.876626 0.0197 BFGS: 22 16:39:17 -64.876959 0.0185 BFGS: 23 16:39:18 -64.877092 0.0182 BFGS: 24 16:39:18 -64.877762 0.0170 BFGS: 25 16:39:18 -64.878700 0.0157 BFGS: 26 16:39:18 -64.880038 0.0142 BFGS: 27 16:39:18 -64.881745 0.0126 BFGS: 28 16:39:19 -64.882684 0.0117 BFGS: 29 16:39:19 -64.882874 0.0120 BFGS: 30 16:39:19 -64.882937 0.0123 BFGS: 31 16:39:19 -64.882977 0.0125 BFGS: 32 16:39:19 -64.883115 0.0126 BFGS: 33 16:39:20 -64.883394 0.0126 BFGS: 34 16:39:20 -64.883960 0.0119 BFGS: 35 16:39:20 -64.884696 0.0102 BFGS: 36 16:39:20 -64.885187 0.0087 BFGS: 37 16:39:20 -64.885385 0.0077 BFGS: 38 16:39:21 -64.885420 0.0076 BFGS: 39 16:39:21 -64.885469 0.0076 BFGS: 40 16:39:21 -64.885572 0.0076 BFGS: 41 16:39:21 -64.885815 0.0073 BFGS: 42 16:39:21 -64.886259 0.0065 BFGS: 43 16:39:21 -64.886800 0.0062 BFGS: 44 16:39:21 -64.887124 0.0058 BFGS: 45 16:39:22 -64.887203 0.0057 BFGS: 46 16:39:22 -64.887220 0.0056 BFGS: 47 16:39:22 -64.887242 0.0056 BFGS: 48 16:39:22 -64.887300 0.0056 BFGS: 49 16:39:22 -64.887431 0.0055 BFGS: 50 16:39:22 -64.887688 0.0053 BFGS: 51 16:39:23 -64.888027 0.0050 BFGS: 52 16:39:23 -64.888258 0.0048 BFGS: 53 16:39:23 -64.888320 0.0048 BFGS: 54 16:39:23 -64.888329 0.0048 BFGS: 55 16:39:24 -64.888336 0.0048 BFGS: 56 16:39:24 -64.888357 0.0048 BFGS: 57 16:39:24 -64.888400 0.0048 BFGS: 58 16:39:24 -64.888492 0.0047 BFGS: 59 16:39:24 -64.888619 0.0044 BFGS: 60 16:39:24 -64.888716 0.0041 BFGS: 61 16:39:25 -64.888749 0.0040 BFGS: 62 16:39:25 -64.888756 0.0040 BFGS: 63 16:39:25 -64.888764 0.0040 BFGS: 64 16:39:25 -64.888784 0.0040 BFGS: 65 16:39:25 -64.888828 0.0039 BFGS: 66 16:39:25 -64.888914 0.0037 BFGS: 67 16:39:26 -64.889024 0.0034 BFGS: 68 16:39:26 -64.889099 0.0031 BFGS: 69 16:39:26 -64.889119 0.0030 BFGS: 70 16:39:26 -64.889123 0.0030 BFGS: 71 16:39:27 -64.889126 0.0031 BFGS: 72 16:39:27 -64.889137 0.0031 BFGS: 73 16:39:27 -64.889159 0.0031 BFGS: 74 16:39:27 -64.889205 0.0029 BFGS: 75 16:39:27 -64.889268 0.0027 BFGS: 76 16:39:27 -64.889314 0.0027 BFGS: 77 16:39:28 -64.889328 0.0026 BFGS: 78 16:39:28 -64.889332 0.0026 BFGS: 79 16:39:28 -64.889336 0.0026 BFGS: 80 16:39:28 -64.889347 0.0026 BFGS: 81 16:39:28 -64.889371 0.0026 BFGS: 82 16:39:28 -64.889415 0.0025 BFGS: 83 16:39:29 -64.889469 0.0024 BFGS: 84 16:39:29 -64.889500 0.0023 BFGS: 85 16:39:29 -64.889508 0.0023 BFGS: 86 16:39:29 -64.889510 0.0023 BFGS: 87 16:39:29 -64.889514 0.0023 BFGS: 88 16:39:29 -64.889522 0.0023 BFGS: 89 16:39:30 -64.889539 0.0023 BFGS: 90 16:39:30 -64.889572 0.0022 BFGS: 91 16:39:30 -64.889611 0.0020 BFGS: 92 16:39:30 -64.889634 0.0018 BFGS: 93 16:39:31 -64.889640 0.0018 BFGS: 94 16:39:31 -64.889641 0.0018 BFGS: 95 16:39:31 -64.889643 0.0018 BFGS: 96 16:39:32 -64.889648 0.0018 BFGS: 97 16:39:32 -64.889658 0.0018 BFGS: 98 16:39:32 -64.889675 0.0017 BFGS: 99 16:39:32 -64.889694 0.0016 BFGS: 100 16:39:33 -64.889705 0.0015 BFGS: 101 16:39:33 -64.889707 0.0015 BFGS: 102 16:39:33 -64.889708 0.0015 BFGS: 103 16:39:34 -64.889709 0.0015 BFGS: 104 16:39:34 -64.889713 0.0015 BFGS: 105 16:39:34 -64.889720 0.0014 BFGS: 106 16:39:34 -64.889735 0.0013 BFGS: 107 16:39:34 -64.889754 0.0012 BFGS: 108 16:39:34 -64.889767 0.0011 BFGS: 109 16:39:35 -64.889770 0.0010 BFGS: 110 16:39:35 -64.889771 0.0010 BFGS: 111 16:39:35 -64.889771 0.0010 BFGS: 112 16:39:35 -64.889772 0.0010 BFGS: 113 16:39:36 -64.889774 0.0010 BFGS: 114 16:39:36 -64.889778 0.0010 BFGS: 115 16:39:36 -64.889785 0.0009 BFGS: 116 16:39:36 -64.889789 0.0009 BFGS: 117 16:39:37 -64.889791 0.0008 BFGS: 118 16:39:37 -64.889791 0.0008 BFGS: 119 16:39:37 -64.889791 0.0008 BFGS: 120 16:39:37 -64.889792 0.0008 BFGS: 121 16:39:38 -64.889793 0.0008 BFGS: 122 16:39:38 -64.889796 0.0008 BFGS: 123 16:39:38 -64.889800 0.0008 BFGS: 124 16:39:38 -64.889805 0.0008 BFGS: 125 16:39:39 -64.889807 0.0007 BFGS: 126 16:39:39 -64.889807 0.0007 BFGS: 127 16:39:39 -64.889807 0.0007 BFGS: 128 16:39:39 -64.889808 0.0007 BFGS: 129 16:39:39 -64.889809 0.0007 BFGS: 130 16:39:40 -64.889811 0.0007 BFGS: 131 16:39:40 -64.889815 0.0007 BFGS: 132 16:39:40 -64.889819 0.0007 BFGS: 133 16:39:40 -64.889822 0.0007 BFGS: 134 16:39:41 -64.889822 0.0007 BFGS: 135 16:39:41 -64.889822 0.0007 BFGS: 136 16:39:41 -64.889823 0.0007 BFGS: 137 16:39:41 -64.889823 0.0007 BFGS: 138 16:39:41 -64.889825 0.0008 BFGS: 139 16:39:41 -64.889829 0.0008 BFGS: 140 16:39:41 -64.889836 0.0008 BFGS: 141 16:39:42 -64.889844 0.0008 BFGS: 142 16:39:42 -64.889851 0.0007 BFGS: 143 16:39:42 -64.889852 0.0007 BFGS: 144 16:39:42 -64.889852 0.0007 BFGS: 145 16:39:42 -64.889853 0.0007 BFGS: 146 16:39:42 -64.889855 0.0007 BFGS: 147 16:39:43 -64.889859 0.0007 BFGS: 148 16:39:43 -64.889869 0.0006 BFGS: 149 16:39:43 -64.889888 0.0008 BFGS: 150 16:39:43 -64.889914 0.0011 BFGS: 151 16:39:43 -64.889931 0.0014 BFGS: 152 16:39:44 -64.889937 0.0014 BFGS: 153 16:39:44 -64.889939 0.0014 BFGS: 154 16:39:44 -64.889942 0.0013 BFGS: 155 16:39:44 -64.889948 0.0012 BFGS: 156 16:39:45 -64.889963 0.0012 BFGS: 157 16:39:45 -64.889990 0.0011 BFGS: 158 16:39:45 -64.890020 0.0009 BFGS: 159 16:39:46 -64.890036 0.0006 BFGS: 160 16:39:46 -64.890039 0.0007 BFGS: 161 16:39:46 -64.890040 0.0007 BFGS: 162 16:39:47 -64.890040 0.0007 BFGS: 163 16:39:47 -64.890043 0.0008 BFGS: 164 16:39:47 -64.890048 0.0008 BFGS: 165 16:39:47 -64.890059 0.0008 BFGS: 166 16:39:48 -64.890077 0.0009 BFGS: 167 16:39:48 -64.890094 0.0010 BFGS: 168 16:39:48 -64.890101 0.0009 BFGS: 169 16:39:48 -64.890102 0.0008 BFGS: 170 16:39:48 -64.890103 0.0008 BFGS: 171 16:39:49 -64.890103 0.0007 BFGS: 172 16:39:49 -64.890108 0.0008 BFGS: 173 16:39:49 -64.890114 0.0009 BFGS: 174 16:39:50 -64.890120 0.0008 BFGS: 175 16:39:50 -64.890123 0.0007 BFGS: 176 16:39:50 -64.890123 0.0007 BFGS: 177 16:39:50 -64.890124 0.0007 BFGS: 178 16:39:50 -64.890124 0.0006 BFGS: 179 16:39:50 -64.890125 0.0006 BFGS: 180 16:39:50 -64.890127 0.0005 BFGS: 181 16:39:51 -64.890131 0.0004 BFGS: 182 16:39:51 -64.890137 0.0004 BFGS: 183 16:39:51 -64.890146 0.0004 BFGS: 184 16:39:51 -64.890149 0.0006 BFGS: 185 16:39:52 -64.890150 0.0006 BFGS: 186 16:39:52 -64.890150 0.0006 BFGS: 187 16:39:52 -64.890150 0.0006 BFGS: 188 16:39:52 -64.890150 0.0006 BFGS: 189 16:39:52 -64.890151 0.0007 BFGS: 190 16:39:52 -64.890154 0.0007 BFGS: 191 16:39:52 -64.890159 0.0007 BFGS: 192 16:39:52 -64.890168 0.0006 BFGS: 193 16:39:53 -64.890174 0.0005 BFGS: 194 16:39:53 -64.890180 0.0004 BFGS: 195 16:39:53 -64.890180 0.0004 BFGS: 196 16:39:53 -64.890180 0.0004 BFGS: 197 16:39:53 -64.890180 0.0004 BFGS: 198 16:39:53 -64.890180 0.0004 BFGS: 199 16:39:53 -64.890181 0.0004 BFGS: 200 16:39:53 -64.890185 0.0004 BFGS: 201 16:39:53 -64.890186 0.0004 BFGS: 202 16:39:53 -64.890188 0.0004 BFGS: 203 16:39:53 -64.890191 0.0004 BFGS: 204 16:39:53 -64.890195 0.0002 BFGS: 205 16:39:54 -64.890195 0.0002 BFGS: 206 16:39:54 -64.890195 0.0002 BFGS: 207 16:39:54 -64.890195 0.0002 BFGS: 208 16:39:54 -64.890196 0.0002 BFGS: 209 16:39:54 -64.890196 0.0002 BFGS: 210 16:39:54 -64.890196 0.0003 BFGS: 211 16:39:54 -64.890197 0.0003 BFGS: 212 16:39:54 -64.890199 0.0003 BFGS: 213 16:39:54 -64.890201 0.0003 BFGS: 214 16:39:54 -64.890203 0.0002 BFGS: 215 16:39:54 -64.890204 0.0002 BFGS: 216 16:39:55 -64.890204 0.0002 BFGS: 217 16:39:55 -64.890204 0.0002 BFGS: 218 16:39:55 -64.890204 0.0002 BFGS: 219 16:39:55 -64.890204 0.0002 BFGS: 220 16:39:55 -64.890204 0.0001 BFGS: 221 16:39:55 -64.890205 0.0001 BFGS: 222 16:39:55 -64.890206 0.0002 BFGS: 223 16:39:55 -64.890207 0.0001 BFGS: 224 16:39:55 -64.890207 0.0001 BFGS: 225 16:39:55 -64.890208 0.0001 BFGS: 226 16:39:56 -64.890208 0.0001 BFGS: 227 16:39:56 -64.890208 0.0001 BFGS: 228 16:39:56 -64.890208 0.0001 BFGS: 229 16:39:56 -64.890208 0.0001 BFGS: 230 16:39:56 -64.890208 0.0001 BFGS: 231 16:39:56 -64.890208 0.0001 BFGS: 232 16:39:56 -64.890208 0.0001 BFGS: 233 16:39:56 -64.890209 0.0001 BFGS: 234 16:39:57 -64.890209 0.0000 BFGS: 235 16:39:57 -64.890209 0.0000 BFGS: 236 16:39:57 -64.890209 0.0000 BFGS: 237 16:39:57 -64.890209 0.0000 BFGS: 238 16:39:57 -64.890209 0.0000 BFGS: 239 16:39:58 -64.890209 0.0000 BFGS: 240 16:39:58 -64.890209 0.0000 BFGS: 241 16:39:58 -64.890209 0.0000 BFGS: 242 16:39:58 -64.890209 0.0000 BFGS: 243 16:39:58 -64.890209 0.0000 BFGS: 244 16:39:58 -64.890209 0.0000 BFGS: 245 16:39:59 -64.890209 0.0000 BFGS: 246 16:39:59 -64.890209 0.0000 BFGS: 247 16:39:59 -64.890209 0.0000 BFGS: 248 16:39:59 -64.890209 0.0000 BFGS: 249 16:39:59 -64.890209 0.0000 BFGS: 250 16:39:59 -64.890209 0.0000 BFGS: 251 16:40:00 -64.890209 0.0000 BFGS: 252 16:40:00 -64.890209 0.0000 BFGS: 253 16:40:00 -64.890209 0.0000 BFGS: 254 16:40:00 -64.890209 0.0000 BFGS: 255 16:40:00 -64.890210 0.0000 BFGS: 256 16:40:00 -64.890210 0.0001 BFGS: 257 16:40:00 -64.890210 0.0001 BFGS: 258 16:40:00 -64.890191 0.0003 BFGS: 259 16:40:01 -64.890210 0.0001 BFGS: 260 16:40:01 -64.890210 0.0001 BFGS: 261 16:40:01 -64.890210 0.0001 BFGS: 262 16:40:01 -64.890210 0.0001 BFGS: 263 16:40:01 -64.890210 0.0001 BFGS: 264 16:40:01 -64.890210 0.0001 BFGS: 265 16:40:02 -64.890210 0.0001 BFGS: 266 16:40:02 -64.890210 0.0001 BFGS: 267 16:40:02 -64.890210 0.0001 BFGS: 268 16:40:02 -64.890210 0.0000 BFGS: 269 16:40:02 -64.890210 0.0000 BFGS: 270 16:40:02 -64.890210 0.0000 BFGS: 271 16:40:02 -64.890210 0.0000 BFGS: 272 16:40:03 -64.890211 0.0001 BFGS: 273 16:40:03 -64.890211 0.0001 BFGS: 274 16:40:03 -64.890166 0.0004 BFGS: 275 16:40:03 -64.890212 0.0001 BFGS: 276 16:40:03 -64.890212 0.0001 BFGS: 277 16:40:03 -64.890212 0.0001 BFGS: 278 16:40:03 -64.890212 0.0001 BFGS: 279 16:40:04 -64.890212 0.0001 BFGS: 280 16:40:04 -64.890212 0.0001 BFGS: 281 16:40:04 -64.890212 0.0001 BFGS: 282 16:40:04 -64.890212 0.0001 BFGS: 283 16:40:04 -64.890212 0.0001 BFGS: 284 16:40:04 -64.890213 0.0001 BFGS: 285 16:40:04 -64.890213 0.0001 BFGS: 286 16:40:04 -64.890213 0.0001 BFGS: 287 16:40:04 -64.890213 0.0001 BFGS: 288 16:40:05 -64.890214 0.0000 BFGS: 289 16:40:05 -64.890214 0.0000 BFGS: 290 16:40:05 -64.890214 0.0000 BFGS: 291 16:40:05 -64.890214 0.0000 BFGS: 292 16:40:05 -64.890214 0.0000 BFGS: 293 16:40:05 -64.890214 0.0000 BFGS: 294 16:40:05 -64.890214 0.0000 BFGS: 295 16:40:06 -64.890214 0.0000 BFGS: 296 16:40:06 -64.890214 0.0000 BFGS: 297 16:40:06 -64.890214 0.0000 BFGS: 298 16:40:06 -64.890214 0.0000 BFGS: 299 16:40:06 -64.890214 0.0000 BFGS: 300 16:40:06 -64.890214 0.0000 BFGS: 301 16:40:06 -64.890214 0.0000 BFGS: 302 16:40:06 -64.890214 0.0000 BFGS: 303 16:40:07 -64.890214 0.0000 BFGS: 304 16:40:07 -64.890214 0.0000 BFGS: 305 16:40:07 -64.890214 0.0000 BFGS: 306 16:40:07 -64.890214 0.0000 BFGS: 307 16:40:07 -64.890214 0.0000 BFGS: 308 16:40:07 -64.890214 0.0000 BFGS: 309 16:40:07 -64.890214 0.0000 BFGS: 310 16:40:07 -64.890214 0.0000 BFGS: 311 16:40:08 -64.890214 0.0000 BFGS: 312 16:40:08 -64.890214 0.0000 BFGS: 313 16:40:08 -64.890214 0.0000 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