element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 14:26:22 -1311.917228 0.903467 BFGS: 1 14:26:23 -1312.399528 0.587833 BFGS: 2 14:26:23 -1312.778141 0.367548 BFGS: 3 14:26:23 -1312.845273 0.295276 BFGS: 4 14:26:23 -1312.878852 0.232512 BFGS: 5 14:26:23 -1312.896829 0.235985 BFGS: 6 14:26:23 -1312.911975 0.227743 BFGS: 7 14:26:23 -1312.921300 0.213424 BFGS: 8 14:26:24 -1312.929197 0.201243 BFGS: 9 14:26:24 -1312.936734 0.200424 BFGS: 10 14:26:24 -1312.945741 0.193144 BFGS: 11 14:26:24 -1312.959375 0.178333 BFGS: 12 14:26:24 -1312.973668 0.196274 BFGS: 13 14:26:24 -1312.992231 0.203348 BFGS: 14 14:26:25 -1313.008667 0.198147 BFGS: 15 14:26:25 -1313.024811 0.184673 BFGS: 16 14:26:25 -1313.040542 0.172386 BFGS: 17 14:26:25 -1313.057825 0.164262 BFGS: 18 14:26:25 -1313.073501 0.148876 BFGS: 19 14:26:25 -1313.086733 0.127206 BFGS: 20 14:26:26 -1313.096880 0.099960 BFGS: 21 14:26:26 -1313.101080 0.067810 BFGS: 22 14:26:26 -1313.101184 0.034893 BFGS: 23 14:26:26 -1313.101777 0.028706 BFGS: 24 14:26:26 -1313.102911 0.028676 BFGS: 25 14:26:27 -1313.103780 0.032604 BFGS: 26 14:26:27 -1313.104346 0.026478 BFGS: 27 14:26:27 -1313.104497 0.013807 BFGS: 28 14:26:27 -1313.104604 0.010360 BFGS: 29 14:26:27 -1313.104684 0.008833 BFGS: 30 14:26:28 -1313.104689 0.008086 BFGS: 31 14:26:28 -1313.104730 0.007716 BFGS: 32 14:26:28 -1313.104728 0.007529 BFGS: 33 14:26:28 -1313.104758 0.007578 BFGS: 34 14:26:28 -1313.104793 0.007757 BFGS: 35 14:26:28 -1313.104801 0.007984 BFGS: 36 14:26:29 -1313.104846 0.008123 BFGS: 37 14:26:29 -1313.104948 0.007758 BFGS: 38 14:26:29 -1313.105124 0.006708 BFGS: 39 14:26:29 -1313.105264 0.006061 BFGS: 40 14:26:29 -1313.102380 0.002935 BFGS: 41 14:26:30 -1313.102397 0.000681 BFGS: 42 14:26:30 -1313.102373 0.000159 BFGS: 43 14:26:30 -1313.102380 0.000060 BFGS: 44 14:26:30 -1313.102392 0.000024 BFGS: 45 14:26:30 -1313.102395 0.000002 BFGS: 46 14:26:30 -1313.102389 0.000001 BFGS: 47 14:26:31 -1313.102410 0.000001 BFGS: 48 14:26:31 -1313.102386 0.000001 BFGS: 49 14:26:31 -1313.102394 0.000002 BFGS: 50 14:26:31 -1313.102398 0.000001 BFGS: 51 14:26:31 -1313.102387 0.000002 BFGS: 52 14:26:31 -1313.102398 0.000000 BFGS: 53 14:26:31 -1313.102392 0.000001 BFGS: 54 14:26:31 -1313.102403 0.000000 BFGS: 55 14:26:32 -1313.102398 0.000000 BFGS: 56 14:26:32 -1313.102393 0.000001 BFGS: 57 14:26:32 -1313.102391 0.000001 BFGS: 58 14:26:32 -1313.102402 0.000001 BFGS: 59 14:26:32 -1313.102399 0.000000 BFGS: 60 14:26:32 -1313.102391 0.000001 BFGS: 61 14:26:32 -1313.102403 0.000000 BFGS: 62 14:26:32 -1313.102398 0.000000 BFGS: 63 14:26:32 -1313.102391 0.000001 BFGS: 64 14:26:33 -1313.102399 0.000000 BFGS: 65 14:26:33 -1313.102402 0.000000 BFGS: 66 14:26:33 -1313.102388 0.000001 BFGS: 67 14:26:33 -1313.102402 0.000000 BFGS: 68 14:26:33 -1313.102399 0.000000 BFGS: 69 14:26:33 -1313.102391 0.000001 BFGS: 70 14:26:33 -1313.102399 0.000000 BFGS: 71 14:26:33 -1313.102402 0.000000 BFGS: 72 14:26:33 -1313.102388 0.000001 BFGS: 73 14:26:34 -1313.102402 0.000000 BFGS: 74 14:26:34 -1313.102399 0.000000 BFGS: 75 14:26:34 -1313.102391 0.000001 BFGS: 76 14:26:34 -1313.102399 0.000000 BFGS: 77 14:26:34 -1313.102402 0.000000 BFGS: 78 14:26:34 -1313.102388 0.000001 BFGS: 79 14:26:34 -1313.102402 0.000000 BFGS: 80 14:26:34 -1313.102399 0.000000 BFGS: 81 14:26:34 -1313.102391 0.000001 BFGS: 82 14:26:35 -1313.102399 0.000000 BFGS: 83 14:26:35 -1313.102402 0.000000 BFGS: 84 14:26:35 -1313.102388 0.000001 BFGS: 85 14:26:35 -1313.102402 0.000000 BFGS: 86 14:26:35 -1313.102399 0.000000 BFGS: 87 14:26:35 -1313.102392 0.000001 BFGS: 88 14:26:35 -1313.102399 0.000000 BFGS: 89 14:26:35 -1313.102402 0.000000 BFGS: 90 14:26:35 -1313.102388 0.000001 BFGS: 91 14:26:36 -1313.102402 0.000000 BFGS: 92 14:26:36 -1313.102399 0.000000 BFGS: 93 14:26:36 -1313.102392 0.000001 BFGS: 94 14:26:36 -1313.102399 0.000000 BFGS: 95 14:26:36 -1313.102402 0.000000 BFGS: 96 14:26:36 -1313.102388 0.000001 BFGS: 97 14:26:36 -1313.102402 0.000000 BFGS: 98 14:26:36 -1313.102399 0.000000 BFGS: 99 14:26:36 -1313.102392 0.000001 BFGS: 100 14:26:36 -1313.102399 0.000000 BFGS: 101 14:26:37 -1313.102402 0.000000 BFGS: 102 14:26:37 -1313.102388 0.000001 BFGS: 103 14:26:37 -1313.102402 0.000000 BFGS: 104 14:26:37 -1313.102399 0.000000 BFGS: 105 14:26:37 -1313.102392 0.000001 BFGS: 106 14:26:37 -1313.102399 0.000000 BFGS: 107 14:26:37 -1313.102402 0.000000 BFGS: 108 14:26:37 -1313.102388 0.000001 BFGS: 109 14:26:37 -1313.102402 0.000000 BFGS: 110 14:26:38 -1313.102399 0.000000 BFGS: 111 14:26:38 -1313.102392 0.000001 BFGS: 112 14:26:38 -1313.102399 0.000000 BFGS: 113 14:26:38 -1313.102402 0.000000 BFGS: 114 14:26:38 -1313.102388 0.000001 BFGS: 115 14:26:38 -1313.102402 0.000000 BFGS: 116 14:26:38 -1313.102399 0.000000 BFGS: 117 14:26:38 -1313.102392 0.000001 BFGS: 118 14:26:38 -1313.102399 0.000000 BFGS: 119 14:26:39 -1313.102402 0.000000 BFGS: 120 14:26:39 -1313.102388 0.000001 BFGS: 121 14:26:39 -1313.102402 0.000000 BFGS: 122 14:26:39 -1313.102399 0.000000 BFGS: 123 14:26:39 -1313.102392 0.000001 BFGS: 124 14:26:39 -1313.102399 0.000000 BFGS: 125 14:26:39 -1313.102402 0.000000 BFGS: 126 14:26:39 -1313.102388 0.000001 BFGS: 127 14:26:39 -1313.102402 0.000000 BFGS: 128 14:26:40 -1313.102399 0.000000 BFGS: 129 14:26:40 -1313.102392 0.000001 BFGS: 130 14:26:40 -1313.102399 0.000000 BFGS: 131 14:26:40 -1313.102402 0.000000 BFGS: 132 14:26:40 -1313.102388 0.000001 BFGS: 133 14:26:40 -1313.102402 0.000000 BFGS: 134 14:26:40 -1313.102399 0.000000 BFGS: 135 14:26:40 -1313.102392 0.000001 BFGS: 136 14:26:40 -1313.102399 0.000000 BFGS: 137 14:26:41 -1313.102402 0.000000 BFGS: 138 14:26:41 -1313.102388 0.000001 BFGS: 139 14:26:41 -1313.102402 0.000000 BFGS: 140 14:26:41 -1313.102399 0.000000 BFGS: 141 14:26:41 -1313.102392 0.000001 BFGS: 142 14:26:41 -1313.102399 0.000000 BFGS: 143 14:26:41 -1313.102402 0.000000 BFGS: 144 14:26:41 -1313.102388 0.000001 BFGS: 145 14:26:41 -1313.102402 0.000000 BFGS: 146 14:26:42 -1313.102399 0.000000 BFGS: 147 14:26:42 -1313.102392 0.000001 BFGS: 148 14:26:42 -1313.102399 0.000000 BFGS: 149 14:26:42 -1313.102402 0.000000 BFGS: 150 14:26:42 -1313.102388 0.000001 BFGS: 151 14:26:42 -1313.102402 0.000000 BFGS: 152 14:26:42 -1313.102399 0.000000 BFGS: 153 14:26:42 -1313.102392 0.000001 BFGS: 154 14:26:42 -1313.102399 0.000000 BFGS: 155 14:26:43 -1313.102402 0.000000 BFGS: 156 14:26:43 -1313.102388 0.000001 BFGS: 157 14:26:43 -1313.102402 0.000000 BFGS: 158 14:26:43 -1313.102399 0.000000 BFGS: 159 14:26:43 -1313.102392 0.000001 BFGS: 160 14:26:43 -1313.102399 0.000000 BFGS: 161 14:26:43 -1313.102402 0.000000 BFGS: 162 14:26:43 -1313.102388 0.000001 BFGS: 163 14:26:43 -1313.102402 0.000000 BFGS: 164 14:26:44 -1313.102399 0.000000 BFGS: 165 14:26:44 -1313.102392 0.000001 BFGS: 166 14:26:44 -1313.102399 0.000000 BFGS: 167 14:26:44 -1313.102402 0.000000 BFGS: 168 14:26:44 -1313.102388 0.000001 BFGS: 169 14:26:44 -1313.102402 0.000000 BFGS: 170 14:26:44 -1313.102399 0.000000 BFGS: 171 14:26:44 -1313.102392 0.000001 BFGS: 172 14:26:44 -1313.102399 0.000000 BFGS: 173 14:26:45 -1313.102402 0.000000 BFGS: 174 14:26:45 -1313.102388 0.000001 BFGS: 175 14:26:45 -1313.102402 0.000000 BFGS: 176 14:26:45 -1313.102399 0.000000 BFGS: 177 14:26:45 -1313.102392 0.000001 BFGS: 178 14:26:45 -1313.102399 0.000000 BFGS: 179 14:26:45 -1313.102402 0.000000 BFGS: 180 14:26:45 -1313.102388 0.000001 BFGS: 181 14:26:45 -1313.102402 0.000000 BFGS: 182 14:26:46 -1313.102399 0.000000 BFGS: 183 14:26:46 -1313.102392 0.000001 BFGS: 184 14:26:46 -1313.102399 0.000000 BFGS: 185 14:26:46 -1313.102402 0.000000 BFGS: 186 14:26:46 -1313.102388 0.000001 BFGS: 187 14:26:46 -1313.102402 0.000000 BFGS: 188 14:26:46 -1313.102399 0.000000 BFGS: 189 14:26:46 -1313.102392 0.000001 BFGS: 190 14:26:46 -1313.102399 0.000000 BFGS: 191 14:26:47 -1313.102402 0.000000 BFGS: 192 14:26:47 -1313.102388 0.000001 BFGS: 193 14:26:47 -1313.102402 0.000000 BFGS: 194 14:26:47 -1313.102399 0.000000 BFGS: 195 14:26:47 -1313.102392 0.000001 BFGS: 196 14:26:47 -1313.102399 0.000000 BFGS: 197 14:26:47 -1313.102402 0.000000 BFGS: 198 14:26:47 -1313.102388 0.000001 BFGS: 199 14:26:47 -1313.102402 0.000000 BFGS: 200 14:26:47 -1313.102399 0.000000 BFGS: 201 14:26:48 -1313.102392 0.000001 BFGS: 202 14:26:48 -1313.102399 0.000000 BFGS: 203 14:26:48 -1313.102402 0.000000 BFGS: 204 14:26:48 -1313.102388 0.000001 BFGS: 205 14:26:48 -1313.102402 0.000000 BFGS: 206 14:26:48 -1313.102399 0.000000 BFGS: 207 14:26:48 -1313.102392 0.000001 BFGS: 208 14:26:48 -1313.102399 0.000000 BFGS: 209 14:26:48 -1313.102402 0.000000 BFGS: 210 14:26:49 -1313.102388 0.000001 BFGS: 211 14:26:49 -1313.102402 0.000000 BFGS: 212 14:26:49 -1313.102399 0.000000 BFGS: 213 14:26:49 -1313.102392 0.000001 BFGS: 214 14:26:49 -1313.102399 0.000000 BFGS: 215 14:26:49 -1313.102402 0.000000 BFGS: 216 14:26:49 -1313.102388 0.000001 BFGS: 217 14:26:49 -1313.102402 0.000000 BFGS: 218 14:26:49 -1313.102399 0.000000 BFGS: 219 14:26:50 -1313.102392 0.000001 BFGS: 220 14:26:50 -1313.102399 0.000000 BFGS: 221 14:26:50 -1313.102402 0.000000 BFGS: 222 14:26:50 -1313.102388 0.000001 BFGS: 223 14:26:50 -1313.102402 0.000000 BFGS: 224 14:26:50 -1313.102399 0.000000 BFGS: 225 14:26:50 -1313.102392 0.000001 BFGS: 226 14:26:50 -1313.102399 0.000000 BFGS: 227 14:26:50 -1313.102402 0.000000 BFGS: 228 14:26:51 -1313.102388 0.000001 BFGS: 229 14:26:51 -1313.102402 0.000000 BFGS: 230 14:26:51 -1313.102399 0.000000 BFGS: 231 14:26:51 -1313.102392 0.000001 BFGS: 232 14:26:51 -1313.102399 0.000000 BFGS: 233 14:26:51 -1313.102402 0.000000 BFGS: 234 14:26:51 -1313.102388 0.000001 BFGS: 235 14:26:51 -1313.102402 0.000000 BFGS: 236 14:26:51 -1313.102399 0.000000 BFGS: 237 14:26:51 -1313.102392 0.000001 BFGS: 238 14:26:52 -1313.102399 0.000000 BFGS: 239 14:26:52 -1313.102402 0.000000 BFGS: 240 14:26:52 -1313.102388 0.000001 BFGS: 241 14:26:52 -1313.102402 0.000000 BFGS: 242 14:26:52 -1313.102399 0.000000 BFGS: 243 14:26:52 -1313.102392 0.000001 BFGS: 244 14:26:52 -1313.102399 0.000000 BFGS: 245 14:26:52 -1313.102402 0.000000 BFGS: 246 14:26:53 -1313.102388 0.000001 BFGS: 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14:35:17 -1313.102402 0.000000 BFGS: 9956 14:35:17 -1313.102399 0.000000 BFGS: 9957 14:35:17 -1313.102392 0.000001 BFGS: 9958 14:35:17 -1313.102399 0.000000 BFGS: 9959 14:35:17 -1313.102402 0.000000 BFGS: 9960 14:35:17 -1313.102388 0.000001 BFGS: 9961 14:35:17 -1313.102402 0.000000 BFGS: 9962 14:35:17 -1313.102399 0.000000 BFGS: 9963 14:35:17 -1313.102392 0.000001 BFGS: 9964 14:35:17 -1313.102399 0.000000 BFGS: 9965 14:35:17 -1313.102402 0.000000 BFGS: 9966 14:35:17 -1313.102388 0.000001 BFGS: 9967 14:35:17 -1313.102402 0.000000 BFGS: 9968 14:35:17 -1313.102399 0.000000 BFGS: 9969 14:35:18 -1313.102392 0.000001 BFGS: 9970 14:35:18 -1313.102399 0.000000 BFGS: 9971 14:35:18 -1313.102402 0.000000 BFGS: 9972 14:35:18 -1313.102388 0.000001 BFGS: 9973 14:35:18 -1313.102402 0.000000 BFGS: 9974 14:35:18 -1313.102399 0.000000 BFGS: 9975 14:35:18 -1313.102392 0.000001 BFGS: 9976 14:35:18 -1313.102399 0.000000 BFGS: 9977 14:35:18 -1313.102402 0.000000 BFGS: 9978 14:35:18 -1313.102388 0.000001 BFGS: 9979 14:35:18 -1313.102402 0.000000 BFGS: 9980 14:35:18 -1313.102399 0.000000 BFGS: 9981 14:35:18 -1313.102392 0.000001 BFGS: 9982 14:35:18 -1313.102399 0.000000 BFGS: 9983 14:35:18 -1313.102402 0.000000 BFGS: 9984 14:35:18 -1313.102388 0.000001 BFGS: 9985 14:35:18 -1313.102402 0.000000 BFGS: 9986 14:35:18 -1313.102399 0.000000 BFGS: 9987 14:35:18 -1313.102392 0.000001 BFGS: 9988 14:35:18 -1313.102399 0.000000 BFGS: 9989 14:35:19 -1313.102402 0.000000 BFGS: 9990 14:35:19 -1313.102388 0.000001 BFGS: 9991 14:35:19 -1313.102402 0.000000 BFGS: 9992 14:35:19 -1313.102399 0.000000 BFGS: 9993 14:35:19 -1313.102392 0.000001 BFGS: 9994 14:35:19 -1313.102399 0.000000 BFGS: 9995 14:35:19 -1313.102402 0.000000 BFGS: 9996 14:35:19 -1313.102388 0.000001 BFGS: 9997 14:35:19 -1313.102402 0.000000 BFGS: 9998 14:35:19 -1313.102399 0.000000 BFGS: 9999 14:35:19 -1313.102392 0.000001 BFGS: 10000 14:35:19 -1313.102399 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0298831294123978e-07 eV/Angstrom Maximum stress component: 2.3258134279050617e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.45430605e-32 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 6.09524099e-31 8.75000000e-01] [2.50000000e-01 3.69455784e-31 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [1.41322803e-31 7.50000000e-01 1.25000000e-01] [0.00000000e+00 0.00000000e+00 6.26665794e-02] [5.00000000e-01 5.00000000e-01 5.62666579e-01] [0.00000000e+00 5.00000000e-01 3.12666579e-01] [5.00000000e-01 3.66338013e-31 8.12666579e-01] [5.00000000e-01 2.80599329e-32 6.87333421e-01] [0.00000000e+00 5.00000000e-01 1.87333421e-01] [5.00000000e-01 5.00000000e-01 4.37333421e-01] [2.14440667e-32 0.00000000e+00 9.37333421e-01] [0.00000000e+00 2.86123785e-01 7.30661970e-01] [5.00000000e-01 2.13876215e-01 2.30661970e-01] [7.13876215e-01 5.00000000e-01 9.80661970e-01] [7.86123785e-01 3.64779128e-31 4.80661970e-01] [5.00000000e-01 2.86123785e-01 1.93380302e-02] [0.00000000e+00 2.13876215e-01 5.19338030e-01] [7.86123785e-01 5.00000000e-01 7.69338030e-01] [7.13876215e-01 0.00000000e+00 2.69338030e-01] [2.86123785e-01 9.66508801e-32 2.69338030e-01] [2.13876215e-01 5.00000000e-01 7.69338030e-01] [2.13876215e-01 3.30093933e-31 4.80661970e-01] [2.86123785e-01 5.00000000e-01 9.80661970e-01] [5.00000000e-01 7.86123785e-01 2.30661970e-01] [0.00000000e+00 7.13876215e-01 7.30661970e-01] [0.00000000e+00 7.86123785e-01 5.19338030e-01] [5.00000000e-01 7.13876215e-01 1.93380302e-02] [3.31919892e-01 7.75965543e-01 5.41977608e-01] [1.68080108e-01 7.24034457e-01 4.19776077e-02] [2.24034457e-01 8.31919892e-01 7.91977608e-01] [2.75965543e-01 6.68080108e-01 2.91977608e-01] [1.68080108e-01 7.75965543e-01 2.08022392e-01] [3.31919892e-01 7.24034457e-01 7.08022392e-01] [2.75965543e-01 8.31919892e-01 9.58022392e-01] [2.24034457e-01 6.68080108e-01 4.58022392e-01] [6.68080108e-01 7.24034457e-01 7.08022392e-01] [8.31919892e-01 7.75965543e-01 2.08022392e-01] [7.75965543e-01 6.68080108e-01 4.58022392e-01] [7.24034457e-01 8.31919892e-01 9.58022392e-01] [8.31919892e-01 7.24034457e-01 4.19776077e-02] [6.68080108e-01 7.75965543e-01 5.41977608e-01] [7.24034457e-01 6.68080108e-01 2.91977608e-01] [7.75965543e-01 8.31919892e-01 7.91977608e-01] [8.31919892e-01 2.75965543e-01 4.19776077e-02] [6.68080108e-01 2.24034457e-01 5.41977608e-01] [7.24034457e-01 3.31919892e-01 2.91977608e-01] [7.75965543e-01 1.68080108e-01 7.91977608e-01] [6.68080108e-01 2.75965543e-01 7.08022392e-01] [8.31919892e-01 2.24034457e-01 2.08022392e-01] [7.75965543e-01 3.31919892e-01 4.58022392e-01] [7.24034457e-01 1.68080108e-01 9.58022392e-01] [1.68080108e-01 2.24034457e-01 2.08022392e-01] [3.31919892e-01 2.75965543e-01 7.08022392e-01] [2.75965543e-01 1.68080108e-01 9.58022392e-01] [2.24034457e-01 3.31919892e-01 4.58022392e-01] [3.31919892e-01 2.24034457e-01 5.41977608e-01] [1.68080108e-01 2.75965543e-01 4.19776077e-02] [2.24034457e-01 1.68080108e-01 7.91977608e-01] [2.75965543e-01 3.31919892e-01 2.91977608e-01] [3.06802473e-01 3.06802473e-01 0.00000000e+00] [1.93197527e-01 1.93197527e-01 5.00000000e-01] [6.93197527e-01 8.06802473e-01 2.50000000e-01] [8.06802473e-01 6.93197527e-01 7.50000000e-01] [1.93197527e-01 3.06802473e-01 7.50000000e-01] [3.06802473e-01 1.93197527e-01 2.50000000e-01] [8.06802473e-01 8.06802473e-01 5.00000000e-01] [6.93197527e-01 6.93197527e-01 0.00000000e+00] [6.93197527e-01 1.93197527e-01 2.50000000e-01] [8.06802473e-01 3.06802473e-01 7.50000000e-01] [3.06802473e-01 6.93197527e-01 3.15973481e-32] [1.93197527e-01 8.06802473e-01 5.00000000e-01] [8.06802473e-01 1.93197527e-01 5.00000000e-01] [6.93197527e-01 3.06802473e-01 1.74923808e-31] [1.93197527e-01 6.93197527e-01 7.50000000e-01] [3.06802473e-01 8.06802473e-01 2.50000000e-01] [0.00000000e+00 7.96441959e-01 6.83794057e-02] [5.00000000e-01 7.03558041e-01 5.68379406e-01] [2.03558041e-01 5.00000000e-01 3.18379406e-01] [2.96441959e-01 2.13567267e-31 8.18379406e-01] [5.00000000e-01 7.96441959e-01 6.81620594e-01] [7.72119999e-32 7.03558041e-01 1.81620594e-01] [2.96441959e-01 5.00000000e-01 4.31620594e-01] [2.03558041e-01 0.00000000e+00 9.31620594e-01] [7.96441959e-01 0.00000000e+00 9.31620594e-01] [7.03558041e-01 5.00000000e-01 4.31620594e-01] [7.03558041e-01 3.58543588e-31 8.18379406e-01] [7.96441959e-01 5.00000000e-01 3.18379406e-01] [5.00000000e-01 2.96441959e-01 5.68379406e-01] [1.62638560e-31 2.03558041e-01 6.83794057e-02] [0.00000000e+00 2.96441959e-01 1.81620594e-01] [5.00000000e-01 2.03558041e-01 6.81620594e-01]] cellpar = Cell([[7.906901632443721, -1.1603117425330563e-37, 1.5010057621950804e-39], [-3.254934685978778e-38, 7.906901632443721, -1.1961438543955697e-17], [6.552434326721235e-38, -4.18830411510171e-17, 27.745471145980154]]) forces = [[-3.30813394e-66 2.11455320e-45 -1.40078832e-27] [ 2.88118606e-66 -4.98995646e-28 3.50197080e-28] [-5.48895211e-28 8.05485623e-66 -1.04199459e-67] [ 1.65406697e-66 -1.05727660e-45 7.00394159e-28] [ 3.99196517e-28 -5.85807726e-66 7.57814249e-68] [ 1.49698694e-28 -7.79680697e-31 -8.75492699e-28] [-3.92975216e-66 -4.98995646e-29 -1.75098540e-27] [-1.16952105e-30 -1.99598259e-28 3.01949160e-46] [ 1.26698113e-30 4.96547486e-27 -3.02493660e-09] [-7.14375989e-48 5.16507312e-27 -3.02493660e-09] [-2.99397388e-28 4.56393930e-27 -3.02493660e-09] [-1.99598259e-28 4.56004089e-27 -3.02493660e-09] [-6.23744558e-30 -4.56627834e-27 3.02493660e-09] [-2.14412192e-30 -5.11517355e-27 3.02493660e-09] [ 7.14375989e-48 -4.56471898e-27 3.02493660e-09] [ 2.99397388e-28 -4.56627834e-27 3.02493660e-09] [ 9.97991293e-29 6.81384772e-08 -7.57232357e-08] [ 1.01667358e-46 -6.81384772e-08 -7.57232357e-08] [-6.81384772e-08 1.14307642e-25 -7.57232357e-08] [ 6.81384772e-08 1.14507241e-25 -7.57232357e-08] [-1.01667358e-46 6.81384772e-08 7.57232357e-08] [-1.87123367e-28 -6.81384772e-08 7.57232357e-08] [ 6.81384772e-08 -1.14794163e-25 7.57232357e-08] [-6.81384772e-08 -1.13908446e-25 7.57232357e-08] [ 6.81384772e-08 -1.14307642e-25 7.57232357e-08] [-6.81384772e-08 -1.14407442e-25 7.57232357e-08] [-6.81384772e-08 1.14108044e-25 -7.57232357e-08] [ 6.81384772e-08 1.14457341e-25 -7.57232357e-08] [ 1.99598259e-28 6.81384772e-08 -7.57232357e-08] [ 4.98995646e-29 -6.81384772e-08 -7.57232357e-08] [-1.24748912e-29 6.81384772e-08 7.57232357e-08] [-1.99598259e-28 -6.81384772e-08 7.57232357e-08] [ 2.90810373e-08 -3.65796250e-08 4.58913442e-08] [-2.90810373e-08 3.65796250e-08 4.58913442e-08] [ 3.65796250e-08 2.90810373e-08 4.58913442e-08] [-3.65796250e-08 -2.90810373e-08 4.58913442e-08] [-2.90810373e-08 -3.65796250e-08 -4.58913442e-08] [ 2.90810373e-08 3.65796250e-08 -4.58913442e-08] [-3.65796250e-08 2.90810373e-08 -4.58913442e-08] [ 3.65796250e-08 -2.90810373e-08 -4.58913442e-08] [-2.90810373e-08 3.65796250e-08 -4.58913442e-08] [ 2.90810373e-08 -3.65796250e-08 -4.58913442e-08] [-3.65796250e-08 -2.90810373e-08 -4.58913442e-08] [ 3.65796250e-08 2.90810373e-08 -4.58913442e-08] [ 2.90810373e-08 3.65796250e-08 4.58913442e-08] [-2.90810373e-08 -3.65796250e-08 4.58913442e-08] [ 3.65796250e-08 -2.90810373e-08 4.58913442e-08] [-3.65796250e-08 2.90810373e-08 4.58913442e-08] [ 2.90810373e-08 -3.65796250e-08 4.58913442e-08] [-2.90810373e-08 3.65796250e-08 4.58913442e-08] [ 3.65796250e-08 2.90810373e-08 4.58913442e-08] [-3.65796250e-08 -2.90810373e-08 4.58913442e-08] [-2.90810373e-08 -3.65796250e-08 -4.58913442e-08] [ 2.90810373e-08 3.65796250e-08 -4.58913442e-08] [-3.65796250e-08 2.90810373e-08 -4.58913442e-08] [ 3.65796250e-08 -2.90810373e-08 -4.58913442e-08] [-2.90810373e-08 3.65796250e-08 -4.58913442e-08] [ 2.90810373e-08 -3.65796250e-08 -4.58913442e-08] [-3.65796250e-08 -2.90810373e-08 -4.58913442e-08] [ 3.65796250e-08 2.90810373e-08 -4.58913442e-08] [ 2.90810373e-08 3.65796250e-08 4.58913442e-08] [-2.90810373e-08 -3.65796250e-08 4.58913442e-08] [ 3.65796250e-08 -2.90810373e-08 4.58913442e-08] [-3.65796250e-08 2.90810373e-08 4.58913442e-08] [ 2.02988313e-07 2.02988313e-07 -3.06727384e-25] [-2.02988313e-07 -2.02988313e-07 3.07427779e-25] [-2.02988313e-07 2.02988313e-07 -3.07427779e-25] [ 2.02988313e-07 -2.02988313e-07 3.06552286e-25] [-2.02988313e-07 2.02988313e-07 -3.06727384e-25] [ 2.02988313e-07 -2.02988313e-07 3.06552286e-25] [ 2.02988313e-07 2.02988313e-07 -3.06377187e-25] [-2.02988313e-07 -2.02988313e-07 3.07427779e-25] [-2.02988313e-07 -2.02988313e-07 3.06902483e-25] [ 2.02988313e-07 2.02988313e-07 -3.07602877e-25] [ 2.02988313e-07 -2.02988313e-07 3.07427779e-25] [-2.02988313e-07 2.02988313e-07 -3.07077581e-25] [ 2.02988313e-07 -2.02988313e-07 3.06727384e-25] [-2.02988313e-07 2.02988313e-07 -3.07427779e-25] [-2.02988313e-07 -2.02988313e-07 3.07427779e-25] [ 2.02988313e-07 2.02988313e-07 -3.07077581e-25] [ 2.49497823e-28 -7.89129458e-09 -1.02603024e-09] [-3.49081959e-47 7.89129458e-09 -1.02603024e-09] [ 7.89129458e-09 1.69853766e-27 -1.02603024e-09] [-7.89129458e-09 1.94803548e-27 -1.02603024e-09] [ 3.99196517e-28 -7.89129458e-09 1.02603024e-09] [-9.97991293e-29 7.89129458e-09 1.02603024e-09] [-7.89129458e-09 -1.29934114e-27 1.02603024e-09] [ 7.89129458e-09 -1.54883897e-27 1.02603024e-09] [-7.89129458e-09 -1.74843723e-27 1.02603024e-09] [ 7.89129458e-09 -1.52388919e-27 1.02603024e-09] [ 7.89129458e-09 1.54883897e-27 -1.02603024e-09] [-7.89129458e-09 1.67358788e-27 -1.02603024e-09] [ 3.99196517e-28 -7.89129458e-09 -1.02603024e-09] [-9.97991293e-29 7.89129458e-09 -1.02603024e-09] [ 2.49497823e-28 -7.89129458e-09 1.02603024e-09] [ 1.99598259e-28 7.89129458e-09 1.02603024e-09]] stress = [ 2.32581343e-09 2.32581343e-09 -1.19812420e-09 8.58000192e-25 -4.03331600e-47 1.96106893e-62] energy per atom = -13.678149986179006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0