element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 23:24:51 -1851.131198 2.642401 BFGS: 1 23:24:51 -1853.903248 1.016781 BFGS: 2 23:24:52 -1854.445593 0.725547 BFGS: 3 23:24:53 -1855.053547 0.551307 BFGS: 4 23:24:53 -1855.240275 0.311985 BFGS: 5 23:24:54 -1855.296237 0.219817 BFGS: 6 23:24:54 -1855.335529 0.212910 BFGS: 7 23:24:55 -1855.366234 0.168992 BFGS: 8 23:24:57 -1855.380653 0.101182 BFGS: 9 23:24:59 -1855.389331 0.102721 BFGS: 10 23:25:00 -1855.400277 0.116897 BFGS: 11 23:25:01 -1855.406130 0.108622 BFGS: 12 23:25:02 -1855.413238 0.105367 BFGS: 13 23:25:03 -1855.418334 0.097975 BFGS: 14 23:25:04 -1855.423345 0.081605 BFGS: 15 23:25:05 -1855.428748 0.094212 BFGS: 16 23:25:07 -1855.433941 0.074963 BFGS: 17 23:25:09 -1855.438244 0.061125 BFGS: 18 23:25:10 -1855.441427 0.052153 BFGS: 19 23:25:11 -1855.442959 0.064986 BFGS: 20 23:25:13 -1855.445730 0.051010 BFGS: 21 23:25:15 -1855.447668 0.055988 BFGS: 22 23:25:16 -1855.450654 0.058902 BFGS: 23 23:25:17 -1855.452804 0.052943 BFGS: 24 23:25:17 -1855.452760 0.057319 BFGS: 25 23:25:18 -1855.454683 0.039456 BFGS: 26 23:25:18 -1855.456081 0.036885 BFGS: 27 23:25:18 -1855.457030 0.032801 BFGS: 28 23:25:19 -1855.457644 0.033404 BFGS: 29 23:25:19 -1855.458091 0.029470 BFGS: 30 23:25:19 -1855.458598 0.022996 BFGS: 31 23:25:19 -1855.459243 0.023729 BFGS: 32 23:25:20 -1855.459067 0.032072 BFGS: 33 23:25:20 -1855.459034 0.037080 BFGS: 34 23:25:21 -1855.459976 0.032114 BFGS: 35 23:25:21 -1855.460460 0.022315 BFGS: 36 23:25:22 -1855.460770 0.021111 BFGS: 37 23:25:23 -1855.459906 0.020170 BFGS: 38 23:25:24 -1855.460107 0.019272 BFGS: 39 23:25:26 -1855.460230 0.018384 BFGS: 40 23:25:26 -1855.460482 0.018415 BFGS: 41 23:25:27 -1855.462060 0.020914 BFGS: 42 23:25:28 -1855.462479 0.028981 BFGS: 43 23:25:28 -1855.461783 0.031455 BFGS: 44 23:25:29 -1855.462667 0.031125 BFGS: 45 23:25:29 -1855.464251 0.037143 BFGS: 46 23:25:30 -1855.465173 0.037499 BFGS: 47 23:25:30 -1855.465059 0.032605 BFGS: 48 23:25:31 -1855.465659 0.023582 BFGS: 49 23:25:32 -1855.465362 0.026117 BFGS: 50 23:25:32 -1855.468801 0.030396 BFGS: 51 23:25:33 -1855.469462 0.027191 BFGS: 52 23:25:34 -1855.470012 0.027048 BFGS: 53 23:25:35 -1855.470303 0.027704 BFGS: 54 23:25:35 -1855.470385 0.028000 BFGS: 55 23:25:35 -1855.470819 0.028097 BFGS: 56 23:25:36 -1855.470941 0.028203 BFGS: 57 23:25:36 -1855.471091 0.028306 BFGS: 58 23:25:36 -1855.470822 0.028449 BFGS: 59 23:25:37 -1855.469944 0.028538 BFGS: 60 23:25:38 -1855.470228 0.028433 BFGS: 61 23:25:40 -1855.469671 0.027204 BFGS: 62 23:25:42 -1855.468857 0.025932 BFGS: 63 23:25:44 -1855.469050 0.024323 BFGS: 64 23:25:45 -1855.469250 0.022119 BFGS: 65 23:25:46 -1855.469451 0.019043 BFGS: 66 23:25:48 -1855.469680 0.015311 BFGS: 67 23:25:49 -1855.470127 0.014867 BFGS: 68 23:25:51 -1855.469309 0.014910 BFGS: 69 23:25:51 -1855.469418 0.018300 BFGS: 70 23:25:52 -1855.469525 0.018393 BFGS: 71 23:25:53 -1855.468205 0.017969 BFGS: 72 23:25:54 -1855.468304 0.017606 BFGS: 73 23:25:56 -1855.467346 0.016902 BFGS: 74 23:25:57 -1855.469001 0.025242 BFGS: 75 23:25:57 -1855.468255 0.037297 BFGS: 76 23:25:58 -1855.463258 0.046865 BFGS: 77 23:25:59 -1855.464506 0.050524 BFGS: 78 23:25:59 -1855.463659 0.055019 BFGS: 79 23:26:00 -1855.461709 0.056177 BFGS: 80 23:26:01 -1855.463862 0.054383 BFGS: 81 23:26:02 -1855.466115 0.051656 BFGS: 82 23:26:03 -1855.469258 0.058188 BFGS: 83 23:26:04 -1855.470774 0.054165 BFGS: 84 23:26:05 -1855.475700 0.071183 BFGS: 85 23:26:06 -1855.476230 0.054009 BFGS: 86 23:26:08 -1855.477481 0.036739 BFGS: 87 23:26:09 -1855.478384 0.031963 BFGS: 88 23:26:10 -1855.479681 0.045503 BFGS: 89 23:26:12 -1855.483957 0.065882 BFGS: 90 23:26:12 -1855.492964 0.089739 BFGS: 91 23:26:13 -1855.501434 0.103982 BFGS: 92 23:26:14 -1855.509535 0.112143 BFGS: 93 23:26:14 -1855.518061 0.104345 BFGS: 94 23:26:14 -1855.527335 0.093896 BFGS: 95 23:26:14 -1855.536416 0.066616 BFGS: 96 23:26:14 -1855.538952 0.037007 BFGS: 97 23:26:15 -1855.541721 0.032453 BFGS: 98 23:26:15 -1855.542606 0.037341 BFGS: 99 23:26:16 -1855.543208 0.038899 BFGS: 100 23:26:17 -1855.545341 0.041195 BFGS: 101 23:26:17 -1855.547347 0.041790 BFGS: 102 23:26:17 -1855.550361 0.041929 BFGS: 103 23:26:17 -1855.552066 0.041416 BFGS: 104 23:26:17 -1855.558139 0.041474 BFGS: 105 23:26:18 -1855.561470 0.040939 BFGS: 106 23:26:18 -1855.564026 0.047726 BFGS: 107 23:26:18 -1855.569671 0.056876 BFGS: 108 23:26:18 -1855.571860 0.062494 BFGS: 109 23:26:18 -1855.574521 0.069221 BFGS: 110 23:26:18 -1855.578669 0.072903 BFGS: 111 23:26:18 -1855.582500 0.077521 BFGS: 112 23:26:19 -1855.587832 0.080038 BFGS: 113 23:26:19 -1855.592601 0.082691 BFGS: 114 23:26:19 -1855.598903 0.084909 BFGS: 115 23:26:19 -1855.602443 0.086885 BFGS: 116 23:26:20 -1855.606156 0.088142 BFGS: 117 23:26:20 -1855.611565 0.089882 BFGS: 118 23:26:22 -1855.615507 0.089947 BFGS: 119 23:26:22 -1855.621877 0.091761 BFGS: 120 23:26:23 -1855.625856 0.090486 BFGS: 121 23:26:24 -1855.630128 0.092621 BFGS: 122 23:26:25 -1855.633991 0.090507 BFGS: 123 23:26:26 -1855.640836 0.091719 BFGS: 124 23:26:26 -1855.647310 0.089753 BFGS: 125 23:26:27 -1855.652660 0.089339 BFGS: 126 23:26:28 -1855.656696 0.088089 BFGS: 127 23:26:29 -1855.660731 0.086896 BFGS: 128 23:26:31 -1855.666062 0.085214 BFGS: 129 23:26:31 -1855.671145 0.083508 BFGS: 130 23:26:32 -1855.674989 0.081145 BFGS: 131 23:26:32 -1855.678799 0.079339 BFGS: 132 23:26:33 -1855.683693 0.076493 BFGS: 133 23:26:34 -1855.688335 0.074314 BFGS: 134 23:26:34 -1855.694141 0.071154 BFGS: 135 23:26:35 -1855.697330 0.068943 BFGS: 136 23:26:36 -1855.701492 0.065102 BFGS: 137 23:26:36 -1855.705233 0.062666 BFGS: 138 23:26:37 -1855.710161 0.058413 BFGS: 139 23:26:37 -1855.713678 0.056092 BFGS: 140 23:26:38 -1855.719931 0.051046 BFGS: 141 23:26:39 -1855.721882 0.048575 BFGS: 142 23:26:39 -1855.726594 0.043965 BFGS: 143 23:26:39 -1855.728205 0.040764 BFGS: 144 23:26:40 -1855.730963 0.035949 BFGS: 145 23:26:42 -1855.737408 0.032481 BFGS: 146 23:26:43 -1855.743338 0.027060 BFGS: 147 23:26:44 -1855.744297 0.024164 BFGS: 148 23:26:45 -1855.744051 0.017743 BFGS: 149 23:26:46 -1855.745659 0.015107 BFGS: 150 23:26:48 -1855.747864 0.009263 BFGS: 151 23:26:49 -1855.750523 0.004329 BFGS: 152 23:26:50 -1855.752359 0.002899 BFGS: 153 23:26:51 -1855.752323 0.002542 BFGS: 154 23:26:51 -1855.752331 0.002354 BFGS: 155 23:26:52 -1855.752346 0.002365 BFGS: 156 23:26:52 -1855.752359 0.002379 BFGS: 157 23:26:52 -1855.752352 0.002415 BFGS: 158 23:26:53 -1855.751247 0.002493 BFGS: 159 23:26:53 -1855.749174 0.002705 BFGS: 160 23:26:54 -1855.750531 0.002578 BFGS: 161 23:26:54 -1855.750559 0.002540 BFGS: 162 23:26:54 -1855.750580 0.002385 BFGS: 163 23:26:55 -1855.750555 0.001922 BFGS: 164 23:26:56 -1855.749206 0.002053 BFGS: 165 23:26:56 -1855.748102 0.001656 BFGS: 166 23:26:57 -1855.749505 0.001116 BFGS: 167 23:26:58 -1855.751277 0.000634 BFGS: 168 23:26:59 -1855.751309 0.000387 BFGS: 169 23:27:01 -1855.752409 0.000194 BFGS: 170 23:27:02 -1855.752413 0.000611 BFGS: 171 23:27:03 -1855.752423 0.000091 BFGS: 172 23:27:05 -1855.752424 0.000058 BFGS: 173 23:27:06 -1855.752421 0.000023 BFGS: 174 23:27:07 -1855.752425 0.000014 BFGS: 175 23:27:09 -1855.752422 0.000003 BFGS: 176 23:27:11 -1855.752417 0.000002 BFGS: 177 23:27:13 -1855.752422 0.000001 BFGS: 178 23:27:14 -1855.752410 0.000001 BFGS: 179 23:27:16 -1855.752415 0.000001 BFGS: 180 23:27:17 -1855.752413 0.000001 BFGS: 181 23:27:19 -1855.752426 0.000001 BFGS: 182 23:27:20 -1855.752409 0.000001 BFGS: 183 23:27:21 -1855.752407 0.000001 BFGS: 184 23:27:22 -1855.752413 0.000001 BFGS: 185 23:27:23 -1855.752428 0.000001 BFGS: 186 23:27:24 -1855.752417 0.000001 BFGS: 187 23:27:25 -1855.752409 0.000001 BFGS: 188 23:27:26 -1855.752407 0.000001 BFGS: 189 23:27:28 -1855.752421 0.000005 BFGS: 190 23:27:29 -1855.752421 0.000001 BFGS: 191 23:27:29 -1855.752405 0.000001 BFGS: 192 23:27:29 -1855.752413 0.000001 BFGS: 193 23:27:30 -1855.752425 0.000002 BFGS: 194 23:27:31 -1855.752422 0.000001 BFGS: 195 23:27:31 -1855.752416 0.000002 BFGS: 196 23:27:32 -1855.752412 0.000001 BFGS: 197 23:27:34 -1855.752421 0.000001 BFGS: 198 23:27:35 -1855.752409 0.000001 BFGS: 199 23:27:36 -1855.752407 0.000001 BFGS: 200 23:27:37 -1855.752411 0.000000 BFGS: 201 23:27:38 -1855.752421 0.000001 BFGS: 202 23:27:38 -1855.752412 0.000001 BFGS: 203 23:27:39 -1855.752403 0.000001 BFGS: 204 23:27:40 -1855.752407 0.000000 BFGS: 205 23:27:40 -1855.752422 0.000001 BFGS: 206 23:27:42 -1855.752408 0.000000 BFGS: 207 23:27:44 -1855.752421 0.000000 BFGS: 208 23:27:45 -1855.752400 0.000001 BFGS: 209 23:27:47 -1855.752405 0.000000 BFGS: 210 23:27:49 -1855.752416 0.000000 BFGS: 211 23:27:50 -1855.752411 0.000001 BFGS: 212 23:27:51 -1855.752405 0.000001 BFGS: 213 23:27:52 -1855.752414 0.000000 BFGS: 214 23:27:54 -1855.752408 0.000001 BFGS: 215 23:27:55 -1855.752409 0.000000 BFGS: 216 23:27:56 -1855.752403 0.000000 BFGS: 217 23:27:57 -1855.752408 0.000000 BFGS: 218 23:27:59 -1855.752421 0.000001 BFGS: 219 23:28:00 -1855.752402 0.000001 BFGS: 220 23:28:02 -1855.752587 0.000363 BFGS: 221 23:28:03 -1855.752403 0.000112 BFGS: 222 23:28:03 -1855.752421 0.000001 BFGS: 223 23:28:04 -1855.752407 0.000001 BFGS: 224 23:28:05 -1855.752414 0.000001 BFGS: 225 23:28:06 -1855.752419 0.000001 BFGS: 226 23:28:07 -1855.752412 0.000001 BFGS: 227 23:28:08 -1855.752414 0.000001 BFGS: 228 23:28:09 -1855.752405 0.000000 BFGS: 229 23:28:11 -1855.752415 0.000001 BFGS: 230 23:28:12 -1855.752405 0.000000 BFGS: 231 23:28:13 -1855.752408 0.000000 BFGS: 232 23:28:14 -1855.752411 0.000000 BFGS: 233 23:28:16 -1855.752409 0.000000 BFGS: 234 23:28:17 -1855.752413 0.000001 BFGS: 235 23:28:18 -1855.752405 0.000000 BFGS: 236 23:28:19 -1855.752422 0.000001 BFGS: 237 23:28:20 -1855.752583 0.000363 BFGS: 238 23:28:21 -1855.752417 0.000001 BFGS: 239 23:28:22 -1855.752414 0.000001 BFGS: 240 23:28:23 -1855.752409 0.000000 BFGS: 241 23:28:24 -1855.752409 0.000000 BFGS: 242 23:28:25 -1855.752409 0.000000 BFGS: 243 23:28:26 -1855.752419 0.000001 BFGS: 244 23:28:28 -1855.752406 0.000001 BFGS: 245 23:28:30 -1855.752423 0.000001 BFGS: 246 23:28:32 -1855.752588 0.000363 BFGS: 247 23:28:33 -1855.752405 0.000000 BFGS: 248 23:28:35 -1855.752415 0.000001 BFGS: 249 23:28:36 -1855.752413 0.000001 BFGS: 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-1855.752406 0.000000 BFGS: 275 23:29:09 -1855.752409 0.000001 BFGS: 276 23:29:11 -1855.752410 0.000000 BFGS: 277 23:29:12 -1855.752413 0.000000 BFGS: 278 23:29:13 -1855.752409 0.000000 BFGS: 279 23:29:14 -1855.752411 0.000001 BFGS: 280 23:29:16 -1855.752408 0.000000 BFGS: 281 23:29:18 -1855.752409 0.000000 BFGS: 282 23:29:19 -1855.752409 0.000000 BFGS: 283 23:29:21 -1855.752411 0.000000 BFGS: 284 23:29:21 -1855.752407 0.000000 BFGS: 285 23:29:22 -1855.752404 0.000000 BFGS: 286 23:29:23 -1855.752407 0.000000 BFGS: 287 23:29:25 -1855.752419 0.000001 BFGS: 288 23:29:26 -1855.752408 0.000000 BFGS: 289 23:29:27 -1855.752409 0.000000 BFGS: 290 23:29:29 -1855.752406 0.000001 BFGS: 291 23:29:30 -1855.752408 0.000000 BFGS: 292 23:29:32 -1855.752409 0.000000 BFGS: 293 23:29:33 -1855.752413 0.000000 BFGS: 294 23:29:35 -1855.752414 0.000001 BFGS: 295 23:29:37 -1855.752401 0.000000 BFGS: 296 23:29:38 -1855.752409 0.000000 BFGS: 297 23:29:40 -1855.752413 0.000000 BFGS: 298 23:29:41 -1855.752409 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0.000001 BFGS: 9982 01:49:34 -1855.752410 0.000001 BFGS: 9983 01:49:34 -1855.752413 0.000001 BFGS: 9984 01:49:35 -1855.752410 0.000001 BFGS: 9985 01:49:35 -1855.752407 0.000001 BFGS: 9986 01:49:35 -1855.752407 0.000001 BFGS: 9987 01:49:35 -1855.752407 0.000001 BFGS: 9988 01:49:36 -1855.752411 0.000001 BFGS: 9989 01:49:36 -1855.752406 0.000001 BFGS: 9990 01:49:36 -1855.752410 0.000001 BFGS: 9991 01:49:36 -1855.752409 0.000001 BFGS: 9992 01:49:36 -1855.752408 0.000001 BFGS: 9993 01:49:37 -1855.752409 0.000001 BFGS: 9994 01:49:37 -1855.752408 0.000001 BFGS: 9995 01:49:37 -1855.752409 0.000001 BFGS: 9996 01:49:37 -1855.752588 0.000362 BFGS: 9997 01:49:38 -1855.752409 0.000001 BFGS: 9998 01:49:38 -1855.752414 0.000001 BFGS: 9999 01:49:38 -1855.752407 0.000001 BFGS: 10000 01:49:38 -1855.752409 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.200634606937108e-07 eV/Angstrom Maximum stress component: 4.73208486951786e-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 = [[1.03748186e-01 0.00000000e+00 3.06624283e-35] [8.96251814e-01 1.02075348e-35 2.17451473e-34] [6.03748186e-01 5.00000000e-01 9.33773280e-37] [3.96251814e-01 5.00000000e-01 7.21426941e-35] [2.98369331e-01 0.00000000e+00 2.14376442e-35] [7.01630669e-01 1.47080072e-35 8.16616729e-35] [7.98369331e-01 5.00000000e-01 8.63066614e-35] [2.01630669e-01 5.00000000e-01 5.94340600e-35] [1.74337224e-16 1.99712297e-01 5.00000000e-01] [1.74337224e-16 8.00287703e-01 5.00000000e-01] [5.00000000e-01 6.99712297e-01 5.00000000e-01] [5.00000000e-01 3.00287703e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.51339586e-01] [7.50000000e-01 7.50000000e-01 5.51339586e-01] [7.50000000e-01 2.50000000e-01 4.48660414e-01] [2.50000000e-01 7.50000000e-01 4.48660414e-01] [7.03792578e-01 8.77264081e-01 3.32382493e-01] [2.96207422e-01 1.22735919e-01 3.32382493e-01] [2.96207422e-01 8.77264081e-01 6.67617507e-01] [7.03792578e-01 1.22735919e-01 6.67617507e-01] [2.03792578e-01 3.77264081e-01 3.32382493e-01] [7.96207422e-01 6.22735919e-01 3.32382493e-01] [7.96207422e-01 3.77264081e-01 6.67617507e-01] [2.03792578e-01 6.22735919e-01 6.67617507e-01] [6.83128545e-01 8.51634658e-01 8.32753115e-01] [3.16871455e-01 1.48365342e-01 8.32753115e-01] [3.16871455e-01 8.51634658e-01 1.67246885e-01] [6.83128545e-01 1.48365342e-01 1.67246885e-01] [1.83128545e-01 3.51634658e-01 8.32753115e-01] [8.16871455e-01 6.48365342e-01 8.32753115e-01] [8.16871455e-01 3.51634658e-01 1.67246885e-01] [1.83128545e-01 6.48365342e-01 1.67246885e-01] [6.22954944e-01 7.60180135e-01 4.76056820e-01] [3.77045056e-01 2.39819865e-01 4.76056820e-01] [3.77045056e-01 7.60180135e-01 5.23943180e-01] [6.22954944e-01 2.39819865e-01 5.23943180e-01] [1.22954944e-01 2.60180135e-01 4.76056820e-01] [8.77045056e-01 7.39819865e-01 4.76056820e-01] [8.77045056e-01 2.60180135e-01 5.23943180e-01] [1.22954944e-01 7.39819865e-01 5.23943180e-01] [5.85982909e-01 6.48290874e-01 1.46572448e-01] [4.14017091e-01 3.51709126e-01 1.46572448e-01] [4.14017091e-01 6.48290874e-01 8.53427552e-01] [5.85982909e-01 3.51709126e-01 8.53427552e-01] [8.59829093e-02 1.48290874e-01 1.46572448e-01] [9.14017091e-01 8.51709126e-01 1.46572448e-01] [9.14017091e-01 1.48290874e-01 8.53427552e-01] [8.59829093e-02 8.51709126e-01 8.53427552e-01] [6.03305066e-01 6.17823735e-01 6.45739300e-01] [3.96694934e-01 3.82176265e-01 6.45739300e-01] [3.96694934e-01 6.17823735e-01 3.54260700e-01] [6.03305066e-01 3.82176265e-01 3.54260700e-01] [1.03305066e-01 1.17823735e-01 6.45739300e-01] [8.96694934e-01 8.82176265e-01 6.45739300e-01] [8.96694934e-01 1.17823735e-01 3.54260700e-01] [1.03305066e-01 8.82176265e-01 3.54260700e-01] [2.01328814e-01 9.96805724e-02 9.84502969e-01] [7.98671186e-01 9.00319428e-01 9.84502969e-01] [7.98671186e-01 9.96805724e-02 1.54970314e-02] [2.01328814e-01 9.00319428e-01 1.54970314e-02] [7.01328814e-01 5.99680572e-01 9.84502969e-01] [2.98671186e-01 4.00319428e-01 9.84502969e-01] [2.98671186e-01 5.99680572e-01 1.54970314e-02] [7.01328814e-01 4.00319428e-01 1.54970314e-02] [6.87752065e-01 8.10799840e-01 5.49717174e-01] [3.12247935e-01 1.89200160e-01 5.49717174e-01] [3.12247935e-01 8.10799840e-01 4.50282826e-01] [6.87752065e-01 1.89200160e-01 4.50282826e-01] [1.87752065e-01 3.10799840e-01 5.49717174e-01] [8.12247935e-01 6.89200160e-01 5.49717174e-01] [8.12247935e-01 3.10799840e-01 4.50282826e-01] [1.87752065e-01 6.89200160e-01 4.50282826e-01] [5.76649039e-01 6.83424011e-01 4.36882134e-01] [4.23350961e-01 3.16575989e-01 4.36882134e-01] [4.23350961e-01 6.83424011e-01 5.63117866e-01] [5.76649039e-01 3.16575989e-01 5.63117866e-01] [7.66490393e-02 1.83424011e-01 4.36882134e-01] [9.23350961e-01 8.16575989e-01 4.36882134e-01] [9.23350961e-01 1.83424011e-01 5.63117866e-01] [7.66490393e-02 8.16575989e-01 5.63117866e-01] [1.21832268e-01 9.10770595e-02 9.38524140e-01] [8.78167732e-01 9.08922941e-01 9.38524140e-01] [8.78167732e-01 9.10770595e-02 6.14758595e-02] [1.21832268e-01 9.08922941e-01 6.14758595e-02] [6.21832268e-01 5.91077059e-01 9.38524140e-01] [3.78167732e-01 4.08922941e-01 9.38524140e-01] [3.78167732e-01 5.91077059e-01 6.14758595e-02] [6.21832268e-01 4.08922941e-01 6.14758595e-02] [2.80601241e-01 9.18972704e-02 4.20857017e-02] [7.19398759e-01 9.08102730e-01 4.20857017e-02] [7.19398759e-01 9.18972704e-02 9.57914298e-01] [2.80601241e-01 9.08102730e-01 9.57914298e-01] [7.80601241e-01 5.91897270e-01 4.20857017e-02] [2.19398759e-01 4.08102730e-01 4.20857017e-02] [2.19398759e-01 5.91897270e-01 9.57914298e-01] [7.80601241e-01 4.08102730e-01 9.57914298e-01]] cellpar = Cell([20.033832267632356, 16.820448875442853, 5.088265026266764]) forces = [[ 5.82048853e-08 0.00000000e+00 -5.89546461e-30] [-5.82048853e-08 0.00000000e+00 0.00000000e+00] [ 5.82048853e-08 0.00000000e+00 0.00000000e+00] [-5.82048853e-08 0.00000000e+00 0.00000000e+00] [-3.79854502e-08 0.00000000e+00 0.00000000e+00] [ 3.79854502e-08 0.00000000e+00 0.00000000e+00] [-3.79854502e-08 0.00000000e+00 2.50870835e-30] [ 3.79854502e-08 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -1.72108412e-07 -4.01393335e-30] [ 0.00000000e+00 1.72108412e-07 -2.00696668e-30] [ 0.00000000e+00 -1.72108412e-07 0.00000000e+00] [ 0.00000000e+00 1.72108412e-07 0.00000000e+00] [-1.26431256e-28 -1.06151956e-28 3.74282037e-08] [ 6.32156282e-29 -1.06151956e-28 3.74282037e-08] [-3.63489862e-28 1.32689945e-29 -3.74282037e-08] [ 0.00000000e+00 0.00000000e+00 -3.74282037e-08] [-1.99626006e-08 3.41529286e-07 7.90911822e-09] [ 1.99626006e-08 -3.41529286e-07 7.90911822e-09] [ 1.99626006e-08 3.41529286e-07 -7.90911822e-09] [-1.99626006e-08 -3.41529286e-07 -7.90911822e-09] [-1.99626006e-08 3.41529286e-07 7.90911822e-09] [ 1.99626006e-08 -3.41529286e-07 7.90911822e-09] [ 1.99626006e-08 3.41529286e-07 -7.90911822e-09] [-1.99626006e-08 -3.41529286e-07 -7.90911822e-09] [-1.01498445e-07 2.79419389e-07 -2.77459418e-08] [ 1.01498445e-07 -2.79419389e-07 -2.77459418e-08] [ 1.01498445e-07 2.79419389e-07 2.77459418e-08] [-1.01498445e-07 -2.79419389e-07 2.77459418e-08] [-1.01498445e-07 2.79419389e-07 -2.77459418e-08] [ 1.01498445e-07 -2.79419389e-07 -2.77459418e-08] [ 1.01498445e-07 2.79419389e-07 2.77459418e-08] [-1.01498445e-07 -2.79419389e-07 2.77459418e-08] [-3.56621422e-09 5.93924542e-08 1.20592237e-08] [ 3.56621422e-09 -5.93924542e-08 1.20592237e-08] [ 3.56621422e-09 5.93924542e-08 -1.20592237e-08] [-3.56621422e-09 -5.93924542e-08 -1.20592237e-08] [-3.56621422e-09 5.93924542e-08 1.20592237e-08] [ 3.56621422e-09 -5.93924542e-08 1.20592237e-08] [ 3.56621422e-09 5.93924542e-08 -1.20592237e-08] [-3.56621422e-09 -5.93924542e-08 -1.20592237e-08] [-1.14403427e-09 -2.89722654e-07 3.26077204e-08] [ 1.14403427e-09 2.89722654e-07 3.26077204e-08] [ 1.14403427e-09 -2.89722654e-07 -3.26077204e-08] [-1.14403427e-09 2.89722654e-07 -3.26077204e-08] [-1.14403427e-09 -2.89722654e-07 3.26077204e-08] [ 1.14403427e-09 2.89722654e-07 3.26077204e-08] [ 1.14403427e-09 -2.89722654e-07 -3.26077204e-08] [-1.14403427e-09 2.89722654e-07 -3.26077204e-08] [ 3.39568870e-08 -3.31778100e-07 4.93282297e-08] [-3.39568870e-08 3.31778100e-07 4.93282297e-08] [-3.39568870e-08 -3.31778100e-07 -4.93282297e-08] [ 3.39568870e-08 3.31778100e-07 -4.93282297e-08] [ 3.39568870e-08 -3.31778100e-07 4.93282297e-08] [-3.39568870e-08 3.31778100e-07 4.93282297e-08] [-3.39568870e-08 -3.31778100e-07 -4.93282297e-08] [ 3.39568870e-08 3.31778100e-07 -4.93282297e-08] [-1.16546303e-07 -3.50296190e-07 -5.79454323e-08] [ 1.16546303e-07 3.50296190e-07 -5.79454323e-08] [ 1.16546303e-07 -3.50296190e-07 5.79454323e-08] [-1.16546303e-07 3.50296190e-07 5.79454323e-08] [-1.16546303e-07 -3.50296190e-07 -5.79454323e-08] [ 1.16546303e-07 3.50296190e-07 -5.79454323e-08] [ 1.16546303e-07 -3.50296190e-07 5.79454323e-08] [-1.16546303e-07 3.50296190e-07 5.79454323e-08] [ 5.29152730e-08 -4.76526380e-07 2.10990409e-09] [-5.29152730e-08 4.76526380e-07 2.10990409e-09] [-5.29152730e-08 -4.76526380e-07 -2.10990409e-09] [ 5.29152730e-08 4.76526380e-07 -2.10990409e-09] [ 5.29152730e-08 -4.76526380e-07 2.10990409e-09] [-5.29152730e-08 4.76526380e-07 2.10990409e-09] [-5.29152730e-08 -4.76526380e-07 -2.10990409e-09] [ 5.29152730e-08 4.76526380e-07 -2.10990409e-09] [-6.76975778e-08 4.49861943e-07 1.19122066e-07] [ 6.76975778e-08 -4.49861943e-07 1.19122066e-07] [ 6.76975778e-08 4.49861943e-07 -1.19122066e-07] [-6.76975778e-08 -4.49861943e-07 -1.19122066e-07] [-6.76975778e-08 4.49861943e-07 1.19122066e-07] [ 6.76975778e-08 -4.49861943e-07 1.19122066e-07] [ 6.76975778e-08 4.49861943e-07 -1.19122066e-07] [-6.76975778e-08 -4.49861943e-07 -1.19122066e-07] [ 5.68639336e-08 5.33508483e-07 -5.67743635e-08] [-5.68639336e-08 -5.33508483e-07 -5.67743635e-08] [-5.68639336e-08 5.33508483e-07 5.67743635e-08] [ 5.68639336e-08 -5.33508483e-07 5.67743635e-08] [ 5.68639336e-08 5.33508483e-07 -5.67743635e-08] [-5.68639336e-08 -5.33508483e-07 -5.67743635e-08] [-5.68639336e-08 5.33508483e-07 5.67743635e-08] [ 5.68639336e-08 -5.33508483e-07 5.67743635e-08] [-9.88482477e-08 7.20063461e-07 -7.59854926e-08] [ 9.88482477e-08 -7.20063461e-07 -7.59854926e-08] [ 9.88482477e-08 7.20063461e-07 7.59854926e-08] [-9.88482477e-08 -7.20063461e-07 7.59854926e-08] [-9.88482477e-08 7.20063461e-07 -7.59854926e-08] [ 9.88482477e-08 -7.20063461e-07 -7.59854926e-08] [ 9.88482477e-08 7.20063461e-07 7.59854926e-08] [-9.88482477e-08 -7.20063461e-07 7.59854926e-08]] stress = [ 1.79947802e-09 -4.73208487e-09 -3.14161530e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.330754263067035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0