element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_gh2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'z3', 'x4', '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: ['14.178', '0.97388912', '0.53089293', '77.5653', '0.85547657', '0.75914073', '0.90156947', '0.88940569', '0.73338116', '0.38911088', '0.81119318', '0.87188646', '0.13432788', '0.37403541', '0.31896317', '0.79550105', '0.67100394', '0.82070635', '0.41129064', '0.84664328', '0.86136549', '0.46695906', '0.39701308', '0.38718031', '0.95531743', '0.76595522', '0.88793193', '0.34995355', '0.38750062', '0.28026395', '0.5883036'] 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', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.85547657 0. ] [0. 0.75914073 0.5 ] [0.09843053 0. 0.11059431] [0.26661884 0. 0.61088912] [0.18880682 0.87188646 0.86567212] [0.62596459 0.31896317 0.20449895] [0.32899606 0.82070635 0.58870936] [0.15335672 0.86136549 0.53304094] [0.60298692 0.38718031 0.04468257] [0.23404478 0.88793193 0.65004645] [0.61249938 0.28026395 0.4116964 ]] spacegroup = 12 cell = [[14.178, 0, 0], [0, 13.8078, 0], [1.6207647411772, 0, 7.3504320045666]] ========================================= Step Time Energy fmax BFGS: 0 14:43:41 -1384.707319 2.7363 BFGS: 1 14:43:41 -1387.118944 1.2583 BFGS: 2 14:43:41 -1387.921377 0.6738 BFGS: 3 14:43:41 -1388.205449 0.5580 BFGS: 4 14:43:42 -1388.293525 0.3303 BFGS: 5 14:43:42 -1388.334066 0.2222 BFGS: 6 14:43:42 -1388.364254 0.2457 BFGS: 7 14:43:42 -1388.385992 0.2206 BFGS: 8 14:43:42 -1388.400627 0.1311 BFGS: 9 14:43:42 -1388.410478 0.1166 BFGS: 10 14:43:43 -1388.417891 0.1158 BFGS: 11 14:43:43 -1388.424246 0.1208 BFGS: 12 14:43:43 -1388.433120 0.1299 BFGS: 13 14:43:44 -1388.443199 0.1662 BFGS: 14 14:43:44 -1388.455694 0.2094 BFGS: 15 14:43:44 -1388.467857 0.2078 BFGS: 16 14:43:44 -1388.481709 0.1651 BFGS: 17 14:43:44 -1388.497140 0.1792 BFGS: 18 14:43:45 -1388.508641 0.1599 BFGS: 19 14:43:45 -1388.515804 0.1163 BFGS: 20 14:43:46 -1388.515451 0.0952 BFGS: 21 14:43:47 -1388.516652 0.0890 BFGS: 22 14:43:47 -1388.519638 0.0854 BFGS: 23 14:43:47 -1388.523543 0.0829 BFGS: 24 14:43:48 -1388.527372 0.0800 BFGS: 25 14:43:48 -1388.529839 0.0757 BFGS: 26 14:43:49 -1388.529228 0.0697 BFGS: 27 14:43:49 -1388.530638 0.0608 BFGS: 28 14:43:50 -1388.533770 0.0501 BFGS: 29 14:43:50 -1388.536752 0.0516 BFGS: 30 14:43:50 -1388.540093 0.0396 BFGS: 31 14:43:51 -1388.541155 0.0388 BFGS: 32 14:43:51 -1388.541780 0.0442 BFGS: 33 14:43:51 -1388.542226 0.0398 BFGS: 34 14:43:52 -1388.542652 0.0262 BFGS: 35 14:43:53 -1388.542893 0.0248 BFGS: 36 14:43:53 -1388.543054 0.0234 BFGS: 37 14:43:54 -1388.543239 0.0219 BFGS: 38 14:43:55 -1388.543383 0.0202 BFGS: 39 14:43:56 -1388.543560 0.0183 BFGS: 40 14:43:56 -1388.543751 0.0161 BFGS: 41 14:43:57 -1388.543927 0.0172 BFGS: 42 14:43:57 -1388.544192 0.0211 BFGS: 43 14:43:58 -1388.543154 0.0207 BFGS: 44 14:43:58 -1388.543533 0.0207 BFGS: 45 14:43:59 -1388.543781 0.0197 BFGS: 46 14:43:59 -1388.543978 0.0206 BFGS: 47 14:44:00 -1388.544071 0.0208 BFGS: 48 14:44:00 -1388.544093 0.0206 BFGS: 49 14:44:00 -1388.544128 0.0202 BFGS: 50 14:44:01 -1388.544157 0.0195 BFGS: 51 14:44:01 -1388.544224 0.0186 BFGS: 52 14:44:02 -1388.544323 0.0176 BFGS: 53 14:44:03 -1388.544461 0.0164 BFGS: 54 14:44:03 -1388.544677 0.0201 BFGS: 55 14:44:03 -1388.543946 0.0244 BFGS: 56 14:44:04 -1388.545519 0.0245 BFGS: 57 14:44:04 -1388.545835 0.0184 BFGS: 58 14:44:05 -1388.545999 0.0159 BFGS: 59 14:44:05 -1388.546137 0.0143 BFGS: 60 14:44:06 -1388.546239 0.0104 BFGS: 61 14:44:06 -1388.546326 0.0100 BFGS: 62 14:44:07 -1388.546390 0.0119 BFGS: 63 14:44:08 -1388.546454 0.0135 BFGS: 64 14:44:09 -1388.546545 0.0134 BFGS: 65 14:44:09 -1388.546643 0.0107 BFGS: 66 14:44:10 -1388.546699 0.0084 BFGS: 67 14:44:11 -1388.546763 0.0081 BFGS: 68 14:44:13 -1388.546765 0.0079 BFGS: 69 14:44:14 -1388.546764 0.0076 BFGS: 70 14:44:14 -1388.546802 0.0075 BFGS: 71 14:44:15 -1388.546869 0.0100 BFGS: 72 14:44:16 -1388.546922 0.0098 BFGS: 73 14:44:17 -1388.546984 0.0079 BFGS: 74 14:44:18 -1388.547011 0.0045 BFGS: 75 14:44:18 -1388.547008 0.0035 BFGS: 76 14:44:18 -1388.547001 0.0035 BFGS: 77 14:44:19 -1388.547015 0.0035 BFGS: 78 14:44:19 -1388.547037 0.0034 BFGS: 79 14:44:20 -1388.547043 0.0032 BFGS: 80 14:44:20 -1388.547051 0.0037 BFGS: 81 14:44:21 -1388.547078 0.0058 BFGS: 82 14:44:22 -1388.548272 0.0090 BFGS: 83 14:44:22 -1388.548310 0.0120 BFGS: 84 14:44:22 -1388.548412 0.0116 BFGS: 85 14:44:22 -1388.549603 0.0064 BFGS: 86 14:44:22 -1388.549562 0.0034 BFGS: 87 14:44:23 -1388.549567 0.0032 BFGS: 88 14:44:23 -1388.549550 0.0030 BFGS: 89 14:44:24 -1388.549563 0.0029 BFGS: 90 14:44:24 -1388.548441 0.0049 BFGS: 91 14:44:24 -1388.548554 0.0085 BFGS: 92 14:44:25 -1388.547600 0.0132 BFGS: 93 14:44:25 -1388.548816 0.0172 BFGS: 94 14:44:26 -1388.548900 0.0183 BFGS: 95 14:44:27 -1388.547933 0.0169 BFGS: 96 14:44:27 -1388.547588 0.0137 BFGS: 97 14:44:28 -1388.546305 0.0112 BFGS: 98 14:44:29 -1388.546476 0.0075 BFGS: 99 14:44:29 -1388.547469 0.0035 BFGS: 100 14:44:30 -1388.547475 0.0035 BFGS: 101 14:44:30 -1388.548605 0.0035 BFGS: 102 14:44:30 -1388.547236 0.0040 BFGS: 103 14:44:31 -1388.547238 0.0038 BFGS: 104 14:44:31 -1388.547259 0.0034 BFGS: 105 14:44:32 -1388.547283 0.0032 BFGS: 106 14:44:32 -1388.548638 0.0034 BFGS: 107 14:44:32 -1388.548678 0.0047 BFGS: 108 14:44:33 -1388.548715 0.0052 BFGS: 109 14:44:33 -1388.550337 0.0053 BFGS: 110 14:44:34 -1388.550331 0.0031 BFGS: 111 14:44:34 -1388.549237 0.0010 BFGS: 112 14:44:34 -1388.549287 0.0004 BFGS: 113 14:44:35 -1388.549279 0.0002 BFGS: 114 14:44:36 -1388.549303 0.0000 BFGS: 115 14:44:36 -1388.549293 0.0000 BFGS: 116 14:44:36 -1388.549291 0.0000 BFGS: 117 14:44:36 -1388.549297 0.0000 BFGS: 118 14:44:37 -1388.549282 0.0000 BFGS: 119 14:44:37 -1388.549284 0.0000 BFGS: 120 14:44:37 -1388.549298 0.0000 BFGS: 121 14:44:38 -1388.549297 0.0000 BFGS: 122 14:44:38 -1388.549290 0.0000 BFGS: 123 14:44:39 -1388.549288 0.0000 BFGS: 124 14:44:39 -1388.549293 0.0000 BFGS: 125 14:44:39 -1388.549295 0.0000 BFGS: 126 14:44:39 -1388.549282 0.0000 BFGS: 127 14:44:40 -1388.549295 0.0000 BFGS: 128 14:44:40 -1388.549302 0.0000 BFGS: 129 14:44:40 -1388.549294 0.0000 BFGS: 130 14:44:40 -1388.549282 0.0000 BFGS: 131 14:44:41 -1388.549296 0.0000 BFGS: 132 14:44:41 -1388.549285 0.0000 BFGS: 133 14:44:41 -1388.549292 0.0000 BFGS: 134 14:44:42 -1388.549299 0.0000 BFGS: 135 14:44:42 -1388.549293 0.0000 BFGS: 136 14:44:42 -1388.549288 0.0000 BFGS: 137 14:44:42 -1388.549295 0.0000 BFGS: 138 14:44:42 -1388.549289 0.0000 BFGS: 139 14:44:43 -1388.549291 0.0000 BFGS: 140 14:44:43 -1388.549281 0.0000 BFGS: 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0.0000 BFGS: 167 14:44:58 -1388.549297 0.0000 BFGS: 168 14:44:59 -1388.549294 0.0000 BFGS: 169 14:45:00 -1388.549293 0.0000 BFGS: 170 14:45:00 -1388.549293 0.0000 BFGS: 171 14:45:01 -1388.549292 0.0000 BFGS: 172 14:45:02 -1388.549293 0.0000 BFGS: 173 14:45:03 -1388.549289 0.0000 BFGS: 174 14:45:03 -1388.549294 0.0000 BFGS: 175 14:45:04 -1388.549295 0.0000 BFGS: 176 14:45:04 -1388.549291 0.0000 BFGS: 177 14:45:05 -1388.549297 0.0000 BFGS: 178 14:45:06 -1388.549292 0.0000 BFGS: 179 14:45:06 -1388.549296 0.0000 BFGS: 180 14:45:06 -1388.549290 0.0000 BFGS: 181 14:45:07 -1388.549299 0.0000 BFGS: 182 14:45:07 -1388.549292 0.0000 BFGS: 183 14:45:07 -1388.549296 0.0000 BFGS: 184 14:45:07 -1388.549290 0.0000 BFGS: 185 14:45:08 -1388.549293 0.0000 BFGS: 186 14:45:08 -1388.549291 0.0000 BFGS: 187 14:45:08 -1388.549292 0.0000 BFGS: 188 14:45:09 -1388.549294 0.0000 BFGS: 189 14:45:09 -1388.549292 0.0000 BFGS: 190 14:45:10 -1388.549296 0.0000 BFGS: 191 14:45:10 -1388.549290 0.0000 BFGS: 192 14:45:11 -1388.549300 0.0000 BFGS: 193 14:45:11 -1388.549288 0.0000 BFGS: 194 14:45:12 -1388.549295 0.0000 BFGS: 195 14:45:12 -1388.549289 0.0000 BFGS: 196 14:45:13 -1388.549298 0.0000 BFGS: 197 14:45:13 -1388.549292 0.0000 BFGS: 198 14:45:14 -1388.549295 0.0000 BFGS: 199 14:45:14 -1388.549293 0.0000 BFGS: 200 14:45:14 -1388.549294 0.0000 BFGS: 201 14:45:15 -1388.549294 0.0000 BFGS: 202 14:45:15 -1388.549291 0.0000 BFGS: 203 14:45:16 -1388.549292 0.0000 BFGS: 204 14:45:16 -1388.549291 0.0000 BFGS: 205 14:45:17 -1388.549298 0.0000 BFGS: 206 14:45:17 -1388.549290 0.0000 BFGS: 207 14:45:17 -1388.549291 0.0000 BFGS: 208 14:45:18 -1388.549293 0.0000 BFGS: 209 14:45:18 -1388.549294 0.0000 BFGS: 210 14:45:18 -1388.549293 0.0000 BFGS: 211 14:45:19 -1388.549297 0.0000 BFGS: 212 14:45:19 -1388.549291 0.0000 BFGS: 213 14:45:19 -1388.549293 0.0000 BFGS: 214 14:45:19 -1388.549289 0.0000 BFGS: 215 14:45:20 -1388.549294 0.0000 BFGS: 216 14:45:20 -1388.549296 0.0000 BFGS: 217 14:45:21 -1388.549291 0.0000 BFGS: 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0.0000 BFGS: 244 14:45:29 -1388.549291 0.0000 BFGS: 245 14:45:30 -1388.549292 0.0000 BFGS: 246 14:45:30 -1388.549299 0.0000 BFGS: 247 14:45:31 -1388.549289 0.0000 BFGS: 248 14:45:31 -1388.549295 0.0000 BFGS: 249 14:45:32 -1388.549292 0.0000 BFGS: 250 14:45:33 -1388.549298 0.0000 BFGS: 251 14:45:33 -1388.549292 0.0000 BFGS: 252 14:45:34 -1388.549292 0.0000 BFGS: 253 14:45:34 -1388.549293 0.0000 BFGS: 254 14:45:35 -1388.549293 0.0000 BFGS: 255 14:45:35 -1388.549292 0.0000 BFGS: 256 14:45:36 -1388.549295 0.0000 BFGS: 257 14:45:37 -1388.549292 0.0000 BFGS: 258 14:45:38 -1388.549292 0.0000 BFGS: 259 14:45:38 -1388.549294 0.0000 BFGS: 260 14:45:38 -1388.549291 0.0000 BFGS: 261 14:45:38 -1388.549299 0.0000 BFGS: 262 14:45:39 -1388.549292 0.0000 BFGS: 263 14:45:39 -1388.549291 0.0000 BFGS: 264 14:45:40 -1388.549292 0.0000 BFGS: 265 14:45:40 -1388.549296 0.0000 BFGS: 266 14:45:41 -1388.549296 0.0000 BFGS: 267 14:45:43 -1388.549289 0.0000 BFGS: 268 14:45:43 -1388.549294 0.0000 BFGS: 269 14:45:44 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Maximum force component: 3.7516390916046867e-07 eV/Angstrom Maximum stress component: 5.525715175082268e-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', '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 = [[0.00000000e+00 8.64804112e-01 1.16061106e-33] [5.00000000e-01 3.64804112e-01 0.00000000e+00] [0.00000000e+00 1.35195888e-01 2.90152766e-34] [5.00000000e-01 6.35195888e-01 0.00000000e+00] [5.45050954e-16 7.59977059e-01 5.00000000e-01] [5.00000000e-01 2.59977059e-01 5.00000000e-01] [5.45060131e-16 2.40022941e-01 5.00000000e-01] [5.00000000e-01 7.40022941e-01 5.00000000e-01] [1.02289910e-01 0.00000000e+00 9.79869286e-02] 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[8.81224027e-01 1.77132340e-01 7.84211201e-01] [1.18775973e-01 1.77132340e-01 2.15788799e-01] [3.28734200e-01 8.24452504e-01 6.08203941e-01] [6.71265800e-01 8.24452504e-01 3.91796059e-01] [8.28734200e-01 3.24452504e-01 6.08203941e-01] [1.71265800e-01 3.24452504e-01 3.91796059e-01] [6.71265800e-01 1.75547496e-01 3.91796059e-01] [3.28734200e-01 1.75547496e-01 6.08203941e-01] [1.71265800e-01 6.75547496e-01 3.91796059e-01] [8.28734200e-01 6.75547496e-01 6.08203941e-01] [1.59674228e-01 8.44502128e-01 5.37385001e-01] [8.40325772e-01 8.44502128e-01 4.62614999e-01] [6.59674228e-01 3.44502128e-01 5.37385001e-01] [3.40325772e-01 3.44502128e-01 4.62614999e-01] [8.40325772e-01 1.55497872e-01 4.62614999e-01] [1.59674228e-01 1.55497872e-01 5.37385001e-01] [3.40325772e-01 6.55497872e-01 4.62614999e-01] [6.59674228e-01 6.55497872e-01 5.37385001e-01] [6.03040781e-01 3.86499855e-01 4.87050551e-02] [3.96959219e-01 3.86499855e-01 9.51294945e-01] [1.03040781e-01 8.86499855e-01 4.87050551e-02] [8.96959219e-01 8.86499855e-01 9.51294945e-01] [3.96959219e-01 6.13500145e-01 9.51294945e-01] [6.03040781e-01 6.13500145e-01 4.87050551e-02] [8.96959219e-01 1.13500145e-01 9.51294945e-01] [1.03040781e-01 1.13500145e-01 4.87050551e-02] [2.32224958e-01 8.86358872e-01 6.57219821e-01] [7.67775042e-01 8.86358872e-01 3.42780179e-01] [7.32224958e-01 3.86358872e-01 6.57219821e-01] [2.67775042e-01 3.86358872e-01 3.42780179e-01] [7.67775042e-01 1.13641128e-01 3.42780179e-01] [2.32224958e-01 1.13641128e-01 6.57219821e-01] [2.67775042e-01 6.13641128e-01 3.42780179e-01] [7.32224958e-01 6.13641128e-01 6.57219821e-01] [6.10902658e-01 2.74048992e-01 4.11435623e-01] [3.89097342e-01 2.74048992e-01 5.88564377e-01] [1.10902658e-01 7.74048992e-01 4.11435623e-01] [8.89097342e-01 7.74048992e-01 5.88564377e-01] [3.89097342e-01 7.25951008e-01 5.88564377e-01] [6.10902658e-01 7.25951008e-01 4.11435623e-01] [8.89097342e-01 2.25951008e-01 5.88564377e-01] [1.10902658e-01 2.25951008e-01 4.11435623e-01]] cellpar = Cell([[14.258061318801806, 2.5462273632860534e-19, -0.11728931220544957], [2.5164980357454906e-19, 13.87690722878289, -6.780737481465525e-19], [1.5693006179009417, -3.304009506509595e-19, 7.371466455619434]]) forces = [[-4.13265718e-28 -2.27890106e-08 1.11354998e-27] [-4.13265718e-28 -2.27890106e-08 1.11354998e-27] [ 4.13265718e-28 2.27890106e-08 -1.11354998e-27] [ 4.13265718e-28 2.27890106e-08 -1.11354998e-27] [ 8.31640582e-29 4.58597584e-09 -2.24086663e-28] [ 8.31640582e-29 4.58597584e-09 -2.24086663e-28] [-8.31640582e-29 -4.58597584e-09 2.24086663e-28] [-8.31640582e-29 -4.58597584e-09 2.24086663e-28] [-3.00218567e-09 1.45215009e-28 -4.07161752e-09] [ 3.00218567e-09 -1.45215009e-28 4.07161752e-09] [-3.00218567e-09 1.45215009e-28 -4.07161752e-09] [ 3.00218567e-09 -1.45215009e-28 4.07161752e-09] [ 8.05440048e-10 -5.31115786e-28 1.12318882e-08] [-8.05440048e-10 5.31115786e-28 -1.12318882e-08] [ 8.05440048e-10 -5.31115786e-28 1.12318882e-08] [-8.05440048e-10 5.31115786e-28 -1.12318882e-08] [ 1.39039500e-07 4.41301177e-09 -5.86227837e-08] [-1.39039500e-07 4.41301177e-09 5.86227837e-08] [ 1.39039500e-07 4.41301177e-09 -5.86227837e-08] [-1.39039500e-07 4.41301177e-09 5.86227837e-08] [-1.39039500e-07 -4.41301177e-09 5.86227837e-08] [ 1.39039500e-07 -4.41301177e-09 -5.86227837e-08] [-1.39039500e-07 -4.41301177e-09 5.86227837e-08] [ 1.39039500e-07 -4.41301177e-09 -5.86227837e-08] [-3.15839268e-09 5.19535168e-09 1.09302689e-09] [ 3.15839268e-09 5.19535168e-09 -1.09302689e-09] [-3.15839268e-09 5.19535168e-09 1.09302689e-09] [ 3.15839268e-09 5.19535168e-09 -1.09302689e-09] [ 3.15839268e-09 -5.19535168e-09 -1.09302689e-09] [-3.15839268e-09 -5.19535168e-09 1.09302689e-09] [ 3.15839268e-09 -5.19535168e-09 -1.09302689e-09] [-3.15839268e-09 -5.19535168e-09 1.09302689e-09] [-1.73339331e-09 4.39340553e-09 1.85774999e-09] [ 1.73339331e-09 4.39340553e-09 -1.85774999e-09] [-1.73339331e-09 4.39340553e-09 1.85774999e-09] [ 1.73339331e-09 4.39340553e-09 -1.85774999e-09] [ 1.73339331e-09 -4.39340553e-09 -1.85774999e-09] [-1.73339331e-09 -4.39340553e-09 1.85774999e-09] [ 1.73339331e-09 -4.39340553e-09 -1.85774999e-09] [-1.73339331e-09 -4.39340553e-09 1.85774999e-09] [-1.97650025e-08 -4.94150607e-09 3.15869202e-09] [ 1.97650025e-08 -4.94150607e-09 -3.15869202e-09] [-1.97650025e-08 -4.94150607e-09 3.15869202e-09] [ 1.97650025e-08 -4.94150607e-09 -3.15869202e-09] [ 1.97650025e-08 4.94150607e-09 -3.15869202e-09] [-1.97650025e-08 4.94150607e-09 3.15869202e-09] [ 1.97650025e-08 4.94150607e-09 -3.15869202e-09] [-1.97650025e-08 4.94150607e-09 3.15869202e-09] [ 2.11532982e-07 -2.85328031e-07 3.75163909e-07] [-2.11532982e-07 -2.85328031e-07 -3.75163909e-07] [ 2.11532982e-07 -2.85328031e-07 3.75163909e-07] [-2.11532982e-07 -2.85328031e-07 -3.75163909e-07] [-2.11532982e-07 2.85328031e-07 -3.75163909e-07] [ 2.11532982e-07 2.85328031e-07 3.75163909e-07] [-2.11532982e-07 2.85328031e-07 -3.75163909e-07] [ 2.11532982e-07 2.85328031e-07 3.75163909e-07] [ 2.35606964e-08 8.16580210e-09 -3.00970767e-08] [-2.35606964e-08 8.16580210e-09 3.00970767e-08] [ 2.35606964e-08 8.16580210e-09 -3.00970767e-08] [-2.35606964e-08 8.16580210e-09 3.00970767e-08] [-2.35606964e-08 -8.16580210e-09 3.00970767e-08] [ 2.35606964e-08 -8.16580210e-09 -3.00970767e-08] [-2.35606964e-08 -8.16580210e-09 3.00970767e-08] [ 2.35606964e-08 -8.16580210e-09 -3.00970767e-08] [-1.47712351e-07 2.29687016e-07 -3.72128912e-07] [ 1.47712351e-07 2.29687016e-07 3.72128912e-07] [-1.47712351e-07 2.29687016e-07 -3.72128912e-07] [ 1.47712351e-07 2.29687016e-07 3.72128912e-07] [ 1.47712351e-07 -2.29687016e-07 3.72128912e-07] [-1.47712351e-07 -2.29687016e-07 -3.72128912e-07] [ 1.47712351e-07 -2.29687016e-07 3.72128912e-07] [-1.47712351e-07 -2.29687016e-07 -3.72128912e-07]] stress = [-3.30336888e-09 1.37370195e-09 5.52571518e-09 -4.34323241e-29 2.14654955e-09 8.25604533e-29] energy per atom = -19.285406883324143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0