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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 16:08:01 -148.104186 0.185553 BFGS: 1 16:08:01 -148.119151 0.183674 BFGS: 2 16:08:02 -148.192200 0.165358 BFGS: 3 16:08:02 -148.204395 0.164780 BFGS: 4 16:08:02 -148.289002 0.168423 BFGS: 5 16:08:02 -148.339179 0.176883 BFGS: 6 16:08:03 -148.358568 0.183786 BFGS: 7 16:08:03 -148.377516 0.189737 BFGS: 8 16:08:04 -148.408048 0.197338 BFGS: 9 16:08:05 -148.432384 0.200506 BFGS: 10 16:08:05 -148.450303 0.199331 BFGS: 11 16:08:05 -148.463952 0.196275 BFGS: 12 16:08:06 -148.481384 0.192690 BFGS: 13 16:08:06 -148.503561 0.190402 BFGS: 14 16:08:07 -148.523476 0.190730 BFGS: 15 16:08:08 -148.541359 0.192456 BFGS: 16 16:08:09 -148.557386 0.194236 BFGS: 17 16:08:10 -148.573272 0.195149 BFGS: 18 16:08:10 -148.590266 0.195033 BFGS: 19 16:08:11 -148.608541 0.194111 BFGS: 20 16:08:12 -148.627817 0.192616 BFGS: 21 16:08:13 -148.647729 0.190715 BFGS: 22 16:08:13 -148.667949 0.188523 BFGS: 23 16:08:13 -148.688241 0.186122 BFGS: 24 16:08:14 -148.708366 0.183587 BFGS: 25 16:08:15 -148.728182 0.180963 BFGS: 26 16:08:15 -148.747604 0.178283 BFGS: 27 16:08:16 -148.766585 0.175570 BFGS: 28 16:08:17 -148.785107 0.175727 BFGS: 29 16:08:17 -148.803164 0.174979 BFGS: 30 16:08:18 -148.820762 0.173432 BFGS: 31 16:08:18 -148.837912 0.171187 BFGS: 32 16:08:19 -148.854624 0.168330 BFGS: 33 16:08:19 -148.870912 0.164934 BFGS: 34 16:08:20 -148.886783 0.161086 BFGS: 35 16:08:20 -148.902240 0.156854 BFGS: 36 16:08:21 -148.917301 0.152259 BFGS: 37 16:08:21 -148.932040 0.148037 BFGS: 38 16:08:21 -148.946406 0.145204 BFGS: 39 16:08:22 -148.960390 0.142311 BFGS: 40 16:08:22 -148.974053 0.139377 BFGS: 41 16:08:22 -148.987341 0.136419 BFGS: 42 16:08:23 -149.000226 0.133618 BFGS: 43 16:08:23 -149.012690 0.131092 BFGS: 44 16:08:23 -149.024780 0.127877 BFGS: 45 16:08:24 -149.036500 0.124130 BFGS: 46 16:08:24 -149.047809 0.120842 BFGS: 47 16:08:25 -149.058723 0.117499 BFGS: 48 16:08:25 -149.069231 0.114130 BFGS: 49 16:08:26 -149.079335 0.110738 BFGS: 50 16:08:27 -149.089036 0.107319 BFGS: 51 16:08:27 -149.098351 0.103870 BFGS: 52 16:08:27 -149.107328 0.100394 BFGS: 53 16:08:28 -149.115984 0.096902 BFGS: 54 16:08:28 -149.124361 0.093398 BFGS: 55 16:08:29 -149.132510 0.089875 BFGS: 56 16:08:30 -149.140500 0.093488 BFGS: 57 16:08:31 -149.148413 0.099191 BFGS: 58 16:08:31 -149.156342 0.105277 BFGS: 59 16:08:31 -149.164398 0.111464 BFGS: 60 16:08:31 -149.172733 0.117456 BFGS: 61 16:08:31 -149.181524 0.122908 BFGS: 62 16:08:32 -149.190992 0.127382 BFGS: 63 16:08:32 -149.201428 0.130261 BFGS: 64 16:08:32 -149.213230 0.130534 BFGS: 65 16:08:32 -149.227102 0.126236 BFGS: 66 16:08:34 -149.244555 0.124343 BFGS: 67 16:08:35 -149.259661 0.116123 BFGS: 68 16:08:36 -149.276320 0.095681 BFGS: 69 16:08:37 -149.288507 0.082413 BFGS: 70 16:08:39 -149.299753 0.067578 BFGS: 71 16:08:40 -149.306840 0.063549 BFGS: 72 16:08:41 -149.313980 0.060384 BFGS: 73 16:08:41 -149.319593 0.058894 BFGS: 74 16:08:41 -149.324675 0.061513 BFGS: 75 16:08:41 -149.329455 0.063664 BFGS: 76 16:08:42 -149.334021 0.064719 BFGS: 77 16:08:42 -149.338432 0.064945 BFGS: 78 16:08:43 -149.342730 0.064455 BFGS: 79 16:08:43 -149.346963 0.063292 BFGS: 80 16:08:44 -149.351191 0.061439 BFGS: 81 16:08:45 -149.355496 0.061308 BFGS: 82 16:08:45 -149.359978 0.065510 BFGS: 83 16:08:46 -149.364766 0.069452 BFGS: 84 16:08:46 -149.370039 0.072966 BFGS: 85 16:08:48 -149.376051 0.075764 BFGS: 86 16:08:48 -149.383209 0.077271 BFGS: 87 16:08:49 -149.392309 0.083841 BFGS: 88 16:08:50 -149.404638 0.089435 BFGS: 89 16:08:50 -149.412864 0.075949 BFGS: 90 16:08:51 -149.419687 0.056864 BFGS: 91 16:08:51 -149.424974 0.049798 BFGS: 92 16:08:51 -149.429397 0.041921 BFGS: 93 16:08:51 -149.432030 0.042781 BFGS: 94 16:08:51 -149.434244 0.047101 BFGS: 95 16:08:52 -149.436531 0.047380 BFGS: 96 16:08:52 -149.438121 0.044457 BFGS: 97 16:08:52 -149.439325 0.039189 BFGS: 98 16:08:52 -149.440228 0.031231 BFGS: 99 16:08:52 -149.440860 0.021769 BFGS: 100 16:08:53 -149.441503 0.015961 BFGS: 101 16:08:53 -149.442344 0.016371 BFGS: 102 16:08:53 -149.442787 0.016351 BFGS: 103 16:08:54 -149.443011 0.014468 BFGS: 104 16:08:54 -149.443198 0.014099 BFGS: 105 16:08:55 -149.443488 0.013965 BFGS: 106 16:08:55 -149.443859 0.015744 BFGS: 107 16:08:55 -149.444270 0.019532 BFGS: 108 16:08:56 -149.444688 0.019307 BFGS: 109 16:08:56 -149.445163 0.018096 BFGS: 110 16:08:56 -149.445709 0.019331 BFGS: 111 16:08:56 -149.446245 0.019996 BFGS: 112 16:08:57 -149.446697 0.020043 BFGS: 113 16:08:57 -149.447089 0.020260 BFGS: 114 16:08:57 -149.447479 0.019833 BFGS: 115 16:08:58 -149.447872 0.020167 BFGS: 116 16:08:58 -149.448219 0.020792 BFGS: 117 16:08:59 -149.448513 0.021396 BFGS: 118 16:08:59 -149.448798 0.021737 BFGS: 119 16:08:59 -149.449084 0.021609 BFGS: 120 16:08:59 -149.449325 0.020977 BFGS: 121 16:09:00 -149.449501 0.020173 BFGS: 122 16:09:00 -149.449638 0.019522 BFGS: 123 16:09:01 -149.449760 0.019159 BFGS: 124 16:09:02 -149.449872 0.019149 BFGS: 125 16:09:02 -149.449975 0.019412 BFGS: 126 16:09:03 -149.450083 0.019792 BFGS: 127 16:09:04 -149.450214 0.020158 BFGS: 128 16:09:04 -149.450374 0.020338 BFGS: 129 16:09:05 -149.450544 0.020185 BFGS: 130 16:09:06 -149.450705 0.019738 BFGS: 131 16:09:07 -149.450852 0.019190 BFGS: 132 16:09:08 -149.450996 0.018700 BFGS: 133 16:09:08 -149.451139 0.018369 BFGS: 134 16:09:09 -149.451262 0.018243 BFGS: 135 16:09:10 -149.451352 0.018221 BFGS: 136 16:09:11 -149.451426 0.018138 BFGS: 137 16:09:12 -149.451517 0.017854 BFGS: 138 16:09:14 -149.451665 0.017138 BFGS: 139 16:09:15 -149.451904 0.015684 BFGS: 140 16:09:16 -149.452226 0.018496 BFGS: 141 16:09:17 -149.452542 0.018604 BFGS: 142 16:09:18 -149.452765 0.014377 BFGS: 143 16:09:19 -149.452908 0.011409 BFGS: 144 16:09:20 -149.453011 0.009156 BFGS: 145 16:09:20 -149.453091 0.009214 BFGS: 146 16:09:21 -149.453160 0.009601 BFGS: 147 16:09:21 -149.453241 0.010110 BFGS: 148 16:09:22 -149.453351 0.010533 BFGS: 149 16:09:23 -149.453480 0.010506 BFGS: 150 16:09:23 -149.453592 0.009880 BFGS: 151 16:09:24 -149.453677 0.009262 BFGS: 152 16:09:25 -149.453763 0.009323 BFGS: 153 16:09:26 -149.453879 0.010278 BFGS: 154 16:09:27 -149.454030 0.012009 BFGS: 155 16:09:28 -149.454202 0.012777 BFGS: 156 16:09:29 -149.454380 0.013236 BFGS: 157 16:09:29 -149.454554 0.011779 BFGS: 158 16:09:30 -149.454692 0.007799 BFGS: 159 16:09:31 -149.454770 0.006887 BFGS: 160 16:09:31 -149.454812 0.006683 BFGS: 161 16:09:32 -149.454849 0.006762 BFGS: 162 16:09:32 -149.454895 0.006672 BFGS: 163 16:09:33 -149.454943 0.006173 BFGS: 164 16:09:33 -149.454986 0.006364 BFGS: 165 16:09:34 -149.455026 0.005698 BFGS: 166 16:09:35 -149.455074 0.004865 BFGS: 167 16:09:35 -149.455131 0.004510 BFGS: 168 16:09:36 -149.455179 0.005234 BFGS: 169 16:09:37 -149.455207 0.005417 BFGS: 170 16:09:37 -149.455224 0.004088 BFGS: 171 16:09:38 -149.455237 0.004122 BFGS: 172 16:09:38 -149.455247 0.003977 BFGS: 173 16:09:39 -149.455253 0.003782 BFGS: 174 16:09:40 -149.455256 0.003633 BFGS: 175 16:09:40 -149.455260 0.003532 BFGS: 176 16:09:41 -149.455264 0.003523 BFGS: 177 16:09:42 -149.455267 0.003615 BFGS: 178 16:09:42 -149.455270 0.003751 BFGS: 179 16:09:43 -149.455272 0.003901 BFGS: 180 16:09:43 -149.455276 0.004037 BFGS: 181 16:09:44 -149.455279 0.004117 BFGS: 182 16:09:45 -149.455285 0.004124 BFGS: 183 16:09:45 -149.455294 0.004071 BFGS: 184 16:09:46 -149.455311 0.004204 BFGS: 185 16:09:46 -149.455339 0.005101 BFGS: 186 16:09:47 -149.455374 0.005328 BFGS: 187 16:09:48 -149.455404 0.005208 BFGS: 188 16:09:48 -149.455426 0.004881 BFGS: 189 16:09:49 -149.455451 0.004261 BFGS: 190 16:09:50 -149.455485 0.004054 BFGS: 191 16:09:50 -149.455523 0.005023 BFGS: 192 16:09:51 -149.455549 0.004406 BFGS: 193 16:09:51 -149.455561 0.002796 BFGS: 194 16:09:52 -149.455567 0.001931 BFGS: 195 16:09:53 -149.455572 0.001473 BFGS: 196 16:09:53 -149.455574 0.001372 BFGS: 197 16:09:54 -149.455575 0.001264 BFGS: 198 16:09:54 -149.455577 0.001165 BFGS: 199 16:09:55 -149.455580 0.001647 BFGS: 200 16:09:55 -149.455585 0.002164 BFGS: 201 16:09:56 -149.455592 0.002798 BFGS: 202 16:09:56 -149.455599 0.002936 BFGS: 203 16:09:57 -149.455606 0.002314 BFGS: 204 16:09:58 -149.455610 0.001406 BFGS: 205 16:09:58 -149.455612 0.000780 BFGS: 206 16:09:59 -149.455612 0.000578 BFGS: 207 16:09:59 -149.455612 0.000328 BFGS: 208 16:10:00 -149.455612 0.000131 BFGS: 209 16:10:00 -149.455612 0.000067 BFGS: 210 16:10:01 -149.455612 0.000027 BFGS: 211 16:10:01 -149.455612 0.000018 BFGS: 212 16:10:02 -149.455612 0.000013 BFGS: 213 16:10:03 -149.455612 0.000006 BFGS: 214 16:10:03 -149.455612 0.000004 BFGS: 215 16:10:04 -149.455612 0.000003 BFGS: 216 16:10:04 -149.455612 0.000002 BFGS: 217 16:10:05 -149.455612 0.000001 BFGS: 218 16:10:05 -149.455612 0.000000 BFGS: 219 16:10:06 -149.455612 0.000000 BFGS: 220 16:10:06 -149.455612 0.000000 BFGS: 221 16:10:07 -149.455612 0.000000 BFGS: 222 16:10:07 -149.455612 0.000000 BFGS: 223 16:10:07 -149.455612 0.000000 BFGS: 224 16:10:08 -149.455612 0.000000 BFGS: 225 16:10:08 -149.455612 0.000000 BFGS: 226 16:10:08 -149.455612 0.000000 BFGS: 227 16:10:08 -149.455612 0.000000 BFGS: 228 16:10:09 -149.455612 0.000000 BFGS: 229 16:10:09 -149.455612 0.000000 Minimization converged after 229 steps. Maximum force component: 7.655151406434775e-09 eV/Angstrom Maximum stress component: 1.5434566748433717e-11 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 = [[9.79843569e-02 0.00000000e+00 0.00000000e+00] [9.02015643e-01 0.00000000e+00 0.00000000e+00] [5.97984357e-01 5.00000000e-01 3.13451362e-35] [4.02015643e-01 5.00000000e-01 8.27648181e-36] [2.98074938e-01 0.00000000e+00 8.28786475e-36] [7.01925062e-01 1.64127222e-35 1.13462014e-34] [7.98074938e-01 5.00000000e-01 2.74595703e-36] [2.01925062e-01 5.00000000e-01 1.22033722e-34] [1.74337224e-16 2.11228510e-01 5.00000000e-01] [1.74337224e-16 7.88771490e-01 5.00000000e-01] [5.00000000e-01 7.11228510e-01 5.00000000e-01] [5.00000000e-01 2.88771490e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 4.74360187e-01] [7.50000000e-01 7.50000000e-01 4.74360187e-01] [7.50000000e-01 2.50000000e-01 5.25639813e-01] [2.50000000e-01 7.50000000e-01 5.25639813e-01] [6.87356348e-01 8.45612290e-01 1.29152030e-01] [3.12643652e-01 1.54387710e-01 1.29152030e-01] [3.12643652e-01 8.45612290e-01 8.70847970e-01] [6.87356348e-01 1.54387710e-01 8.70847970e-01] [1.87356348e-01 3.45612290e-01 1.29152030e-01] [8.12643652e-01 6.54387710e-01 1.29152030e-01] [8.12643652e-01 3.45612290e-01 8.70847970e-01] [1.87356348e-01 6.54387710e-01 8.70847970e-01] [7.01718075e-01 8.87022986e-01 6.30034472e-01] [2.98281925e-01 1.12977014e-01 6.30034472e-01] [2.98281925e-01 8.87022986e-01 3.69965528e-01] [7.01718075e-01 1.12977014e-01 3.69965528e-01] [2.01718075e-01 3.87022986e-01 6.30034472e-01] [7.98281925e-01 6.12977014e-01 6.30034472e-01] [7.98281925e-01 3.87022986e-01 3.69965528e-01] [2.01718075e-01 6.12977014e-01 3.69965528e-01] [6.20981425e-01 7.65883606e-01 4.90499195e-01] [3.79018575e-01 2.34116394e-01 4.90499195e-01] [3.79018575e-01 7.65883606e-01 5.09500805e-01] [6.20981425e-01 2.34116394e-01 5.09500805e-01] [1.20981425e-01 2.65883606e-01 4.90499195e-01] [8.79018575e-01 7.34116394e-01 4.90499195e-01] [8.79018575e-01 2.65883606e-01 5.09500805e-01] [1.20981425e-01 7.34116394e-01 5.09500805e-01] [5.81894078e-01 6.55241404e-01 1.35503693e-01] [4.18105922e-01 3.44758596e-01 1.35503693e-01] [4.18105922e-01 6.55241404e-01 8.64496307e-01] [5.81894078e-01 3.44758596e-01 8.64496307e-01] [8.18940779e-02 1.55241404e-01 1.35503693e-01] [9.18105922e-01 8.44758596e-01 1.35503693e-01] [9.18105922e-01 1.55241404e-01 8.64496307e-01] [8.18940779e-02 8.44758596e-01 8.64496307e-01] [5.99435470e-01 6.14528198e-01 6.34450730e-01] [4.00564530e-01 3.85471802e-01 6.34450730e-01] [4.00564530e-01 6.14528198e-01 3.65549270e-01] [5.99435470e-01 3.85471802e-01 3.65549270e-01] [9.94354702e-02 1.14528198e-01 6.34450730e-01] [9.00564530e-01 8.85471802e-01 6.34450730e-01] [9.00564530e-01 1.14528198e-01 3.65549270e-01] [9.94354702e-02 8.85471802e-01 3.65549270e-01] [1.97918102e-01 1.04675629e-01 9.79336368e-01] [8.02081898e-01 8.95324371e-01 9.79336368e-01] [8.02081898e-01 1.04675629e-01 2.06636318e-02] [1.97918102e-01 8.95324371e-01 2.06636318e-02] [6.97918102e-01 6.04675629e-01 9.79336368e-01] [3.02081898e-01 3.95324371e-01 9.79336368e-01] [3.02081898e-01 6.04675629e-01 2.06636318e-02] [6.97918102e-01 3.95324371e-01 2.06636318e-02] [6.89188396e-01 8.12313481e-01 4.26819629e-01] [3.10811604e-01 1.87686519e-01 4.26819629e-01] [3.10811604e-01 8.12313481e-01 5.73180371e-01] [6.89188396e-01 1.87686519e-01 5.73180371e-01] [1.89188396e-01 3.12313481e-01 4.26819629e-01] [8.10811604e-01 6.87686519e-01 4.26819629e-01] [8.10811604e-01 3.12313481e-01 5.73180371e-01] [1.89188396e-01 6.87686519e-01 5.73180371e-01] [5.75410710e-01 6.86222747e-01 4.38305899e-01] [4.24589290e-01 3.13777253e-01 4.38305899e-01] [4.24589290e-01 6.86222747e-01 5.61694101e-01] [5.75410710e-01 3.13777253e-01 5.61694101e-01] [7.54107103e-02 1.86222747e-01 4.38305899e-01] [9.24589290e-01 8.13777253e-01 4.38305899e-01] [9.24589290e-01 1.86222747e-01 5.61694101e-01] [7.54107103e-02 8.13777253e-01 5.61694101e-01] [1.19137535e-01 9.28668099e-02 9.35110106e-01] [8.80862465e-01 9.07133190e-01 9.35110106e-01] [8.80862465e-01 9.28668099e-02 6.48898939e-02] [1.19137535e-01 9.07133190e-01 6.48898939e-02] [6.19137535e-01 5.92866810e-01 9.35110106e-01] [3.80862465e-01 4.07133190e-01 9.35110106e-01] [3.80862465e-01 5.92866810e-01 6.48898939e-02] [6.19137535e-01 4.07133190e-01 6.48898939e-02] [2.76765195e-01 9.21885734e-02 9.28953554e-01] [7.23234805e-01 9.07811427e-01 9.28953554e-01] [7.23234805e-01 9.21885734e-02 7.10464459e-02] [2.76765195e-01 9.07811427e-01 7.10464459e-02] [7.76765195e-01 5.92188573e-01 9.28953554e-01] [2.23234805e-01 4.07811427e-01 9.28953554e-01] [2.23234805e-01 5.92188573e-01 7.10464459e-02] [7.76765195e-01 4.07811427e-01 7.10464459e-02]] cellpar = Cell([20.041060060751352, 16.196192127428127, 5.0031750320797235]) forces = [[ 5.25445514e-09 0.00000000e+00 4.93351148e-31] [-5.25445514e-09 0.00000000e+00 3.70013361e-31] [ 5.25445514e-09 0.00000000e+00 0.00000000e+00] [-5.25445514e-09 0.00000000e+00 4.93351148e-31] [-1.44991538e-09 0.00000000e+00 9.86702296e-31] [ 1.44991538e-09 0.00000000e+00 4.93351148e-31] [-1.44991538e-09 0.00000000e+00 -1.48005344e-30] [ 1.44991538e-09 0.00000000e+00 -4.93351148e-31] [ 0.00000000e+00 -2.82911015e-10 1.85006681e-31] [ 0.00000000e+00 2.82911015e-10 -4.93351148e-31] [ 0.00000000e+00 -2.82911015e-10 2.46675574e-31] [ 0.00000000e+00 2.82911015e-10 -2.46675574e-31] [ 0.00000000e+00 1.59706785e-30 -4.37908903e-09] [-4.94050274e-31 -1.39743437e-30 -4.37908903e-09] [ 0.00000000e+00 -1.59706785e-30 4.37908903e-09] [ 0.00000000e+00 -1.79670133e-30 4.37908903e-09] [-1.29580842e-09 -1.68479233e-09 6.87373667e-09] [ 1.29580842e-09 1.68479233e-09 6.87373667e-09] [ 1.29580842e-09 -1.68479233e-09 -6.87373667e-09] [-1.29580842e-09 1.68479233e-09 -6.87373667e-09] [-1.29580842e-09 -1.68479233e-09 6.87373667e-09] [ 1.29580842e-09 1.68479233e-09 6.87373667e-09] [ 1.29580842e-09 -1.68479233e-09 -6.87373667e-09] [-1.29580842e-09 1.68479233e-09 -6.87373667e-09] [-1.19869479e-09 2.84630060e-09 -5.84837828e-09] [ 1.19869479e-09 -2.84630060e-09 -5.84837828e-09] [ 1.19869479e-09 2.84630060e-09 5.84837828e-09] [-1.19869479e-09 -2.84630060e-09 5.84837828e-09] [-1.19869479e-09 2.84630060e-09 -5.84837828e-09] [ 1.19869479e-09 -2.84630060e-09 -5.84837828e-09] [ 1.19869479e-09 2.84630060e-09 5.84837828e-09] [-1.19869479e-09 -2.84630060e-09 5.84837828e-09] [-1.00484836e-09 6.06910124e-10 -1.60758042e-09] [ 1.00484836e-09 -6.06910124e-10 -1.60758042e-09] [ 1.00484836e-09 6.06910124e-10 1.60758042e-09] [-1.00484836e-09 -6.06910124e-10 1.60758042e-09] [-1.00484836e-09 6.06910124e-10 -1.60758042e-09] [ 1.00484836e-09 -6.06910124e-10 -1.60758042e-09] [ 1.00484836e-09 6.06910124e-10 1.60758042e-09] [-1.00484836e-09 -6.06910124e-10 1.60758042e-09] [ 2.16607750e-09 -2.33695361e-09 5.12956144e-09] [-2.16607750e-09 2.33695361e-09 5.12956144e-09] [-2.16607750e-09 -2.33695361e-09 -5.12956144e-09] [ 2.16607750e-09 2.33695361e-09 -5.12956144e-09] [ 2.16607750e-09 -2.33695361e-09 5.12956144e-09] [-2.16607750e-09 2.33695361e-09 5.12956144e-09] [-2.16607750e-09 -2.33695361e-09 -5.12956144e-09] [ 2.16607750e-09 2.33695361e-09 -5.12956144e-09] [-8.19811243e-10 -2.90788571e-09 -5.07797025e-09] [ 8.19811243e-10 2.90788571e-09 -5.07797025e-09] [ 8.19811243e-10 -2.90788571e-09 5.07797025e-09] [-8.19811243e-10 2.90788571e-09 5.07797025e-09] [-8.19811243e-10 -2.90788571e-09 -5.07797025e-09] [ 8.19811243e-10 2.90788571e-09 -5.07797025e-09] [ 8.19811243e-10 -2.90788571e-09 5.07797025e-09] [-8.19811243e-10 2.90788571e-09 5.07797025e-09] [ 2.14809634e-10 -1.27776571e-09 2.07535711e-09] [-2.14809634e-10 1.27776571e-09 2.07535711e-09] [-2.14809634e-10 -1.27776571e-09 -2.07535711e-09] [ 2.14809634e-10 1.27776571e-09 -2.07535711e-09] [ 2.14809634e-10 -1.27776571e-09 2.07535711e-09] [-2.14809634e-10 1.27776571e-09 2.07535711e-09] [-2.14809634e-10 -1.27776571e-09 -2.07535711e-09] [ 2.14809634e-10 1.27776571e-09 -2.07535711e-09] [ 9.16863337e-10 -7.18196615e-09 5.16666976e-09] [-9.16863337e-10 7.18196615e-09 5.16666976e-09] [-9.16863337e-10 -7.18196615e-09 -5.16666976e-09] [ 9.16863337e-10 7.18196615e-09 -5.16666976e-09] [ 9.16863337e-10 -7.18196615e-09 5.16666976e-09] [-9.16863337e-10 7.18196615e-09 5.16666976e-09] [-9.16863337e-10 -7.18196615e-09 -5.16666976e-09] [ 9.16863337e-10 7.18196615e-09 -5.16666976e-09] [ 6.64614248e-09 3.74187876e-09 -3.70818626e-09] [-6.64614248e-09 -3.74187876e-09 -3.70818626e-09] [-6.64614248e-09 3.74187876e-09 3.70818626e-09] [ 6.64614248e-09 -3.74187876e-09 3.70818626e-09] [ 6.64614248e-09 3.74187876e-09 -3.70818626e-09] [-6.64614248e-09 -3.74187876e-09 -3.70818626e-09] [-6.64614248e-09 3.74187876e-09 3.70818626e-09] [ 6.64614248e-09 -3.74187876e-09 3.70818626e-09] [-7.65515141e-09 5.11114381e-09 2.84759386e-09] [ 7.65515141e-09 -5.11114381e-09 2.84759386e-09] [ 7.65515141e-09 5.11114381e-09 -2.84759386e-09] [-7.65515141e-09 -5.11114381e-09 -2.84759386e-09] [-7.65515141e-09 5.11114381e-09 2.84759386e-09] [ 7.65515141e-09 -5.11114381e-09 2.84759386e-09] [ 7.65515141e-09 5.11114381e-09 -2.84759386e-09] [-7.65515141e-09 -5.11114381e-09 -2.84759386e-09] [ 5.88079531e-10 -2.01749826e-09 -4.19337175e-09] [-5.88079531e-10 2.01749826e-09 -4.19337175e-09] [-5.88079531e-10 -2.01749826e-09 4.19337175e-09] [ 5.88079531e-10 2.01749826e-09 4.19337175e-09] [ 5.88079531e-10 -2.01749826e-09 -4.19337175e-09] [-5.88079531e-10 2.01749826e-09 -4.19337175e-09] [-5.88079531e-10 -2.01749826e-09 4.19337175e-09] [ 5.88079531e-10 2.01749826e-09 4.19337175e-09]] stress = [-1.33642346e-11 1.54345667e-11 -7.39923955e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5568292963190602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0