element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP84_10_i4m3n10o_7o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.2304', '0.56199443', '0.82587457', '105.9394', '0.75170035', '0.21556713', '0.64786681', '0.40301867', '0.39671244', '0.10633634', '0.0072051833', '0.11256226', '0.32852543', '0.41257573', '0.62199539', '0.25593437', '0.21573968', '0.92663575', '0.237792', '0.38521248', '0.28897077', '0.46212573', '0.32017794', '0.78669083', '0.25041494', '0.10766276', '0.77151708', '0.86579596', '0.32364324', '0.76048633', '0.63861712', '0.17262042', '0.71397819', '0.69599076', '0.16299929', '0.21355891', '0.48833224', '0.15774796', '0.28471863', '0.2816605', '0.18000525', '0.27279029', '0.078827899', '0.0046519917', '0.24148892', '0.33805941', '0.50047909', '0.2292439', '0.66037839', '0.10974035', '0.18433328', '0.3596264', '0.21837318', '0.81614252', '0.61683395', '0.4051281', '0.31458579', '0.59536731', '0.40230694', '0.81682647', '0.36178853', '0.2276838', '0.31706598', '0.20693573', '0.098145849', '0.81292078', '0.98749518', '0.91307531', '0.68555502', '0.25327536'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0.75170035 0. ] [0.35213319 0. 0.21556713] [0.60328756 0. 0.40301867] [0.99279482 0. 0.10633634] [0.67147457 0. 0.11256226] [0.37800461 0.5 0.41257573] [0.78426032 0.5 0.25593437] [0.762208 0.5 0.92663575] [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]] spacegroup = 10 cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]] ========================================= Step Time Energy fmax BFGS: 0 14:05:35 -639.071214 1.702912 BFGS: 1 14:05:36 -639.551598 0.894943 BFGS: 2 14:05:36 -639.807016 0.455067 BFGS: 3 14:05:36 -639.878928 0.342718 BFGS: 4 14:05:36 -639.923538 0.306345 BFGS: 5 14:05:36 -639.944573 0.240592 BFGS: 6 14:05:36 -639.969426 0.157557 BFGS: 7 14:05:36 -639.986995 0.133460 BFGS: 8 14:05:36 -640.002265 0.123123 BFGS: 9 14:05:36 -640.015810 0.160187 BFGS: 10 14:05:36 -640.031321 0.232498 BFGS: 11 14:05:36 -640.047979 0.250816 BFGS: 12 14:05:36 -640.065224 0.195690 BFGS: 13 14:05:36 -640.081636 0.149553 BFGS: 14 14:05:36 -640.096436 0.155104 BFGS: 15 14:05:36 -640.108971 0.148697 BFGS: 16 14:05:36 -640.120140 0.166575 BFGS: 17 14:05:36 -640.131093 0.143058 BFGS: 18 14:05:36 -640.141776 0.133937 BFGS: 19 14:05:36 -640.151824 0.164491 BFGS: 20 14:05:36 -640.160793 0.152318 BFGS: 21 14:05:37 -640.170005 0.133278 BFGS: 22 14:05:37 -640.180973 0.140343 BFGS: 23 14:05:37 -640.192876 0.144902 BFGS: 24 14:05:37 -640.204468 0.146400 BFGS: 25 14:05:37 -640.215233 0.138223 BFGS: 26 14:05:37 -640.224768 0.124695 BFGS: 27 14:05:37 -640.231533 0.122826 BFGS: 28 14:05:37 -640.238026 0.120064 BFGS: 29 14:05:37 -640.243777 0.116711 BFGS: 30 14:05:38 -640.249278 0.112157 BFGS: 31 14:05:38 -640.254997 0.106189 BFGS: 32 14:05:38 -640.260825 0.098715 BFGS: 33 14:05:38 -640.265695 0.091568 BFGS: 34 14:05:38 -640.269205 0.085971 BFGS: 35 14:05:38 -640.271770 0.081736 BFGS: 36 14:05:38 -640.274062 0.077463 BFGS: 37 14:05:38 -640.276263 0.072460 BFGS: 38 14:05:38 -640.278377 0.066711 BFGS: 39 14:05:38 -640.280414 0.063653 BFGS: 40 14:05:38 -640.282408 0.058217 BFGS: 41 14:05:39 -640.284468 0.051253 BFGS: 42 14:05:39 -640.286707 0.054072 BFGS: 43 14:05:39 -640.289261 0.077347 BFGS: 44 14:05:39 -640.292178 0.080688 BFGS: 45 14:05:39 -640.295242 0.064544 BFGS: 46 14:05:39 -640.298277 0.071780 BFGS: 47 14:05:39 -640.301105 0.095842 BFGS: 48 14:05:39 -640.303894 0.096401 BFGS: 49 14:05:39 -640.306813 0.075631 BFGS: 50 14:05:39 -640.309970 0.088586 BFGS: 51 14:05:39 -640.313278 0.086779 BFGS: 52 14:05:39 -640.316705 0.095832 BFGS: 53 14:05:40 -640.320112 0.111424 BFGS: 54 14:05:40 -640.322952 0.098301 BFGS: 55 14:05:40 -640.324917 0.064102 BFGS: 56 14:05:40 -640.326673 0.054602 BFGS: 57 14:05:40 -640.328159 0.056430 BFGS: 58 14:05:40 -640.329837 0.058725 BFGS: 59 14:05:40 -640.331573 0.060281 BFGS: 60 14:05:41 -640.333438 0.059788 BFGS: 61 14:05:41 -640.335442 0.067938 BFGS: 62 14:05:41 -640.337587 0.066967 BFGS: 63 14:05:41 -640.339677 0.058026 BFGS: 64 14:05:41 -640.341467 0.046963 BFGS: 65 14:05:41 -640.342914 0.040593 BFGS: 66 14:05:41 -640.344100 0.031916 BFGS: 67 14:05:41 -640.345103 0.042523 BFGS: 68 14:05:42 -640.345947 0.040156 BFGS: 69 14:05:42 -640.346629 0.028398 BFGS: 70 14:05:42 -640.347206 0.023889 BFGS: 71 14:05:42 -640.347714 0.030133 BFGS: 72 14:05:42 -640.348176 0.038757 BFGS: 73 14:05:43 -640.348608 0.039956 BFGS: 74 14:05:43 -640.349023 0.032278 BFGS: 75 14:05:43 -640.349410 0.022464 BFGS: 76 14:05:43 -640.349739 0.022851 BFGS: 77 14:05:43 -640.350006 0.023565 BFGS: 78 14:05:43 -640.350239 0.020921 BFGS: 79 14:05:44 -640.350461 0.020670 BFGS: 80 14:05:44 -640.350673 0.018424 BFGS: 81 14:05:44 -640.350867 0.021731 BFGS: 82 14:05:44 -640.351038 0.021324 BFGS: 83 14:05:44 -640.351181 0.016016 BFGS: 84 14:05:44 -640.351291 0.013549 BFGS: 85 14:05:44 -640.351381 0.014732 BFGS: 86 14:05:44 -640.351474 0.015739 BFGS: 87 14:05:44 -640.351592 0.016486 BFGS: 88 14:05:44 -640.351730 0.022794 BFGS: 89 14:05:45 -640.351862 0.022548 BFGS: 90 14:05:45 -640.351970 0.016114 BFGS: 91 14:05:45 -640.352070 0.010933 BFGS: 92 14:05:45 -640.352177 0.011958 BFGS: 93 14:05:45 -640.352272 0.013047 BFGS: 94 14:05:45 -640.352334 0.012112 BFGS: 95 14:05:45 -640.352369 0.008277 BFGS: 96 14:05:45 -640.352394 0.005557 BFGS: 97 14:05:45 -640.352415 0.004890 BFGS: 98 14:05:46 -640.352431 0.004152 BFGS: 99 14:05:46 -640.352441 0.004124 BFGS: 100 14:05:46 -640.352449 0.004150 BFGS: 101 14:05:46 -640.352458 0.003806 BFGS: 102 14:05:46 -640.352468 0.003378 BFGS: 103 14:05:46 -640.352478 0.003789 BFGS: 104 14:05:46 -640.352487 0.003798 BFGS: 105 14:05:47 -640.352496 0.003599 BFGS: 106 14:05:47 -640.352504 0.003897 BFGS: 107 14:05:47 -640.352512 0.004218 BFGS: 108 14:05:47 -640.352522 0.003748 BFGS: 109 14:05:47 -640.352531 0.003337 BFGS: 110 14:05:47 -640.352538 0.003290 BFGS: 111 14:05:47 -640.352544 0.003221 BFGS: 112 14:05:48 -640.352550 0.003221 BFGS: 113 14:05:48 -640.352555 0.003342 BFGS: 114 14:05:48 -640.352560 0.002943 BFGS: 115 14:05:48 -640.352565 0.002631 BFGS: 116 14:05:48 -640.352568 0.002097 BFGS: 117 14:05:48 -640.352571 0.001736 BFGS: 118 14:05:48 -640.352573 0.001863 BFGS: 119 14:05:48 -640.352574 0.001417 BFGS: 120 14:05:48 -640.352575 0.001422 BFGS: 121 14:05:48 -640.352575 0.001422 BFGS: 122 14:05:49 -640.352577 0.001415 BFGS: 123 14:05:49 -640.352578 0.001235 BFGS: 124 14:05:49 -640.352578 0.001184 BFGS: 125 14:05:49 -640.352579 0.001152 BFGS: 126 14:05:49 -640.352579 0.001213 BFGS: 127 14:05:49 -640.352580 0.001348 BFGS: 128 14:05:49 -640.352581 0.001688 BFGS: 129 14:05:49 -640.352583 0.002039 BFGS: 130 14:05:49 -640.352585 0.002448 BFGS: 131 14:05:49 -640.352587 0.002435 BFGS: 132 14:05:49 -640.352590 0.001889 BFGS: 133 14:05:50 -640.352592 0.001239 BFGS: 134 14:05:50 -640.352592 0.000893 BFGS: 135 14:05:50 -640.352593 0.000853 BFGS: 136 14:05:50 -640.352593 0.000566 BFGS: 137 14:05:50 -640.352593 0.000439 BFGS: 138 14:05:50 -640.352593 0.000436 BFGS: 139 14:05:50 -640.352593 0.000441 BFGS: 140 14:05:50 -640.352593 0.000448 BFGS: 141 14:05:50 -640.352594 0.000454 BFGS: 142 14:05:50 -640.352594 0.000453 BFGS: 143 14:05:50 -640.352594 0.000503 BFGS: 144 14:05:51 -640.352594 0.000549 BFGS: 145 14:05:51 -640.352594 0.000670 BFGS: 146 14:05:51 -640.352594 0.000765 BFGS: 147 14:05:51 -640.352594 0.000630 BFGS: 148 14:05:51 -640.352595 0.000541 BFGS: 149 14:05:51 -640.352595 0.000592 BFGS: 150 14:05:51 -640.352595 0.000490 BFGS: 151 14:05:51 -640.352595 0.000489 BFGS: 152 14:05:51 -640.352595 0.000644 BFGS: 153 14:05:52 -640.352595 0.000842 BFGS: 154 14:05:52 -640.352596 0.000893 BFGS: 155 14:05:52 -640.352596 0.000713 BFGS: 156 14:05:52 -640.352596 0.000564 BFGS: 157 14:05:52 -640.352596 0.000465 BFGS: 158 14:05:52 -640.352596 0.000422 BFGS: 159 14:05:52 -640.352596 0.000350 BFGS: 160 14:05:52 -640.352596 0.000374 BFGS: 161 14:05:53 -640.352597 0.000306 BFGS: 162 14:05:53 -640.352597 0.000186 BFGS: 163 14:05:53 -640.352597 0.000136 BFGS: 164 14:05:53 -640.352597 0.000100 BFGS: 165 14:05:53 -640.352597 0.000105 BFGS: 166 14:05:53 -640.352597 0.000143 BFGS: 167 14:05:53 -640.352597 0.000139 BFGS: 168 14:05:53 -640.352597 0.000110 BFGS: 169 14:05:54 -640.352597 0.000125 BFGS: 170 14:05:54 -640.352597 0.000133 BFGS: 171 14:05:54 -640.352597 0.000152 BFGS: 172 14:05:54 -640.352597 0.000131 BFGS: 173 14:05:54 -640.352597 0.000065 BFGS: 174 14:05:54 -640.352597 0.000044 BFGS: 175 14:05:54 -640.352597 0.000027 BFGS: 176 14:05:54 -640.352597 0.000016 BFGS: 177 14:05:54 -640.352597 0.000008 BFGS: 178 14:05:55 -640.352597 0.000004 BFGS: 179 14:05:55 -640.352597 0.000001 BFGS: 180 14:05:55 -640.352597 0.000001 BFGS: 181 14:05:55 -640.352597 0.000000 BFGS: 182 14:05:55 -640.352597 0.000000 BFGS: 183 14:05:55 -640.352597 0.000000 BFGS: 184 14:05:55 -640.352597 0.000000 BFGS: 185 14:05:55 -640.352597 0.000000 BFGS: 186 14:05:55 -640.352597 0.000000 Minimization converged after 186 steps. Maximum force component: 5.617863205037012e-09 eV/Angstrom Maximum stress component: 2.5571952484160985e-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', '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 = [[0.00000000e+00 7.68230400e-01 0.00000000e+00] [0.00000000e+00 2.31769600e-01 0.00000000e+00] [3.48054135e-01 0.00000000e+00 2.19381681e-01] [6.51945865e-01 4.07335899e-34 7.80618319e-01] [6.00087843e-01 0.00000000e+00 3.99033074e-01] [3.99912157e-01 2.82872152e-34 6.00966926e-01] [9.89581240e-01 2.58828019e-34 1.15213432e-01] [1.04187604e-02 0.00000000e+00 8.84786568e-01] [6.80246761e-01 1.37192994e-34 1.02671509e-01] [3.19753239e-01 0.00000000e+00 8.97328491e-01] [3.68135456e-01 5.00000000e-01 4.19394510e-01] [6.31864544e-01 5.00000000e-01 5.80605490e-01] [7.83315285e-01 5.00000000e-01 2.54162524e-01] [2.16684715e-01 5.00000000e-01 7.45837476e-01] [7.58967120e-01 5.00000000e-01 9.28199317e-01] [2.41032880e-01 5.00000000e-01 7.18006828e-02] [5.33456974e-01 2.90130376e-01 3.85633758e-01] [4.66543026e-01 2.90130376e-01 6.14366242e-01] [4.66543026e-01 7.09869624e-01 6.14366242e-01] [5.33456974e-01 7.09869624e-01 3.85633758e-01] [7.47111818e-01 7.88535801e-01 3.13438762e-01] [2.52888182e-01 7.88535801e-01 6.86561238e-01] [2.52888182e-01 2.11464199e-01 6.86561238e-01] [7.47111818e-01 2.11464199e-01 3.13438762e-01] [1.45351007e-01 7.80718766e-01 9.99422600e-02] [8.54648993e-01 7.80718766e-01 9.00057740e-01] [8.54648993e-01 2.19281234e-01 9.00057740e-01] [1.45351007e-01 2.19281234e-01 9.99422600e-02] [3.53357466e-01 7.60171601e-01 3.28625516e-01] [6.46642534e-01 7.60171601e-01 6.71374484e-01] [6.46642534e-01 2.39828399e-01 6.71374484e-01] [3.53357466e-01 2.39828399e-01 3.28625516e-01] [3.13275839e-01 7.10877664e-01 1.69638354e-01] [6.86724161e-01 7.10877664e-01 8.30361646e-01] [6.86724161e-01 2.89122336e-01 8.30361646e-01] [3.13275839e-01 2.89122336e-01 1.69638354e-01] [5.16838502e-01 1.99189073e-01 1.75804555e-01] [4.83161498e-01 1.99189073e-01 8.24195445e-01] [4.83161498e-01 8.00810927e-01 8.24195445e-01] [5.16838502e-01 8.00810927e-01 1.75804555e-01] [7.29969467e-01 2.83248697e-01 1.49314644e-01] [2.70030533e-01 2.83248697e-01 8.50685356e-01] [2.70030533e-01 7.16751303e-01 8.50685356e-01] [7.29969467e-01 7.16751303e-01 1.49314644e-01] [9.29979362e-01 2.81481317e-01 1.78684885e-01] [7.00206385e-02 2.81481317e-01 8.21315115e-01] [7.00206385e-02 7.18518683e-01 8.21315115e-01] [9.29979362e-01 7.18518683e-01 1.78684885e-01] [6.49515183e-01 2.47908484e-01 8.05115581e-03] [3.50484817e-01 2.47908484e-01 9.91948844e-01] [3.50484817e-01 7.52091516e-01 9.91948844e-01] [6.49515183e-01 7.52091516e-01 8.05115581e-03] [3.41137494e-01 2.28026195e-01 5.05796667e-01] [6.58862506e-01 2.28026195e-01 4.94203333e-01] [6.58862506e-01 7.71973805e-01 4.94203333e-01] [3.41137494e-01 7.71973805e-01 5.05796667e-01] [6.43838340e-01 1.82568827e-01 1.08572952e-01] [3.56161660e-01 1.82568827e-01 8.91427048e-01] [3.56161660e-01 8.17431173e-01 8.91427048e-01] [6.43838340e-01 8.17431173e-01 1.08572952e-01] [3.82111546e-01 8.17386268e-01 2.23424869e-01] [6.17888454e-01 8.17386268e-01 7.76575131e-01] [6.17888454e-01 1.82613732e-01 7.76575131e-01] [3.82111546e-01 1.82613732e-01 2.23424869e-01] [3.97790689e-01 3.15201711e-01 4.09544926e-01] [6.02209311e-01 3.15201711e-01 5.90455074e-01] [6.02209311e-01 6.84798289e-01 5.90455074e-01] [3.97790689e-01 6.84798289e-01 4.09544926e-01] [6.36614567e-01 8.18150416e-01 3.97621293e-01] [3.63385433e-01 8.18150416e-01 6.02378707e-01] [3.63385433e-01 1.81849584e-01 6.02378707e-01] [6.36614567e-01 1.81849584e-01 3.97621293e-01] [7.97862733e-01 3.18492878e-01 2.24229743e-01] [2.02137267e-01 3.18492878e-01 7.75770257e-01] [2.02137267e-01 6.81507122e-01 7.75770257e-01] [7.97862733e-01 6.81507122e-01 2.24229743e-01] [1.69533422e-02 8.15590607e-01 9.85979144e-02] [9.83046658e-01 8.15590607e-01 9.01402086e-01] [9.83046658e-01 1.84409393e-01 9.01402086e-01] [1.69533422e-02 1.84409393e-01 9.85979144e-02] [7.37301696e-01 6.84927671e-01 9.16367425e-01] [2.62698304e-01 6.84927671e-01 8.36325753e-02] [2.62698304e-01 3.15072329e-01 8.36325753e-02] [7.37301696e-01 3.15072329e-01 9.16367425e-01]] cellpar = Cell([[12.256120018490279, -1.778282009186539e-18, 0.051318992570257974], [-1.2129026681242279e-18, 8.510602452851915, -4.241904931983025e-19], [4.135435663737413, -1.3189230134844741e-18, 14.590270372077368]]) forces = [[-3.31783253e-28 2.32803130e-09 -1.16035116e-28] [ 3.31783253e-28 -2.32803130e-09 1.16035116e-28] [ 1.84866302e-09 -3.14118582e-28 9.37983041e-10] [-1.84866302e-09 3.14118582e-28 -9.37983041e-10] [-5.61786321e-09 8.35764456e-28 -4.42116567e-10] [ 5.61786321e-09 -8.35764456e-28 4.42116567e-10] [ 3.69999509e-09 -3.88170970e-28 -2.99830837e-09] [-3.69999509e-09 3.88170970e-28 2.99830837e-09] [-2.80756497e-09 3.51376680e-28 1.12307666e-09] [ 2.80756497e-09 -3.51376680e-28 -1.12307666e-09] [-3.14948858e-09 2.29924408e-28 4.58930375e-09] [ 3.14948858e-09 -2.29924408e-28 -4.58930375e-09] [ 1.18694063e-09 -1.37747003e-28 -6.93783892e-10] [-1.18694063e-09 1.37747003e-28 6.93783892e-10] [-1.97716072e-09 2.79788575e-28 1.35330205e-10] [ 1.97716072e-09 -2.79788575e-28 -1.35330205e-10] [ 2.40649291e-09 -1.98380629e-09 1.82363496e-10] [-2.40649291e-09 -1.98380629e-09 -1.82363496e-10] [-2.40649291e-09 1.98380629e-09 -1.82363496e-10] [ 2.40649291e-09 1.98380629e-09 1.82363496e-10] [-3.56299078e-11 -1.80736421e-09 -1.41076925e-09] [ 3.56299078e-11 -1.80736421e-09 1.41076925e-09] [ 3.56299078e-11 1.80736421e-09 1.41076925e-09] [-3.56299078e-11 1.80736421e-09 -1.41076925e-09] [-2.21289094e-09 1.51706149e-09 5.33463498e-10] [ 2.21289094e-09 1.51706149e-09 -5.33463498e-10] [ 2.21289094e-09 -1.51706149e-09 -5.33463498e-10] [-2.21289094e-09 -1.51706149e-09 5.33463498e-10] [-3.06970853e-09 1.88079480e-09 1.35852321e-09] [ 3.06970853e-09 1.88079480e-09 -1.35852321e-09] [ 3.06970853e-09 -1.88079480e-09 -1.35852321e-09] [-3.06970853e-09 -1.88079480e-09 1.35852321e-09] [-3.88397972e-11 -2.23061956e-09 1.32991219e-09] [ 3.88397972e-11 -2.23061956e-09 -1.32991219e-09] [ 3.88397972e-11 2.23061956e-09 -1.32991219e-09] [-3.88397972e-11 2.23061956e-09 1.32991219e-09] [ 8.29504582e-10 -2.32003972e-09 -1.82939907e-09] [-8.29504582e-10 -2.32003972e-09 1.82939907e-09] [-8.29504582e-10 2.32003972e-09 1.82939907e-09] [ 8.29504582e-10 2.32003972e-09 -1.82939907e-09] [-3.60310156e-10 -4.39826724e-10 5.24421406e-10] [ 3.60310156e-10 -4.39826724e-10 -5.24421406e-10] [ 3.60310156e-10 4.39826724e-10 -5.24421406e-10] [-3.60310156e-10 4.39826724e-10 5.24421406e-10] [ 4.10326285e-10 1.00905306e-09 1.52205199e-09] [-4.10326285e-10 1.00905306e-09 -1.52205199e-09] [-4.10326285e-10 -1.00905306e-09 -1.52205199e-09] [ 4.10326285e-10 -1.00905306e-09 1.52205199e-09] [-8.53313609e-10 7.36870082e-10 1.50478181e-09] [ 8.53313609e-10 7.36870082e-10 -1.50478181e-09] [ 8.53313609e-10 -7.36870082e-10 -1.50478181e-09] [-8.53313609e-10 -7.36870082e-10 1.50478181e-09] [ 1.59263023e-10 2.91540782e-09 -8.10499396e-10] [-1.59263023e-10 2.91540782e-09 8.10499396e-10] [-1.59263023e-10 -2.91540782e-09 8.10499396e-10] [ 1.59263023e-10 -2.91540782e-09 -8.10499396e-10] [ 9.28667818e-10 -1.11983574e-09 7.13202505e-10] [-9.28667818e-10 -1.11983574e-09 -7.13202505e-10] [-9.28667818e-10 1.11983574e-09 -7.13202505e-10] [ 9.28667818e-10 1.11983574e-09 7.13202505e-10] [ 2.11454809e-09 -1.17163723e-10 -1.32516282e-09] [-2.11454809e-09 -1.17163723e-10 1.32516282e-09] [-2.11454809e-09 1.17163723e-10 1.32516282e-09] [ 2.11454809e-09 1.17163723e-10 -1.32516282e-09] [ 2.72184748e-09 6.48989931e-10 -2.01495712e-09] [-2.72184748e-09 6.48989931e-10 2.01495712e-09] [-2.72184748e-09 -6.48989931e-10 2.01495712e-09] [ 2.72184748e-09 -6.48989931e-10 -2.01495712e-09] [ 2.56367801e-09 1.96138254e-09 7.73288093e-10] [-2.56367801e-09 1.96138254e-09 -7.73288093e-10] [-2.56367801e-09 -1.96138254e-09 -7.73288093e-10] [ 2.56367801e-09 -1.96138254e-09 7.73288093e-10] [-3.84707849e-10 3.19564009e-09 -1.64272999e-09] [ 3.84707849e-10 3.19564009e-09 1.64272999e-09] [ 3.84707849e-10 -3.19564009e-09 1.64272999e-09] [-3.84707849e-10 -3.19564009e-09 -1.64272999e-09] [-3.21851166e-09 1.05430514e-09 1.06521739e-09] [ 3.21851166e-09 1.05430514e-09 -1.06521739e-09] [ 3.21851166e-09 -1.05430514e-09 -1.06521739e-09] [-3.21851166e-09 -1.05430514e-09 1.06521739e-09] [ 1.09893416e-09 1.84040949e-09 2.75140000e-10] [-1.09893416e-09 1.84040949e-09 -2.75140000e-10] [-1.09893416e-09 -1.84040949e-09 -2.75140000e-10] [ 1.09893416e-09 -1.84040949e-09 2.75140000e-10]] stress = [ 5.22187711e-12 2.55719525e-11 -1.97719979e-11 5.67829264e-27 3.29010954e-12 -8.33188454e-31] energy per atom = -7.623245198216647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0