element(s): ['Ca', 'H', 'O', 'Si'] AFLOW prototype label: A6B6C13D2_hP54_143_4d_4d_ab8d_2a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1079', '0.74669318', '0.24743282', '0.46769015', '0.027426556', '0.49370343', '0.27383318', '0.71355184', '0.32973734', '0.37862642', '0.49910242', '0.70857813', '0.70839953', '0.74848209', '0.71211552', '0.71602626', '0.24193526', '0.33321892', '0.37515853', '0.99250037', '0.84136616', '0.51437753', '0.24694019', '0.84610762', '0.33783476', '0.4928502', '0.82925431', '0.33057348', '0.99661955', '0.83315892', '0.49578682', '0.74271748', '0.26253695', '0.48577163', '0.22273078', '0.26484408', '0.48652805', '0.76498404', '0.81980297', '0.88891664', '0.97573891', '0.81915581', '0.88948138', '0.51877947', '0.88173756', '0.62430713', '0.2515668', '0.87102586', '0.60522285', '0.73951792', '0.59903251', '0.53800646', '0.0015689828', '0.59164684', '0.54766064', '0.48968901'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.71195975 0.71555575 0.49910242] [0.04173286 0.66648807 0.74848209] [0.04935959 0.67057741 0.24193526] [0.70849186 0.70860628 0.99250037] [0.84771086 0.33967804 0.24694019] [0.67116809 0.15839381 0.4928502 ] [0.66390681 0.16798584 0.99661955] [0.82912015 0.32929457 0.74271748] [0.33333333 0.66666667 0.24743282] [0. 0. 0.49370343] [0.81910496 0.88990135 0.22273078] [0.81986138 0.88835064 0.76498404] [0.22224997 0.73578034 0.97573891] [0.22281471 0.73699224 0.51877947] [0.95764046 0.40923624 0.2515668 ] [0.93855618 0.40086366 0.73951792] [0.87133979 0.60564062 0.00156898] [0.88099397 0.62268047 0.48968901] [0.33333333 0.66666667 0.46769015] [0.33333333 0.66666667 0.02742656] [0. 0. 0.27383318] [0. 0. 0.71355184]] spacegroup = 143 cell = [[10.1079, 0, 0], [-5.05395, 8.7536981789127, 0], [0, 0, 7.5475]] ========================================= Step Time Energy fmax BFGS: 0 15:50:45 -308.337484 1.599017 BFGS: 1 15:50:46 -308.788606 0.695038 BFGS: 2 15:50:46 -308.929369 0.479515 BFGS: 3 15:50:46 -309.040879 0.584441 BFGS: 4 15:50:46 -309.200329 0.690459 BFGS: 5 15:50:47 -309.329101 0.624344 BFGS: 6 15:50:47 -309.444749 0.386082 BFGS: 7 15:50:47 -309.499300 0.209209 BFGS: 8 15:50:48 -309.520799 0.186857 BFGS: 9 15:50:48 -309.540832 0.189866 BFGS: 10 15:50:49 -309.569313 0.182984 BFGS: 11 15:50:49 -309.650823 0.235700 BFGS: 12 15:50:50 -309.671814 0.276333 BFGS: 13 15:50:50 -309.688524 0.259999 BFGS: 14 15:50:50 -309.763019 0.253481 BFGS: 15 15:50:51 -309.787983 0.215067 BFGS: 16 15:50:51 -309.808456 0.095395 BFGS: 17 15:50:52 -309.811691 0.079300 BFGS: 18 15:50:52 -309.817160 0.087238 BFGS: 19 15:50:52 -309.829904 0.140882 BFGS: 20 15:50:53 -309.845881 0.227026 BFGS: 21 15:50:53 -309.853892 0.183961 BFGS: 22 15:50:53 -309.860774 0.074987 BFGS: 23 15:50:53 -309.863517 0.076957 BFGS: 24 15:50:54 -309.875132 0.114886 BFGS: 25 15:50:54 -309.885037 0.142105 BFGS: 26 15:50:54 -309.891554 0.102984 BFGS: 27 15:50:54 -309.894323 0.071578 BFGS: 28 15:50:54 -309.896887 0.073850 BFGS: 29 15:50:54 -309.900092 0.084555 BFGS: 30 15:50:54 -309.903086 0.085037 BFGS: 31 15:50:55 -309.904799 0.053351 BFGS: 32 15:50:55 -309.905737 0.042720 BFGS: 33 15:50:55 -309.906754 0.063492 BFGS: 34 15:50:55 -309.908254 0.067722 BFGS: 35 15:50:55 -309.909882 0.064895 BFGS: 36 15:50:55 -309.911063 0.043683 BFGS: 37 15:50:55 -309.911781 0.034488 BFGS: 38 15:50:56 -309.912470 0.054476 BFGS: 39 15:50:56 -309.913428 0.060486 BFGS: 40 15:50:56 -309.914507 0.054374 BFGS: 41 15:50:57 -309.915335 0.037591 BFGS: 42 15:50:57 -309.915856 0.028972 BFGS: 43 15:50:57 -309.916345 0.041887 BFGS: 44 15:50:57 -309.917093 0.054202 BFGS: 45 15:50:58 -309.918185 0.056807 BFGS: 46 15:50:58 -309.919367 0.044229 BFGS: 47 15:50:58 -309.920237 0.035382 BFGS: 48 15:50:58 -309.920851 0.036373 BFGS: 49 15:50:59 -309.921539 0.036878 BFGS: 50 15:50:59 -309.922483 0.048495 BFGS: 51 15:50:59 -309.923446 0.042228 BFGS: 52 15:50:59 -309.924062 0.023641 BFGS: 53 15:50:59 -309.924379 0.021573 BFGS: 54 15:50:59 -309.924708 0.023721 BFGS: 55 15:50:59 -309.925350 0.044018 BFGS: 56 15:50:59 -309.926495 0.063482 BFGS: 57 15:51:00 -309.928044 0.061619 BFGS: 58 15:51:00 -309.929360 0.042690 BFGS: 59 15:51:00 -309.930165 0.038615 BFGS: 60 15:51:00 -309.930892 0.032626 BFGS: 61 15:51:00 -309.931993 0.053850 BFGS: 62 15:51:00 -309.933464 0.055857 BFGS: 63 15:51:00 -309.934629 0.030133 BFGS: 64 15:51:00 -309.935145 0.022917 BFGS: 65 15:51:01 -309.935352 0.018491 BFGS: 66 15:51:01 -309.935602 0.024007 BFGS: 67 15:51:01 -309.935894 0.024359 BFGS: 68 15:51:01 -309.936178 0.018920 BFGS: 69 15:51:01 -309.936322 0.018219 BFGS: 70 15:51:01 -309.936462 0.017609 BFGS: 71 15:51:01 -309.936618 0.019812 BFGS: 72 15:51:01 -309.936850 0.022370 BFGS: 73 15:51:01 -309.936999 0.015749 BFGS: 74 15:51:01 -309.937080 0.013794 BFGS: 75 15:51:01 -309.937093 0.013575 BFGS: 76 15:51:01 -309.937132 0.013320 BFGS: 77 15:51:02 -309.937177 0.012692 BFGS: 78 15:51:02 -309.937246 0.011902 BFGS: 79 15:51:02 -309.937301 0.011477 BFGS: 80 15:51:02 -309.937365 0.010810 BFGS: 81 15:51:02 -309.937446 0.010336 BFGS: 82 15:51:02 -309.937552 0.011312 BFGS: 83 15:51:03 -309.937623 0.011599 BFGS: 84 15:51:03 -309.937634 0.009960 BFGS: 85 15:51:04 -309.937628 0.008785 BFGS: 86 15:51:04 -309.937639 0.008716 BFGS: 87 15:51:05 -309.937677 0.008547 BFGS: 88 15:51:05 -309.937760 0.009021 BFGS: 89 15:51:06 -309.937876 0.012726 BFGS: 90 15:51:06 -309.937991 0.014687 BFGS: 91 15:51:07 -309.938092 0.013504 BFGS: 92 15:51:07 -309.938196 0.010251 BFGS: 93 15:51:07 -309.938303 0.007429 BFGS: 94 15:51:08 -309.938373 0.007770 BFGS: 95 15:51:09 -309.938390 0.008444 BFGS: 96 15:51:09 -309.938391 0.008025 BFGS: 97 15:51:09 -309.938399 0.007165 BFGS: 98 15:51:10 -309.938429 0.007242 BFGS: 99 15:51:10 -309.938489 0.010592 BFGS: 100 15:51:10 -309.938572 0.014902 BFGS: 101 15:51:11 -309.938666 0.015534 BFGS: 102 15:51:11 -309.938790 0.018255 BFGS: 103 15:51:11 -309.938974 0.020216 BFGS: 104 15:51:11 -309.939209 0.019728 BFGS: 105 15:51:12 -309.939414 0.025070 BFGS: 106 15:51:12 -309.939584 0.031582 BFGS: 107 15:51:13 -309.939778 0.029291 BFGS: 108 15:51:13 -309.940076 0.020862 BFGS: 109 15:51:14 -309.940330 0.017395 BFGS: 110 15:51:14 -309.940577 0.017131 BFGS: 111 15:51:15 -309.940703 0.015577 BFGS: 112 15:51:15 -309.940774 0.014584 BFGS: 113 15:51:15 -309.940860 0.013049 BFGS: 114 15:51:16 -309.940980 0.010673 BFGS: 115 15:51:16 -309.941090 0.013125 BFGS: 116 15:51:17 -309.941164 0.016547 BFGS: 117 15:51:17 -309.941263 0.016512 BFGS: 118 15:51:18 -309.941433 0.018417 BFGS: 119 15:51:18 -309.941695 0.017093 BFGS: 120 15:51:19 -309.941945 0.071101 BFGS: 121 15:51:19 -309.942003 0.028348 BFGS: 122 15:51:20 -309.942188 0.024795 BFGS: 123 15:51:20 -309.942199 0.027234 BFGS: 124 15:51:21 -309.942280 0.008215 BFGS: 125 15:51:21 -309.942349 0.018560 BFGS: 126 15:51:22 -309.942441 0.036186 BFGS: 127 15:51:22 -309.942549 0.035916 BFGS: 128 15:51:23 -309.942693 0.025688 BFGS: 129 15:51:23 -309.942873 0.011524 BFGS: 130 15:51:23 -309.943110 0.021899 BFGS: 131 15:51:24 -309.943434 0.046404 BFGS: 132 15:51:24 -309.943935 0.058624 BFGS: 133 15:51:25 -309.944590 0.049996 BFGS: 134 15:51:25 -309.945095 0.033948 BFGS: 135 15:51:25 -309.945947 0.070032 BFGS: 136 15:51:26 -309.946300 0.154053 BFGS: 137 15:51:27 -309.947581 0.117182 BFGS: 138 15:51:27 -309.950040 0.072166 BFGS: 139 15:51:27 -309.952191 0.039020 BFGS: 140 15:51:28 -309.954126 0.038990 BFGS: 141 15:51:28 -309.955872 0.044736 BFGS: 142 15:51:29 -309.957334 0.054939 BFGS: 143 15:51:29 -309.958837 0.052196 BFGS: 144 15:51:30 -309.960526 0.047296 BFGS: 145 15:51:30 -309.963505 0.054626 BFGS: 146 15:51:31 -309.965032 0.130013 BFGS: 147 15:51:31 -309.966245 0.039249 BFGS: 148 15:51:32 -309.966673 0.026660 BFGS: 149 15:51:32 -309.967051 0.026764 BFGS: 150 15:51:33 -309.967492 0.046279 BFGS: 151 15:51:33 -309.968149 0.064695 BFGS: 152 15:51:34 -309.968637 0.050218 BFGS: 153 15:51:35 -309.968853 0.020774 BFGS: 154 15:51:35 -309.968960 0.013556 BFGS: 155 15:51:36 -309.969065 0.010720 BFGS: 156 15:51:36 -309.969195 0.016190 BFGS: 157 15:51:36 -309.969330 0.012520 BFGS: 158 15:51:37 -309.969394 0.008937 BFGS: 159 15:51:37 -309.969448 0.007667 BFGS: 160 15:51:37 -309.969473 0.006607 BFGS: 161 15:51:37 -309.969524 0.005603 BFGS: 162 15:51:38 -309.969572 0.005717 BFGS: 163 15:51:38 -309.969631 0.007218 BFGS: 164 15:51:38 -309.969652 0.007536 BFGS: 165 15:51:38 -309.969664 0.006784 BFGS: 166 15:51:38 -309.969664 0.005428 BFGS: 167 15:51:38 -309.969673 0.004342 BFGS: 168 15:51:38 -309.969685 0.004607 BFGS: 169 15:51:38 -309.969705 0.003506 BFGS: 170 15:51:39 -309.969718 0.003080 BFGS: 171 15:51:39 -309.969728 0.002665 BFGS: 172 15:51:40 -309.969734 0.002269 BFGS: 173 15:51:40 -309.969739 0.002101 BFGS: 174 15:51:41 -309.969737 0.001821 BFGS: 175 15:51:41 -309.969734 0.001779 BFGS: 176 15:51:42 -309.969731 0.002031 BFGS: 177 15:51:42 -309.969731 0.002685 BFGS: 178 15:51:43 -309.969737 0.003238 BFGS: 179 15:51:43 -309.969756 0.003238 BFGS: 180 15:51:43 -309.969786 0.004410 BFGS: 181 15:51:44 -309.969815 0.004592 BFGS: 182 15:51:44 -309.969830 0.003910 BFGS: 183 15:51:44 -309.969841 0.002809 BFGS: 184 15:51:45 -309.969849 0.002235 BFGS: 185 15:51:45 -309.969851 0.002261 BFGS: 186 15:51:46 -309.969846 0.002106 BFGS: 187 15:51:46 -309.969842 0.001871 BFGS: 188 15:51:46 -309.969838 0.002011 BFGS: 189 15:51:47 -309.969835 0.002081 BFGS: 190 15:51:47 -309.969833 0.001704 BFGS: 191 15:51:47 -309.969836 0.000893 BFGS: 192 15:51:48 -309.969839 0.000641 BFGS: 193 15:51:49 -309.969841 0.000555 BFGS: 194 15:51:49 -309.969842 0.000496 BFGS: 195 15:51:50 -309.969845 0.000613 BFGS: 196 15:51:50 -309.969848 0.000615 BFGS: 197 15:51:51 -309.969850 0.000577 BFGS: 198 15:51:51 -309.969849 0.000456 BFGS: 199 15:51:52 -309.969848 0.000338 BFGS: 200 15:51:52 -309.969847 0.000364 BFGS: 201 15:51:52 -309.969846 0.000393 BFGS: 202 15:51:53 -309.969847 0.000331 BFGS: 203 15:51:53 -309.969849 0.000270 BFGS: 204 15:51:54 -309.969850 0.000237 BFGS: 205 15:51:54 -309.969851 0.000228 BFGS: 206 15:51:55 -309.969852 0.000224 BFGS: 207 15:51:56 -309.969852 0.000291 BFGS: 208 15:51:56 -309.969852 0.000376 BFGS: 209 15:51:57 -309.969850 0.000329 BFGS: 210 15:51:57 -309.969849 0.000226 BFGS: 211 15:51:58 -309.969849 0.000169 BFGS: 212 15:51:58 -309.969848 0.000182 BFGS: 213 15:51:59 -309.969849 0.000160 BFGS: 214 15:51:59 -309.969850 0.000170 BFGS: 215 15:52:00 -309.969851 0.000146 BFGS: 216 15:52:00 -309.969851 0.000129 BFGS: 217 15:52:00 -309.969852 0.000126 BFGS: 218 15:52:01 -309.969852 0.000158 BFGS: 219 15:52:01 -309.969852 0.000181 BFGS: 220 15:52:02 -309.969850 0.000191 BFGS: 221 15:52:02 -309.969849 0.000115 BFGS: 222 15:52:02 -309.969848 0.000064 BFGS: 223 15:52:03 -309.969848 0.000053 BFGS: 224 15:52:03 -309.969848 0.000049 BFGS: 225 15:52:04 -309.969848 0.000038 BFGS: 226 15:52:04 -309.969848 0.000034 BFGS: 227 15:52:05 -309.969848 0.000033 BFGS: 228 15:52:05 -309.969848 0.000018 BFGS: 229 15:52:06 -309.969848 0.000005 BFGS: 230 15:52:06 -309.969848 0.000003 BFGS: 231 15:52:06 -309.969848 0.000003 BFGS: 232 15:52:07 -309.969848 0.000003 BFGS: 233 15:52:07 -309.969848 0.000003 BFGS: 234 15:52:08 -309.969848 0.000003 BFGS: 235 15:52:08 -309.969848 0.000003 BFGS: 236 15:52:09 -309.969848 0.000002 BFGS: 237 15:52:09 -309.969848 0.000001 BFGS: 238 15:52:09 -309.969848 0.000001 BFGS: 239 15:52:10 -309.969848 0.000001 BFGS: 240 15:52:10 -309.969848 0.000001 BFGS: 241 15:52:11 -309.969848 0.000001 BFGS: 242 15:52:11 -309.969848 0.000001 BFGS: 243 15:52:12 -309.969848 0.000001 BFGS: 244 15:52:12 -309.969848 0.000001 BFGS: 245 15:52:13 -309.969848 0.000000 BFGS: 246 15:52:13 -309.969848 0.000000 Minimization converged after 246 steps. Maximum force component: 9.46849263693324e-09 eV/Angstrom Maximum stress component: 2.4347017224443415e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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'] basis = [[7.23632634e-01 7.19920792e-01 5.03186608e-01] [2.80079208e-01 3.71185249e-03 5.03186608e-01] [9.96288148e-01 2.76367366e-01 5.03186608e-01] [4.72999478e-02 6.60614219e-01 7.54725084e-01] [3.39385781e-01 3.86685738e-01 7.54725084e-01] [6.13314262e-01 9.52700052e-01 7.54725084e-01] [5.35462612e-02 6.63929804e-01 2.48728703e-01] [3.36070196e-01 3.89616467e-01 2.48728703e-01] [6.10383533e-01 9.46453739e-01 2.48728703e-01] [7.17488948e-01 7.11885074e-01 9.99516656e-01] [2.88114926e-01 5.60388412e-03 9.99516656e-01] [9.94396116e-01 2.82511052e-01 9.99516656e-01] [8.36695309e-01 3.56851734e-01 2.34282568e-01] [6.43148266e-01 4.79843585e-01 2.34282568e-01] [5.20156415e-01 1.63304691e-01 2.34282568e-01] [6.88811852e-01 1.86318156e-01 4.81165122e-01] [8.13681844e-01 5.02493705e-01 4.81165122e-01] [4.97506295e-01 3.11188148e-01 4.81165122e-01] [6.86108623e-01 1.94883799e-01 9.84673087e-01] [8.05116201e-01 4.91224834e-01 9.84673087e-01] [5.08775166e-01 3.13891377e-01 9.84673087e-01] [8.25796136e-01 3.52715764e-01 7.29363782e-01] [6.47284236e-01 4.73080382e-01 7.29363782e-01] [5.26919618e-01 1.74203864e-01 7.29363782e-01] [3.33333330e-01 6.66666670e-01 2.58302441e-01] [9.99999997e-01 3.33333318e-09 5.08760310e-01] [8.16794902e-01 8.96113723e-01 2.39549496e-01] [1.03886277e-01 9.20681189e-01 2.39549496e-01] [7.93188111e-02 1.83205098e-01 2.39549496e-01] [8.19086841e-01 8.90537941e-01 7.80879154e-01] [1.09462059e-01 9.28548910e-01 7.80879154e-01] [7.14510897e-02 1.80913159e-01 7.80879154e-01] [2.23085535e-01 7.37450335e-01 9.86734690e-01] [2.62549665e-01 4.85635210e-01 9.86734690e-01] [5.14364790e-01 7.76914465e-01 9.86734690e-01] [2.27448868e-01 7.43487119e-01 5.28860213e-01] [2.56512881e-01 4.83961759e-01 5.28860213e-01] [5.16038241e-01 7.72551132e-01 5.28860213e-01] [9.46258326e-01 4.02345818e-01 2.33643264e-01] [5.97654182e-01 5.43912519e-01 2.33643264e-01] [4.56087481e-01 5.37416736e-02 2.33643264e-01] [9.35456963e-01 4.00011839e-01 7.29296472e-01] [5.99988161e-01 5.35445134e-01 7.29296472e-01] [4.64554866e-01 6.45430369e-02 7.29296472e-01] [8.67362346e-01 6.00903862e-01 9.84686891e-01] [3.99096138e-01 2.66458494e-01 9.84686891e-01] [7.33541506e-01 1.32637654e-01 9.84686891e-01] [8.77207552e-01 6.12089269e-01 4.80638715e-01] [3.87910731e-01 2.65118292e-01 4.80638715e-01] [7.34881708e-01 1.22792448e-01 4.80638715e-01] [3.33333330e-01 6.66666670e-01 4.72618748e-01] [3.33333330e-01 6.66666670e-01 4.39627541e-02] [9.99999997e-01 3.33333318e-09 2.94404053e-01] [9.99999997e-01 3.33333318e-09 7.22968571e-01]] cellpar = Cell([[9.885482089122062, 9.758655948082338e-13, 5.39867122990412e-39], [-4.942741044561875, 8.561078617835308, -1.5907477607081566e-37], [4.1069114105254056e-39, 2.7975939373184596e-36, 7.570236124062281]]) forces = [[ 1.22304792e-09 -2.55597638e-10 1.61423909e-09] [-3.90169912e-10 1.18698939e-09 1.61423909e-09] [-8.32878006e-10 -9.31391748e-10 1.61423909e-09] [ 3.93460287e-10 3.25076200e-09 -7.97512797e-10] [-3.01197262e-09 -1.28463440e-09 -7.97512797e-10] [ 2.61851233e-09 -1.96612760e-09 -7.97512797e-10] [-1.82857609e-09 -4.82592043e-11 1.80892664e-09] [ 9.56081743e-10 -1.55946375e-09 1.80892664e-09] [ 8.72494349e-10 1.60772295e-09 1.80892664e-09] [ 1.63703603e-10 9.58701283e-10 -4.35051508e-09] [-9.12111468e-10 -3.37579163e-10 -4.35051508e-09] [ 7.48407864e-10 -6.21122121e-10 -4.35051508e-09] [-7.52267920e-11 -1.03531873e-09 1.72869310e-09] [ 9.34225718e-10 4.52511053e-10 1.72869310e-09] [-8.58998926e-10 5.82807678e-10 1.72869310e-09] [-2.39811541e-10 1.38995702e-09 4.72683936e-09] [-1.08383232e-09 -9.02661398e-10 4.72683936e-09] [ 1.32364386e-09 -4.87295625e-10 4.72683936e-09] [-1.84533342e-09 -1.12551370e-09 -3.53188840e-10] [ 1.89739017e-09 -1.03534877e-09 -3.53188840e-10] [-5.20567466e-11 2.16086247e-09 -3.53188840e-10] [-1.16106424e-09 -1.57466442e-09 -4.44818308e-09] [ 1.94423151e-09 -2.18178921e-10 -4.44818308e-09] [-7.83167268e-10 1.79284334e-09 -4.44818308e-09] [ 1.45723503e-48 9.92656395e-46 2.68610938e-09] [-5.13673019e-48 -3.49909794e-45 -9.46849264e-09] [ 4.41265475e-10 -2.96839517e-09 -4.16852368e-09] [ 2.35007289e-09 1.86634470e-09 -4.16852368e-09] [-2.79133837e-09 1.10205048e-09 -4.16852368e-09] [-2.81390602e-09 -2.14300585e-09 1.66279205e-09] [ 3.26285052e-09 -1.36541118e-09 1.66279205e-09] [-4.48944494e-10 3.50841703e-09 1.66279205e-09] [-1.03662972e-09 -3.31706448e-10 -4.97686402e-10] [ 8.05581071e-10 -7.31894448e-10 -4.97686402e-10] [ 2.31048649e-10 1.06360090e-09 -4.97686402e-10] [-4.40873874e-11 1.37492838e-09 -1.20007164e-09] [-1.16867921e-09 -7.25644988e-10 -1.20007164e-09] [ 1.21276660e-09 -6.49283393e-10 -1.20007164e-09] [ 8.88925166e-10 4.79694494e-10 -2.04492604e-09] [-8.59890201e-10 5.29984529e-10 -2.04492604e-09] [-2.90349649e-11 -1.00967902e-09 -2.04492604e-09] [ 9.26505467e-10 -1.86441387e-09 1.47914059e-09] [ 1.15137704e-09 1.73458421e-09 1.47914059e-09] [-2.07788251e-09 1.29829664e-10 1.47914059e-09] [-7.93460178e-10 1.10734389e-09 4.25777023e-09] [-5.62257854e-10 -1.24082862e-09 4.25777023e-09] [ 1.35571803e-09 1.33484724e-10 4.25777023e-09] [-2.17811962e-09 5.53525592e-11 2.24707510e-09] [ 1.04112309e-09 -1.91398320e-09 2.24707510e-09] [ 1.13699653e-09 1.85863064e-09 2.24707510e-09] [ 9.70745551e-49 6.61263805e-46 1.78936731e-09] [-1.04013475e-49 -7.08531151e-47 -1.91727185e-10] [-5.06061978e-49 -3.44725216e-46 -9.32819894e-10] [ 6.09301313e-49 4.15050993e-46 1.12312011e-09]] stress = [1.93161730e-10 1.93161730e-10 2.43470172e-10 1.67160025e-47 2.87401692e-47 6.87507466e-27] energy per atom = -5.658080236087556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0