element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_eg2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['10.5087', '1.4540524', '0.85698516', '74.4859', '0.27536485', '0.12223681', '0.73167461', '0.23958963', '0.29191239', '0.31075054', '0.16404079', '0.22813733', '0.65417887', '0.66369309', '0.8032498', '0.44202604', '0.62047485', '0.71491182', '0.17844536', '0.12187397', '0.51140197', '0.64803849', '0.75614518', '0.89464549', '0.1961221', '0.10156914', '0.32940499', '0.59902499', '0.60145421', '0.6894754'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0. 0.27536485 0. ] [0.87776319 0. 0.26832539] [0.76041037 0. 0.70808761] [0.68924946 0.16404079 0.77186267] [0.34582113 0.66369309 0.1967502 ] [0.55797396 0.62047485 0.28508818] [0.82155464 0.12187397 0.48859803] [0.35196151 0.75614518 0.10535451] [0.8038779 0.10156914 0.67059501] [0.40097501 0.60145421 0.3105246 ]] spacegroup = 12 cell = [[10.5087, 0, 0], [0, 15.2802, 0], [2.4088309405256, 0, 8.6776706056387]] ========================================= Step Time Energy fmax BFGS: 0 15:51:05 -468.233191 0.583983 BFGS: 1 15:51:05 -468.354945 0.455274 BFGS: 2 15:51:06 -468.467124 0.290309 BFGS: 3 15:51:08 -468.558448 0.160107 BFGS: 4 15:51:09 -468.565124 0.160917 BFGS: 5 15:51:10 -468.574578 0.148589 BFGS: 6 15:51:11 -468.580809 0.157193 BFGS: 7 15:51:12 -468.590598 0.156922 BFGS: 8 15:51:13 -468.599006 0.146890 BFGS: 9 15:51:14 -468.609815 0.149466 BFGS: 10 15:51:15 -468.628448 0.251758 BFGS: 11 15:51:15 -468.648570 0.254484 BFGS: 12 15:51:16 -468.669833 0.214936 BFGS: 13 15:51:16 -468.690849 0.242387 BFGS: 14 15:51:17 -468.712302 0.254852 BFGS: 15 15:51:19 -468.730300 0.262861 BFGS: 16 15:51:19 -468.748601 0.261839 BFGS: 17 15:51:20 -468.767110 0.251099 BFGS: 18 15:51:20 -468.785718 0.229417 BFGS: 19 15:51:21 -468.804045 0.200342 BFGS: 20 15:51:22 -468.822011 0.222414 BFGS: 21 15:51:22 -468.838396 0.194835 BFGS: 22 15:51:23 -468.855114 0.204104 BFGS: 23 15:51:23 -468.871949 0.207708 BFGS: 24 15:51:24 -468.890931 0.240844 BFGS: 25 15:51:25 -468.908605 0.267659 BFGS: 26 15:51:26 -468.927953 0.312530 BFGS: 27 15:51:27 -468.947790 0.323828 BFGS: 28 15:51:28 -468.968685 0.335872 BFGS: 29 15:51:29 -468.989827 0.338716 BFGS: 30 15:51:30 -469.013343 0.343601 BFGS: 31 15:51:31 -469.035899 0.337956 BFGS: 32 15:51:32 -469.060357 0.334293 BFGS: 33 15:51:33 -469.084343 0.325330 BFGS: 34 15:51:34 -469.108520 0.312832 BFGS: 35 15:51:34 -469.133473 0.300482 BFGS: 36 15:51:36 -469.157178 0.283584 BFGS: 37 15:51:37 -469.183310 0.268096 BFGS: 38 15:51:37 -469.207162 0.255413 BFGS: 39 15:51:38 -469.231217 0.252206 BFGS: 40 15:51:38 -469.253070 0.246237 BFGS: 41 15:51:39 -469.275919 0.240976 BFGS: 42 15:51:40 -469.298491 0.232788 BFGS: 43 15:51:40 -469.320549 0.224103 BFGS: 44 15:51:40 -469.342026 0.213384 BFGS: 45 15:51:41 -469.362934 0.201941 BFGS: 46 15:51:41 -469.382931 0.194620 BFGS: 47 15:51:42 -469.402711 0.192335 BFGS: 48 15:51:42 -469.420898 0.190218 BFGS: 49 15:51:43 -469.441407 0.204351 BFGS: 50 15:51:43 -469.459405 0.195271 BFGS: 51 15:51:43 -469.479002 0.191969 BFGS: 52 15:51:44 -469.495957 0.183477 BFGS: 53 15:51:44 -469.512715 0.177501 BFGS: 54 15:51:44 -469.528664 0.173356 BFGS: 55 15:51:45 -469.544614 0.177828 BFGS: 56 15:51:45 -469.559682 0.183433 BFGS: 57 15:51:45 -469.574921 0.185811 BFGS: 58 15:51:46 -469.589830 0.189630 BFGS: 59 15:51:46 -469.628844 0.209778 BFGS: 60 15:51:46 -469.276140 9.130613 BFGS: 61 15:51:47 -469.622113 1.604280 BFGS: 62 15:51:47 -469.570822 0.698962 BFGS: 63 15:51:48 -469.649379 0.851489 BFGS: 64 15:51:48 -469.685671 0.854222 BFGS: 65 15:51:49 -469.707172 0.520618 BFGS: 66 15:51:49 -469.748144 0.253749 BFGS: 67 15:51:49 -469.756543 1.167279 BFGS: 68 15:51:50 -469.772983 0.346029 BFGS: 69 15:51:50 -469.784791 0.160066 BFGS: 70 15:51:51 -469.797998 0.267121 BFGS: 71 15:51:51 -469.804870 0.278863 BFGS: 72 15:51:52 -469.818353 0.261013 BFGS: 73 15:51:52 -469.829140 0.190664 BFGS: 74 15:51:52 -469.837311 0.111444 BFGS: 75 15:51:53 -469.841118 0.113027 BFGS: 76 15:51:53 -469.843665 0.114484 BFGS: 77 15:51:53 -469.846667 0.110701 BFGS: 78 15:51:54 -469.849683 0.102601 BFGS: 79 15:51:54 -469.852069 0.094785 BFGS: 80 15:51:54 -469.854131 0.089829 BFGS: 81 15:51:54 -469.856734 0.087991 BFGS: 82 15:51:55 -469.860053 0.094997 BFGS: 83 15:51:55 -469.863302 0.108728 BFGS: 84 15:51:56 -469.866160 0.104713 BFGS: 85 15:51:56 -469.869332 0.115215 BFGS: 86 15:51:56 -469.873849 0.112899 BFGS: 87 15:51:57 -469.878731 0.128517 BFGS: 88 15:51:57 -469.883722 0.152767 BFGS: 89 15:51:57 -469.888627 0.161068 BFGS: 90 15:51:58 -469.893264 0.155626 BFGS: 91 15:51:58 -469.897554 0.139624 BFGS: 92 15:51:59 -469.901509 0.116366 BFGS: 93 15:51:59 -469.905196 0.089135 BFGS: 94 15:51:59 -469.908689 0.088240 BFGS: 95 15:52:00 -469.912043 0.096045 BFGS: 96 15:52:00 -469.916017 0.170457 BFGS: 97 15:52:01 -469.919639 0.182997 BFGS: 98 15:52:01 -469.925119 0.150220 BFGS: 99 15:52:02 -469.930776 0.157061 BFGS: 100 15:52:02 -469.936359 0.158035 BFGS: 101 15:52:02 -469.940927 0.125692 BFGS: 102 15:52:03 -469.943598 0.083762 BFGS: 103 15:52:03 -469.944924 0.076545 BFGS: 104 15:52:03 -469.946045 0.073107 BFGS: 105 15:52:04 -469.947693 0.065886 BFGS: 106 15:52:04 -469.949793 0.063695 BFGS: 107 15:52:05 -469.951716 0.046322 BFGS: 108 15:52:05 -469.952829 0.044353 BFGS: 109 15:52:06 -469.954196 0.042890 BFGS: 110 15:52:06 -469.955067 0.065342 BFGS: 111 15:52:07 -469.955426 0.053618 BFGS: 112 15:52:07 -469.955570 0.025322 BFGS: 113 15:52:08 -469.955684 0.018974 BFGS: 114 15:52:08 -469.955833 0.028294 BFGS: 115 15:52:09 -469.956139 0.052091 BFGS: 116 15:52:09 -469.956561 0.062474 BFGS: 117 15:52:10 -469.957064 0.053149 BFGS: 118 15:52:11 -469.957558 0.035679 BFGS: 119 15:52:11 -469.958041 0.036302 BFGS: 120 15:52:12 -469.958615 0.058900 BFGS: 121 15:52:12 -469.959385 0.067041 BFGS: 122 15:52:13 -469.960453 0.063947 BFGS: 123 15:52:13 -469.961897 0.063167 BFGS: 124 15:52:13 -469.963643 0.052014 BFGS: 125 15:52:14 -469.965284 0.066338 BFGS: 126 15:52:14 -469.966557 0.048967 BFGS: 127 15:52:15 -469.967706 0.042753 BFGS: 128 15:52:16 -469.968924 0.046456 BFGS: 129 15:52:16 -469.970136 0.067241 BFGS: 130 15:52:17 -469.971086 0.065474 BFGS: 131 15:52:17 -469.971466 0.040158 BFGS: 132 15:52:18 -469.971592 0.029235 BFGS: 133 15:52:19 -469.971733 0.027560 BFGS: 134 15:52:20 -469.971956 0.026190 BFGS: 135 15:52:20 -469.972252 0.020113 BFGS: 136 15:52:21 -469.972522 0.014696 BFGS: 137 15:52:22 -469.972703 0.013385 BFGS: 138 15:52:23 -469.972843 0.012753 BFGS: 139 15:52:24 -469.973003 0.014331 BFGS: 140 15:52:25 -469.973188 0.017737 BFGS: 141 15:52:26 -469.973285 0.015627 BFGS: 142 15:52:27 -469.973252 0.037848 BFGS: 143 15:52:28 -469.973288 0.144380 BFGS: 144 15:52:29 -469.973311 0.016274 BFGS: 145 15:52:30 -469.973382 0.013490 BFGS: 146 15:52:31 -469.973376 0.013834 BFGS: 147 15:52:32 -469.973372 0.015049 BFGS: 148 15:52:33 -469.973345 0.140161 BFGS: 149 15:52:33 -469.973397 0.011324 BFGS: 150 15:52:34 -469.973419 0.011074 BFGS: 151 15:52:35 -469.973454 0.010151 BFGS: 152 15:52:36 -469.973458 0.009749 BFGS: 153 15:52:36 -469.973466 0.009253 BFGS: 154 15:52:37 -469.973469 0.009324 BFGS: 155 15:52:38 -469.973482 0.010045 BFGS: 156 15:52:38 -469.973499 0.014217 BFGS: 157 15:52:39 -469.973528 0.018005 BFGS: 158 15:52:40 -469.973572 0.019037 BFGS: 159 15:52:41 -469.973659 0.018416 BFGS: 160 15:52:42 -469.973837 0.024950 BFGS: 161 15:52:42 -469.974184 0.028308 BFGS: 162 15:52:43 -469.974669 0.023575 BFGS: 163 15:52:44 -469.975062 0.031537 BFGS: 164 15:52:45 -469.975226 0.035971 BFGS: 165 15:52:46 -469.975280 0.034093 BFGS: 166 15:52:47 -469.975324 0.025815 BFGS: 167 15:52:48 -469.975351 0.011999 BFGS: 168 15:52:48 -469.975346 0.011060 BFGS: 169 15:52:48 -469.975328 0.009515 BFGS: 170 15:52:49 -469.975323 0.010153 BFGS: 171 15:52:50 -469.975305 0.014091 BFGS: 172 15:52:51 -469.975278 0.020775 BFGS: 173 15:52:52 -469.975230 0.021408 BFGS: 174 15:52:53 -469.975183 0.033723 BFGS: 175 15:52:53 -469.975133 0.015105 BFGS: 176 15:52:54 -469.975183 0.032290 BFGS: 177 15:52:54 -469.975261 0.012815 BFGS: 178 15:52:55 -469.975324 0.004024 BFGS: 179 15:52:55 -469.975331 0.001843 BFGS: 180 15:52:55 -469.975329 0.001726 BFGS: 181 15:52:56 -469.975327 0.001622 BFGS: 182 15:52:56 -469.975326 0.001578 BFGS: 183 15:52:57 -469.975324 0.001953 BFGS: 184 15:52:58 -469.975324 0.002119 BFGS: 185 15:52:58 -469.975321 0.002826 BFGS: 186 15:52:59 -469.975318 0.003667 BFGS: 187 15:53:00 -469.975312 0.005177 BFGS: 188 15:53:01 -469.975302 0.007441 BFGS: 189 15:53:01 -469.975288 0.010940 BFGS: 190 15:53:02 -469.975269 0.015706 BFGS: 191 15:53:03 -469.975250 0.020533 BFGS: 192 15:53:03 -469.975252 0.021097 BFGS: 193 15:53:04 -469.975291 0.013528 BFGS: 194 15:53:04 -469.975337 0.004124 BFGS: 195 15:53:05 -469.975355 0.000366 BFGS: 196 15:53:06 -469.975357 0.000037 BFGS: 197 15:53:08 -469.975357 0.000007 BFGS: 198 15:53:09 -469.975357 0.000001 BFGS: 199 15:53:09 -469.975357 0.000001 BFGS: 200 15:53:10 -469.975357 0.000000 BFGS: 201 15:53:10 -469.975357 0.000000 BFGS: 202 15:53:11 -469.975357 0.000000 BFGS: 203 15:53:12 -469.975357 0.000000 BFGS: 204 15:53:13 -469.975357 0.000000 BFGS: 205 15:53:14 -469.975357 0.000000 BFGS: 206 15:53:15 -469.975357 0.000000 BFGS: 207 15:53:16 -469.975357 0.000000 BFGS: 208 15:53:17 -469.975357 0.000000 BFGS: 209 15:53:18 -469.975357 0.000000 BFGS: 210 15:53:18 -469.975357 0.000000 BFGS: 211 15:53:19 -469.975357 0.000000 Minimization converged after 211 steps. Maximum force component: 8.152138154778427e-09 eV/Angstrom Maximum stress component: 1.4225650725455104e-10 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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [1.00000000e+00 2.87847672e-01 0.00000000e+00] [5.00000000e-01 7.87847672e-01 0.00000000e+00] [1.00000000e+00 7.12152328e-01 0.00000000e+00] [5.00000000e-01 2.12152328e-01 0.00000000e+00] [9.55100653e-01 0.00000000e+00 2.29038490e-01] [4.48993475e-02 0.00000000e+00 7.70961510e-01] [4.55100653e-01 5.00000000e-01 2.29038490e-01] [5.44899347e-01 5.00000000e-01 7.70961510e-01] [7.73946744e-01 0.00000000e+00 7.40751500e-01] [2.26053256e-01 2.13191635e-34 2.59248500e-01] [2.73946744e-01 5.00000000e-01 7.40751500e-01] [7.26053256e-01 5.00000000e-01 2.59248500e-01] [6.81540600e-01 1.72553552e-01 7.44212124e-01] [3.18459400e-01 1.72553552e-01 2.55787876e-01] [1.81540600e-01 6.72553552e-01 7.44212124e-01] [8.18459400e-01 6.72553552e-01 2.55787876e-01] [3.18459400e-01 8.27446448e-01 2.55787876e-01] [6.81540600e-01 8.27446448e-01 7.44212124e-01] [8.18459400e-01 3.27446448e-01 2.55787876e-01] [1.81540600e-01 3.27446448e-01 7.44212124e-01] [3.59054309e-01 6.53932267e-01 1.70887434e-01] [6.40945691e-01 6.53932267e-01 8.29112566e-01] [8.59054309e-01 1.53932267e-01 1.70887434e-01] [1.40945691e-01 1.53932267e-01 8.29112566e-01] [6.40945691e-01 3.46067733e-01 8.29112566e-01] [3.59054309e-01 3.46067733e-01 1.70887434e-01] [1.40945691e-01 8.46067733e-01 8.29112566e-01] [8.59054309e-01 8.46067733e-01 1.70887434e-01] [5.63225160e-01 6.45764873e-01 3.05597115e-01] [4.36774840e-01 6.45764873e-01 6.94402885e-01] [6.32251599e-02 1.45764873e-01 3.05597115e-01] [9.36774840e-01 1.45764873e-01 6.94402885e-01] [4.36774840e-01 3.54235127e-01 6.94402885e-01] [5.63225160e-01 3.54235127e-01 3.05597115e-01] [9.36774840e-01 8.54235127e-01 6.94402885e-01] [6.32251599e-02 8.54235127e-01 3.05597115e-01] [8.21840550e-01 1.01515977e-01 4.74558371e-01] [1.78159450e-01 1.01515977e-01 5.25441629e-01] [3.21840550e-01 6.01515977e-01 4.74558371e-01] [6.78159450e-01 6.01515977e-01 5.25441629e-01] [1.78159450e-01 8.98484023e-01 5.25441629e-01] [8.21840550e-01 8.98484023e-01 4.74558371e-01] [6.78159450e-01 3.98484023e-01 5.25441629e-01] [3.21840550e-01 3.98484023e-01 4.74558371e-01] [3.55778223e-01 7.57405726e-01 1.06344388e-01] [6.44221777e-01 7.57405726e-01 8.93655612e-01] [8.55778223e-01 2.57405726e-01 1.06344388e-01] [1.44221777e-01 2.57405726e-01 8.93655612e-01] [6.44221777e-01 2.42594274e-01 8.93655612e-01] [3.55778223e-01 2.42594274e-01 1.06344388e-01] [1.44221777e-01 7.42594274e-01 8.93655612e-01] [8.55778223e-01 7.42594274e-01 1.06344388e-01] [8.01254412e-01 1.03068194e-01 6.66984262e-01] [1.98745588e-01 1.03068194e-01 3.33015738e-01] [3.01254412e-01 6.03068194e-01 6.66984262e-01] [6.98745588e-01 6.03068194e-01 3.33015738e-01] [1.98745588e-01 8.96931806e-01 3.33015738e-01] [8.01254412e-01 8.96931806e-01 6.66984262e-01] [6.98745588e-01 3.96931806e-01 3.33015738e-01] [3.01254412e-01 3.96931806e-01 6.66984262e-01] [4.22948779e-01 6.02269968e-01 2.97892746e-01] [5.77051221e-01 6.02269968e-01 7.02107254e-01] [9.22948779e-01 1.02269968e-01 2.97892746e-01] [7.70512209e-02 1.02269968e-01 7.02107254e-01] [5.77051221e-01 3.97730032e-01 7.02107254e-01] [4.22948779e-01 3.97730032e-01 2.97892746e-01] [7.70512209e-02 8.97730032e-01 7.02107254e-01] [9.22948779e-01 8.97730032e-01 2.97892746e-01]] cellpar = Cell([[10.406911345354692, -4.467239436367001e-20, -0.11499508822420396], [-2.9400743601236907e-19, 14.454075158003791, 5.0592299364369925e-17], [2.2822601861012055, 2.857931758253849e-17, 8.290217182194729]]) forces = [[-3.83223731e-24 1.19561307e-23 1.76193759e-24] [ 4.54017782e-24 -1.79341961e-23 8.09627512e-25] [ 3.83223731e-24 -1.19561307e-23 -1.76193759e-24] [-4.54017782e-24 1.79341961e-23 -8.09627512e-25] [-2.71059599e-29 1.33259072e-09 4.66434747e-27] [-2.71059599e-29 1.33259072e-09 4.66434747e-27] [ 2.71059599e-29 -1.33259072e-09 -4.66434747e-27] [ 2.71059599e-29 -1.33259072e-09 -4.66434747e-27] [ 2.82739412e-09 -6.82571979e-27 -2.01304256e-09] [-2.82739412e-09 6.82571979e-27 2.01304256e-09] [ 2.82739412e-09 -6.82571979e-27 -2.01304256e-09] [-2.82739412e-09 6.82571979e-27 2.01304256e-09] [ 3.24207662e-09 -2.43799681e-27 -7.40892963e-10] [-3.24207662e-09 2.43799681e-27 7.40892963e-10] [ 3.24207662e-09 -2.43799681e-27 -7.40892963e-10] [-3.24207662e-09 2.43799681e-27 7.40892963e-10] [-1.80912480e-09 2.13469148e-09 -1.17962626e-09] [ 1.80912480e-09 2.13469148e-09 1.17962626e-09] [-1.80912480e-09 2.13469148e-09 -1.17962626e-09] [ 1.80912480e-09 2.13469148e-09 1.17962626e-09] [ 1.80912480e-09 -2.13469148e-09 1.17962626e-09] [-1.80912480e-09 -2.13469148e-09 -1.17962626e-09] [ 1.80912480e-09 -2.13469148e-09 1.17962626e-09] [-1.80912480e-09 -2.13469148e-09 -1.17962626e-09] [ 1.35670458e-09 -4.48026756e-09 1.54371380e-09] [-1.35670458e-09 -4.48026756e-09 -1.54371380e-09] [ 1.35670458e-09 -4.48026756e-09 1.54371380e-09] [-1.35670458e-09 -4.48026756e-09 -1.54371380e-09] [-1.35670458e-09 4.48026756e-09 -1.54371380e-09] [ 1.35670458e-09 4.48026756e-09 1.54371380e-09] [-1.35670458e-09 4.48026756e-09 -1.54371380e-09] [ 1.35670458e-09 4.48026756e-09 1.54371380e-09] [ 5.48193312e-10 -5.77592289e-10 7.33026878e-10] [-5.48193312e-10 -5.77592289e-10 -7.33026878e-10] [ 5.48193312e-10 -5.77592289e-10 7.33026878e-10] [-5.48193312e-10 -5.77592289e-10 -7.33026878e-10] [-5.48193312e-10 5.77592289e-10 -7.33026878e-10] [ 5.48193312e-10 5.77592289e-10 7.33026878e-10] [-5.48193312e-10 5.77592289e-10 -7.33026878e-10] [ 5.48193312e-10 5.77592289e-10 7.33026878e-10] [ 9.77236913e-10 -9.18636608e-10 4.62100517e-09] [-9.77236913e-10 -9.18636608e-10 -4.62100517e-09] [ 9.77236913e-10 -9.18636608e-10 4.62100517e-09] [-9.77236913e-10 -9.18636608e-10 -4.62100517e-09] [-9.77236913e-10 9.18636608e-10 -4.62100517e-09] [ 9.77236913e-10 9.18636608e-10 4.62100517e-09] [-9.77236913e-10 9.18636608e-10 -4.62100517e-09] [ 9.77236913e-10 9.18636608e-10 4.62100517e-09] [-3.64502679e-09 5.49787460e-09 1.46390361e-09] [ 3.64502679e-09 5.49787460e-09 -1.46390361e-09] [-3.64502679e-09 5.49787460e-09 1.46390361e-09] [ 3.64502679e-09 5.49787460e-09 -1.46390361e-09] [ 3.64502679e-09 -5.49787460e-09 -1.46390361e-09] [-3.64502679e-09 -5.49787460e-09 1.46390361e-09] [ 3.64502679e-09 -5.49787460e-09 -1.46390361e-09] [-3.64502679e-09 -5.49787460e-09 1.46390361e-09] [-2.11119312e-09 5.53495345e-09 1.91705573e-09] [ 2.11119312e-09 5.53495345e-09 -1.91705573e-09] [-2.11119312e-09 5.53495345e-09 1.91705573e-09] [ 2.11119312e-09 5.53495345e-09 -1.91705573e-09] [ 2.11119312e-09 -5.53495345e-09 -1.91705573e-09] [-2.11119312e-09 -5.53495345e-09 1.91705573e-09] [ 2.11119312e-09 -5.53495345e-09 -1.91705573e-09] [-2.11119312e-09 -5.53495345e-09 1.91705573e-09] [-1.87155161e-09 -8.15213815e-09 -3.82476894e-09] [ 1.87155161e-09 -8.15213815e-09 3.82476894e-09] [-1.87155161e-09 -8.15213815e-09 -3.82476894e-09] [ 1.87155161e-09 -8.15213815e-09 3.82476894e-09] [ 1.87155161e-09 8.15213815e-09 3.82476894e-09] [-1.87155161e-09 8.15213815e-09 -3.82476894e-09] [ 1.87155161e-09 8.15213815e-09 3.82476894e-09] [-1.87155161e-09 8.15213815e-09 -3.82476894e-09]] stress = [-9.86995011e-11 -4.78718504e-11 -1.42256507e-10 1.06301622e-26 4.63884873e-11 -1.06279323e-31] energy per atom = -6.431428894906598 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0