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 21:43:52 -468.233191 0.5840 BFGS: 1 21:43:52 -468.354945 0.4553 BFGS: 2 21:43:52 -468.467124 0.2903 BFGS: 3 21:43:52 -468.558448 0.1601 BFGS: 4 21:43:52 -468.565124 0.1609 BFGS: 5 21:43:52 -468.574578 0.1486 BFGS: 6 21:43:52 -468.580809 0.1572 BFGS: 7 21:43:52 -468.590598 0.1569 BFGS: 8 21:43:52 -468.599006 0.1469 BFGS: 9 21:43:52 -468.609815 0.1495 BFGS: 10 21:43:52 -468.628448 0.2518 BFGS: 11 21:43:52 -468.648570 0.2545 BFGS: 12 21:43:52 -468.669833 0.2149 BFGS: 13 21:43:52 -468.690849 0.2424 BFGS: 14 21:43:52 -468.712302 0.2549 BFGS: 15 21:43:52 -468.730300 0.2629 BFGS: 16 21:43:52 -468.748601 0.2618 BFGS: 17 21:43:53 -468.767110 0.2511 BFGS: 18 21:43:53 -468.785718 0.2294 BFGS: 19 21:43:53 -468.804045 0.2003 BFGS: 20 21:43:53 -468.822011 0.2224 BFGS: 21 21:43:53 -468.838396 0.1948 BFGS: 22 21:43:53 -468.855114 0.2041 BFGS: 23 21:43:53 -468.871949 0.2077 BFGS: 24 21:43:53 -468.890931 0.2408 BFGS: 25 21:43:53 -468.908605 0.2677 BFGS: 26 21:43:53 -468.927953 0.3125 BFGS: 27 21:43:53 -468.947790 0.3238 BFGS: 28 21:43:53 -468.968685 0.3359 BFGS: 29 21:43:53 -468.989827 0.3387 BFGS: 30 21:43:53 -469.013343 0.3436 BFGS: 31 21:43:53 -469.035899 0.3380 BFGS: 32 21:43:53 -469.060357 0.3343 BFGS: 33 21:43:53 -469.084343 0.3253 BFGS: 34 21:43:53 -469.108520 0.3128 BFGS: 35 21:43:53 -469.133474 0.3005 BFGS: 36 21:43:53 -469.157179 0.2836 BFGS: 37 21:43:53 -469.183310 0.2681 BFGS: 38 21:43:53 -469.207162 0.2554 BFGS: 39 21:43:54 -469.231218 0.2522 BFGS: 40 21:43:54 -469.253070 0.2462 BFGS: 41 21:43:54 -469.275919 0.2410 BFGS: 42 21:43:54 -469.298491 0.2328 BFGS: 43 21:43:54 -469.320549 0.2241 BFGS: 44 21:43:54 -469.342026 0.2134 BFGS: 45 21:43:54 -469.362934 0.2019 BFGS: 46 21:43:54 -469.382931 0.1946 BFGS: 47 21:43:54 -469.402711 0.1923 BFGS: 48 21:43:54 -469.420897 0.1902 BFGS: 49 21:43:54 -469.441407 0.2044 BFGS: 50 21:43:54 -469.459405 0.1953 BFGS: 51 21:43:54 -469.479002 0.1920 BFGS: 52 21:43:54 -469.495957 0.1835 BFGS: 53 21:43:54 -469.512715 0.1775 BFGS: 54 21:43:54 -469.528664 0.1734 BFGS: 55 21:43:54 -469.544613 0.1778 BFGS: 56 21:43:54 -469.559682 0.1834 BFGS: 57 21:43:54 -469.574921 0.1858 BFGS: 58 21:43:54 -469.589830 0.1896 BFGS: 59 21:43:54 -469.628844 0.2098 BFGS: 60 21:43:54 -469.276115 9.1310 BFGS: 61 21:43:54 -469.622121 1.6041 BFGS: 62 21:43:54 -469.570829 0.6990 BFGS: 63 21:43:55 -469.649384 0.8514 BFGS: 64 21:43:55 -469.685669 0.8544 BFGS: 65 21:43:55 -469.707171 0.5206 BFGS: 66 21:43:55 -469.748127 0.2541 BFGS: 67 21:43:55 -469.756546 1.1663 BFGS: 68 21:43:55 -469.772971 0.3458 BFGS: 69 21:43:55 -469.784787 0.1600 BFGS: 70 21:43:55 -469.797992 0.2671 BFGS: 71 21:43:55 -469.804863 0.2789 BFGS: 72 21:43:55 -469.818344 0.2608 BFGS: 73 21:43:55 -469.829133 0.1905 BFGS: 74 21:43:55 -469.837306 0.1115 BFGS: 75 21:43:55 -469.841116 0.1130 BFGS: 76 21:43:55 -469.843664 0.1145 BFGS: 77 21:43:55 -469.846664 0.1107 BFGS: 78 21:43:55 -469.849681 0.1026 BFGS: 79 21:43:55 -469.852067 0.0948 BFGS: 80 21:43:55 -469.854130 0.0898 BFGS: 81 21:43:55 -469.856732 0.0879 BFGS: 82 21:43:55 -469.860050 0.0950 BFGS: 83 21:43:55 -469.863300 0.1087 BFGS: 84 21:43:55 -469.866158 0.1048 BFGS: 85 21:43:55 -469.869329 0.1151 BFGS: 86 21:43:55 -469.873844 0.1127 BFGS: 87 21:43:56 -469.878726 0.1288 BFGS: 88 21:43:56 -469.883716 0.1531 BFGS: 89 21:43:56 -469.888621 0.1614 BFGS: 90 21:43:56 -469.893259 0.1559 BFGS: 91 21:43:56 -469.897549 0.1399 BFGS: 92 21:43:56 -469.901504 0.1165 BFGS: 93 21:43:56 -469.905192 0.0892 BFGS: 94 21:43:56 -469.908685 0.0882 BFGS: 95 21:43:56 -469.912040 0.0960 BFGS: 96 21:43:56 -469.916011 0.1705 BFGS: 97 21:43:56 -469.919634 0.1830 BFGS: 98 21:43:56 -469.925112 0.1503 BFGS: 99 21:43:56 -469.930768 0.1569 BFGS: 100 21:43:56 -469.936350 0.1580 BFGS: 101 21:43:56 -469.940920 0.1257 BFGS: 102 21:43:56 -469.943594 0.0839 BFGS: 103 21:43:56 -469.944922 0.0766 BFGS: 104 21:43:56 -469.946042 0.0731 BFGS: 105 21:43:56 -469.947689 0.0659 BFGS: 106 21:43:56 -469.949790 0.0637 BFGS: 107 21:43:56 -469.951713 0.0463 BFGS: 108 21:43:56 -469.952827 0.0444 BFGS: 109 21:43:56 -469.954194 0.0429 BFGS: 110 21:43:56 -469.955067 0.0654 BFGS: 111 21:43:57 -469.955426 0.0536 BFGS: 112 21:43:57 -469.955570 0.0253 BFGS: 113 21:43:57 -469.955683 0.0190 BFGS: 114 21:43:57 -469.955832 0.0283 BFGS: 115 21:43:57 -469.956138 0.0521 BFGS: 116 21:43:57 -469.956559 0.0625 BFGS: 117 21:43:57 -469.957063 0.0531 BFGS: 118 21:43:57 -469.957558 0.0357 BFGS: 119 21:43:57 -469.958040 0.0363 BFGS: 120 21:43:57 -469.958614 0.0588 BFGS: 121 21:43:57 -469.959384 0.0670 BFGS: 122 21:43:57 -469.960451 0.0639 BFGS: 123 21:43:57 -469.961894 0.0632 BFGS: 124 21:43:57 -469.963640 0.0520 BFGS: 125 21:43:57 -469.965281 0.0663 BFGS: 126 21:43:57 -469.966554 0.0490 BFGS: 127 21:43:57 -469.967703 0.0428 BFGS: 128 21:43:57 -469.968921 0.0464 BFGS: 129 21:43:57 -469.970133 0.0672 BFGS: 130 21:43:57 -469.971084 0.0655 BFGS: 131 21:43:57 -469.971465 0.0401 BFGS: 132 21:43:57 -469.971591 0.0292 BFGS: 133 21:43:57 -469.971732 0.0276 BFGS: 134 21:43:57 -469.971955 0.0262 BFGS: 135 21:43:58 -469.972251 0.0201 BFGS: 136 21:43:58 -469.972521 0.0147 BFGS: 137 21:43:58 -469.972703 0.0134 BFGS: 138 21:43:58 -469.972843 0.0128 BFGS: 139 21:43:58 -469.973003 0.0143 BFGS: 140 21:43:58 -469.973188 0.0177 BFGS: 141 21:43:58 -469.973285 0.0156 BFGS: 142 21:43:58 -469.973251 0.0379 BFGS: 143 21:43:58 -469.973284 0.1440 BFGS: 144 21:43:58 -469.973313 0.0162 BFGS: 145 21:43:58 -469.973382 0.0135 BFGS: 146 21:43:58 -469.973374 0.0140 BFGS: 147 21:43:58 -469.973371 0.0157 BFGS: 148 21:43:58 -469.973347 0.1404 BFGS: 149 21:43:58 -469.973395 0.0113 BFGS: 150 21:43:58 -469.973419 0.0111 BFGS: 151 21:43:58 -469.973454 0.0102 BFGS: 152 21:43:58 -469.973459 0.0097 BFGS: 153 21:43:58 -469.973466 0.0092 BFGS: 154 21:43:58 -469.973470 0.0093 BFGS: 155 21:43:58 -469.973481 0.0100 BFGS: 156 21:43:58 -469.973497 0.0142 BFGS: 157 21:43:58 -469.973526 0.0180 BFGS: 158 21:43:58 -469.973569 0.0190 BFGS: 159 21:43:59 -469.973654 0.0180 BFGS: 160 21:43:59 -469.973827 0.0245 BFGS: 161 21:43:59 -469.974165 0.0280 BFGS: 162 21:43:59 -469.974644 0.0237 BFGS: 163 21:43:59 -469.975041 0.0317 BFGS: 164 21:43:59 -469.975212 0.0369 BFGS: 165 21:43:59 -469.975269 0.0356 BFGS: 166 21:43:59 -469.975316 0.0280 BFGS: 167 21:43:59 -469.975347 0.0122 BFGS: 168 21:43:59 -469.975343 0.0112 BFGS: 169 21:43:59 -469.975324 0.0095 BFGS: 170 21:43:59 -469.975321 0.0110 BFGS: 171 21:43:59 -469.975309 0.0123 BFGS: 172 21:43:59 -469.975268 0.0168 BFGS: 173 21:43:59 -469.975228 0.0154 BFGS: 174 21:43:59 -469.975175 0.0152 BFGS: 175 21:43:59 -469.975146 0.0158 BFGS: 176 21:43:59 -469.975195 0.0120 BFGS: 177 21:43:59 -469.975272 0.0059 BFGS: 178 21:43:59 -469.975324 0.0036 BFGS: 179 21:43:59 -469.975329 0.0019 BFGS: 180 21:43:59 -469.975329 0.0017 BFGS: 181 21:43:59 -469.975329 0.0016 BFGS: 182 21:43:59 -469.975326 0.0023 BFGS: 183 21:44:00 -469.975325 0.0026 BFGS: 184 21:44:00 -469.975321 0.0038 BFGS: 185 21:44:00 -469.975316 0.0052 BFGS: 186 21:44:00 -469.975307 0.0076 BFGS: 187 21:44:00 -469.975294 0.0112 BFGS: 188 21:44:00 -469.975278 0.0160 BFGS: 189 21:44:00 -469.975265 0.0201 BFGS: 190 21:44:00 -469.975273 0.0190 BFGS: 191 21:44:00 -469.975311 0.0104 BFGS: 192 21:44:00 -469.975346 0.0025 BFGS: 193 21:44:00 -469.975356 0.0001 BFGS: 194 21:44:00 -469.975357 0.0000 BFGS: 195 21:44:00 -469.975357 0.0000 BFGS: 196 21:44:00 -469.975357 0.0000 BFGS: 197 21:44:00 -469.975357 0.0000 BFGS: 198 21:44:00 -469.975357 0.0000 BFGS: 199 21:44:00 -469.975357 0.0000 BFGS: 200 21:44:00 -469.975357 0.0000 BFGS: 201 21:44:00 -469.975357 0.0000 BFGS: 202 21:44:00 -469.975357 0.0000 BFGS: 203 21:44:00 -469.975357 0.0000 BFGS: 204 21:44:00 -469.975357 0.0000 BFGS: 205 21:44:00 -469.975357 0.0000 BFGS: 206 21:44:01 -469.975357 0.0000 BFGS: 207 21:44:01 -469.975357 0.0000 BFGS: 208 21:44:01 -469.975357 0.0000 BFGS: 209 21:44:01 -469.975357 0.0000 Minimization converged after 209 steps. Maximum force component: 8.493069629303465e-09 eV/Angstrom Maximum stress component: 1.8314062985174872e-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 9.26431958e-35] [5.00000000e-01 7.87847672e-01 0.00000000e+00] [1.00000000e+00 7.12152328e-01 4.44687340e-33] [5.00000000e-01 2.12152328e-01 0.00000000e+00] [9.55100652e-01 1.06595817e-34 2.29038490e-01] [4.48993477e-02 1.70553308e-33 7.70961510e-01] [4.55100652e-01 5.00000000e-01 2.29038490e-01] [5.44899348e-01 5.00000000e-01 7.70961510e-01] [7.73946744e-01 2.34510798e-33 7.40751500e-01] [2.26053256e-01 4.26383269e-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 3.05597114e-01] [4.36774840e-01 6.45764873e-01 6.94402886e-01] [6.32251598e-02 1.45764873e-01 3.05597114e-01] [9.36774840e-01 1.45764873e-01 6.94402886e-01] [4.36774840e-01 3.54235127e-01 6.94402886e-01] [5.63225160e-01 3.54235127e-01 3.05597114e-01] [9.36774840e-01 8.54235127e-01 6.94402886e-01] [6.32251598e-02 8.54235127e-01 3.05597114e-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 6.02269967e-01 2.97892746e-01] [5.77051221e-01 6.02269967e-01 7.02107254e-01] [9.22948779e-01 1.02269967e-01 2.97892746e-01] [7.70512210e-02 1.02269967e-01 7.02107254e-01] [5.77051221e-01 3.97730033e-01 7.02107254e-01] [4.22948779e-01 3.97730033e-01 2.97892746e-01] [7.70512210e-02 8.97730033e-01 7.02107254e-01] [9.22948779e-01 8.97730033e-01 2.97892746e-01]] cellpar = Cell([[10.406865087979464, 9.567278250350319e-20, -0.11910764532842665], [4.661778993341437e-19, 14.454075160681901, -4.912849857310924e-17], [2.2855361076177108, -2.7674591690273616e-17, 8.289314638839722]]) forces = [[-1.24398978e-23 -1.19561307e-23 1.86197539e-24] [ 4.06785962e-24 1.19561307e-23 -9.06356813e-25] [ 4.30417852e-24 1.19561307e-23 -4.92617675e-26] [ 1.22035789e-23 -1.19561307e-23 -2.71907044e-24] [ 5.82226338e-30 1.80522141e-10 -6.13583481e-28] [ 5.82226338e-30 1.80522141e-10 -6.13583481e-28] [-5.82226338e-30 -1.80522141e-10 6.13583481e-28] [-5.82226338e-30 -1.80522141e-10 6.13583481e-28] [-1.25405448e-09 -2.39553490e-26 7.20337065e-09] [ 1.25405448e-09 2.39553490e-26 -7.20337065e-09] [-1.25405448e-09 -2.39553490e-26 7.20337065e-09] [ 1.25405448e-09 2.39553490e-26 -7.20337065e-09] [-4.34739232e-09 -1.03008310e-27 3.47034109e-10] [ 4.34739232e-09 1.03008310e-27 -3.47034109e-10] [-4.34739232e-09 -1.03008310e-27 3.47034109e-10] [ 4.34739232e-09 1.03008310e-27 -3.47034109e-10] [ 3.88973822e-10 7.75324243e-10 4.23759179e-09] [-3.88973822e-10 7.75324243e-10 -4.23759179e-09] [ 3.88973822e-10 7.75324243e-10 4.23759179e-09] [-3.88973822e-10 7.75324243e-10 -4.23759179e-09] [-3.88973822e-10 -7.75324243e-10 -4.23759179e-09] [ 3.88973822e-10 -7.75324243e-10 4.23759179e-09] [-3.88973822e-10 -7.75324243e-10 -4.23759179e-09] [ 3.88973822e-10 -7.75324243e-10 4.23759179e-09] [-2.79196291e-10 7.25123563e-09 -1.13541110e-10] [ 2.79196291e-10 7.25123563e-09 1.13541110e-10] [-2.79196291e-10 7.25123563e-09 -1.13541110e-10] [ 2.79196291e-10 7.25123563e-09 1.13541110e-10] [ 2.79196291e-10 -7.25123563e-09 1.13541110e-10] [-2.79196291e-10 -7.25123563e-09 -1.13541110e-10] [ 2.79196291e-10 -7.25123563e-09 1.13541110e-10] [-2.79196291e-10 -7.25123563e-09 -1.13541110e-10] [ 2.12563095e-09 -8.58279511e-10 -2.58384769e-10] [-2.12563095e-09 -8.58279511e-10 2.58384769e-10] [ 2.12563095e-09 -8.58279511e-10 -2.58384769e-10] [-2.12563095e-09 -8.58279511e-10 2.58384769e-10] [-2.12563095e-09 8.58279511e-10 2.58384769e-10] [ 2.12563095e-09 8.58279511e-10 -2.58384769e-10] [-2.12563095e-09 8.58279511e-10 2.58384769e-10] [ 2.12563095e-09 8.58279511e-10 -2.58384769e-10] [-1.00101160e-09 1.44759283e-09 2.20409896e-09] [ 1.00101160e-09 1.44759283e-09 -2.20409896e-09] [-1.00101160e-09 1.44759283e-09 2.20409896e-09] [ 1.00101160e-09 1.44759283e-09 -2.20409896e-09] [ 1.00101160e-09 -1.44759283e-09 -2.20409896e-09] [-1.00101160e-09 -1.44759283e-09 2.20409896e-09] [ 1.00101160e-09 -1.44759283e-09 -2.20409896e-09] [-1.00101160e-09 -1.44759283e-09 2.20409896e-09] [-7.09729333e-09 -4.99677600e-09 -1.57508750e-11] [ 7.09729333e-09 -4.99677600e-09 1.57508750e-11] [-7.09729333e-09 -4.99677600e-09 -1.57508750e-11] [ 7.09729333e-09 -4.99677600e-09 1.57508750e-11] [ 7.09729333e-09 4.99677600e-09 1.57508750e-11] [-7.09729333e-09 4.99677600e-09 -1.57508750e-11] [ 7.09729333e-09 4.99677600e-09 1.57508750e-11] [-7.09729333e-09 4.99677600e-09 -1.57508750e-11] [ 7.48627656e-09 -7.61796205e-10 -3.84789965e-09] [-7.48627656e-09 -7.61796205e-10 3.84789965e-09] [ 7.48627656e-09 -7.61796205e-10 -3.84789965e-09] [-7.48627656e-09 -7.61796205e-10 3.84789965e-09] [-7.48627656e-09 7.61796205e-10 3.84789965e-09] [ 7.48627656e-09 7.61796205e-10 -3.84789965e-09] [-7.48627656e-09 7.61796205e-10 3.84789965e-09] [ 7.48627656e-09 7.61796205e-10 -3.84789965e-09] [ 4.59391290e-09 -8.49306963e-09 -2.68435472e-09] [-4.59391290e-09 -8.49306963e-09 2.68435472e-09] [ 4.59391290e-09 -8.49306963e-09 -2.68435472e-09] [-4.59391290e-09 -8.49306963e-09 2.68435472e-09] [-4.59391290e-09 8.49306963e-09 2.68435472e-09] [ 4.59391290e-09 8.49306963e-09 -2.68435472e-09] [-4.59391290e-09 8.49306963e-09 2.68435472e-09] [ 4.59391290e-09 8.49306963e-09 -2.68435472e-09]] stress = [ 1.75410375e-10 1.83140630e-10 1.67540128e-10 -3.63731996e-30 5.25263365e-11 5.32985901e-30] energy per atom = -6.4314288949439335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0