element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] 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', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 18:49:05 -700.353300 0.757357 BFGS: 1 18:49:05 -700.589915 0.416908 BFGS: 2 18:49:05 -700.844338 0.418027 BFGS: 3 18:49:05 -700.976833 0.233222 BFGS: 4 18:49:06 -701.011032 0.156775 BFGS: 5 18:49:06 -701.022983 0.141439 BFGS: 6 18:49:06 -701.030349 0.096381 BFGS: 7 18:49:06 -701.033681 0.093058 BFGS: 8 18:49:06 -701.036971 0.094773 BFGS: 9 18:49:07 -701.040472 0.096730 BFGS: 10 18:49:07 -701.043932 0.097218 BFGS: 11 18:49:07 -701.046570 0.096331 BFGS: 12 18:49:08 -701.048485 0.094377 BFGS: 13 18:49:08 -701.050758 0.092294 BFGS: 14 18:49:08 -701.055207 0.087178 BFGS: 15 18:49:09 -701.063316 0.109685 BFGS: 16 18:49:10 -701.072134 0.106824 BFGS: 17 18:49:10 -701.080888 0.076179 BFGS: 18 18:49:11 -701.090043 0.067853 BFGS: 19 18:49:11 -701.093435 0.071620 BFGS: 20 18:49:12 -701.097401 0.073362 BFGS: 21 18:49:12 -701.100653 0.060087 BFGS: 22 18:49:13 -701.102506 0.030892 BFGS: 23 18:49:13 -701.102729 0.022727 BFGS: 24 18:49:13 -701.102752 0.022610 BFGS: 25 18:49:14 -701.102687 0.016894 BFGS: 26 18:49:14 -701.102605 0.036076 BFGS: 27 18:49:15 -701.103064 0.019615 BFGS: 28 18:49:15 -701.103600 0.019599 BFGS: 29 18:49:16 -701.104385 0.019694 BFGS: 30 18:49:17 -701.104996 0.023322 BFGS: 31 18:49:18 -701.105390 0.022756 BFGS: 32 18:49:19 -701.105862 0.019606 BFGS: 33 18:49:19 -701.106574 0.025827 BFGS: 34 18:49:20 -701.107440 0.025882 BFGS: 35 18:49:20 -701.108073 0.017408 BFGS: 36 18:49:21 -701.108396 0.015217 BFGS: 37 18:49:21 -701.108639 0.014470 BFGS: 38 18:49:21 -701.108977 0.013571 BFGS: 39 18:49:22 -701.109321 0.012622 BFGS: 40 18:49:23 -701.109526 0.012125 BFGS: 41 18:49:23 -701.109617 0.011872 BFGS: 42 18:49:24 -701.109702 0.011649 BFGS: 43 18:49:24 -701.109822 0.011244 BFGS: 44 18:49:24 -701.109938 0.010798 BFGS: 45 18:49:25 -701.110001 0.010453 BFGS: 46 18:49:25 -701.110024 0.010264 BFGS: 47 18:49:25 -701.110045 0.009965 BFGS: 48 18:49:25 -701.110084 0.009345 BFGS: 49 18:49:26 -701.110146 0.009305 BFGS: 50 18:49:26 -701.110208 0.010356 BFGS: 51 18:49:26 -701.110251 0.009910 BFGS: 52 18:49:26 -701.110283 0.009979 BFGS: 53 18:49:27 -701.110324 0.009807 BFGS: 54 18:49:27 -701.110376 0.010508 BFGS: 55 18:49:27 -701.110424 0.008874 BFGS: 56 18:49:27 -701.110463 0.007945 BFGS: 57 18:49:28 -701.110514 0.007551 BFGS: 58 18:49:28 -701.110587 0.008747 BFGS: 59 18:49:28 -701.110678 0.008149 BFGS: 60 18:49:29 -701.110736 0.005879 BFGS: 61 18:49:29 -701.110745 0.005769 BFGS: 62 18:49:29 -701.110736 0.005697 BFGS: 63 18:49:29 -701.110713 0.005523 BFGS: 64 18:49:30 -701.110661 0.006111 BFGS: 65 18:49:30 -701.110566 0.009475 BFGS: 66 18:49:31 -701.110449 0.011649 BFGS: 67 18:49:31 -701.110379 0.010878 BFGS: 68 18:49:31 -701.110405 0.007671 BFGS: 69 18:49:31 -701.110529 0.009983 BFGS: 70 18:49:31 -701.110761 0.011948 BFGS: 71 18:49:31 -701.111009 0.008846 BFGS: 72 18:49:32 -701.111114 0.003133 BFGS: 73 18:49:32 -701.111108 0.002511 BFGS: 74 18:49:32 -701.111098 0.002459 BFGS: 75 18:49:33 -701.111094 0.002426 BFGS: 76 18:49:33 -701.111085 0.002342 BFGS: 77 18:49:33 -701.111075 0.002202 BFGS: 78 18:49:34 -701.111061 0.001940 BFGS: 79 18:49:34 -701.111051 0.002572 BFGS: 80 18:49:34 -701.111059 0.003175 BFGS: 81 18:49:34 -701.111100 0.002590 BFGS: 82 18:49:35 -701.111153 0.001054 BFGS: 83 18:49:35 -701.111179 0.000148 BFGS: 84 18:49:36 -701.111182 0.000011 BFGS: 85 18:49:36 -701.111182 0.000002 BFGS: 86 18:49:37 -701.111182 0.000001 BFGS: 87 18:49:37 -701.111182 0.000000 BFGS: 88 18:49:37 -701.111182 0.000000 BFGS: 89 18:49:38 -701.111182 0.000000 BFGS: 90 18:49:39 -701.111182 0.000001 BFGS: 91 18:49:39 -701.111182 0.000000 BFGS: 92 18:49:39 -701.111182 0.000000 BFGS: 93 18:49:40 -701.111182 0.000000 BFGS: 94 18:49:40 -701.111182 0.000000 BFGS: 95 18:49:41 -701.111182 0.000000 BFGS: 96 18:49:41 -701.111182 0.000000 BFGS: 97 18:49:42 -701.111182 0.000000 BFGS: 98 18:49:42 -701.111182 0.000000 BFGS: 99 18:49:42 -701.111182 0.000000 BFGS: 100 18:49:43 -701.111182 0.000000 BFGS: 101 18:49:43 -701.111182 0.000000 BFGS: 102 18:49:43 -701.111182 0.000000 BFGS: 103 18:49:44 -701.111182 0.000000 BFGS: 104 18:49:44 -701.111182 0.000000 BFGS: 105 18:49:44 -701.111182 0.000000 BFGS: 106 18:49:44 -701.111182 0.000000 BFGS: 107 18:49:45 -701.111182 0.000000 BFGS: 108 18:49:45 -701.111182 0.000000 BFGS: 109 18:49:45 -701.111182 0.000000 BFGS: 110 18:49:45 -701.111182 0.000000 BFGS: 111 18:49:46 -701.111182 0.000000 BFGS: 112 18:49:46 -701.111182 0.000000 BFGS: 113 18:49:47 -701.111182 0.000000 BFGS: 114 18:49:48 -701.111182 0.000000 BFGS: 115 18:49:48 -701.111182 0.000000 BFGS: 116 18:49:49 -701.111182 0.000000 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BFGS: 167 18:50:09 -701.111182 0.000000 BFGS: 168 18:50:10 -701.111182 0.000000 BFGS: 169 18:50:11 -701.111182 0.000000 BFGS: 170 18:50:11 -701.111182 0.000000 BFGS: 171 18:50:11 -701.111182 0.000000 BFGS: 172 18:50:12 -701.111182 0.000000 BFGS: 173 18:50:12 -701.111182 0.000000 BFGS: 174 18:50:12 -701.111182 0.000000 BFGS: 175 18:50:13 -701.111182 0.000000 BFGS: 176 18:50:13 -701.111182 0.000000 BFGS: 177 18:50:14 -701.111182 0.000000 BFGS: 178 18:50:14 -701.111182 0.000000 BFGS: 179 18:50:14 -701.111182 0.000000 BFGS: 180 18:50:14 -701.111182 0.000000 BFGS: 181 18:50:15 -701.111182 0.000000 BFGS: 182 18:50:15 -701.111182 0.000000 BFGS: 183 18:50:15 -701.111182 0.000000 BFGS: 184 18:50:15 -701.111182 0.000000 BFGS: 185 18:50:15 -701.111182 0.000000 BFGS: 186 18:50:16 -701.111182 0.000000 BFGS: 187 18:50:16 -701.111182 0.000000 BFGS: 188 18:50:16 -701.111182 0.000001 BFGS: 189 18:50:16 -701.111182 0.000000 BFGS: 190 18:50:17 -701.111182 0.000001 BFGS: 191 18:50:17 -701.111182 0.000000 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-701.111182 0.000002 BFGS: 8609 19:21:55 -701.111182 0.000000 BFGS: 8610 19:21:55 -701.111182 0.000000 BFGS: 8611 19:21:55 -701.111182 0.000000 BFGS: 8612 19:21:55 -701.111182 0.000000 BFGS: 8613 19:21:55 -701.111182 0.000000 BFGS: 8614 19:21:55 -701.111182 0.000000 BFGS: 8615 19:21:56 -701.111182 0.000000 BFGS: 8616 19:21:56 -701.111182 0.000000 BFGS: 8617 19:21:56 -701.111182 0.000000 BFGS: 8618 19:21:56 -701.111182 0.000000 BFGS: 8619 19:21:56 -701.111182 0.000000 BFGS: 8620 19:21:56 -701.111182 0.000000 BFGS: 8621 19:21:57 -701.111182 0.000000 BFGS: 8622 19:21:57 -701.111182 0.000000 BFGS: 8623 19:21:57 -701.111182 0.000000 BFGS: 8624 19:21:58 -701.111182 0.000000 BFGS: 8625 19:21:58 -701.111182 0.000000 BFGS: 8626 19:21:58 -701.111182 0.000000 BFGS: 8627 19:21:59 -701.111182 0.000000 Minimization converged after 8627 steps. Maximum force component: 9.141995354903764e-09 eV/Angstrom Maximum stress component: 6.767614101976126e-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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.64480145e-01 2.50000000e-01] [0.00000000e+00 7.35519855e-01 7.50000000e-01] [5.00000000e-01 7.64480145e-01 2.50000000e-01] [5.00000000e-01 2.35519855e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 2.71729064e-37] [7.50000000e-01 7.50000000e-01 7.37165566e-37] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 4.34396408e-37] [0.00000000e+00 6.57773461e-01 4.60827860e-01] [0.00000000e+00 3.42226539e-01 9.60827860e-01] [1.68578857e-37 6.57773461e-01 3.91721401e-02] [5.98803225e-37 3.42226539e-01 5.39172140e-01] [5.00000000e-01 1.57773461e-01 4.60827860e-01] [5.00000000e-01 8.42226539e-01 9.60827860e-01] [5.00000000e-01 1.57773461e-01 3.91721401e-02] [5.00000000e-01 8.42226539e-01 5.39172140e-01] [0.00000000e+00 9.10380036e-01 3.44359668e-01] [1.48102170e-38 8.96199636e-02 8.44359668e-01] [4.40339983e-37 9.10380036e-01 1.55640332e-01] [0.00000000e+00 8.96199636e-02 6.55640332e-01] [5.00000000e-01 4.10380036e-01 3.44359668e-01] [5.00000000e-01 5.89619964e-01 8.44359668e-01] [5.00000000e-01 4.10380036e-01 1.55640332e-01] [5.00000000e-01 5.89619964e-01 6.55640332e-01] [6.68772597e-01 3.07978783e-01 2.50000000e-01] [3.31227403e-01 6.92021217e-01 7.50000000e-01] [3.31227403e-01 3.07978783e-01 2.50000000e-01] [6.68772597e-01 6.92021217e-01 7.50000000e-01] [1.68772597e-01 8.07978783e-01 2.50000000e-01] [8.31227403e-01 1.92021217e-01 7.50000000e-01] [8.31227403e-01 8.07978783e-01 2.50000000e-01] [1.68772597e-01 1.92021217e-01 7.50000000e-01] [7.58601435e-01 1.87900808e-01 3.39517306e-01] [2.41398565e-01 8.12099192e-01 8.39517306e-01] [2.41398565e-01 1.87900808e-01 1.60482694e-01] [7.58601435e-01 8.12099192e-01 6.60482694e-01] [2.58601435e-01 6.87900808e-01 3.39517306e-01] [7.41398565e-01 3.12099192e-01 8.39517306e-01] [7.41398565e-01 6.87900808e-01 1.60482694e-01] [2.58601435e-01 3.12099192e-01 6.60482694e-01] [2.41398565e-01 8.12099192e-01 6.60482694e-01] [7.58601435e-01 1.87900808e-01 1.60482694e-01] [7.58601435e-01 8.12099192e-01 8.39517306e-01] [2.41398565e-01 1.87900808e-01 3.39517306e-01] [7.41398565e-01 3.12099192e-01 6.60482694e-01] [2.58601435e-01 6.87900808e-01 1.60482694e-01] [2.58601435e-01 3.12099192e-01 8.39517306e-01] [7.41398565e-01 6.87900808e-01 3.39517306e-01] [8.25209959e-01 1.16053140e-01 4.98497198e-01] [1.74790041e-01 8.83946860e-01 9.98497198e-01] [1.74790041e-01 1.16053140e-01 1.50280241e-03] [8.25209959e-01 8.83946860e-01 5.01502802e-01] [3.25209959e-01 6.16053140e-01 4.98497198e-01] [6.74790041e-01 3.83946860e-01 9.98497198e-01] [6.74790041e-01 6.16053140e-01 1.50280241e-03] [3.25209959e-01 3.83946860e-01 5.01502802e-01] [1.74790041e-01 8.83946860e-01 5.01502802e-01] [8.25209959e-01 1.16053140e-01 1.50280241e-03] [8.25209959e-01 8.83946860e-01 9.98497198e-01] [1.74790041e-01 1.16053140e-01 4.98497198e-01] [6.74790041e-01 3.83946860e-01 5.01502802e-01] [3.25209959e-01 6.16053140e-01 1.50280241e-03] [3.25209959e-01 3.83946860e-01 9.98497198e-01] [6.74790041e-01 6.16053140e-01 4.98497198e-01] [5.67887754e-37 8.60367507e-01 2.50000000e-01] [0.00000000e+00 1.39632493e-01 7.50000000e-01] [5.00000000e-01 3.60367507e-01 2.50000000e-01] [5.00000000e-01 6.39632493e-01 7.50000000e-01] [0.00000000e+00 9.20466185e-01 4.59272442e-01] [2.17174236e-37 7.95338151e-02 9.59272442e-01] [8.98026535e-38 9.20466185e-01 4.07275578e-02] [6.38808382e-37 7.95338151e-02 5.40727558e-01] [5.00000000e-01 4.20466185e-01 4.59272442e-01] [5.00000000e-01 5.79533815e-01 9.59272442e-01] [5.00000000e-01 4.20466185e-01 4.07275578e-02] [5.00000000e-01 5.79533815e-01 5.40727558e-01] [7.95215469e-01 2.38866635e-01 2.50000000e-01] [2.04784531e-01 7.61133365e-01 7.50000000e-01] [2.04784531e-01 2.38866635e-01 2.50000000e-01] [7.95215469e-01 7.61133365e-01 7.50000000e-01] [2.95215469e-01 7.38866635e-01 2.50000000e-01] [7.04784531e-01 2.61133365e-01 7.50000000e-01] [7.04784531e-01 7.38866635e-01 2.50000000e-01] [2.95215469e-01 2.61133365e-01 7.50000000e-01] [7.07040328e-01 1.76290271e-01 4.49121352e-01] [2.92959672e-01 8.23709729e-01 9.49121352e-01] [2.92959672e-01 1.76290271e-01 5.08786483e-02] [7.07040328e-01 8.23709729e-01 5.50878648e-01] [2.07040328e-01 6.76290271e-01 4.49121352e-01] [7.92959672e-01 3.23709729e-01 9.49121352e-01] [7.92959672e-01 6.76290271e-01 5.08786483e-02] [2.07040328e-01 3.23709729e-01 5.50878648e-01] [2.92959672e-01 8.23709729e-01 5.50878648e-01] [7.07040328e-01 1.76290271e-01 5.08786483e-02] [7.07040328e-01 8.23709729e-01 9.49121352e-01] [2.92959672e-01 1.76290271e-01 4.49121352e-01] [7.92959672e-01 3.23709729e-01 5.50878648e-01] [2.07040328e-01 6.76290271e-01 5.08786483e-02] [2.07040328e-01 3.23709729e-01 9.49121352e-01] [7.92959672e-01 6.76290271e-01 4.49121352e-01]] cellpar = Cell([[7.551393196172323, 2.1830852693632266e-37, 0.0], [-1.2213996069074296e-36, 18.931743486631916, 0.0], [0.0, 0.0, 14.069600663657656]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.45708478e-47 -3.80849139e-10 0.00000000e+00] [-2.45708478e-47 3.80849139e-10 0.00000000e+00] [ 2.45708478e-47 -3.80849139e-10 -5.81905045e-24] [ 1.86156215e-31 3.80849139e-10 5.81905045e-24] [ 9.75994695e-25 3.91499279e-24 -3.63690653e-25] [ 3.90397878e-25 -1.95749640e-24 3.63690653e-25] [ 3.90397878e-25 1.12862863e-62 -1.81845326e-25] [ 6.83196287e-25 1.97510011e-62 0.00000000e+00] [ 1.95198939e-25 -3.91499279e-24 -9.09226632e-26] [-3.90397878e-25 1.95749640e-24 -3.63690653e-25] [ 5.85596817e-25 1.69294295e-62 -9.09226632e-26] [-2.92798409e-25 -8.46471474e-63 -9.09226632e-25] [ 1.49198896e-46 -2.31258895e-09 -6.86477847e-11] [-1.49198896e-46 2.31258895e-09 -6.86477847e-11] [ 1.49198896e-46 -2.31258895e-09 6.86477847e-11] [-1.49198896e-46 2.31258895e-09 6.86477847e-11] [ 1.49198896e-46 -2.31258895e-09 -6.86477847e-11] [-1.49198896e-46 2.31258895e-09 -6.86477847e-11] [ 1.49198896e-46 -2.31258895e-09 6.86477847e-11] [-1.49198896e-46 2.31258895e-09 6.86477847e-11] [-1.46345137e-46 2.26835557e-09 1.06598009e-09] [ 1.46345137e-46 -2.26835557e-09 1.06598009e-09] [-1.46345137e-46 2.26835557e-09 -1.06598009e-09] [-4.65390537e-32 -2.26835557e-09 -1.06598009e-09] [-1.46345137e-46 2.26835557e-09 1.06598009e-09] [ 1.46345137e-46 -2.26835557e-09 1.06598009e-09] [-1.46345137e-46 2.26835557e-09 -1.06598009e-09] [ 1.46345137e-46 -2.26835557e-09 -1.06598009e-09] [-1.47105277e-09 2.73875538e-09 5.81905045e-24] [ 1.47105277e-09 -2.73875538e-09 -5.81905045e-24] [ 1.47105277e-09 2.73875538e-09 -5.81905045e-24] [-1.47105277e-09 -2.73875538e-09 5.81905045e-24] [-1.47105277e-09 2.73875538e-09 0.00000000e+00] [ 1.47105277e-09 -2.73875538e-09 0.00000000e+00] [ 1.47105277e-09 2.73875538e-09 0.00000000e+00] [-1.47105277e-09 -2.73875538e-09 0.00000000e+00] [ 8.75959738e-11 -1.54518385e-09 8.06553796e-10] [-8.75959738e-11 1.54518385e-09 8.06553796e-10] [-8.75959738e-11 -1.54518385e-09 -8.06553796e-10] [ 8.75959738e-11 1.54518385e-09 -8.06553796e-10] [ 8.75959738e-11 -1.54518385e-09 8.06553796e-10] [-8.75959738e-11 1.54518385e-09 8.06553796e-10] [-8.75959738e-11 -1.54518385e-09 -8.06553796e-10] [ 8.75959738e-11 1.54518385e-09 -8.06553796e-10] [-8.75959738e-11 1.54518385e-09 -8.06553796e-10] [ 8.75959738e-11 -1.54518385e-09 -8.06553796e-10] [ 8.75959738e-11 1.54518385e-09 8.06553796e-10] [-8.75959738e-11 -1.54518385e-09 8.06553796e-10] [-8.75959738e-11 1.54518385e-09 -8.06553796e-10] [ 8.75959738e-11 -1.54518385e-09 -8.06553796e-10] [ 8.75959738e-11 1.54518385e-09 8.06553796e-10] [-8.75959738e-11 -1.54518385e-09 8.06553796e-10] [ 1.90672572e-09 -3.54696660e-09 8.52207630e-10] [-1.90672572e-09 3.54696660e-09 8.52207630e-10] [-1.90672572e-09 -3.54696660e-09 -8.52207630e-10] [ 1.90672572e-09 3.54696660e-09 -8.52207630e-10] [ 1.90672572e-09 -3.54696660e-09 8.52207630e-10] [-1.90672572e-09 3.54696660e-09 8.52207630e-10] [-1.90672572e-09 -3.54696660e-09 -8.52207630e-10] [ 1.90672572e-09 3.54696660e-09 -8.52207630e-10] [-1.90672572e-09 3.54696660e-09 -8.52207630e-10] [ 1.90672572e-09 -3.54696660e-09 -8.52207630e-10] [ 1.90672572e-09 3.54696660e-09 8.52207630e-10] [-1.90672572e-09 -3.54696660e-09 8.52207630e-10] [-1.90672572e-09 3.54696660e-09 -8.52207630e-10] [ 1.90672572e-09 -3.54696660e-09 -8.52207630e-10] [ 1.90672572e-09 3.54696660e-09 8.52207630e-10] [-1.90672572e-09 -3.54696660e-09 8.52207630e-10] [ 5.89804607e-46 -9.14199535e-09 1.16381009e-23] [-5.89804607e-46 9.14199535e-09 -1.16381009e-23] [ 5.89804607e-46 -9.14199535e-09 -1.16381009e-23] [-5.89804607e-46 9.14199535e-09 1.16381009e-23] [ 2.59520599e-46 -4.02257982e-09 1.11986747e-09] [-2.59520599e-46 4.02257982e-09 1.11986747e-09] [ 2.59520599e-46 -4.02257982e-09 -1.11986747e-09] [-2.59520599e-46 4.02257982e-09 -1.11986747e-09] [ 2.59520599e-46 -4.02257982e-09 1.11986747e-09] [-2.59520599e-46 4.02257982e-09 1.11986747e-09] [ 2.59520599e-46 -4.02257982e-09 -1.11986747e-09] [-2.59520599e-46 4.02257982e-09 -1.11986747e-09] [-3.49612466e-10 7.81554332e-10 2.32762018e-23] [ 3.49612466e-10 -7.81554332e-10 -2.32762018e-23] [ 3.49612466e-10 7.81554332e-10 0.00000000e+00] [-3.49612466e-10 -7.81554332e-10 0.00000000e+00] [-3.49612466e-10 7.81554332e-10 1.16381009e-23] [ 3.49612466e-10 -7.81554332e-10 -1.16381009e-23] [ 3.49612466e-10 7.81554332e-10 -1.16381009e-23] [-3.49612466e-10 -7.81554332e-10 1.16381009e-23] [-6.09623224e-10 7.50893513e-09 -2.57044712e-10] [ 6.09623224e-10 -7.50893513e-09 -2.57044712e-10] [ 6.09623224e-10 7.50893513e-09 2.57044712e-10] [-6.09623224e-10 -7.50893513e-09 2.57044712e-10] [-6.09623224e-10 7.50893513e-09 -2.57044712e-10] [ 6.09623224e-10 -7.50893513e-09 -2.57044712e-10] [ 6.09623224e-10 7.50893513e-09 2.57044712e-10] [-6.09623224e-10 -7.50893513e-09 2.57044712e-10] [ 6.09623224e-10 -7.50893513e-09 2.57044712e-10] [-6.09623224e-10 7.50893513e-09 2.57044712e-10] [-6.09623224e-10 -7.50893513e-09 -2.57044712e-10] [ 6.09623224e-10 7.50893513e-09 -2.57044712e-10] [ 6.09623224e-10 -7.50893513e-09 2.57044712e-10] [-6.09623224e-10 7.50893513e-09 2.57044712e-10] [-6.09623224e-10 -7.50893513e-09 -2.57044712e-10] [ 6.09623224e-10 7.50893513e-09 -2.57044712e-10]] stress = [ 6.76761410e-11 5.66969852e-11 5.81766580e-11 0.00000000e+00 0.00000000e+00 -1.76576424e-31] energy per atom = -6.395763585670049 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0