element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:22:41 -526.663850 1.652224 BFGS: 1 15:22:42 -528.848533 1.575473 BFGS: 2 15:22:44 -530.120981 1.528906 BFGS: 3 15:22:45 -531.203729 1.495911 BFGS: 4 15:22:46 -532.230784 1.467128 BFGS: 5 15:22:47 -533.233613 1.439817 BFGS: 6 15:22:49 -534.212469 1.413525 BFGS: 7 15:22:52 -535.159839 1.388277 BFGS: 8 15:22:55 -536.065970 1.364172 BFGS: 9 15:22:57 -536.921382 1.341257 BFGS: 10 15:23:02 -537.718008 1.319498 BFGS: 11 15:23:03 -538.449271 1.298793 BFGS: 12 15:23:06 -539.109199 1.279022 BFGS: 13 15:23:09 -539.691144 1.260108 BFGS: 14 15:23:11 -540.187513 1.242066 BFGS: 15 15:23:13 -540.592275 1.224965 BFGS: 16 15:23:15 -540.906162 1.208828 BFGS: 17 15:23:17 -541.140782 1.193529 BFGS: 18 15:23:19 -541.316922 1.178801 BFGS: 19 15:23:21 -541.457518 1.164353 BFGS: 20 15:23:22 -541.580748 1.149975 BFGS: 21 15:23:24 -541.697680 1.135560 BFGS: 22 15:23:25 -541.813841 1.121073 BFGS: 23 15:23:27 -541.931595 1.106511 BFGS: 24 15:23:28 -542.051776 1.091879 BFGS: 25 15:23:29 -542.174532 1.077189 BFGS: 26 15:23:30 -542.299716 1.062450 BFGS: 27 15:23:32 -542.427072 1.047673 BFGS: 28 15:23:34 -542.556302 1.032864 BFGS: 29 15:23:35 -542.687109 1.018032 BFGS: 30 15:23:37 -542.819202 1.003182 BFGS: 31 15:23:39 -542.952308 0.988321 BFGS: 32 15:23:41 -543.086167 0.973453 BFGS: 33 15:23:42 -543.220534 0.958584 BFGS: 34 15:23:44 -543.355178 0.943717 BFGS: 35 15:23:48 -543.489882 0.928858 BFGS: 36 15:23:50 -543.624443 0.914010 BFGS: 37 15:23:52 -543.758669 0.899176 BFGS: 38 15:23:55 -543.892381 0.884361 BFGS: 39 15:23:56 -544.025413 0.869567 BFGS: 40 15:23:59 -544.157608 0.854797 BFGS: 41 15:24:02 -544.288824 0.840053 BFGS: 42 15:24:03 -544.418928 0.825340 BFGS: 43 15:24:05 -544.547797 0.810658 BFGS: 44 15:24:06 -544.675320 0.796010 BFGS: 45 15:24:07 -544.801394 0.781398 BFGS: 46 15:24:09 -544.925928 0.766823 BFGS: 47 15:24:09 -545.048838 0.752288 BFGS: 48 15:24:11 -545.170046 0.737794 BFGS: 49 15:24:12 -545.289486 0.723342 BFGS: 50 15:24:14 -545.407095 0.708933 BFGS: 51 15:24:16 -545.522821 0.694569 BFGS: 52 15:24:18 -545.636612 0.680250 BFGS: 53 15:24:20 -545.748428 0.665978 BFGS: 54 15:24:22 -545.858228 0.651753 BFGS: 55 15:24:24 -545.965980 0.637575 BFGS: 56 15:24:25 -546.071655 0.623446 BFGS: 57 15:24:27 -546.175226 0.609366 BFGS: 58 15:24:28 -546.276671 0.595336 BFGS: 59 15:24:29 -546.375971 0.581355 BFGS: 60 15:24:30 -546.473110 0.567425 BFGS: 61 15:24:31 -546.568073 0.553545 BFGS: 62 15:24:33 -546.660849 0.539716 BFGS: 63 15:24:35 -546.751428 0.525938 BFGS: 64 15:24:36 -546.839802 0.512211 BFGS: 65 15:24:38 -546.925966 0.498536 BFGS: 66 15:24:39 -547.009913 0.484913 BFGS: 67 15:24:42 -547.091641 0.471341 BFGS: 68 15:24:44 -547.171148 0.457821 BFGS: 69 15:24:46 -547.248431 0.444353 BFGS: 70 15:24:47 -547.323491 0.430937 BFGS: 71 15:24:49 -547.396328 0.417573 BFGS: 72 15:24:50 -547.466943 0.404261 BFGS: 73 15:24:53 -547.535338 0.391000 BFGS: 74 15:24:55 -547.601516 0.377792 BFGS: 75 15:24:56 -547.665478 0.364636 BFGS: 76 15:24:57 -547.727230 0.351532 BFGS: 77 15:25:00 -547.786775 0.338479 BFGS: 78 15:25:03 -547.844116 0.325479 BFGS: 79 15:25:06 -547.899259 0.312530 BFGS: 80 15:25:08 -547.952208 0.299633 BFGS: 81 15:25:10 -548.002968 0.286788 BFGS: 82 15:25:11 -548.051545 0.273995 BFGS: 83 15:25:13 -548.097944 0.261253 BFGS: 84 15:25:13 -548.142171 0.248562 BFGS: 85 15:25:15 -548.184231 0.235923 BFGS: 86 15:25:16 -548.224131 0.223336 BFGS: 87 15:25:18 -548.261876 0.210799 BFGS: 88 15:25:20 -548.297473 0.198314 BFGS: 89 15:25:22 -548.330928 0.185880 BFGS: 90 15:25:23 -548.362247 0.173497 BFGS: 91 15:25:25 -548.391436 0.161165 BFGS: 92 15:25:27 -548.418502 0.148883 BFGS: 93 15:25:28 -548.443452 0.136653 BFGS: 94 15:25:29 -548.466290 0.124472 BFGS: 95 15:25:30 -548.487025 0.112343 BFGS: 96 15:25:31 -548.505662 0.100264 BFGS: 97 15:25:33 -548.522206 0.088235 BFGS: 98 15:25:34 -548.536665 0.076257 BFGS: 99 15:25:34 -548.549044 0.064329 BFGS: 100 15:25:35 -548.559349 0.052451 BFGS: 101 15:25:36 -548.567585 0.040623 BFGS: 102 15:25:37 -548.573756 0.028845 BFGS: 103 15:25:38 -548.577868 0.017117 BFGS: 104 15:25:39 -548.579921 0.005439 BFGS: 105 15:25:40 -548.580176 0.001231 BFGS: 106 15:25:41 -548.580176 0.001101 BFGS: 107 15:25:41 -548.580180 0.000151 BFGS: 108 15:25:42 -548.580180 0.000108 BFGS: 109 15:25:43 -548.580180 0.000042 BFGS: 110 15:25:44 -548.580180 0.000026 BFGS: 111 15:25:45 -548.580180 0.000013 BFGS: 112 15:25:47 -548.580180 0.000004 BFGS: 113 15:25:47 -548.580180 0.000000 BFGS: 114 15:25:49 -548.580180 0.000000 BFGS: 115 15:25:50 -548.580180 0.000000 Minimization converged after 115 steps. Maximum force component: 5.242932345217448e-09 eV/Angstrom Maximum stress component: 1.1239615919568973e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', '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 = [[5.13142158e-33 0.00000000e+00 4.27683188e-35] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.84451956e-33] [5.00000000e-01 1.40492121e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.04614336e-01 9.04614336e-01 9.04614336e-01] [9.53856643e-02 5.95385664e-01 4.04614336e-01] [5.95385664e-01 4.04614336e-01 9.53856643e-02] [4.04614336e-01 9.53856643e-02 5.95385664e-01] [6.54614336e-01 1.54614336e-01 8.45385664e-01] [3.45385664e-01 3.45385664e-01 3.45385664e-01] [1.54614336e-01 8.45385664e-01 6.54614336e-01] [8.45385664e-01 6.54614336e-01 1.54614336e-01] [1.54614336e-01 6.54614336e-01 8.45385664e-01] [6.54614336e-01 8.45385664e-01 1.54614336e-01] [8.45385664e-01 1.54614336e-01 6.54614336e-01] [5.95385664e-01 9.53856643e-02 4.04614336e-01] [9.53856643e-02 4.04614336e-01 5.95385664e-01] [4.04614336e-01 5.95385664e-01 9.53856643e-02] [9.04614336e-01 4.04614336e-01 4.04614336e-01] [9.53856643e-02 9.53856643e-02 9.04614336e-01] [5.95385664e-01 9.04614336e-01 5.95385664e-01] [6.54614336e-01 6.54614336e-01 3.45385664e-01] [3.45385664e-01 8.45385664e-01 8.45385664e-01] [1.54614336e-01 3.45385664e-01 1.54614336e-01] [1.54614336e-01 1.54614336e-01 3.45385664e-01] [6.54614336e-01 3.45385664e-01 6.54614336e-01] [5.95385664e-01 5.95385664e-01 9.04614336e-01] [9.53856643e-02 9.04614336e-01 9.53856643e-02] [4.04614336e-01 9.04614336e-01 4.04614336e-01] [9.04614336e-01 9.53856643e-02 9.53856643e-02] [8.45385664e-01 3.45385664e-01 8.45385664e-01] [3.45385664e-01 6.54614336e-01 6.54614336e-01] [3.45385664e-01 1.54614336e-01 1.54614336e-01] [9.04614336e-01 5.95385664e-01 5.95385664e-01] [4.04614336e-01 4.04614336e-01 9.04614336e-01] [8.45385664e-01 8.45385664e-01 3.45385664e-01] [4.39527827e-01 4.39527827e-01 2.56785271e-01] [5.60472173e-01 6.04721726e-02 7.56785271e-01] [6.04721726e-02 9.39527827e-01 7.43214729e-01] [9.39527827e-01 5.60472173e-01 2.43214729e-01] [2.56785271e-01 4.39527827e-01 4.39527827e-01] [7.56785271e-01 5.60472173e-01 6.04721726e-02] [7.43214729e-01 6.04721726e-02 9.39527827e-01] [2.43214729e-01 9.39527827e-01 5.60472173e-01] [4.39527827e-01 2.56785271e-01 4.39527827e-01] [6.04721726e-02 7.56785271e-01 5.60472173e-01] [9.39527827e-01 7.43214729e-01 6.04721726e-02] [5.60472173e-01 2.43214729e-01 9.39527827e-01] [1.89527827e-01 6.89527827e-01 4.93214729e-01] [8.10472173e-01 8.10472173e-01 9.93214729e-01] [6.89527827e-01 3.10472173e-01 6.78527145e-03] [3.10472173e-01 1.89527827e-01 5.06785271e-01] [1.89527827e-01 5.06785271e-01 3.10472173e-01] [3.10472173e-01 6.78527145e-03 6.89527827e-01] [8.10472173e-01 9.93214729e-01 8.10472173e-01] [6.89527827e-01 4.93214729e-01 1.89527827e-01] [6.78527145e-03 6.89527827e-01 3.10472173e-01] [5.06785271e-01 3.10472173e-01 1.89527827e-01] [4.93214729e-01 1.89527827e-01 6.89527827e-01] [9.93214729e-01 8.10472173e-01 8.10472173e-01] [6.89527827e-01 1.89527827e-01 4.93214729e-01] [1.89527827e-01 3.10472173e-01 5.06785271e-01] [3.10472173e-01 6.89527827e-01 6.78527145e-03] [4.93214729e-01 6.89527827e-01 1.89527827e-01] [5.06785271e-01 1.89527827e-01 3.10472173e-01] [6.78527145e-03 3.10472173e-01 6.89527827e-01] [1.89527827e-01 4.93214729e-01 6.89527827e-01] [3.10472173e-01 5.06785271e-01 1.89527827e-01] [6.89527827e-01 6.78527145e-03 3.10472173e-01] [6.04721726e-02 5.60472173e-01 7.56785271e-01] [5.60472173e-01 9.39527827e-01 2.43214729e-01] [9.39527827e-01 6.04721726e-02 7.43214729e-01] [6.04721726e-02 7.43214729e-01 9.39527827e-01] [9.39527827e-01 2.43214729e-01 5.60472173e-01] [5.60472173e-01 7.56785271e-01 6.04721726e-02] [2.43214729e-01 5.60472173e-01 9.39527827e-01] [7.43214729e-01 9.39527827e-01 6.04721726e-02] [7.56785271e-01 6.04721726e-02 5.60472173e-01] [4.39527827e-01 9.39527827e-01 7.56785271e-01] [5.60472173e-01 5.60472173e-01 2.56785271e-01] [6.04721726e-02 4.39527827e-01 2.43214729e-01] [2.56785271e-01 9.39527827e-01 9.39527827e-01] [7.43214729e-01 5.60472173e-01 4.39527827e-01] [2.43214729e-01 4.39527827e-01 6.04721726e-02] [4.39527827e-01 7.56785271e-01 9.39527827e-01] [6.04721726e-02 2.56785271e-01 6.04721726e-02] [5.60472173e-01 7.43214729e-01 4.39527827e-01] [1.89527827e-01 1.89527827e-01 9.93214729e-01] [8.10472173e-01 3.10472173e-01 4.93214729e-01] [6.89527827e-01 8.10472173e-01 5.06785271e-01] [1.89527827e-01 6.78527145e-03 8.10472173e-01] [8.10472173e-01 4.93214729e-01 3.10472173e-01] [6.89527827e-01 9.93214729e-01 6.89527827e-01] [6.78527145e-03 1.89527827e-01 8.10472173e-01] [5.06785271e-01 8.10472173e-01 6.89527827e-01] [9.93214729e-01 3.10472173e-01 3.10472173e-01] [6.89527827e-01 6.89527827e-01 9.93214729e-01] [1.89527827e-01 8.10472173e-01 6.78527145e-03] [5.06785271e-01 6.89527827e-01 8.10472173e-01] [6.78527145e-03 8.10472173e-01 1.89527827e-01] [1.89527827e-01 9.93214729e-01 1.89527827e-01] [6.89527827e-01 5.06785271e-01 8.10472173e-01] [6.04721726e-02 6.04721726e-02 2.56785271e-01] [5.60472173e-01 4.39527827e-01 7.43214729e-01] [6.04721726e-02 2.43214729e-01 4.39527827e-01] [5.60472173e-01 2.56785271e-01 5.60472173e-01] [2.43214729e-01 6.04721726e-02 4.39527827e-01] [7.43214729e-01 4.39527827e-01 5.60472173e-01] [9.39527827e-01 4.39527827e-01 7.56785271e-01] [4.39527827e-01 5.60472173e-01 7.43214729e-01] [7.56785271e-01 4.39527827e-01 9.39527827e-01] [2.56785271e-01 5.60472173e-01 5.60472173e-01] [9.39527827e-01 2.56785271e-01 9.39527827e-01] [4.39527827e-01 7.43214729e-01 5.60472173e-01] [3.10472173e-01 8.10472173e-01 4.93214729e-01] [8.10472173e-01 1.89527827e-01 6.78527145e-03] [8.10472173e-01 6.78527145e-03 1.89527827e-01] [3.10472173e-01 9.93214729e-01 3.10472173e-01] [9.93214729e-01 1.89527827e-01 1.89527827e-01] [4.93214729e-01 8.10472173e-01 3.10472173e-01] [8.10472173e-01 6.89527827e-01 5.06785271e-01] [9.93214729e-01 6.89527827e-01 6.89527827e-01] [8.10472173e-01 5.06785271e-01 6.89527827e-01] [4.39527827e-01 6.04721726e-02 2.43214729e-01] [4.39527827e-01 2.43214729e-01 6.04721726e-02] [2.56785271e-01 6.04721726e-02 6.04721726e-02] [9.39527827e-01 9.39527827e-01 2.56785271e-01] [7.56785271e-01 9.39527827e-01 4.39527827e-01] [9.39527827e-01 7.56785271e-01 4.39527827e-01] [3.10472173e-01 3.10472173e-01 9.93214729e-01] [3.10472173e-01 4.93214729e-01 8.10472173e-01] [4.93214729e-01 3.10472173e-01 8.10472173e-01]] cellpar = Cell([[15.29863603146739, 1.6488050541008225e-32, 6.33229801274857e-33], [6.96153394446369e-33, 15.29863603146739, -6.087360799205021e-18], [-2.1188775479542337e-31, -6.0873607992049555e-18, 15.29863603146739]]) forces = [[-1.25713499e-31 -7.54280992e-31 9.42851240e-32] [ 3.14283747e-31 -2.51426997e-31 -1.88570248e-31] [-5.97139118e-31 2.51426997e-31 -3.77140496e-31] [ 3.77140496e-31 4.06461827e-64 1.56103198e-64] [-4.71425620e-32 2.51426997e-31 3.14283747e-31] [ 4.24283058e-31 1.24142080e-30 2.59284091e-31] [-3.45712121e-31 7.85709366e-31 1.57141873e-32] [ 4.87139807e-31 -2.51426997e-31 1.41427686e-31] [ 4.25251931e-09 4.25251931e-09 4.25251931e-09] [-4.25251931e-09 -4.25251931e-09 4.25251931e-09] [-4.25251931e-09 4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 -4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 4.25251931e-09 -4.25251931e-09] [-4.25251931e-09 -4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 -4.25251931e-09 4.25251931e-09] [-4.25251931e-09 4.25251931e-09 4.25251931e-09] [ 4.25251931e-09 4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 -4.25251931e-09 4.25251931e-09] [-4.25251931e-09 4.25251931e-09 4.25251931e-09] [-4.25251931e-09 -4.25251931e-09 4.25251931e-09] [-4.25251931e-09 4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 -4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 4.25251931e-09 4.25251931e-09] [-4.25251931e-09 -4.25251931e-09 4.25251931e-09] [-4.25251931e-09 4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 4.25251931e-09 -4.25251931e-09] [-4.25251931e-09 -4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 -4.25251931e-09 4.25251931e-09] [ 4.25251931e-09 4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 -4.25251931e-09 4.25251931e-09] [-4.25251931e-09 -4.25251931e-09 4.25251931e-09] [-4.25251931e-09 4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 4.25251931e-09 4.25251931e-09] [ 4.25251931e-09 -4.25251931e-09 -4.25251931e-09] [-4.25251931e-09 -4.25251931e-09 -4.25251931e-09] [-4.25251931e-09 4.25251931e-09 4.25251931e-09] [-4.25251931e-09 4.25251931e-09 4.25251931e-09] [ 4.25251931e-09 -4.25251931e-09 -4.25251931e-09] [ 4.25251931e-09 4.25251931e-09 4.25251931e-09] [-4.25251931e-09 -4.25251931e-09 -4.25251931e-09] [ 5.24293235e-09 5.24293235e-09 2.37051709e-09] [-5.24293235e-09 -5.24293235e-09 2.37051709e-09] [-5.24293235e-09 5.24293235e-09 -2.37051709e-09] [ 5.24293235e-09 -5.24293235e-09 -2.37051709e-09] [ 2.37051709e-09 5.24293235e-09 5.24293235e-09] [ 2.37051709e-09 -5.24293235e-09 -5.24293235e-09] [-2.37051709e-09 -5.24293235e-09 5.24293235e-09] [-2.37051709e-09 5.24293235e-09 -5.24293235e-09] [ 5.24293235e-09 2.37051709e-09 5.24293235e-09] [-5.24293235e-09 2.37051709e-09 -5.24293235e-09] [ 5.24293235e-09 -2.37051709e-09 -5.24293235e-09] [-5.24293235e-09 -2.37051709e-09 5.24293235e-09] [ 5.24293235e-09 5.24293235e-09 -2.37051709e-09] [-5.24293235e-09 -5.24293235e-09 -2.37051709e-09] [ 5.24293235e-09 -5.24293235e-09 2.37051709e-09] [-5.24293235e-09 5.24293235e-09 2.37051709e-09] [ 5.24293235e-09 2.37051709e-09 -5.24293235e-09] [-5.24293235e-09 2.37051709e-09 5.24293235e-09] [-5.24293235e-09 -2.37051709e-09 -5.24293235e-09] [ 5.24293235e-09 -2.37051709e-09 5.24293235e-09] [ 2.37051709e-09 5.24293235e-09 -5.24293235e-09] [ 2.37051709e-09 -5.24293235e-09 5.24293235e-09] [-2.37051709e-09 5.24293235e-09 5.24293235e-09] [-2.37051709e-09 -5.24293235e-09 -5.24293235e-09] [ 5.24293235e-09 5.24293235e-09 -2.37051709e-09] [ 5.24293235e-09 -5.24293235e-09 2.37051709e-09] [-5.24293235e-09 5.24293235e-09 2.37051709e-09] [-2.37051709e-09 5.24293235e-09 5.24293235e-09] [ 2.37051709e-09 5.24293235e-09 -5.24293235e-09] [ 2.37051709e-09 -5.24293235e-09 5.24293235e-09] [ 5.24293235e-09 -2.37051709e-09 5.24293235e-09] [-5.24293235e-09 2.37051709e-09 5.24293235e-09] [ 5.24293235e-09 2.37051709e-09 -5.24293235e-09] [-5.24293235e-09 -5.24293235e-09 2.37051709e-09] [-5.24293235e-09 5.24293235e-09 -2.37051709e-09] [ 5.24293235e-09 -5.24293235e-09 -2.37051709e-09] [-5.24293235e-09 -2.37051709e-09 5.24293235e-09] [ 5.24293235e-09 -2.37051709e-09 -5.24293235e-09] [-5.24293235e-09 2.37051709e-09 -5.24293235e-09] [-2.37051709e-09 -5.24293235e-09 5.24293235e-09] [-2.37051709e-09 5.24293235e-09 -5.24293235e-09] [ 2.37051709e-09 -5.24293235e-09 -5.24293235e-09] [ 5.24293235e-09 5.24293235e-09 2.37051709e-09] [-5.24293235e-09 -5.24293235e-09 2.37051709e-09] [-5.24293235e-09 5.24293235e-09 -2.37051709e-09] [ 2.37051709e-09 5.24293235e-09 5.24293235e-09] [-2.37051709e-09 -5.24293235e-09 5.24293235e-09] [-2.37051709e-09 5.24293235e-09 -5.24293235e-09] [ 5.24293235e-09 2.37051709e-09 5.24293235e-09] [-5.24293235e-09 2.37051709e-09 -5.24293235e-09] [-5.24293235e-09 -2.37051709e-09 5.24293235e-09] [ 5.24293235e-09 5.24293235e-09 -2.37051709e-09] [-5.24293235e-09 -5.24293235e-09 -2.37051709e-09] [ 5.24293235e-09 -5.24293235e-09 2.37051709e-09] [ 5.24293235e-09 2.37051709e-09 -5.24293235e-09] [-5.24293235e-09 -2.37051709e-09 -5.24293235e-09] [ 5.24293235e-09 -2.37051709e-09 5.24293235e-09] [ 2.37051709e-09 5.24293235e-09 -5.24293235e-09] [ 2.37051709e-09 -5.24293235e-09 5.24293235e-09] [-2.37051709e-09 -5.24293235e-09 -5.24293235e-09] [ 5.24293235e-09 5.24293235e-09 -2.37051709e-09] [ 5.24293235e-09 -5.24293235e-09 2.37051709e-09] [ 2.37051709e-09 5.24293235e-09 -5.24293235e-09] [ 2.37051709e-09 -5.24293235e-09 5.24293235e-09] [ 5.24293235e-09 -2.37051709e-09 5.24293235e-09] [ 5.24293235e-09 2.37051709e-09 -5.24293235e-09] [-5.24293235e-09 -5.24293235e-09 2.37051709e-09] [-5.24293235e-09 5.24293235e-09 -2.37051709e-09] [-5.24293235e-09 -2.37051709e-09 5.24293235e-09] [-5.24293235e-09 2.37051709e-09 -5.24293235e-09] [-2.37051709e-09 -5.24293235e-09 5.24293235e-09] [-2.37051709e-09 5.24293235e-09 -5.24293235e-09] [ 5.24293235e-09 5.24293235e-09 2.37051709e-09] [ 5.24293235e-09 -5.24293235e-09 -2.37051709e-09] [ 2.37051709e-09 5.24293235e-09 5.24293235e-09] [ 2.37051709e-09 -5.24293235e-09 -5.24293235e-09] [ 5.24293235e-09 2.37051709e-09 5.24293235e-09] [ 5.24293235e-09 -2.37051709e-09 -5.24293235e-09] [-5.24293235e-09 -5.24293235e-09 -2.37051709e-09] [-5.24293235e-09 5.24293235e-09 2.37051709e-09] [-5.24293235e-09 2.37051709e-09 5.24293235e-09] [-5.24293235e-09 -2.37051709e-09 -5.24293235e-09] [-2.37051709e-09 5.24293235e-09 5.24293235e-09] [-2.37051709e-09 -5.24293235e-09 -5.24293235e-09] [-5.24293235e-09 5.24293235e-09 2.37051709e-09] [-2.37051709e-09 5.24293235e-09 5.24293235e-09] [-5.24293235e-09 2.37051709e-09 5.24293235e-09] [ 5.24293235e-09 -5.24293235e-09 -2.37051709e-09] [ 5.24293235e-09 -2.37051709e-09 -5.24293235e-09] [ 2.37051709e-09 -5.24293235e-09 -5.24293235e-09] [ 5.24293235e-09 5.24293235e-09 2.37051709e-09] [ 2.37051709e-09 5.24293235e-09 5.24293235e-09] [ 5.24293235e-09 2.37051709e-09 5.24293235e-09] [-5.24293235e-09 -5.24293235e-09 -2.37051709e-09] [-5.24293235e-09 -2.37051709e-09 -5.24293235e-09] [-2.37051709e-09 -5.24293235e-09 -5.24293235e-09]] stress = [ 1.12396159e-10 1.12396159e-10 1.12396159e-10 -1.68391460e-26 -1.61311837e-58 -1.51763676e-59] energy per atom = -4.033677794817188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0