element(s): ['O', 'V'] AFLOW prototype label: A5B3_mC32_15_e2f_cf Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.5124', '0.46665842', '0.99049694', '140.7383', '0.52397864', '0.69845723', '0.011298779', '0.11570592', '0.61485696', '0.50538381', '0.99102232', '0.083605883', '0.71768165', '0.66289731'] Parameter values for parameter set 1: ['10.1963', '0.5074684', '0.97349038', '138.8868', '0.55560729', '0.27787167', '0.095953827', '0.83462379', '0.38600498', '0.59811982', '0.056524622', '0.34253976', '0.74753915', '0.22288388'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0. 0.22602136 0.25 ] [0.16724869 0.26129878 0.21879146] [0.12616536 0.75538381 0.2613084 ] [0. 0. 0. ] [0.82929143 0.46768165 0.99568554]] spacegroup = 15 cell = [[14.3243, 0, 0], [0, 4.9057, 0], [-5.1029952588339, 0, 4.8360489698016]] ========================================= Step Time Energy fmax BFGS: 0 16:53:27 -204.008448 2.758853 BFGS: 1 16:53:28 -204.971379 2.386145 BFGS: 2 16:53:28 -206.030575 1.537305 BFGS: 3 16:53:29 -206.635904 2.932937 BFGS: 4 16:53:29 -207.222820 2.035499 BFGS: 5 16:53:30 -207.826615 1.621334 BFGS: 6 16:53:31 -208.447418 1.501465 BFGS: 7 16:53:31 -209.027576 1.342149 BFGS: 8 16:53:32 -209.563325 1.269878 BFGS: 9 16:53:32 -210.048498 1.531425 BFGS: 10 16:53:33 -210.415675 1.381664 BFGS: 11 16:53:34 -210.623110 1.122278 BFGS: 12 16:53:34 -210.956183 1.102414 BFGS: 13 16:53:35 -211.299720 1.012850 BFGS: 14 16:53:36 -211.604215 0.943072 BFGS: 15 16:53:36 -211.854789 0.894546 BFGS: 16 16:53:37 -212.114539 1.109944 BFGS: 17 16:53:37 -212.405826 1.394420 BFGS: 18 16:53:38 -212.697858 1.581893 BFGS: 19 16:53:39 -212.988819 1.656692 BFGS: 20 16:53:39 -213.241605 1.605799 BFGS: 21 16:53:40 -213.447542 1.352856 BFGS: 22 16:53:41 -213.619924 0.971948 BFGS: 23 16:53:41 -213.824861 1.016865 BFGS: 24 16:53:42 -214.035440 0.900523 BFGS: 25 16:53:42 -214.205777 1.023708 BFGS: 26 16:53:43 -214.321496 1.114462 BFGS: 27 16:53:44 -214.399955 1.139683 BFGS: 28 16:53:44 -214.463604 1.134041 BFGS: 29 16:53:45 -214.523290 1.095703 BFGS: 30 16:53:45 -214.587057 1.058354 BFGS: 31 16:53:46 -214.653014 1.020461 BFGS: 32 16:53:46 -214.721387 0.983154 BFGS: 33 16:53:47 -214.791387 0.947035 BFGS: 34 16:53:48 -214.862322 0.911400 BFGS: 35 16:53:48 -214.935715 0.881081 BFGS: 36 16:53:49 -215.013640 0.854068 BFGS: 37 16:53:49 -215.098533 0.830244 BFGS: 38 16:53:50 -215.192303 0.809865 BFGS: 39 16:53:51 -215.295964 0.793156 BFGS: 40 16:53:51 -215.409164 0.780314 BFGS: 41 16:53:52 -215.529891 0.771838 BFGS: 42 16:53:52 -215.654457 0.783740 BFGS: 43 16:53:53 -215.769772 0.868640 BFGS: 44 16:53:54 -215.896217 0.872736 BFGS: 45 16:53:54 -216.009804 0.911067 BFGS: 46 16:53:55 -216.114469 0.934115 BFGS: 47 16:53:55 -216.208581 0.946275 BFGS: 48 16:53:56 -216.292952 0.943849 BFGS: 49 16:53:56 -216.371124 0.928177 BFGS: 50 16:53:57 -216.443353 0.909297 BFGS: 51 16:53:58 -216.514962 0.885104 BFGS: 52 16:53:58 -216.587616 0.862975 BFGS: 53 16:53:59 -216.660910 0.839972 BFGS: 54 16:54:00 -216.733892 0.816049 BFGS: 55 16:54:00 -216.805200 0.789189 BFGS: 56 16:54:01 -216.873534 0.759556 BFGS: 57 16:54:02 -216.937832 0.726848 BFGS: 58 16:54:02 -216.997448 0.691733 BFGS: 59 16:54:03 -217.052157 0.654605 BFGS: 60 16:54:04 -217.102102 0.616074 BFGS: 61 16:54:04 -217.147646 0.576433 BFGS: 62 16:54:05 -217.189250 0.535954 BFGS: 63 16:54:05 -217.227370 0.494716 BFGS: 64 16:54:06 -217.262412 0.452809 BFGS: 65 16:54:07 -217.294712 0.422113 BFGS: 66 16:54:07 -217.324535 0.397855 BFGS: 67 16:54:08 -217.352087 0.373433 BFGS: 68 16:54:08 -217.376174 0.338309 BFGS: 69 16:54:09 -217.398676 0.292712 BFGS: 70 16:54:10 -217.419521 0.273893 BFGS: 71 16:54:10 -217.438646 0.252414 BFGS: 72 16:54:11 -217.456630 0.273396 BFGS: 73 16:54:12 -217.472777 0.286114 BFGS: 74 16:54:12 -217.487289 0.318736 BFGS: 75 16:54:13 -217.500850 0.333454 BFGS: 76 16:54:13 -217.514457 0.368682 BFGS: 77 16:54:14 -217.527238 0.369501 BFGS: 78 16:54:14 -217.540258 0.388707 BFGS: 79 16:54:15 -217.552125 0.359065 BFGS: 80 16:54:15 -217.561915 0.339044 BFGS: 81 16:54:16 -217.571605 0.288281 BFGS: 82 16:54:16 -217.582016 0.240468 BFGS: 83 16:54:17 -217.594844 0.179455 BFGS: 84 16:54:17 -217.607086 0.149185 BFGS: 85 16:54:18 -217.619935 0.148655 BFGS: 86 16:54:18 -217.629943 0.163449 BFGS: 87 16:54:19 -217.639001 0.167286 BFGS: 88 16:54:19 -217.647603 0.162786 BFGS: 89 16:54:20 -217.655402 0.149803 BFGS: 90 16:54:20 -217.662678 0.129253 BFGS: 91 16:54:21 -217.669681 0.102405 BFGS: 92 16:54:21 -217.677092 0.107604 BFGS: 93 16:54:21 -217.684020 0.092236 BFGS: 94 16:54:22 -217.688977 0.071589 BFGS: 95 16:54:22 -217.691216 0.075124 BFGS: 96 16:54:23 -217.691964 0.071853 BFGS: 97 16:54:23 -217.692504 0.065056 BFGS: 98 16:54:24 -217.693065 0.052806 BFGS: 99 16:54:24 -217.693503 0.040654 BFGS: 100 16:54:25 -217.693749 0.033170 BFGS: 101 16:54:25 -217.693889 0.030473 BFGS: 102 16:54:26 -217.694033 0.029294 BFGS: 103 16:54:26 -217.694259 0.028921 BFGS: 104 16:54:27 -217.694622 0.028245 BFGS: 105 16:54:27 -217.695079 0.029558 BFGS: 106 16:54:27 -217.695459 0.026700 BFGS: 107 16:54:28 -217.695686 0.018440 BFGS: 108 16:54:28 -217.695860 0.027791 BFGS: 109 16:54:29 -217.696106 0.039094 BFGS: 110 16:54:29 -217.696496 0.050619 BFGS: 111 16:54:30 -217.697022 0.054263 BFGS: 112 16:54:30 -217.697496 0.039922 BFGS: 113 16:54:31 -217.697711 0.017210 BFGS: 114 16:54:31 -217.697761 0.004442 BFGS: 115 16:54:32 -217.697772 0.000955 BFGS: 116 16:54:32 -217.697775 0.000411 BFGS: 117 16:54:33 -217.697776 0.000109 BFGS: 118 16:54:33 -217.697777 0.000045 BFGS: 119 16:54:34 -217.697777 0.000019 BFGS: 120 16:54:34 -217.697777 0.000005 BFGS: 121 16:54:35 -217.697777 0.000001 BFGS: 122 16:54:35 -217.697777 0.000000 BFGS: 123 16:54:36 -217.697777 0.000000 BFGS: 124 16:54:37 -217.697777 0.000000 BFGS: 125 16:54:37 -217.697777 0.000000 BFGS: 126 16:54:38 -217.697777 0.000000 Minimization converged after 126 steps. Maximum force component: 6.093191864284597e-09 eV/Angstrom Maximum stress component: 4.0605784880915634e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.00000000e+00 1.85940582e-01 2.50000000e-01] [5.00000000e-01 6.85940582e-01 2.50000000e-01] [8.91899093e-17 8.14059418e-01 7.50000000e-01] [5.00000000e-01 3.14059418e-01 7.50000000e-01] [1.72349219e-01 1.50575507e-01 1.94681945e-01] [8.27650781e-01 1.50575507e-01 3.05318055e-01] [6.72349219e-01 6.50575507e-01 1.94681945e-01] [3.27650781e-01 6.50575507e-01 3.05318055e-01] [8.27650781e-01 8.49424493e-01 8.05318055e-01] [1.72349219e-01 8.49424493e-01 6.94681945e-01] [3.27650781e-01 3.49424493e-01 8.05318055e-01] [6.72349219e-01 3.49424493e-01 6.94681945e-01] [1.03533647e-01 6.45905006e-01 2.07876578e-01] [8.96466353e-01 6.45905006e-01 2.92123422e-01] [6.03533647e-01 1.45905006e-01 2.07876578e-01] [3.96466353e-01 1.45905006e-01 2.92123422e-01] [8.96466353e-01 3.54094994e-01 7.92123422e-01] [1.03533647e-01 3.54094994e-01 7.07876578e-01] [3.96466353e-01 8.54094994e-01 7.92123422e-01] [6.03533647e-01 8.54094994e-01 7.07876578e-01] [1.63569111e-17 1.00000000e+00 4.59144658e-17] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.36400725e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.38649401e-01 5.15432312e-01 9.53289185e-01] [1.61350599e-01 5.15432312e-01 5.46710815e-01] [3.38649401e-01 1.54323116e-02 9.53289185e-01] [6.61350599e-01 1.54323116e-02 5.46710815e-01] [1.61350599e-01 4.84567688e-01 4.67108146e-02] [8.38649401e-01 4.84567688e-01 4.53289185e-01] [6.61350599e-01 9.84567688e-01 4.67108146e-02] [3.38649401e-01 9.84567688e-01 4.53289185e-01]] cellpar = Cell([[14.951718312962639, -4.007396257954961e-18, 0.7544571942776448], [-1.5659430023377464e-18, 5.050894024684009, -2.3653508223734004e-18], [-5.05692599292743, -9.088155210263385e-19, 4.267732753923938]]) forces = [[-4.78507702e-28 1.54340975e-09 -7.22784026e-28] [-4.78507702e-28 1.54340975e-09 -7.22784026e-28] [ 4.78507702e-28 -1.54340975e-09 7.22784026e-28] [ 4.78507702e-28 -1.54340975e-09 7.22784026e-28] [ 5.98653490e-10 -5.55854047e-09 2.09812765e-09] [-5.98653490e-10 -5.55854047e-09 -2.09812765e-09] [ 5.98653490e-10 -5.55854047e-09 2.09812765e-09] [-5.98653490e-10 -5.55854047e-09 -2.09812765e-09] [-5.98653490e-10 5.55854047e-09 -2.09812765e-09] [ 5.98653490e-10 5.55854047e-09 2.09812765e-09] [-5.98653490e-10 5.55854047e-09 -2.09812765e-09] [ 5.98653490e-10 5.55854047e-09 2.09812765e-09] [ 4.79947422e-12 1.54391294e-09 1.12302312e-10] [-4.79947422e-12 1.54391294e-09 -1.12302312e-10] [ 4.79947422e-12 1.54391294e-09 1.12302312e-10] [-4.79947422e-12 1.54391294e-09 -1.12302312e-10] [-4.79947422e-12 -1.54391294e-09 -1.12302312e-10] [ 4.79947422e-12 -1.54391294e-09 1.12302312e-10] [-4.79947422e-12 -1.54391294e-09 -1.12302312e-10] [ 4.79947422e-12 -1.54391294e-09 1.12302312e-10] [ 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] [-1.70982308e-09 -6.09319186e-09 2.24202867e-09] [ 1.70982308e-09 -6.09319186e-09 -2.24202867e-09] [-1.70982308e-09 -6.09319186e-09 2.24202867e-09] [ 1.70982308e-09 -6.09319186e-09 -2.24202867e-09] [ 1.70982308e-09 6.09319186e-09 -2.24202867e-09] [-1.70982308e-09 6.09319186e-09 2.24202867e-09] [ 1.70982308e-09 6.09319186e-09 -2.24202867e-09] [-1.70982308e-09 6.09319186e-09 2.24202867e-09]] stress = [-2.85649621e-10 -4.06057849e-10 -1.86212774e-10 4.31229981e-30 -1.06776157e-11 -7.53568619e-29] energy per atom = -6.73612953411066 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0. 0.19439271 0.25 ] [0.30675212 0.34595383 0.77888045] [0.92051964 0.34811982 0.78451466] [0. 0. 0. ] [0.13034412 0.49753915 0.03780436]] spacegroup = 15 cell = [[13.8946, 0, 0], [0, 5.1743, 0], [-5.2005950598029, 0, 4.7895850586406]] ========================================= Step Time Energy fmax BFGS: 0 16:55:06 -205.031136 5.343503 BFGS: 1 16:55:07 -205.808568 4.850041 BFGS: 2 16:55:07 -207.463256 2.116133 BFGS: 3 16:55:08 -208.272833 2.987290 BFGS: 4 16:55:08 -209.459341 2.758432 BFGS: 5 16:55:09 -210.373369 2.116175 BFGS: 6 16:55:09 -211.102868 1.913320 BFGS: 7 16:55:10 -211.747597 1.729204 BFGS: 8 16:55:10 -211.984977 1.377010 BFGS: 9 16:55:11 -212.272098 1.494070 BFGS: 10 16:55:11 -212.536296 1.437007 BFGS: 11 16:55:11 -212.694646 1.652618 BFGS: 12 16:55:12 -212.831949 1.751185 BFGS: 13 16:55:12 -212.966185 1.802188 BFGS: 14 16:55:13 -213.098347 1.827128 BFGS: 15 16:55:13 -213.228147 1.836181 BFGS: 16 16:55:14 -213.355423 1.834692 BFGS: 17 16:55:14 -213.480181 1.825582 BFGS: 18 16:55:15 -213.602505 1.810480 BFGS: 19 16:55:15 -213.722496 1.790307 BFGS: 20 16:55:15 -213.840238 1.765580 BFGS: 21 16:55:16 -213.955793 1.736585 BFGS: 22 16:55:16 -214.069520 1.703656 BFGS: 23 16:55:17 -214.180674 1.667652 BFGS: 24 16:55:17 -214.289828 1.627508 BFGS: 25 16:55:18 -214.396938 1.583331 BFGS: 26 16:55:18 -214.501978 1.535223 BFGS: 27 16:55:19 -214.604939 1.483329 BFGS: 28 16:55:19 -214.705828 1.427868 BFGS: 29 16:55:20 -214.804677 1.369164 BFGS: 30 16:55:20 -214.901542 1.307657 BFGS: 31 16:55:21 -214.996508 1.243915 BFGS: 32 16:55:21 -215.089872 1.178899 BFGS: 33 16:55:22 -215.181076 1.113985 BFGS: 34 16:55:22 -215.270958 1.048654 BFGS: 35 16:55:23 -215.359650 0.983948 BFGS: 36 16:55:24 -215.446678 0.920446 BFGS: 37 16:55:24 -215.532624 0.859225 BFGS: 38 16:55:25 -215.617408 0.800604 BFGS: 39 16:55:25 -215.700996 0.744997 BFGS: 40 16:55:26 -215.783323 0.692637 BFGS: 41 16:55:27 -215.864296 0.661829 BFGS: 42 16:55:27 -215.943797 0.664048 BFGS: 43 16:55:28 -216.021533 0.665855 BFGS: 44 16:55:28 -216.098878 0.674652 BFGS: 45 16:55:29 -216.174160 0.685587 BFGS: 46 16:55:30 -216.247274 0.697385 BFGS: 47 16:55:30 -216.318184 0.710131 BFGS: 48 16:55:31 -216.386834 0.724124 BFGS: 49 16:55:31 -216.453157 0.739908 BFGS: 50 16:55:32 -216.517072 0.758347 BFGS: 51 16:55:32 -216.578483 0.780671 BFGS: 52 16:55:33 -216.637290 0.808401 BFGS: 53 16:55:34 -216.692947 0.844359 BFGS: 54 16:55:34 -216.745533 0.887668 BFGS: 55 16:55:35 -216.794915 0.932580 BFGS: 56 16:55:35 -216.841891 0.973846 BFGS: 57 16:55:36 -216.887136 1.006085 BFGS: 58 16:55:37 -216.930860 1.026665 BFGS: 59 16:55:37 -216.973088 1.035869 BFGS: 60 16:55:38 -217.013824 1.034997 BFGS: 61 16:55:38 -217.053106 1.025046 BFGS: 62 16:55:39 -217.091000 1.009063 BFGS: 63 16:55:39 -217.127919 0.983422 BFGS: 64 16:55:40 -217.163463 0.950195 BFGS: 65 16:55:41 -217.197697 0.909468 BFGS: 66 16:55:41 -217.230576 0.861758 BFGS: 67 16:55:42 -217.262029 0.807597 BFGS: 68 16:55:43 -217.291963 0.747618 BFGS: 69 16:55:43 -217.320268 0.682599 BFGS: 70 16:55:44 -217.346831 0.613512 BFGS: 71 16:55:45 -217.371542 0.541603 BFGS: 72 16:55:45 -217.393073 0.466528 BFGS: 73 16:55:46 -217.412655 0.391426 BFGS: 74 16:55:47 -217.430629 0.325272 BFGS: 75 16:55:47 -217.447257 0.265978 BFGS: 76 16:55:48 -217.462719 0.300472 BFGS: 77 16:55:49 -217.477713 0.328200 BFGS: 78 16:55:49 -217.492413 0.342039 BFGS: 79 16:55:50 -217.509376 0.343261 BFGS: 80 16:55:50 -217.527900 0.327202 BFGS: 81 16:55:51 -217.548221 0.276660 BFGS: 82 16:55:52 -217.571947 0.203327 BFGS: 83 16:55:52 -217.589887 0.199840 BFGS: 84 16:55:53 -217.604686 0.201953 BFGS: 85 16:55:53 -217.617866 0.219403 BFGS: 86 16:55:54 -217.629835 0.227273 BFGS: 87 16:55:54 -217.640734 0.227752 BFGS: 88 16:55:55 -217.650606 0.221967 BFGS: 89 16:55:55 -217.659444 0.210462 BFGS: 90 16:55:56 -217.667217 0.193388 BFGS: 91 16:55:56 -217.673877 0.170556 BFGS: 92 16:55:57 -217.679360 0.141342 BFGS: 93 16:55:57 -217.683588 0.104318 BFGS: 94 16:55:58 -217.686481 0.082633 BFGS: 95 16:55:58 -217.687797 0.084815 BFGS: 96 16:55:59 -217.688819 0.077838 BFGS: 97 16:55:59 -217.689882 0.058522 BFGS: 98 16:56:00 -217.690309 0.043270 BFGS: 99 16:56:00 -217.690583 0.039770 BFGS: 100 16:56:01 -217.690887 0.047202 BFGS: 101 16:56:01 -217.691239 0.055336 BFGS: 102 16:56:02 -217.691520 0.059199 BFGS: 103 16:56:02 -217.691751 0.057964 BFGS: 104 16:56:03 -217.692052 0.052485 BFGS: 105 16:56:03 -217.692549 0.040992 BFGS: 106 16:56:04 -217.693210 0.042553 BFGS: 107 16:56:05 -217.693851 0.043625 BFGS: 108 16:56:05 -217.694377 0.045722 BFGS: 109 16:56:06 -217.694924 0.042425 BFGS: 110 16:56:06 -217.695641 0.033707 BFGS: 111 16:56:07 -217.696416 0.029828 BFGS: 112 16:56:07 -217.696966 0.031272 BFGS: 113 16:56:08 -217.697271 0.027377 BFGS: 114 16:56:08 -217.697488 0.018171 BFGS: 115 16:56:09 -217.697665 0.010509 BFGS: 116 16:56:09 -217.697751 0.009195 BFGS: 117 16:56:10 -217.697769 0.007025 BFGS: 118 16:56:10 -217.697771 0.004909 BFGS: 119 16:56:11 -217.697772 0.003136 BFGS: 120 16:56:11 -217.697773 0.002566 BFGS: 121 16:56:12 -217.697775 0.002066 BFGS: 122 16:56:12 -217.697777 0.001455 BFGS: 123 16:56:13 -217.697778 0.000755 BFGS: 124 16:56:13 -217.697778 0.000435 BFGS: 125 16:56:14 -217.697777 0.000234 BFGS: 126 16:56:14 -217.697777 0.000188 BFGS: 127 16:56:15 -217.697777 0.000107 BFGS: 128 16:56:15 -217.697777 0.000039 BFGS: 129 16:56:16 -217.697777 0.000011 BFGS: 130 16:56:16 -217.697777 0.000005 BFGS: 131 16:56:17 -217.697777 0.000002 BFGS: 132 16:56:17 -217.697777 0.000001 BFGS: 133 16:56:18 -217.697777 0.000000 BFGS: 134 16:56:18 -217.697777 0.000000 BFGS: 135 16:56:19 -217.697777 0.000000 Minimization converged after 135 steps. Maximum force component: 3.792266204269975e-09 eV/Angstrom Maximum stress component: 3.8583601202061927e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.78587202e-16 1.85940582e-01 2.50000000e-01] [5.00000000e-01 6.85940582e-01 2.50000000e-01] [2.97841231e-17 8.14059418e-01 7.50000000e-01] [5.00000000e-01 3.14059418e-01 7.50000000e-01] [3.27650781e-01 3.49424493e-01 8.05318055e-01] [6.72349219e-01 3.49424493e-01 6.94681945e-01] [8.27650781e-01 8.49424493e-01 8.05318055e-01] [1.72349219e-01 8.49424493e-01 6.94681945e-01] [6.72349219e-01 6.50575507e-01 1.94681945e-01] [3.27650781e-01 6.50575507e-01 3.05318055e-01] [1.72349219e-01 1.50575507e-01 1.94681945e-01] [8.27650781e-01 1.50575507e-01 3.05318055e-01] [8.96466353e-01 3.54094994e-01 7.92123422e-01] [1.03533647e-01 3.54094994e-01 7.07876578e-01] [3.96466353e-01 8.54094994e-01 7.92123422e-01] [6.03533647e-01 8.54094994e-01 7.07876578e-01] [1.03533647e-01 6.45905006e-01 2.07876578e-01] [8.96466353e-01 6.45905006e-01 2.92123422e-01] [6.03533647e-01 1.45905006e-01 2.07876578e-01] [3.96466353e-01 1.45905006e-01 2.92123422e-01] [1.73519915e-17 1.26999998e-50 4.63598834e-17] [2.97637584e-16 1.14391429e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.18440025e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.61350599e-01 4.84567688e-01 4.67108146e-02] [8.38649401e-01 4.84567688e-01 4.53289185e-01] [6.61350599e-01 9.84567688e-01 4.67108146e-02] [3.38649401e-01 9.84567688e-01 4.53289185e-01] [8.38649401e-01 5.15432312e-01 9.53289185e-01] [1.61350599e-01 5.15432312e-01 5.46710815e-01] [3.38649401e-01 1.54323116e-02 9.53289185e-01] [6.61350599e-01 1.54323116e-02 5.46710815e-01]] cellpar = Cell([[14.920468184751938, -2.9443383456341474e-19, 1.2258528988782849], [-3.7325445579232894e-19, 5.050894024630893, 2.5560015454184715e-18], [-5.18906776462759, 2.3798805101448974e-18, 4.106046649875354]]) forces = [[ 2.60438559e-28 -3.52426486e-09 -1.78345188e-27] [ 2.60438559e-28 -3.52426486e-09 -1.78345188e-27] [-2.60438559e-28 3.52426486e-09 1.78345188e-27] [-2.60438559e-28 3.52426486e-09 1.78345188e-27] [-6.74020147e-10 -3.79226620e-09 -6.92080080e-10] [ 6.74020147e-10 -3.79226620e-09 6.92080080e-10] [-6.74020147e-10 -3.79226620e-09 -6.92080080e-10] [ 6.74020147e-10 -3.79226620e-09 6.92080080e-10] [ 6.74020147e-10 3.79226620e-09 6.92080080e-10] [-6.74020147e-10 3.79226620e-09 -6.92080080e-10] [ 6.74020147e-10 3.79226620e-09 6.92080080e-10] [-6.74020147e-10 3.79226620e-09 -6.92080080e-10] [-4.34643622e-10 2.10723264e-09 -1.57871965e-09] [ 4.34643622e-10 2.10723264e-09 1.57871965e-09] [-4.34643622e-10 2.10723264e-09 -1.57871965e-09] [ 4.34643622e-10 2.10723264e-09 1.57871965e-09] [ 4.34643622e-10 -2.10723264e-09 1.57871965e-09] [-4.34643622e-10 -2.10723264e-09 -1.57871965e-09] [ 4.34643622e-10 -2.10723264e-09 1.57871965e-09] [-4.34643622e-10 -2.10723264e-09 -1.57871965e-09] [ 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] [-2.99176576e-09 -2.05553269e-09 -1.15415839e-09] [ 2.99176576e-09 -2.05553269e-09 1.15415839e-09] [-2.99176576e-09 -2.05553269e-09 -1.15415839e-09] [ 2.99176576e-09 -2.05553269e-09 1.15415839e-09] [ 2.99176576e-09 2.05553269e-09 1.15415839e-09] [-2.99176576e-09 2.05553269e-09 -1.15415839e-09] [ 2.99176576e-09 2.05553269e-09 1.15415839e-09] [-2.99176576e-09 2.05553269e-09 -1.15415839e-09]] stress = [-3.65391515e-10 -3.34203858e-10 -3.85836012e-10 -6.15098039e-30 -9.15341638e-11 -2.46859944e-29] energy per atom = -6.736129533740779 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_mC32_15_e2f_cf, while relaxed is A5B3_mC32_15_e2f_af. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A5B3_mC32_15_e2f_cf, while relaxed is A5B3_mC32_15_e2f_af. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.