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 17:00:39 -204.008448 2.758853 BFGS: 1 17:00:40 -204.971379 2.386145 BFGS: 2 17:00:40 -206.030575 1.537305 BFGS: 3 17:00:41 -206.635904 2.932937 BFGS: 4 17:00:41 -207.222820 2.035499 BFGS: 5 17:00:42 -207.826615 1.621334 BFGS: 6 17:00:43 -208.447418 1.501465 BFGS: 7 17:00:43 -209.027576 1.342149 BFGS: 8 17:00:44 -209.563325 1.269878 BFGS: 9 17:00:46 -210.048498 1.531425 BFGS: 10 17:00:46 -210.415675 1.381664 BFGS: 11 17:00:46 -210.623110 1.122278 BFGS: 12 17:00:47 -210.956183 1.102414 BFGS: 13 17:00:47 -211.299720 1.012850 BFGS: 14 17:00:47 -211.604215 0.943072 BFGS: 15 17:00:48 -211.854789 0.894546 BFGS: 16 17:00:48 -212.114539 1.109944 BFGS: 17 17:00:48 -212.405826 1.394420 BFGS: 18 17:00:48 -212.697858 1.581893 BFGS: 19 17:00:48 -212.988819 1.656692 BFGS: 20 17:00:48 -213.241605 1.605799 BFGS: 21 17:00:48 -213.447542 1.352856 BFGS: 22 17:00:48 -213.619924 0.971948 BFGS: 23 17:00:48 -213.824861 1.016865 BFGS: 24 17:00:49 -214.035440 0.900523 BFGS: 25 17:00:49 -214.205777 1.023708 BFGS: 26 17:00:49 -214.321496 1.114462 BFGS: 27 17:00:50 -214.399955 1.139683 BFGS: 28 17:00:50 -214.463604 1.134041 BFGS: 29 17:00:51 -214.523290 1.095703 BFGS: 30 17:00:51 -214.587057 1.058354 BFGS: 31 17:00:51 -214.653014 1.020461 BFGS: 32 17:00:52 -214.721387 0.983154 BFGS: 33 17:00:52 -214.791387 0.947035 BFGS: 34 17:00:53 -214.862322 0.911400 BFGS: 35 17:00:54 -214.935715 0.881081 BFGS: 36 17:00:55 -215.013640 0.854068 BFGS: 37 17:00:55 -215.098533 0.830244 BFGS: 38 17:00:57 -215.192303 0.809865 BFGS: 39 17:00:58 -215.295964 0.793156 BFGS: 40 17:00:59 -215.409164 0.780314 BFGS: 41 17:01:00 -215.529891 0.771838 BFGS: 42 17:01:01 -215.654457 0.783740 BFGS: 43 17:01:02 -215.769771 0.868641 BFGS: 44 17:01:03 -215.896217 0.872738 BFGS: 45 17:01:04 -216.009803 0.911069 BFGS: 46 17:01:04 -216.114468 0.934117 BFGS: 47 17:01:05 -216.208580 0.946277 BFGS: 48 17:01:05 -216.292952 0.943850 BFGS: 49 17:01:06 -216.371124 0.928178 BFGS: 50 17:01:06 -216.443353 0.909297 BFGS: 51 17:01:06 -216.514962 0.885104 BFGS: 52 17:01:07 -216.587616 0.862975 BFGS: 53 17:01:07 -216.660910 0.839971 BFGS: 54 17:01:08 -216.733892 0.816048 BFGS: 55 17:01:08 -216.805200 0.789188 BFGS: 56 17:01:09 -216.873534 0.759555 BFGS: 57 17:01:09 -216.937833 0.726847 BFGS: 58 17:01:10 -216.997448 0.691732 BFGS: 59 17:01:11 -217.052157 0.654605 BFGS: 60 17:01:11 -217.102102 0.616073 BFGS: 61 17:01:12 -217.147646 0.576432 BFGS: 62 17:01:13 -217.189250 0.535954 BFGS: 63 17:01:14 -217.227370 0.494716 BFGS: 64 17:01:14 -217.262412 0.452808 BFGS: 65 17:01:15 -217.294712 0.422112 BFGS: 66 17:01:16 -217.324535 0.397854 BFGS: 67 17:01:17 -217.352087 0.373433 BFGS: 68 17:01:17 -217.376174 0.338308 BFGS: 69 17:01:18 -217.398676 0.292712 BFGS: 70 17:01:19 -217.419521 0.273893 BFGS: 71 17:01:19 -217.438646 0.252415 BFGS: 72 17:01:20 -217.456630 0.273396 BFGS: 73 17:01:21 -217.472777 0.286114 BFGS: 74 17:01:22 -217.487289 0.318736 BFGS: 75 17:01:22 -217.500850 0.333454 BFGS: 76 17:01:23 -217.514457 0.368682 BFGS: 77 17:01:24 -217.527238 0.369501 BFGS: 78 17:01:24 -217.540258 0.388706 BFGS: 79 17:01:25 -217.552125 0.359065 BFGS: 80 17:01:26 -217.561915 0.339044 BFGS: 81 17:01:27 -217.571605 0.288281 BFGS: 82 17:01:28 -217.582016 0.240469 BFGS: 83 17:01:28 -217.594843 0.179455 BFGS: 84 17:01:29 -217.607086 0.149185 BFGS: 85 17:01:30 -217.619935 0.148655 BFGS: 86 17:01:31 -217.629943 0.163449 BFGS: 87 17:01:31 -217.639001 0.167286 BFGS: 88 17:01:32 -217.647603 0.162786 BFGS: 89 17:01:32 -217.655402 0.149803 BFGS: 90 17:01:32 -217.662678 0.129254 BFGS: 91 17:01:34 -217.669681 0.102405 BFGS: 92 17:01:34 -217.677092 0.107604 BFGS: 93 17:01:35 -217.684020 0.092236 BFGS: 94 17:01:35 -217.688977 0.071589 BFGS: 95 17:01:36 -217.691216 0.075124 BFGS: 96 17:01:37 -217.691964 0.071853 BFGS: 97 17:01:37 -217.692504 0.065056 BFGS: 98 17:01:37 -217.693065 0.052806 BFGS: 99 17:01:38 -217.693503 0.040654 BFGS: 100 17:01:38 -217.693749 0.033170 BFGS: 101 17:01:40 -217.693889 0.030473 BFGS: 102 17:01:41 -217.694033 0.029294 BFGS: 103 17:01:41 -217.694259 0.028921 BFGS: 104 17:01:42 -217.694622 0.028245 BFGS: 105 17:01:43 -217.695079 0.029558 BFGS: 106 17:01:44 -217.695459 0.026700 BFGS: 107 17:01:44 -217.695686 0.018440 BFGS: 108 17:01:45 -217.695860 0.027791 BFGS: 109 17:01:46 -217.696106 0.039094 BFGS: 110 17:01:46 -217.696496 0.050619 BFGS: 111 17:01:47 -217.697022 0.054263 BFGS: 112 17:01:47 -217.697496 0.039922 BFGS: 113 17:01:48 -217.697711 0.017210 BFGS: 114 17:01:49 -217.697761 0.004442 BFGS: 115 17:01:49 -217.697772 0.000955 BFGS: 116 17:01:49 -217.697775 0.000411 BFGS: 117 17:01:50 -217.697776 0.000109 BFGS: 118 17:01:50 -217.697777 0.000045 BFGS: 119 17:01:51 -217.697777 0.000019 BFGS: 120 17:01:52 -217.697777 0.000005 BFGS: 121 17:01:52 -217.697777 0.000001 BFGS: 122 17:01:53 -217.697777 0.000000 BFGS: 123 17:01:54 -217.697777 0.000000 BFGS: 124 17:01:54 -217.697777 0.000000 BFGS: 125 17:01:55 -217.697777 0.000000 BFGS: 126 17:01:55 -217.697777 0.000000 Minimization converged after 126 steps. Maximum force component: 5.505907794886831e-09 eV/Angstrom Maximum stress component: 4.2091256217796157e-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 = [[1.18820758e-16 1.85940582e-01 2.50000000e-01] [5.00000000e-01 6.85940582e-01 2.50000000e-01] [1.00000000e+00 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 0.00000000e+00 4.59144658e-17] [2.37612400e-16 0.00000000e+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([[14.95171831315993, -3.493684863520106e-18, 0.7544571926736915], [-1.1706243915967134e-18, 5.050894024512863, -1.2594915094568235e-18], [-5.056925992612165, 4.8889471960866757e-20, 4.267732754530616]]) forces = [[ 3.24066726e-26 1.17767890e-09 -2.78732427e-26] [ 3.24066726e-26 1.17767890e-09 -2.78732427e-26] [-3.24066726e-26 -1.17767890e-09 2.78732427e-26] [-3.24066726e-26 -1.17767890e-09 2.78732427e-26] [ 2.07333376e-09 -4.47920949e-09 2.80155513e-09] [-2.07333376e-09 -4.47920949e-09 -2.80155513e-09] [ 2.07333376e-09 -4.47920949e-09 2.80155513e-09] [-2.07333376e-09 -4.47920949e-09 -2.80155513e-09] [-2.07333376e-09 4.47920949e-09 -2.80155513e-09] [ 2.07333376e-09 4.47920949e-09 2.80155513e-09] [-2.07333376e-09 4.47920949e-09 -2.80155513e-09] [ 2.07333376e-09 4.47920949e-09 2.80155513e-09] [ 9.20911791e-11 4.51994442e-10 8.89328228e-10] [-9.20911791e-11 4.51994442e-10 -8.89328228e-10] [ 9.20911791e-11 4.51994442e-10 8.89328228e-10] [-9.20911791e-11 4.51994442e-10 -8.89328228e-10] [-9.20911791e-11 -4.51994442e-10 -8.89328228e-10] [ 9.20911791e-11 -4.51994442e-10 8.89328228e-10] [-9.20911791e-11 -4.51994442e-10 -8.89328228e-10] [ 9.20911791e-11 -4.51994442e-10 8.89328228e-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] [-2.05095302e-09 -5.50590779e-09 1.89564229e-09] [ 2.05095302e-09 -5.50590779e-09 -1.89564229e-09] [-2.05095302e-09 -5.50590779e-09 1.89564229e-09] [ 2.05095302e-09 -5.50590779e-09 -1.89564229e-09] [ 2.05095302e-09 5.50590779e-09 -1.89564229e-09] [-2.05095302e-09 5.50590779e-09 1.89564229e-09] [ 2.05095302e-09 5.50590779e-09 -1.89564229e-09] [-2.05095302e-09 5.50590779e-09 1.89564229e-09]] stress = [-2.95225141e-10 -4.20912562e-10 -1.79696446e-10 -6.06140567e-30 -5.16835424e-11 -5.82225659e-29] energy per atom = -6.736129533956238 =============================================== ==== 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 17:02:02 -205.031136 5.343503 BFGS: 1 17:02:02 -205.808568 4.850041 BFGS: 2 17:02:02 -207.463256 2.116133 BFGS: 3 17:02:03 -208.272833 2.987290 BFGS: 4 17:02:03 -209.459341 2.758432 BFGS: 5 17:02:04 -210.373369 2.116175 BFGS: 6 17:02:05 -211.102868 1.913320 BFGS: 7 17:02:05 -211.747597 1.729204 BFGS: 8 17:02:06 -211.984977 1.377010 BFGS: 9 17:02:06 -212.272098 1.494070 BFGS: 10 17:02:06 -212.536296 1.437007 BFGS: 11 17:02:07 -212.694646 1.652618 BFGS: 12 17:02:07 -212.831949 1.751185 BFGS: 13 17:02:07 -212.966185 1.802188 BFGS: 14 17:02:08 -213.098347 1.827128 BFGS: 15 17:02:08 -213.228147 1.836181 BFGS: 16 17:02:09 -213.355423 1.834692 BFGS: 17 17:02:10 -213.480181 1.825582 BFGS: 18 17:02:11 -213.602505 1.810480 BFGS: 19 17:02:11 -213.722496 1.790307 BFGS: 20 17:02:12 -213.840238 1.765580 BFGS: 21 17:02:12 -213.955793 1.736585 BFGS: 22 17:02:13 -214.069520 1.703656 BFGS: 23 17:02:13 -214.180674 1.667652 BFGS: 24 17:02:14 -214.289828 1.627508 BFGS: 25 17:02:15 -214.396938 1.583331 BFGS: 26 17:02:15 -214.501978 1.535223 BFGS: 27 17:02:16 -214.604939 1.483329 BFGS: 28 17:02:16 -214.705828 1.427868 BFGS: 29 17:02:17 -214.804677 1.369164 BFGS: 30 17:02:17 -214.901542 1.307657 BFGS: 31 17:02:17 -214.996508 1.243915 BFGS: 32 17:02:18 -215.089872 1.178899 BFGS: 33 17:02:19 -215.181076 1.113985 BFGS: 34 17:02:19 -215.270958 1.048654 BFGS: 35 17:02:20 -215.359650 0.983948 BFGS: 36 17:02:20 -215.446678 0.920446 BFGS: 37 17:02:21 -215.532624 0.859225 BFGS: 38 17:02:22 -215.617408 0.800604 BFGS: 39 17:02:23 -215.700996 0.744997 BFGS: 40 17:02:23 -215.783323 0.692637 BFGS: 41 17:02:24 -215.864296 0.661829 BFGS: 42 17:02:25 -215.943797 0.664048 BFGS: 43 17:02:26 -216.021533 0.665855 BFGS: 44 17:02:26 -216.098878 0.674652 BFGS: 45 17:02:27 -216.174160 0.685587 BFGS: 46 17:02:27 -216.247274 0.697385 BFGS: 47 17:02:28 -216.318184 0.710131 BFGS: 48 17:02:28 -216.386834 0.724124 BFGS: 49 17:02:29 -216.453157 0.739908 BFGS: 50 17:02:29 -216.517072 0.758347 BFGS: 51 17:02:30 -216.578483 0.780671 BFGS: 52 17:02:30 -216.637290 0.808401 BFGS: 53 17:02:30 -216.692947 0.844359 BFGS: 54 17:02:30 -216.745533 0.887668 BFGS: 55 17:02:31 -216.794915 0.932580 BFGS: 56 17:02:31 -216.841891 0.973846 BFGS: 57 17:02:32 -216.887136 1.006085 BFGS: 58 17:02:32 -216.930860 1.026665 BFGS: 59 17:02:33 -216.973088 1.035869 BFGS: 60 17:02:33 -217.013824 1.034997 BFGS: 61 17:02:33 -217.053106 1.025046 BFGS: 62 17:02:34 -217.091000 1.009063 BFGS: 63 17:02:34 -217.127919 0.983422 BFGS: 64 17:02:35 -217.163463 0.950195 BFGS: 65 17:02:35 -217.197697 0.909468 BFGS: 66 17:02:36 -217.230576 0.861758 BFGS: 67 17:02:37 -217.262029 0.807597 BFGS: 68 17:02:37 -217.291963 0.747618 BFGS: 69 17:02:38 -217.320268 0.682599 BFGS: 70 17:02:38 -217.346831 0.613512 BFGS: 71 17:02:39 -217.371542 0.541603 BFGS: 72 17:02:40 -217.393073 0.466528 BFGS: 73 17:02:40 -217.412655 0.391426 BFGS: 74 17:02:41 -217.430629 0.325272 BFGS: 75 17:02:41 -217.447257 0.265978 BFGS: 76 17:02:42 -217.462719 0.300472 BFGS: 77 17:02:43 -217.477713 0.328200 BFGS: 78 17:02:43 -217.492413 0.342039 BFGS: 79 17:02:44 -217.509376 0.343261 BFGS: 80 17:02:44 -217.527900 0.327202 BFGS: 81 17:02:45 -217.548221 0.276660 BFGS: 82 17:02:45 -217.571947 0.203327 BFGS: 83 17:02:46 -217.589887 0.199840 BFGS: 84 17:02:46 -217.604686 0.201953 BFGS: 85 17:02:47 -217.617866 0.219403 BFGS: 86 17:02:47 -217.629835 0.227273 BFGS: 87 17:02:47 -217.640734 0.227752 BFGS: 88 17:02:48 -217.650606 0.221967 BFGS: 89 17:02:48 -217.659444 0.210462 BFGS: 90 17:02:48 -217.667217 0.193388 BFGS: 91 17:02:48 -217.673877 0.170556 BFGS: 92 17:02:48 -217.679360 0.141342 BFGS: 93 17:02:48 -217.683588 0.104318 BFGS: 94 17:02:48 -217.686481 0.082633 BFGS: 95 17:02:48 -217.687797 0.084815 BFGS: 96 17:02:48 -217.688819 0.077838 BFGS: 97 17:02:48 -217.689882 0.058522 BFGS: 98 17:02:48 -217.690309 0.043270 BFGS: 99 17:02:49 -217.690583 0.039770 BFGS: 100 17:02:49 -217.690887 0.047202 BFGS: 101 17:02:49 -217.691239 0.055336 BFGS: 102 17:02:50 -217.691520 0.059199 BFGS: 103 17:02:50 -217.691751 0.057964 BFGS: 104 17:02:51 -217.692052 0.052485 BFGS: 105 17:02:51 -217.692549 0.040992 BFGS: 106 17:02:52 -217.693210 0.042553 BFGS: 107 17:02:53 -217.693851 0.043625 BFGS: 108 17:02:53 -217.694377 0.045722 BFGS: 109 17:02:53 -217.694924 0.042425 BFGS: 110 17:02:54 -217.695641 0.033707 BFGS: 111 17:02:54 -217.696416 0.029828 BFGS: 112 17:02:55 -217.696966 0.031272 BFGS: 113 17:02:55 -217.697271 0.027377 BFGS: 114 17:02:56 -217.697488 0.018171 BFGS: 115 17:02:57 -217.697665 0.010509 BFGS: 116 17:02:58 -217.697751 0.009195 BFGS: 117 17:02:58 -217.697769 0.007025 BFGS: 118 17:02:59 -217.697771 0.004909 BFGS: 119 17:02:59 -217.697772 0.003136 BFGS: 120 17:03:00 -217.697773 0.002566 BFGS: 121 17:03:01 -217.697775 0.002066 BFGS: 122 17:03:01 -217.697777 0.001455 BFGS: 123 17:03:02 -217.697778 0.000755 BFGS: 124 17:03:02 -217.697778 0.000435 BFGS: 125 17:03:03 -217.697777 0.000234 BFGS: 126 17:03:03 -217.697777 0.000188 BFGS: 127 17:03:04 -217.697777 0.000107 BFGS: 128 17:03:04 -217.697777 0.000039 BFGS: 129 17:03:04 -217.697777 0.000011 BFGS: 130 17:03:05 -217.697777 0.000005 BFGS: 131 17:03:05 -217.697777 0.000002 BFGS: 132 17:03:06 -217.697777 0.000001 BFGS: 133 17:03:06 -217.697777 0.000000 BFGS: 134 17:03:07 -217.697777 0.000000 BFGS: 135 17:03:07 -217.697777 0.000000 Minimization converged after 135 steps. Maximum force component: 3.4666589950383025e-09 eV/Angstrom Maximum stress component: 3.608415660634341e-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] [1.00000000e+00 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 0.00000000e+00 4.63598834e-17] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.22476933e-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([[14.920468184647778, -4.9089283982807975e-18, 1.2258528988486699], [-2.5445911320912034e-18, 5.050894024662003, -2.2724173539606084e-19], [-5.189067764595192, 1.2858822122579394e-18, 4.106046649886397]]) forces = [[ 1.48946082e-27 -2.95650986e-09 1.33014557e-28] [ 1.48946082e-27 -2.95650986e-09 1.33014557e-28] [-1.48946082e-27 2.95650986e-09 -1.33014557e-28] [-1.48946082e-27 2.95650986e-09 -1.33014557e-28] [-3.93501199e-10 -3.46665900e-09 -5.68535934e-10] [ 3.93501199e-10 -3.46665900e-09 5.68535934e-10] [-3.93501199e-10 -3.46665900e-09 -5.68535934e-10] [ 3.93501199e-10 -3.46665900e-09 5.68535934e-10] [ 3.93501199e-10 3.46665900e-09 5.68535934e-10] [-3.93501199e-10 3.46665900e-09 -5.68535934e-10] [ 3.93501199e-10 3.46665900e-09 5.68535934e-10] [-3.93501199e-10 3.46665900e-09 -5.68535934e-10] [-9.88633230e-11 7.77437223e-10 -8.86555476e-10] [ 9.88633230e-11 7.77437223e-10 8.86555476e-10] [-9.88633230e-11 7.77437223e-10 -8.86555476e-10] [ 9.88633230e-11 7.77437223e-10 8.86555476e-10] [ 9.88633230e-11 -7.77437223e-10 8.86555476e-10] [-9.88633230e-11 -7.77437223e-10 -8.86555476e-10] [ 9.88633230e-11 -7.77437223e-10 8.86555476e-10] [-9.88633230e-11 -7.77437223e-10 -8.86555476e-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] [-3.13569492e-09 -1.66888970e-09 -1.57986490e-09] [ 3.13569492e-09 -1.66888970e-09 1.57986490e-09] [-3.13569492e-09 -1.66888970e-09 -1.57986490e-09] [ 3.13569492e-09 -1.66888970e-09 1.57986490e-09] [ 3.13569492e-09 1.66888970e-09 1.57986490e-09] [-3.13569492e-09 1.66888970e-09 -1.57986490e-09] [ 3.13569492e-09 1.66888970e-09 1.57986490e-09] [-3.13569492e-09 1.66888970e-09 -1.57986490e-09]] stress = [-3.55814262e-10 -2.75627562e-10 -3.60841566e-10 6.11651256e-26 -7.78339026e-11 -1.66274195e-28] energy per atom = -6.736129534097348 =============================================== 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.