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 18:13:06 -204.008448 2.7589 BFGS: 1 18:13:06 -204.971379 2.3861 BFGS: 2 18:13:06 -206.030575 1.5373 BFGS: 3 18:13:06 -206.635904 2.9329 BFGS: 4 18:13:06 -207.222820 2.0355 BFGS: 5 18:13:06 -207.826615 1.6213 BFGS: 6 18:13:06 -208.447418 1.5015 BFGS: 7 18:13:06 -209.027576 1.3421 BFGS: 8 18:13:06 -209.563325 1.2699 BFGS: 9 18:13:06 -210.048498 1.5314 BFGS: 10 18:13:06 -210.415675 1.3817 BFGS: 11 18:13:06 -210.623110 1.1223 BFGS: 12 18:13:06 -210.956183 1.1024 BFGS: 13 18:13:06 -211.299720 1.0129 BFGS: 14 18:13:06 -211.604215 0.9431 BFGS: 15 18:13:07 -211.854789 0.8945 BFGS: 16 18:13:07 -212.114539 1.1099 BFGS: 17 18:13:07 -212.405826 1.3944 BFGS: 18 18:13:07 -212.697858 1.5819 BFGS: 19 18:13:07 -212.988819 1.6567 BFGS: 20 18:13:08 -213.241605 1.6058 BFGS: 21 18:13:08 -213.447542 1.3529 BFGS: 22 18:13:08 -213.619924 0.9719 BFGS: 23 18:13:09 -213.824861 1.0169 BFGS: 24 18:13:09 -214.035440 0.9005 BFGS: 25 18:13:09 -214.205777 1.0237 BFGS: 26 18:13:10 -214.321496 1.1145 BFGS: 27 18:13:10 -214.399955 1.1397 BFGS: 28 18:13:11 -214.463604 1.1340 BFGS: 29 18:13:11 -214.523290 1.0957 BFGS: 30 18:13:12 -214.587057 1.0584 BFGS: 31 18:13:12 -214.653014 1.0205 BFGS: 32 18:13:12 -214.721387 0.9832 BFGS: 33 18:13:13 -214.791387 0.9470 BFGS: 34 18:13:13 -214.862322 0.9114 BFGS: 35 18:13:14 -214.935715 0.8811 BFGS: 36 18:13:14 -215.013640 0.8541 BFGS: 37 18:13:15 -215.098533 0.8302 BFGS: 38 18:13:15 -215.192303 0.8099 BFGS: 39 18:13:15 -215.295964 0.7932 BFGS: 40 18:13:16 -215.409164 0.7803 BFGS: 41 18:13:16 -215.529891 0.7718 BFGS: 42 18:13:16 -215.654457 0.7837 BFGS: 43 18:13:17 -215.769772 0.8686 BFGS: 44 18:13:17 -215.896217 0.8727 BFGS: 45 18:13:18 -216.009804 0.9111 BFGS: 46 18:13:18 -216.114469 0.9341 BFGS: 47 18:13:18 -216.208581 0.9463 BFGS: 48 18:13:19 -216.292952 0.9438 BFGS: 49 18:13:19 -216.371124 0.9282 BFGS: 50 18:13:19 -216.443353 0.9093 BFGS: 51 18:13:20 -216.514962 0.8851 BFGS: 52 18:13:20 -216.587616 0.8630 BFGS: 53 18:13:20 -216.660910 0.8400 BFGS: 54 18:13:21 -216.733892 0.8160 BFGS: 55 18:13:21 -216.805200 0.7892 BFGS: 56 18:13:21 -216.873534 0.7596 BFGS: 57 18:13:22 -216.937832 0.7268 BFGS: 58 18:13:22 -216.997448 0.6917 BFGS: 59 18:13:22 -217.052157 0.6546 BFGS: 60 18:13:22 -217.102102 0.6161 BFGS: 61 18:13:22 -217.147646 0.5764 BFGS: 62 18:13:23 -217.189250 0.5360 BFGS: 63 18:13:23 -217.227370 0.4947 BFGS: 64 18:13:23 -217.262412 0.4528 BFGS: 65 18:13:24 -217.294712 0.4221 BFGS: 66 18:13:24 -217.324535 0.3979 BFGS: 67 18:13:25 -217.352087 0.3734 BFGS: 68 18:13:25 -217.376174 0.3383 BFGS: 69 18:13:26 -217.398676 0.2927 BFGS: 70 18:13:26 -217.419521 0.2739 BFGS: 71 18:13:27 -217.438646 0.2524 BFGS: 72 18:13:27 -217.456630 0.2734 BFGS: 73 18:13:27 -217.472777 0.2861 BFGS: 74 18:13:28 -217.487289 0.3187 BFGS: 75 18:13:29 -217.500850 0.3335 BFGS: 76 18:13:29 -217.514457 0.3687 BFGS: 77 18:13:30 -217.527238 0.3695 BFGS: 78 18:13:30 -217.540258 0.3887 BFGS: 79 18:13:31 -217.552125 0.3591 BFGS: 80 18:13:31 -217.561915 0.3390 BFGS: 81 18:13:32 -217.571605 0.2883 BFGS: 82 18:13:32 -217.582016 0.2405 BFGS: 83 18:13:33 -217.594844 0.1795 BFGS: 84 18:13:34 -217.607086 0.1492 BFGS: 85 18:13:34 -217.619935 0.1487 BFGS: 86 18:13:35 -217.629943 0.1634 BFGS: 87 18:13:35 -217.639001 0.1673 BFGS: 88 18:13:36 -217.647603 0.1628 BFGS: 89 18:13:37 -217.655402 0.1498 BFGS: 90 18:13:38 -217.662678 0.1293 BFGS: 91 18:13:39 -217.669681 0.1024 BFGS: 92 18:13:40 -217.677092 0.1076 BFGS: 93 18:13:40 -217.684020 0.0922 BFGS: 94 18:13:41 -217.688977 0.0716 BFGS: 95 18:13:42 -217.691216 0.0751 BFGS: 96 18:13:43 -217.691964 0.0719 BFGS: 97 18:13:44 -217.692504 0.0651 BFGS: 98 18:13:45 -217.693065 0.0528 BFGS: 99 18:13:46 -217.693503 0.0407 BFGS: 100 18:13:47 -217.693749 0.0332 BFGS: 101 18:13:48 -217.693889 0.0305 BFGS: 102 18:13:48 -217.694033 0.0293 BFGS: 103 18:13:49 -217.694259 0.0289 BFGS: 104 18:13:50 -217.694622 0.0282 BFGS: 105 18:13:51 -217.695079 0.0296 BFGS: 106 18:13:51 -217.695459 0.0267 BFGS: 107 18:13:52 -217.695686 0.0184 BFGS: 108 18:13:52 -217.695860 0.0278 BFGS: 109 18:13:53 -217.696106 0.0391 BFGS: 110 18:13:53 -217.696496 0.0506 BFGS: 111 18:13:54 -217.697022 0.0543 BFGS: 112 18:13:55 -217.697496 0.0399 BFGS: 113 18:13:55 -217.697711 0.0172 BFGS: 114 18:13:56 -217.697761 0.0044 BFGS: 115 18:13:56 -217.697772 0.0010 BFGS: 116 18:13:57 -217.697775 0.0004 BFGS: 117 18:13:57 -217.697776 0.0001 BFGS: 118 18:13:58 -217.697777 0.0000 BFGS: 119 18:13:59 -217.697777 0.0000 BFGS: 120 18:13:59 -217.697777 0.0000 BFGS: 121 18:14:00 -217.697777 0.0000 BFGS: 122 18:14:00 -217.697777 0.0000 BFGS: 123 18:14:01 -217.697777 0.0000 BFGS: 124 18:14:02 -217.697777 0.0000 BFGS: 125 18:14:02 -217.697777 0.0000 BFGS: 126 18:14:03 -217.697777 0.0000 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 18:14:13 -205.031136 5.3435 BFGS: 1 18:14:13 -205.808568 4.8500 BFGS: 2 18:14:13 -207.463256 2.1161 BFGS: 3 18:14:13 -208.272833 2.9873 BFGS: 4 18:14:13 -209.459341 2.7584 BFGS: 5 18:14:13 -210.373369 2.1162 BFGS: 6 18:14:14 -211.102868 1.9133 BFGS: 7 18:14:14 -211.747597 1.7292 BFGS: 8 18:14:14 -211.984977 1.3770 BFGS: 9 18:14:14 -212.272098 1.4941 BFGS: 10 18:14:14 -212.536296 1.4370 BFGS: 11 18:14:14 -212.694646 1.6526 BFGS: 12 18:14:14 -212.831949 1.7512 BFGS: 13 18:14:14 -212.966185 1.8022 BFGS: 14 18:14:14 -213.098347 1.8271 BFGS: 15 18:14:14 -213.228147 1.8362 BFGS: 16 18:14:14 -213.355423 1.8347 BFGS: 17 18:14:14 -213.480181 1.8256 BFGS: 18 18:14:14 -213.602505 1.8105 BFGS: 19 18:14:14 -213.722496 1.7903 BFGS: 20 18:14:14 -213.840238 1.7656 BFGS: 21 18:14:14 -213.955793 1.7366 BFGS: 22 18:14:15 -214.069520 1.7037 BFGS: 23 18:14:15 -214.180674 1.6677 BFGS: 24 18:14:16 -214.289828 1.6275 BFGS: 25 18:14:16 -214.396938 1.5833 BFGS: 26 18:14:17 -214.501978 1.5352 BFGS: 27 18:14:18 -214.604939 1.4833 BFGS: 28 18:14:18 -214.705828 1.4279 BFGS: 29 18:14:19 -214.804677 1.3692 BFGS: 30 18:14:19 -214.901542 1.3077 BFGS: 31 18:14:20 -214.996508 1.2439 BFGS: 32 18:14:20 -215.089872 1.1789 BFGS: 33 18:14:21 -215.181076 1.1140 BFGS: 34 18:14:21 -215.270958 1.0487 BFGS: 35 18:14:21 -215.359650 0.9839 BFGS: 36 18:14:22 -215.446678 0.9204 BFGS: 37 18:14:22 -215.532624 0.8592 BFGS: 38 18:14:22 -215.617408 0.8006 BFGS: 39 18:14:23 -215.700996 0.7450 BFGS: 40 18:14:23 -215.783323 0.6926 BFGS: 41 18:14:24 -215.864296 0.6618 BFGS: 42 18:14:24 -215.943797 0.6640 BFGS: 43 18:14:24 -216.021533 0.6659 BFGS: 44 18:14:25 -216.098878 0.6747 BFGS: 45 18:14:25 -216.174160 0.6856 BFGS: 46 18:14:26 -216.247274 0.6974 BFGS: 47 18:14:26 -216.318184 0.7101 BFGS: 48 18:14:27 -216.386834 0.7241 BFGS: 49 18:14:27 -216.453157 0.7399 BFGS: 50 18:14:28 -216.517072 0.7583 BFGS: 51 18:14:28 -216.578483 0.7807 BFGS: 52 18:14:28 -216.637290 0.8084 BFGS: 53 18:14:29 -216.692947 0.8444 BFGS: 54 18:14:29 -216.745533 0.8877 BFGS: 55 18:14:30 -216.794915 0.9326 BFGS: 56 18:14:30 -216.841891 0.9738 BFGS: 57 18:14:30 -216.887136 1.0061 BFGS: 58 18:14:31 -216.930860 1.0267 BFGS: 59 18:14:32 -216.973088 1.0359 BFGS: 60 18:14:32 -217.013824 1.0350 BFGS: 61 18:14:33 -217.053106 1.0250 BFGS: 62 18:14:33 -217.091000 1.0091 BFGS: 63 18:14:33 -217.127919 0.9834 BFGS: 64 18:14:34 -217.163463 0.9502 BFGS: 65 18:14:34 -217.197697 0.9095 BFGS: 66 18:14:35 -217.230576 0.8618 BFGS: 67 18:14:36 -217.262029 0.8076 BFGS: 68 18:14:36 -217.291963 0.7476 BFGS: 69 18:14:36 -217.320268 0.6826 BFGS: 70 18:14:37 -217.346831 0.6135 BFGS: 71 18:14:37 -217.371542 0.5416 BFGS: 72 18:14:38 -217.393073 0.4665 BFGS: 73 18:14:38 -217.412655 0.3914 BFGS: 74 18:14:38 -217.430629 0.3253 BFGS: 75 18:14:39 -217.447257 0.2660 BFGS: 76 18:14:39 -217.462719 0.3005 BFGS: 77 18:14:40 -217.477713 0.3282 BFGS: 78 18:14:40 -217.492413 0.3420 BFGS: 79 18:14:40 -217.509376 0.3433 BFGS: 80 18:14:41 -217.527900 0.3272 BFGS: 81 18:14:41 -217.548221 0.2767 BFGS: 82 18:14:41 -217.571947 0.2033 BFGS: 83 18:14:42 -217.589887 0.1998 BFGS: 84 18:14:42 -217.604686 0.2020 BFGS: 85 18:14:43 -217.617866 0.2194 BFGS: 86 18:14:43 -217.629835 0.2273 BFGS: 87 18:14:43 -217.640734 0.2278 BFGS: 88 18:14:44 -217.650606 0.2220 BFGS: 89 18:14:44 -217.659444 0.2105 BFGS: 90 18:14:45 -217.667217 0.1934 BFGS: 91 18:14:45 -217.673877 0.1706 BFGS: 92 18:14:45 -217.679360 0.1413 BFGS: 93 18:14:46 -217.683588 0.1043 BFGS: 94 18:14:46 -217.686481 0.0826 BFGS: 95 18:14:47 -217.687797 0.0848 BFGS: 96 18:14:47 -217.688819 0.0778 BFGS: 97 18:14:47 -217.689882 0.0585 BFGS: 98 18:14:47 -217.690309 0.0433 BFGS: 99 18:14:48 -217.690583 0.0398 BFGS: 100 18:14:48 -217.690887 0.0472 BFGS: 101 18:14:49 -217.691239 0.0553 BFGS: 102 18:14:50 -217.691520 0.0592 BFGS: 103 18:14:50 -217.691751 0.0580 BFGS: 104 18:14:51 -217.692052 0.0525 BFGS: 105 18:14:51 -217.692549 0.0410 BFGS: 106 18:14:52 -217.693210 0.0426 BFGS: 107 18:14:52 -217.693851 0.0436 BFGS: 108 18:14:53 -217.694377 0.0457 BFGS: 109 18:14:53 -217.694924 0.0424 BFGS: 110 18:14:53 -217.695641 0.0337 BFGS: 111 18:14:54 -217.696416 0.0298 BFGS: 112 18:14:54 -217.696966 0.0313 BFGS: 113 18:14:54 -217.697271 0.0274 BFGS: 114 18:14:55 -217.697488 0.0182 BFGS: 115 18:14:55 -217.697665 0.0105 BFGS: 116 18:14:56 -217.697751 0.0092 BFGS: 117 18:14:56 -217.697769 0.0070 BFGS: 118 18:14:56 -217.697771 0.0049 BFGS: 119 18:14:56 -217.697772 0.0031 BFGS: 120 18:14:56 -217.697773 0.0026 BFGS: 121 18:14:57 -217.697775 0.0021 BFGS: 122 18:14:57 -217.697777 0.0015 BFGS: 123 18:14:58 -217.697778 0.0008 BFGS: 124 18:14:58 -217.697778 0.0004 BFGS: 125 18:14:59 -217.697777 0.0002 BFGS: 126 18:14:59 -217.697777 0.0002 BFGS: 127 18:14:59 -217.697777 0.0001 BFGS: 128 18:15:00 -217.697777 0.0000 BFGS: 129 18:15:00 -217.697777 0.0000 BFGS: 130 18:15:01 -217.697777 0.0000 BFGS: 131 18:15:01 -217.697777 0.0000 BFGS: 132 18:15:02 -217.697777 0.0000 BFGS: 133 18:15:02 -217.697777 0.0000 BFGS: 134 18:15:02 -217.697777 0.0000 BFGS: 135 18:15:03 -217.697777 0.0000 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.