element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A5B3C2_mC20_8_a2b_ab_b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3282', '3.3332742', '0.81612128', '144.7989', '0.24097019', '0.75469531', '0.74167038', '0.75723369', '0.24404848', '0.11965273', '0.25522148', '0.74540005', '0.25771377', '0.67254144', '0.74478487', '0.12486553', '0.26560484', '0.24482632', '0.21561817', '0.28596774'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Li'] representative atom coordinates = [[0.75902981 0. 0.24530469] [0.75595152 0.11965273 0.74477852] [0.25459995 0.25771377 0.32745856] [0.25832962 0. 0.24276631] [0.25521513 0.12486553 0.73439516] [0.75517368 0.21561817 0.71403226]] spacegroup = 8 cell = [[7.3282, 0, 0], [0, 24.4269, 0], [-4.8870323059236, 0, 3.4475625782369]] ========================================= Step Time Energy fmax BFGS: 0 17:00:59 -134.966358 6.422726 BFGS: 1 17:00:59 -136.835285 5.624844 BFGS: 2 17:01:00 -138.725424 5.309674 BFGS: 3 17:01:00 -140.337626 5.414790 BFGS: 4 17:01:00 -141.743368 5.485005 BFGS: 5 17:01:01 -142.986946 5.515619 BFGS: 6 17:01:01 -144.099982 5.521291 BFGS: 7 17:01:01 -145.102116 5.509877 BFGS: 8 17:01:01 -146.007903 5.477356 BFGS: 9 17:01:01 -146.830972 5.436922 BFGS: 10 17:01:02 -147.582841 5.381529 BFGS: 11 17:01:02 -148.271938 5.315149 BFGS: 12 17:01:03 -148.907203 5.237939 BFGS: 13 17:01:03 -149.496665 5.154265 BFGS: 14 17:01:03 -150.047464 5.065947 BFGS: 15 17:01:04 -150.565278 4.976956 BFGS: 16 17:01:04 -151.055012 4.877729 BFGS: 17 17:01:04 -151.520176 4.776499 BFGS: 18 17:01:04 -151.964036 4.672978 BFGS: 19 17:01:04 -152.389020 4.564739 BFGS: 20 17:01:05 -152.796931 4.455774 BFGS: 21 17:01:05 -153.189377 4.344749 BFGS: 22 17:01:05 -153.567576 4.233102 BFGS: 23 17:01:05 -153.932388 4.119144 BFGS: 24 17:01:06 -154.284735 4.005448 BFGS: 25 17:01:06 -154.625335 3.892677 BFGS: 26 17:01:07 -154.954729 3.778510 BFGS: 27 17:01:07 -155.273232 3.663386 BFGS: 28 17:01:07 -155.581301 3.549293 BFGS: 29 17:01:07 -155.879336 3.435797 BFGS: 30 17:01:08 -156.167624 3.321366 BFGS: 31 17:01:08 -156.446546 3.207688 BFGS: 32 17:01:08 -156.716465 3.094999 BFGS: 33 17:01:09 -156.977752 2.983486 BFGS: 34 17:01:09 -157.230862 2.874749 BFGS: 35 17:01:09 -157.476190 2.767168 BFGS: 36 17:01:10 -157.714117 2.661375 BFGS: 37 17:01:10 -157.945039 2.557869 BFGS: 38 17:01:10 -158.169345 2.456354 BFGS: 39 17:01:11 -158.387511 2.357067 BFGS: 40 17:01:11 -158.599755 2.259011 BFGS: 41 17:01:11 -158.806510 2.165502 BFGS: 42 17:01:12 -159.007991 2.080907 BFGS: 43 17:01:12 -159.204500 2.046720 BFGS: 44 17:01:13 -159.396294 2.012263 BFGS: 45 17:01:13 -159.583587 1.977385 BFGS: 46 17:01:13 -159.766596 1.941981 BFGS: 47 17:01:13 -159.945573 1.907431 BFGS: 48 17:01:14 -160.120581 1.870863 BFGS: 49 17:01:14 -160.291750 1.837715 BFGS: 50 17:01:14 -160.458974 1.860983 BFGS: 51 17:01:15 -160.622419 1.878536 BFGS: 52 17:01:15 -160.781867 1.890806 BFGS: 53 17:01:15 -160.937525 1.894172 BFGS: 54 17:01:15 -161.089167 1.895258 BFGS: 55 17:01:15 -161.236651 1.891098 BFGS: 56 17:01:16 -161.379923 1.880682 BFGS: 57 17:01:16 -161.518851 1.863655 BFGS: 58 17:01:17 -161.653287 1.839637 BFGS: 59 17:01:17 -161.782936 1.809067 BFGS: 60 17:01:17 -161.907523 1.772571 BFGS: 61 17:01:18 -162.026868 1.725899 BFGS: 62 17:01:18 -162.140771 1.683483 BFGS: 63 17:01:18 -162.248977 1.626470 BFGS: 64 17:01:19 -162.351119 1.559229 BFGS: 65 17:01:19 -162.446851 1.483880 BFGS: 66 17:01:19 -162.535164 1.396500 BFGS: 67 17:01:20 -162.615643 1.296095 BFGS: 68 17:01:20 -162.687629 1.177532 BFGS: 69 17:01:20 -162.750130 1.035195 BFGS: 70 17:01:21 -162.801140 0.866795 BFGS: 71 17:01:21 -162.841246 0.652516 BFGS: 72 17:01:22 -162.872718 0.357213 BFGS: 73 17:01:22 -162.889381 0.189505 BFGS: 74 17:01:23 -162.900628 0.156537 BFGS: 75 17:01:23 -162.903284 0.108189 BFGS: 76 17:01:23 -162.904341 0.089591 BFGS: 77 17:01:23 -162.905001 0.059820 BFGS: 78 17:01:24 -162.905573 0.053163 BFGS: 79 17:01:24 -162.905841 0.042491 BFGS: 80 17:01:24 -162.905965 0.024728 BFGS: 81 17:01:24 -162.906036 0.013269 BFGS: 82 17:01:25 -162.906077 0.010752 BFGS: 83 17:01:25 -162.906097 0.010312 BFGS: 84 17:01:25 -162.906106 0.004715 BFGS: 85 17:01:25 -162.906110 0.002017 BFGS: 86 17:01:26 -162.906111 0.001226 BFGS: 87 17:01:26 -162.906111 0.000908 BFGS: 88 17:01:26 -162.906111 0.000877 BFGS: 89 17:01:27 -162.906111 0.000723 BFGS: 90 17:01:27 -162.906111 0.000737 BFGS: 91 17:01:27 -162.906111 0.000499 BFGS: 92 17:01:28 -162.906111 0.000244 BFGS: 93 17:01:28 -162.906111 0.000183 BFGS: 94 17:01:28 -162.906111 0.000228 BFGS: 95 17:01:29 -162.906111 0.000188 BFGS: 96 17:01:29 -162.906111 0.000084 BFGS: 97 17:01:30 -162.906111 0.000055 BFGS: 98 17:01:30 -162.906111 0.000042 BFGS: 99 17:01:30 -162.906111 0.000040 BFGS: 100 17:01:31 -162.906111 0.000045 BFGS: 101 17:01:31 -162.906111 0.000031 BFGS: 102 17:01:31 -162.906111 0.000010 BFGS: 103 17:01:32 -162.906111 0.000003 BFGS: 104 17:01:32 -162.906111 0.000001 BFGS: 105 17:01:32 -162.906111 0.000001 BFGS: 106 17:01:33 -162.906111 0.000001 BFGS: 107 17:01:33 -162.906111 0.000001 BFGS: 108 17:01:33 -162.906111 0.000001 BFGS: 109 17:01:34 -162.906111 0.000001 BFGS: 110 17:01:34 -162.906111 0.000001 BFGS: 111 17:01:34 -162.906111 0.000001 BFGS: 112 17:01:35 -162.906111 0.000001 BFGS: 113 17:01:35 -162.906111 0.000000 BFGS: 114 17:01:36 -162.906111 0.000000 BFGS: 115 17:01:36 -162.906111 0.000000 BFGS: 116 17:01:36 -162.906111 0.000000 BFGS: 117 17:01:36 -162.906111 0.000000 BFGS: 118 17:01:37 -162.906111 0.000000 BFGS: 119 17:01:37 -162.906111 0.000000 BFGS: 120 17:01:37 -162.906111 0.000000 BFGS: 121 17:01:38 -162.906111 0.000000 BFGS: 122 17:01:38 -162.906111 0.000000 BFGS: 123 17:01:39 -162.906111 0.000000 BFGS: 124 17:01:39 -162.906111 0.000000 BFGS: 125 17:01:39 -162.906111 0.000000 BFGS: 126 17:01:40 -162.906111 0.000000 BFGS: 127 17:01:41 -162.906111 0.000000 BFGS: 128 17:01:41 -162.906111 0.000000 BFGS: 129 17:01:41 -162.906111 0.000000 BFGS: 130 17:01:41 -162.906111 0.000000 BFGS: 131 17:01:42 -162.906111 0.000000 BFGS: 132 17:01:42 -162.906111 0.000000 BFGS: 133 17:01:42 -162.906111 0.000000 BFGS: 134 17:01:43 -162.906111 0.000000 BFGS: 135 17:01:43 -162.906111 0.000000 BFGS: 136 17:01:43 -162.906111 0.000000 BFGS: 137 17:01:43 -162.906111 0.000000 BFGS: 138 17:01:44 -162.906111 0.000000 BFGS: 139 17:01:44 -162.906111 0.000000 BFGS: 140 17:01:45 -162.906111 0.000000 BFGS: 141 17:01:45 -162.906111 0.000000 BFGS: 142 17:01:46 -162.906111 0.000000 BFGS: 143 17:01:46 -162.906111 0.000000 BFGS: 144 17:01:46 -162.906111 0.000000 BFGS: 145 17:01:47 -162.906111 0.000000 BFGS: 146 17:01:47 -162.906111 0.000000 BFGS: 147 17:01:48 -162.906111 0.000000 BFGS: 148 17:01:48 -162.906111 0.000000 BFGS: 149 17:01:48 -162.906111 0.000000 BFGS: 150 17:01:49 -162.906111 0.000000 BFGS: 151 17:01:49 -162.906111 0.000000 BFGS: 152 17:01:50 -162.906111 0.000000 BFGS: 153 17:01:50 -162.906111 0.000000 BFGS: 154 17:01:51 -162.906111 0.000000 BFGS: 155 17:01:51 -162.906111 0.000000 BFGS: 156 17:01:52 -162.906111 0.000000 BFGS: 157 17:01:52 -162.906111 0.000000 BFGS: 158 17:01:52 -162.906111 0.000000 BFGS: 159 17:01:53 -162.906111 0.000000 BFGS: 160 17:01:53 -162.906111 0.000000 BFGS: 161 17:01:53 -162.906111 0.000000 Minimization converged after 161 steps. Maximum force component: 1.0342437194589112e-08 eV/Angstrom Maximum stress component: 9.512468650387262e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li'] basis = [[7.55923999e-01 0.00000000e+00 2.52940000e-01] [2.55923999e-01 5.00000000e-01 2.52940000e-01] [7.55923999e-01 1.13392528e-01 7.52940000e-01] [7.55923999e-01 8.86607472e-01 7.52940000e-01] [2.55923999e-01 6.13392528e-01 7.52940000e-01] [2.55923999e-01 3.86607472e-01 7.52940000e-01] [2.55923999e-01 2.47880233e-01 2.52940000e-01] [2.55923999e-01 7.52119767e-01 2.52940000e-01] [7.55923999e-01 7.47880233e-01 2.52940000e-01] [7.55923999e-01 2.52119767e-01 2.52940000e-01] [2.55923999e-01 1.71654096e-18 2.52940000e-01] [7.55923999e-01 5.00000000e-01 2.52940000e-01] [2.55923999e-01 1.47010561e-01 7.52940000e-01] [2.55923999e-01 8.52989439e-01 7.52940000e-01] [7.55923999e-01 6.47010561e-01 7.52940000e-01] [7.55923999e-01 3.52989439e-01 7.52940000e-01] [7.55923999e-01 2.12292093e-01 7.52940000e-01] [7.55923999e-01 7.87707907e-01 7.52940000e-01] [2.55923999e-01 7.12292093e-01 7.52940000e-01] [2.55923999e-01 2.87707907e-01 7.52940000e-01]] cellpar = Cell([[6.445193222363184, 4.3818981529713754e-16, 0.8834238753543957], [1.987306706032025e-15, 24.176253232250666, 7.404568423097806e-15], [-3.882799132480497, 8.009367133629115e-16, 2.7433109799026694]]) forces = [[ 1.03424372e-08 -2.05241843e-24 -7.05808886e-09] [ 1.03424372e-08 -2.05241843e-24 -7.05808886e-09] [-2.29893212e-10 1.03999703e-09 2.24142821e-11] [-2.29893212e-10 -1.03999703e-09 2.24142821e-11] [-2.29893212e-10 1.03999703e-09 2.24142821e-11] [-2.29893212e-10 -1.03999703e-09 2.24142821e-11] [-3.62859192e-09 -7.41090850e-10 2.60707139e-09] [-3.62859192e-09 7.41090850e-10 2.60707139e-09] [-3.62859192e-09 -7.41090850e-10 2.60707139e-09] [-3.62859192e-09 7.41090850e-10 2.60707139e-09] [ 9.41305483e-09 -1.87023500e-24 -6.43075929e-09] [ 9.41305483e-09 -1.87023500e-24 -6.43075929e-09] [-6.60396632e-10 3.61139262e-09 3.32291129e-10] [-6.60396632e-10 -3.61139262e-09 3.32291129e-10] [-6.60396632e-10 3.61139262e-09 3.32291129e-10] [-6.60396632e-10 -3.61139262e-09 3.32291129e-10] [-5.35886509e-09 7.60424440e-10 3.78264788e-09] [-5.35886509e-09 -7.60424440e-10 3.78264788e-09] [-5.35886509e-09 7.60424440e-10 3.78264788e-09] [-5.35886509e-09 -7.60424440e-10 3.78264788e-09]] stress = [-1.27290123e-11 2.27144959e-11 9.51246865e-11 -2.28778457e-26 2.91670424e-11 1.18305531e-26] energy per atom = -8.145305570747807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3C2_mC20_8_a2b_ab_b, while relaxed is A5B3C2_oI20_71_aef_bf_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.