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 13:57:39 -134.966358 6.4227 BFGS: 1 13:57:39 -136.835285 5.6248 BFGS: 2 13:57:39 -138.725424 5.3097 BFGS: 3 13:57:39 -140.337626 5.4148 BFGS: 4 13:57:39 -141.743368 5.4850 BFGS: 5 13:57:39 -142.986946 5.5156 BFGS: 6 13:57:39 -144.099982 5.5213 BFGS: 7 13:57:39 -145.102116 5.5099 BFGS: 8 13:57:39 -146.007903 5.4774 BFGS: 9 13:57:39 -146.830972 5.4369 BFGS: 10 13:57:40 -147.582841 5.3815 BFGS: 11 13:57:40 -148.271938 5.3151 BFGS: 12 13:57:40 -148.907203 5.2379 BFGS: 13 13:57:40 -149.496665 5.1543 BFGS: 14 13:57:40 -150.047464 5.0659 BFGS: 15 13:57:40 -150.565278 4.9770 BFGS: 16 13:57:40 -151.055012 4.8777 BFGS: 17 13:57:40 -151.520176 4.7765 BFGS: 18 13:57:40 -151.964036 4.6730 BFGS: 19 13:57:40 -152.389020 4.5647 BFGS: 20 13:57:40 -152.796931 4.4558 BFGS: 21 13:57:40 -153.189377 4.3447 BFGS: 22 13:57:40 -153.567576 4.2331 BFGS: 23 13:57:40 -153.932388 4.1191 BFGS: 24 13:57:40 -154.284735 4.0054 BFGS: 25 13:57:40 -154.625335 3.8927 BFGS: 26 13:57:40 -154.954729 3.7785 BFGS: 27 13:57:40 -155.273232 3.6634 BFGS: 28 13:57:40 -155.581301 3.5493 BFGS: 29 13:57:40 -155.879336 3.4358 BFGS: 30 13:57:40 -156.167624 3.3214 BFGS: 31 13:57:40 -156.446546 3.2077 BFGS: 32 13:57:40 -156.716465 3.0950 BFGS: 33 13:57:40 -156.977752 2.9835 BFGS: 34 13:57:40 -157.230862 2.8747 BFGS: 35 13:57:40 -157.476190 2.7672 BFGS: 36 13:57:40 -157.714117 2.6614 BFGS: 37 13:57:40 -157.945039 2.5579 BFGS: 38 13:57:40 -158.169345 2.4564 BFGS: 39 13:57:40 -158.387511 2.3571 BFGS: 40 13:57:40 -158.599755 2.2590 BFGS: 41 13:57:40 -158.806510 2.1655 BFGS: 42 13:57:40 -159.007991 2.0809 BFGS: 43 13:57:40 -159.204500 2.0467 BFGS: 44 13:57:40 -159.396294 2.0123 BFGS: 45 13:57:40 -159.583587 1.9774 BFGS: 46 13:57:40 -159.766596 1.9420 BFGS: 47 13:57:40 -159.945573 1.9074 BFGS: 48 13:57:40 -160.120581 1.8709 BFGS: 49 13:57:40 -160.291750 1.8377 BFGS: 50 13:57:41 -160.458974 1.8610 BFGS: 51 13:57:41 -160.622419 1.8785 BFGS: 52 13:57:41 -160.781867 1.8908 BFGS: 53 13:57:41 -160.937525 1.8942 BFGS: 54 13:57:41 -161.089167 1.8953 BFGS: 55 13:57:41 -161.236651 1.8911 BFGS: 56 13:57:41 -161.379923 1.8807 BFGS: 57 13:57:41 -161.518851 1.8637 BFGS: 58 13:57:41 -161.653287 1.8396 BFGS: 59 13:57:41 -161.782936 1.8091 BFGS: 60 13:57:41 -161.907523 1.7726 BFGS: 61 13:57:41 -162.026868 1.7259 BFGS: 62 13:57:41 -162.140771 1.6835 BFGS: 63 13:57:41 -162.248977 1.6265 BFGS: 64 13:57:41 -162.351119 1.5592 BFGS: 65 13:57:41 -162.446851 1.4839 BFGS: 66 13:57:41 -162.535164 1.3965 BFGS: 67 13:57:41 -162.615643 1.2961 BFGS: 68 13:57:41 -162.687629 1.1775 BFGS: 69 13:57:41 -162.750130 1.0352 BFGS: 70 13:57:41 -162.801140 0.8668 BFGS: 71 13:57:41 -162.841246 0.6525 BFGS: 72 13:57:41 -162.872718 0.3572 BFGS: 73 13:57:41 -162.889381 0.1895 BFGS: 74 13:57:41 -162.900628 0.1565 BFGS: 75 13:57:41 -162.903284 0.1082 BFGS: 76 13:57:41 -162.904341 0.0896 BFGS: 77 13:57:41 -162.905001 0.0598 BFGS: 78 13:57:41 -162.905573 0.0532 BFGS: 79 13:57:41 -162.905841 0.0425 BFGS: 80 13:57:42 -162.905965 0.0247 BFGS: 81 13:57:42 -162.906036 0.0133 BFGS: 82 13:57:42 -162.906077 0.0108 BFGS: 83 13:57:42 -162.906097 0.0103 BFGS: 84 13:57:42 -162.906106 0.0047 BFGS: 85 13:57:42 -162.906110 0.0020 BFGS: 86 13:57:42 -162.906111 0.0012 BFGS: 87 13:57:42 -162.906111 0.0009 BFGS: 88 13:57:42 -162.906111 0.0009 BFGS: 89 13:57:42 -162.906111 0.0007 BFGS: 90 13:57:42 -162.906111 0.0007 BFGS: 91 13:57:42 -162.906111 0.0005 BFGS: 92 13:57:42 -162.906111 0.0002 BFGS: 93 13:57:42 -162.906111 0.0002 BFGS: 94 13:57:42 -162.906111 0.0002 BFGS: 95 13:57:42 -162.906111 0.0002 BFGS: 96 13:57:42 -162.906111 0.0001 BFGS: 97 13:57:43 -162.906111 0.0001 BFGS: 98 13:57:43 -162.906111 0.0000 BFGS: 99 13:57:43 -162.906111 0.0000 BFGS: 100 13:57:43 -162.906111 0.0000 BFGS: 101 13:57:43 -162.906111 0.0000 BFGS: 102 13:57:43 -162.906111 0.0000 BFGS: 103 13:57:43 -162.906111 0.0000 BFGS: 104 13:57:43 -162.906111 0.0000 BFGS: 105 13:57:43 -162.906111 0.0000 BFGS: 106 13:57:43 -162.906111 0.0000 BFGS: 107 13:57:43 -162.906111 0.0000 BFGS: 108 13:57:43 -162.906111 0.0000 BFGS: 109 13:57:43 -162.906111 0.0000 BFGS: 110 13:57:44 -162.906111 0.0000 BFGS: 111 13:57:44 -162.906111 0.0000 BFGS: 112 13:57:44 -162.906111 0.0000 BFGS: 113 13:57:44 -162.906111 0.0000 BFGS: 114 13:57:44 -162.906111 0.0000 BFGS: 115 13:57:44 -162.906111 0.0000 BFGS: 116 13:57:44 -162.906111 0.0000 BFGS: 117 13:57:44 -162.906111 0.0000 BFGS: 118 13:57:44 -162.906111 0.0000 BFGS: 119 13:57:44 -162.906111 0.0000 BFGS: 120 13:57:45 -162.906111 0.0000 BFGS: 121 13:57:45 -162.906111 0.0000 BFGS: 122 13:57:45 -162.906111 0.0000 BFGS: 123 13:57:45 -162.906111 0.0000 BFGS: 124 13:57:45 -162.906111 0.0000 BFGS: 125 13:57:45 -162.906111 0.0000 BFGS: 126 13:57:45 -162.906111 0.0000 BFGS: 127 13:57:45 -162.906111 0.0000 BFGS: 128 13:57:45 -162.906111 0.0000 BFGS: 129 13:57:45 -162.906111 0.0000 BFGS: 130 13:57:45 -162.906111 0.0000 BFGS: 131 13:57:45 -162.906111 0.0000 BFGS: 132 13:57:45 -162.906111 0.0000 BFGS: 133 13:57:45 -162.906111 0.0000 BFGS: 134 13:57:45 -162.906111 0.0000 BFGS: 135 13:57:46 -162.906111 0.0000 BFGS: 136 13:57:46 -162.906111 0.0000 BFGS: 137 13:57:46 -162.906111 0.0000 BFGS: 138 13:57:46 -162.906111 0.0000 BFGS: 139 13:57:46 -162.906111 0.0000 BFGS: 140 13:57:46 -162.906111 0.0000 BFGS: 141 13:57:46 -162.906111 0.0000 BFGS: 142 13:57:46 -162.906111 0.0000 BFGS: 143 13:57:46 -162.906111 0.0000 BFGS: 144 13:57:46 -162.906111 0.0000 BFGS: 145 13:57:46 -162.906111 0.0000 BFGS: 146 13:57:46 -162.906111 0.0000 BFGS: 147 13:57:47 -162.906111 0.0000 BFGS: 148 13:57:47 -162.906111 0.0000 BFGS: 149 13:57:47 -162.906111 0.0000 BFGS: 150 13:57:47 -162.906111 0.0000 BFGS: 151 13:57:47 -162.906111 0.0000 BFGS: 152 13:57:47 -162.906111 0.0000 BFGS: 153 13:57:47 -162.906111 0.0000 BFGS: 154 13:57:47 -162.906111 0.0000 BFGS: 155 13:57:47 -162.906111 0.0000 BFGS: 156 13:57:47 -162.906111 0.0000 BFGS: 157 13:57:47 -162.906111 0.0000 BFGS: 158 13:57:48 -162.906111 0.0000 BFGS: 159 13:57:48 -162.906111 0.0000 BFGS: 160 13:57:48 -162.906111 0.0000 BFGS: 161 13:57:48 -162.906111 0.0000 Minimization converged after 161 steps. Maximum force component: 1.034241987771202e-08 eV/Angstrom Maximum stress component: 9.512486124302732e-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([[6.445193222363221, 4.349272194526643e-16, 0.8834238753540724], [1.976684658212114e-15, 24.176253232250655, 7.36730444685797e-15], [-3.8827991324803564, 7.975795635806909e-16, 2.7433109799028648]]) forces = [[ 1.03424199e-08 -2.04387909e-24 -7.05808173e-09] [ 1.03424199e-08 -2.04387909e-24 -7.05808173e-09] [-2.29894224e-10 1.03997586e-09 2.24382058e-11] [-2.29894224e-10 -1.03997586e-09 2.24382058e-11] [-2.29894224e-10 1.03997586e-09 2.24382058e-11] [-2.29894224e-10 -1.03997586e-09 2.24382058e-11] [-3.62860709e-09 -7.41041473e-10 2.60705662e-09] [-3.62860709e-09 7.41041473e-10 2.60705662e-09] [-3.62860709e-09 -7.41041473e-10 2.60705662e-09] [-3.62860709e-09 7.41041473e-10 2.60705662e-09] [ 9.41305754e-09 -1.86245718e-24 -6.43077084e-09] [ 9.41305754e-09 -1.86245718e-24 -6.43077084e-09] [-6.60378650e-10 3.61146295e-09 3.32271419e-10] [-6.60378650e-10 -3.61146295e-09 3.32271419e-10] [-6.60378650e-10 3.61146295e-09 3.32271419e-10] [-6.60378650e-10 -3.61146295e-09 3.32271419e-10] [-5.35885831e-09 7.60494614e-10 3.78266076e-09] [-5.35885831e-09 -7.60494614e-10 3.78266076e-09] [-5.35885831e-09 7.60494614e-10 3.78266076e-09] [-5.35885831e-09 -7.60494614e-10 3.78266076e-09]] stress = [-1.27355284e-11 2.27127418e-11 9.51248612e-11 -3.04360385e-26 2.91662288e-11 1.09630918e-26] energy per atom = -8.145305570747803 =============================================== 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.