element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A2BC_mC32_15_2ef_f_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3694', '1.8945504', '1.5664505', '122.0958', '0.14306513', '0.56191297', '0.041737418', '0.88476785', '0.089691011', '0.45829874', '0.84407219', '0.43578361', '0.12612982', '0.051477019', '0.13483596'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cs', 'Li'] representative atom coordinates = [[0. 0.14306513 0.25 ] [0. 0.56191297 0.25 ] [0.54173742 0.38476785 0.08969101] [0.95829874 0.34407219 0.43578361] [0.12612982 0.05147702 0.13483596]] spacegroup = 15 cell = [[7.3694, 0, 0], [0, 13.9617, 0], [-6.133642067178, 0, 9.7794556817721]] ========================================= Step Time Energy fmax BFGS: 0 16:06:58 -220.332005 7.2632 BFGS: 1 16:06:59 -221.870414 7.1145 BFGS: 2 16:06:59 -223.172027 6.9686 BFGS: 3 16:06:59 -224.337331 6.8342 BFGS: 4 16:06:59 -225.416723 6.7065 BFGS: 5 16:06:59 -226.431548 6.6470 BFGS: 6 16:06:59 -227.401466 6.5882 BFGS: 7 16:06:59 -228.337806 6.5241 BFGS: 8 16:06:59 -229.247582 6.4585 BFGS: 9 16:06:59 -230.135318 6.4042 BFGS: 10 16:06:59 -231.002574 6.3351 BFGS: 11 16:06:59 -231.852914 6.2666 BFGS: 12 16:06:59 -232.687517 6.1978 BFGS: 13 16:06:59 -233.507075 6.1307 BFGS: 14 16:06:59 -234.312091 6.0642 BFGS: 15 16:06:59 -235.102911 5.9980 BFGS: 16 16:06:59 -235.879389 5.9319 BFGS: 17 16:06:59 -236.641013 5.8667 BFGS: 18 16:06:59 -237.387506 5.8015 BFGS: 19 16:06:59 -238.118616 5.7368 BFGS: 20 16:07:00 -238.834052 5.6716 BFGS: 21 16:07:00 -239.533704 5.6063 BFGS: 22 16:07:00 -240.217078 5.5405 BFGS: 23 16:07:00 -240.884057 5.4745 BFGS: 24 16:07:00 -241.534743 5.4080 BFGS: 25 16:07:00 -242.168908 5.3405 BFGS: 26 16:07:00 -242.786699 5.2718 BFGS: 27 16:07:00 -243.388287 5.2012 BFGS: 28 16:07:00 -243.973552 5.1302 BFGS: 29 16:07:00 -244.542857 5.0569 BFGS: 30 16:07:00 -245.096422 4.9819 BFGS: 31 16:07:00 -245.634636 4.9050 BFGS: 32 16:07:00 -246.158056 4.8262 BFGS: 33 16:07:00 -246.667398 4.7479 BFGS: 34 16:07:00 -247.163000 4.6669 BFGS: 35 16:07:00 -247.645444 4.5822 BFGS: 36 16:07:00 -248.115350 4.4953 BFGS: 37 16:07:00 -248.573416 4.4068 BFGS: 38 16:07:00 -249.020787 4.3177 BFGS: 39 16:07:01 -249.457617 4.2240 BFGS: 40 16:07:01 -249.884909 4.1322 BFGS: 41 16:07:01 -250.303111 4.0361 BFGS: 42 16:07:01 -250.712851 3.9377 BFGS: 43 16:07:01 -251.114984 3.8361 BFGS: 44 16:07:01 -251.510087 3.7306 BFGS: 45 16:07:01 -251.898904 3.6220 BFGS: 46 16:07:01 -252.282278 3.5112 BFGS: 47 16:07:01 -252.660930 3.4009 BFGS: 48 16:07:01 -253.035521 3.2857 BFGS: 49 16:07:01 -253.406436 3.1664 BFGS: 50 16:07:01 -253.774428 3.0445 BFGS: 51 16:07:01 -254.140094 2.9194 BFGS: 52 16:07:01 -254.503934 2.7923 BFGS: 53 16:07:01 -254.866456 2.6621 BFGS: 54 16:07:01 -255.228177 2.5299 BFGS: 55 16:07:02 -255.589758 2.3995 BFGS: 56 16:07:02 -255.951468 2.2630 BFGS: 57 16:07:02 -256.313873 2.1284 BFGS: 58 16:07:02 -256.677118 1.9927 BFGS: 59 16:07:03 -257.041332 1.9387 BFGS: 60 16:07:03 -257.406907 1.9222 BFGS: 61 16:07:03 -257.773829 1.9071 BFGS: 62 16:07:03 -258.142198 1.8994 BFGS: 63 16:07:04 -258.511977 1.8934 BFGS: 64 16:07:04 -258.882282 1.8897 BFGS: 65 16:07:04 -259.244727 1.8880 BFGS: 66 16:07:04 -259.599262 1.8884 BFGS: 67 16:07:04 -259.945931 1.8916 BFGS: 68 16:07:05 -260.284434 1.8926 BFGS: 69 16:07:05 -260.614659 1.8936 BFGS: 70 16:07:05 -260.936348 1.8958 BFGS: 71 16:07:06 -261.249178 1.9577 BFGS: 72 16:07:06 -261.552961 2.0172 BFGS: 73 16:07:06 -261.846977 2.0736 BFGS: 74 16:07:06 -262.130985 2.1266 BFGS: 75 16:07:06 -262.404656 2.1760 BFGS: 76 16:07:07 -262.667746 2.2205 BFGS: 77 16:07:07 -262.920407 2.2611 BFGS: 78 16:07:07 -263.162875 2.4215 BFGS: 79 16:07:07 -263.395681 2.5888 BFGS: 80 16:07:07 -263.619783 2.7558 BFGS: 81 16:07:08 -263.836534 2.9209 BFGS: 82 16:07:08 -264.047538 3.0827 BFGS: 83 16:07:08 -264.254776 3.2399 BFGS: 84 16:07:09 -264.460077 3.3893 BFGS: 85 16:07:09 -264.665345 3.5337 BFGS: 86 16:07:09 -264.872471 3.6706 BFGS: 87 16:07:09 -265.083161 3.7999 BFGS: 88 16:07:09 -265.298888 3.9220 BFGS: 89 16:07:09 -265.520843 4.0376 BFGS: 90 16:07:09 -265.749859 4.1498 BFGS: 91 16:07:10 -265.985465 4.2574 BFGS: 92 16:07:10 -266.226106 4.3652 BFGS: 93 16:07:10 -266.417650 4.4799 BFGS: 94 16:07:10 -267.347308 4.3804 BFGS: 95 16:07:10 -268.438952 4.2996 BFGS: 96 16:07:10 -269.594343 4.2303 BFGS: 97 16:07:11 -270.939771 4.1561 BFGS: 98 16:07:11 -272.454768 4.0825 BFGS: 99 16:07:11 -274.097835 4.0302 BFGS: 100 16:07:11 -275.773392 3.9423 BFGS: 101 16:07:11 -277.370915 3.8618 BFGS: 102 16:07:11 -278.901118 3.7025 BFGS: 103 16:07:12 -280.101969 3.4810 BFGS: 104 16:07:12 -281.100124 3.5663 BFGS: 105 16:07:12 -281.937330 3.5713 BFGS: 106 16:07:12 -282.729819 3.5186 BFGS: 107 16:07:12 -283.509669 3.4228 BFGS: 108 16:07:12 -284.294323 3.3066 BFGS: 109 16:07:13 -285.085782 3.1793 BFGS: 110 16:07:13 -285.888902 3.0684 BFGS: 111 16:07:13 -286.705328 3.2478 BFGS: 112 16:07:13 -287.535157 3.5434 BFGS: 113 16:07:13 -288.376545 3.8549 BFGS: 114 16:07:13 -289.225247 4.1771 BFGS: 115 16:07:13 -290.078681 4.4938 BFGS: 116 16:07:13 -290.938541 4.7842 BFGS: 117 16:07:13 -291.804710 5.0208 BFGS: 118 16:07:13 -292.677658 5.1667 BFGS: 119 16:07:14 -293.550266 5.1733 BFGS: 120 16:07:14 -294.417993 4.9880 BFGS: 121 16:07:14 -295.221985 4.5992 BFGS: 122 16:07:14 -295.861876 4.3495 BFGS: 123 16:07:14 -296.401151 4.1552 BFGS: 124 16:07:14 -296.860964 3.9075 BFGS: 125 16:07:14 -297.294407 3.6762 BFGS: 126 16:07:14 -297.651137 3.3796 BFGS: 127 16:07:14 -297.959204 3.2854 BFGS: 128 16:07:15 -298.211655 2.9147 BFGS: 129 16:07:15 -298.425684 2.8751 BFGS: 130 16:07:15 -298.623026 2.6598 BFGS: 131 16:07:15 -298.785327 2.5423 BFGS: 132 16:07:15 -298.931228 2.4076 BFGS: 133 16:07:15 -299.063837 2.2939 BFGS: 134 16:07:15 -299.189158 2.1842 BFGS: 135 16:07:15 -299.310090 2.0823 BFGS: 136 16:07:15 -299.428854 1.9854 BFGS: 137 16:07:15 -299.546576 1.8942 BFGS: 138 16:07:15 -299.664223 1.8118 BFGS: 139 16:07:15 -299.780808 1.7351 BFGS: 140 16:07:15 -299.897077 1.6618 BFGS: 141 16:07:16 -300.012525 1.6541 BFGS: 142 16:07:16 -300.126366 1.6986 BFGS: 143 16:07:16 -300.238669 1.7412 BFGS: 144 16:07:16 -300.348738 1.7812 BFGS: 145 16:07:16 -300.456573 1.8176 BFGS: 146 16:07:16 -300.561422 1.8501 BFGS: 147 16:07:16 -300.663474 1.8781 BFGS: 148 16:07:16 -300.762740 1.9013 BFGS: 149 16:07:16 -300.859137 1.9187 BFGS: 150 16:07:16 -300.952786 1.9320 BFGS: 151 16:07:16 -301.043800 1.9372 BFGS: 152 16:07:16 -301.132424 1.9372 BFGS: 153 16:07:16 -301.218910 1.9314 BFGS: 154 16:07:16 -301.303645 1.9206 BFGS: 155 16:07:16 -301.386905 1.9036 BFGS: 156 16:07:16 -301.468970 1.8818 BFGS: 157 16:07:16 -301.550290 1.8540 BFGS: 158 16:07:16 -301.631001 1.8211 BFGS: 159 16:07:16 -301.711435 1.7826 BFGS: 160 16:07:16 -301.791451 1.7406 BFGS: 161 16:07:17 -301.871585 1.6987 BFGS: 162 16:07:17 -301.951379 1.6477 BFGS: 163 16:07:17 -302.030569 1.5929 BFGS: 164 16:07:17 -302.108589 1.5765 BFGS: 165 16:07:17 -302.185530 1.5883 BFGS: 166 16:07:17 -302.261493 1.5962 BFGS: 167 16:07:17 -302.336533 1.5989 BFGS: 168 16:07:17 -302.410624 1.5967 BFGS: 169 16:07:17 -302.483753 1.5884 BFGS: 170 16:07:17 -302.555864 1.5766 BFGS: 171 16:07:17 -302.626937 1.5568 BFGS: 172 16:07:17 -302.696865 1.5314 BFGS: 173 16:07:17 -302.765564 1.4996 BFGS: 174 16:07:17 -302.832967 1.4599 BFGS: 175 16:07:17 -302.899074 1.4144 BFGS: 176 16:07:17 -302.963706 1.3611 BFGS: 177 16:07:17 -303.027026 1.3001 BFGS: 178 16:07:17 -303.087870 1.2298 BFGS: 179 16:07:17 -303.145228 1.1557 BFGS: 180 16:07:17 -303.199189 1.0754 BFGS: 181 16:07:17 -303.249753 0.9900 BFGS: 182 16:07:18 -303.297246 0.9030 BFGS: 183 16:07:18 -303.341266 0.8100 BFGS: 184 16:07:18 -303.382420 0.7203 BFGS: 185 16:07:18 -303.419985 0.6352 BFGS: 186 16:07:18 -303.454587 0.6845 BFGS: 187 16:07:18 -303.485606 0.7248 BFGS: 188 16:07:18 -303.513418 0.7403 BFGS: 189 16:07:18 -303.535171 0.7173 BFGS: 190 16:07:18 -303.553619 0.6164 BFGS: 191 16:07:18 -303.570151 0.5014 BFGS: 192 16:07:18 -303.581064 0.3769 BFGS: 193 16:07:18 -303.592137 0.3200 BFGS: 194 16:07:18 -303.604138 0.2961 BFGS: 195 16:07:18 -303.613872 0.2678 BFGS: 196 16:07:18 -303.622231 0.2354 BFGS: 197 16:07:18 -303.629452 0.1958 BFGS: 198 16:07:18 -303.635568 0.1764 BFGS: 199 16:07:18 -303.640773 0.1733 BFGS: 200 16:07:19 -303.645187 0.1904 BFGS: 201 16:07:19 -303.648895 0.1869 BFGS: 202 16:07:19 -303.652697 0.1596 BFGS: 203 16:07:19 -303.654959 0.1141 BFGS: 204 16:07:19 -303.655547 0.0890 BFGS: 205 16:07:19 -303.655732 0.0724 BFGS: 206 16:07:19 -303.655920 0.0583 BFGS: 207 16:07:19 -303.656214 0.0340 BFGS: 208 16:07:19 -303.656444 0.0321 BFGS: 209 16:07:19 -303.656585 0.0234 BFGS: 210 16:07:19 -303.656649 0.0145 BFGS: 211 16:07:19 -303.656683 0.0116 BFGS: 212 16:07:19 -303.656696 0.0064 BFGS: 213 16:07:19 -303.656701 0.0025 BFGS: 214 16:07:19 -303.656703 0.0010 BFGS: 215 16:07:19 -303.656703 0.0005 BFGS: 216 16:07:19 -303.656703 0.0003 BFGS: 217 16:07:19 -303.656703 0.0002 BFGS: 218 16:07:20 -303.656703 0.0001 BFGS: 219 16:07:20 -303.656703 0.0001 BFGS: 220 16:07:20 -303.656703 0.0000 BFGS: 221 16:07:20 -303.656703 0.0000 BFGS: 222 16:07:20 -303.656703 0.0000 BFGS: 223 16:07:20 -303.656703 0.0000 BFGS: 224 16:07:20 -303.656703 0.0000 BFGS: 225 16:07:20 -303.656703 0.0000 BFGS: 226 16:07:20 -303.656703 0.0000 BFGS: 227 16:07:20 -303.656703 0.0000 Minimization converged after 227 steps. Maximum force component: 4.6112713084782195e-09 eV/Angstrom Maximum stress component: 4.5843844546848026e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[3.87226196e-17 2.11377240e-01 2.50000000e-01] [5.00000000e-01 7.11377240e-01 2.50000000e-01] [1.00000000e+00 7.88622760e-01 7.50000000e-01] [5.00000000e-01 2.88622760e-01 7.50000000e-01] [4.05507025e-17 5.17322143e-01 2.50000000e-01] [5.00000000e-01 1.73221432e-02 2.50000000e-01] [1.00000000e+00 4.82677857e-01 7.50000000e-01] [5.00000000e-01 9.82677857e-01 7.50000000e-01] [6.43766294e-01 4.60666262e-01 8.44226186e-02] [3.56233706e-01 4.60666262e-01 4.15577381e-01] [1.43766294e-01 9.60666262e-01 8.44226186e-02] [8.56233706e-01 9.60666262e-01 4.15577381e-01] [3.56233706e-01 5.39333738e-01 9.15577381e-01] [6.43766294e-01 5.39333738e-01 5.84422619e-01] [8.56233706e-01 3.93337383e-02 9.15577381e-01] [1.43766294e-01 3.93337383e-02 5.84422619e-01] [8.96186744e-01 3.62130677e-01 4.47475987e-01] [1.03813256e-01 3.62130677e-01 5.25240126e-02] [3.96186744e-01 8.62130677e-01 4.47475987e-01] [6.03813256e-01 8.62130677e-01 5.25240126e-02] [1.03813256e-01 6.37869323e-01 5.52524013e-01] [8.96186744e-01 6.37869323e-01 9.47475987e-01] [6.03813256e-01 1.37869323e-01 5.52524013e-01] [3.96186744e-01 1.37869323e-01 9.47475987e-01] [1.00408995e-01 8.95050620e-02 1.67779570e-01] [8.99591005e-01 8.95050620e-02 3.32220430e-01] [6.00408995e-01 5.89505062e-01 1.67779570e-01] [3.99591005e-01 5.89505062e-01 3.32220430e-01] [8.99591005e-01 9.10494938e-01 8.32220430e-01] [1.00408995e-01 9.10494938e-01 6.67779570e-01] [3.99591005e-01 4.10494938e-01 8.32220430e-01] [6.00408995e-01 4.10494938e-01 6.67779570e-01]] cellpar = Cell([[5.927575791904725, -1.3815062739425219e-17, -0.17439411832479626], [-3.541846728070922e-17, 15.439891325420158, -1.0588241892473076e-16], [-5.281330026705078, -5.910162735343744e-17, 8.678537831073443]]) forces = [[ 1.91822058e-27 -8.33828951e-10 5.72052466e-27] [ 1.91536178e-27 -8.33828951e-10 5.72144922e-27] [-1.92003781e-27 8.33828951e-10 -5.72131165e-27] [-1.92055859e-27 8.33828951e-10 -5.72045588e-27] [ 1.05687122e-26 -4.61127131e-09 3.16230729e-26] [ 1.06061204e-26 -4.61127131e-09 3.16219723e-26] [-1.05967683e-26 4.61127131e-09 -3.16222474e-26] [-1.05640361e-26 4.61127131e-09 -3.16232105e-26] [-6.16437447e-10 -6.80098457e-11 -3.32064213e-10] [ 6.16437447e-10 -6.80098457e-11 3.32064213e-10] [-6.16437447e-10 -6.80098457e-11 -3.32064213e-10] [ 6.16437447e-10 -6.80098457e-11 3.32064213e-10] [ 6.16437447e-10 6.80098457e-11 3.32064213e-10] [-6.16437447e-10 6.80098457e-11 -3.32064213e-10] [ 6.16437447e-10 6.80098457e-11 3.32064213e-10] [-6.16437447e-10 6.80098457e-11 -3.32064213e-10] [ 1.60616825e-10 2.53304618e-09 2.88485104e-09] [-1.60616825e-10 2.53304618e-09 -2.88485104e-09] [ 1.60616825e-10 2.53304618e-09 2.88485104e-09] [-1.60616825e-10 2.53304618e-09 -2.88485104e-09] [-1.60616825e-10 -2.53304618e-09 -2.88485104e-09] [ 1.60616825e-10 -2.53304618e-09 2.88485104e-09] [-1.60616825e-10 -2.53304618e-09 -2.88485104e-09] [ 1.60616825e-10 -2.53304618e-09 2.88485104e-09] [-5.79177953e-10 -7.97667763e-12 -2.23096594e-09] [ 5.79177953e-10 -7.97667763e-12 2.23096594e-09] [-5.79177953e-10 -7.97667763e-12 -2.23096594e-09] [ 5.79177953e-10 -7.97667763e-12 2.23096594e-09] [ 5.79177953e-10 7.97667763e-12 2.23096594e-09] [-5.79177953e-10 7.97667763e-12 -2.23096594e-09] [ 5.79177953e-10 7.97667763e-12 2.23096594e-09] [-5.79177953e-10 7.97667763e-12 -2.23096594e-09]] stress = [-2.70923507e-11 4.58438445e-11 1.82580272e-11 -2.89065734e-28 -3.56210594e-11 -5.64625871e-28] energy per atom = -9.489271966838638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0