element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: A3B4C_mP16_11_a2e_2ef_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.5545', '0.53230226', '0.29626591', '98.4928', '0.45743075', '0.22714992', '0.73918557', '0.87100239', '0.18731799', '0.092092217', '0.90708465', '0.45408229', '0.26077177', '0.62855013', '0.63841968', '0.99355906', '0.32073264'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.45743075 0.25 0.23028083] [0.73918557 0.25 0.86818318] [0.18731799 0.25 0.09522577] [0.90708465 0.25 0.45300236] [0.36158032 0.00644094 0.68231296] [0.26077177 0.25 0.63222164]] spacegroup = 11 cell = [[17.5568, 0, 0], [0, 9.3443, 0], [-0.77263213429199, 0, 5.1430885881015]] ========================================= Step Time Energy fmax BFGS: 0 16:32:35 -62.946104 4.1647 BFGS: 1 16:32:35 -63.606775 4.1356 BFGS: 2 16:32:35 -64.249010 4.0965 BFGS: 3 16:32:35 -64.870665 4.0511 BFGS: 4 16:32:35 -65.469947 3.9959 BFGS: 5 16:32:35 -66.045392 3.9320 BFGS: 6 16:32:35 -66.596478 3.8612 BFGS: 7 16:32:35 -67.123068 3.7886 BFGS: 8 16:32:35 -67.624784 3.7052 BFGS: 9 16:32:35 -68.101883 3.6179 BFGS: 10 16:32:35 -68.554064 3.5236 BFGS: 11 16:32:35 -68.981118 3.4263 BFGS: 12 16:32:35 -69.382459 3.3236 BFGS: 13 16:32:35 -69.757479 3.2139 BFGS: 14 16:32:35 -70.105645 3.1002 BFGS: 15 16:32:35 -70.426771 2.9828 BFGS: 16 16:32:35 -70.721076 2.8626 BFGS: 17 16:32:35 -70.988799 2.7341 BFGS: 18 16:32:35 -71.230660 2.6033 BFGS: 19 16:32:35 -71.447772 2.4700 BFGS: 20 16:32:35 -71.641671 2.3332 BFGS: 21 16:32:35 -71.814070 2.1981 BFGS: 22 16:32:35 -71.967054 2.0597 BFGS: 23 16:32:35 -72.102840 1.9226 BFGS: 24 16:32:35 -72.223770 1.7866 BFGS: 25 16:32:35 -72.332389 1.6550 BFGS: 26 16:32:35 -72.431158 1.5260 BFGS: 27 16:32:35 -72.522492 1.4024 BFGS: 28 16:32:36 -72.608551 1.2847 BFGS: 29 16:32:36 -72.691252 1.2730 BFGS: 30 16:32:36 -72.772183 1.4248 BFGS: 31 16:32:36 -72.852615 1.5672 BFGS: 32 16:32:36 -72.933541 1.7004 BFGS: 33 16:32:36 -73.015599 1.8249 BFGS: 34 16:32:36 -73.099313 1.9411 BFGS: 35 16:32:36 -73.184991 2.0545 BFGS: 36 16:32:37 -73.272782 2.1563 BFGS: 37 16:32:37 -73.362755 2.2515 BFGS: 38 16:32:37 -73.454921 2.3407 BFGS: 39 16:32:37 -73.549126 2.4244 BFGS: 40 16:32:37 -73.645338 2.5024 BFGS: 41 16:32:37 -73.743274 2.5753 BFGS: 42 16:32:37 -73.842853 2.6425 BFGS: 43 16:32:37 -73.943925 2.7044 BFGS: 44 16:32:38 -74.046441 2.7613 BFGS: 45 16:32:38 -74.150166 2.8126 BFGS: 46 16:32:38 -74.254843 2.8571 BFGS: 47 16:32:38 -74.360409 2.8970 BFGS: 48 16:32:38 -74.466687 2.9290 BFGS: 49 16:32:38 -74.573567 2.9542 BFGS: 50 16:32:38 -74.680986 2.9718 BFGS: 51 16:32:38 -74.789076 2.9828 BFGS: 52 16:32:38 -74.897521 2.9887 BFGS: 53 16:32:38 -75.006660 2.9858 BFGS: 54 16:32:38 -75.116607 2.9760 BFGS: 55 16:32:38 -75.227846 2.9589 BFGS: 56 16:32:38 -75.340646 3.0430 BFGS: 57 16:32:38 -75.455889 3.3141 BFGS: 58 16:32:38 -75.574221 3.5970 BFGS: 59 16:32:38 -75.697008 3.8872 BFGS: 60 16:32:38 -75.825449 4.1844 BFGS: 61 16:32:38 -75.961440 4.4865 BFGS: 62 16:32:38 -76.107027 4.7912 BFGS: 63 16:32:38 -76.264572 5.0937 BFGS: 64 16:32:38 -76.436760 5.3984 BFGS: 65 16:32:38 -76.626979 5.7009 BFGS: 66 16:32:38 -76.831683 5.9794 BFGS: 67 16:32:38 -77.046042 6.2314 BFGS: 68 16:32:38 -77.272016 6.4492 BFGS: 69 16:32:38 -77.510847 6.6295 BFGS: 70 16:32:38 -77.763006 6.7725 BFGS: 71 16:32:38 -78.027899 6.8876 BFGS: 72 16:32:39 -78.306172 6.9653 BFGS: 73 16:32:39 -78.596828 7.0152 BFGS: 74 16:32:39 -78.899574 7.0330 BFGS: 75 16:32:39 -79.213566 7.0220 BFGS: 76 16:32:39 -79.538103 6.9812 BFGS: 77 16:32:39 -79.872529 6.9090 BFGS: 78 16:32:39 -80.216184 6.8033 BFGS: 79 16:32:40 -80.569252 6.6566 BFGS: 80 16:32:40 -80.932544 6.4594 BFGS: 81 16:32:40 -81.307996 6.1945 BFGS: 82 16:32:40 -81.698515 5.8469 BFGS: 83 16:32:40 -82.109328 5.3987 BFGS: 84 16:32:40 -82.544721 4.8451 BFGS: 85 16:32:40 -83.004641 4.1918 BFGS: 86 16:32:40 -83.480513 3.4742 BFGS: 87 16:32:40 -83.932758 2.7766 BFGS: 88 16:32:41 -84.349919 2.7199 BFGS: 89 16:32:41 -84.735388 2.8130 BFGS: 90 16:32:41 -85.084542 2.8476 BFGS: 91 16:32:41 -85.393175 2.8317 BFGS: 92 16:32:41 -85.669522 2.7877 BFGS: 93 16:32:41 -85.926014 2.7434 BFGS: 94 16:32:42 -86.172504 2.7120 BFGS: 95 16:32:42 -86.417313 2.6913 BFGS: 96 16:32:42 -86.663861 2.6754 BFGS: 97 16:32:42 -86.913255 2.6598 BFGS: 98 16:32:42 -87.165693 2.6459 BFGS: 99 16:32:42 -87.420767 2.6264 BFGS: 100 16:32:42 -87.678450 2.6065 BFGS: 101 16:32:42 -87.938468 2.5846 BFGS: 102 16:32:42 -88.200138 2.5615 BFGS: 103 16:32:42 -88.463531 2.5375 BFGS: 104 16:32:42 -88.728017 2.5142 BFGS: 105 16:32:42 -88.993771 2.4931 BFGS: 106 16:32:43 -89.260467 2.4701 BFGS: 107 16:32:43 -89.528154 2.4477 BFGS: 108 16:32:43 -89.795769 2.4221 BFGS: 109 16:32:43 -90.063703 2.3966 BFGS: 110 16:32:43 -90.331566 2.3696 BFGS: 111 16:32:43 -90.598826 2.3389 BFGS: 112 16:32:43 -90.860040 2.3031 BFGS: 113 16:32:43 -91.109281 2.2636 BFGS: 114 16:32:43 -91.345708 2.2185 BFGS: 115 16:32:43 -91.568866 2.1671 BFGS: 116 16:32:43 -91.778431 2.1114 BFGS: 117 16:32:43 -91.974220 2.0472 BFGS: 118 16:32:43 -92.156302 1.9800 BFGS: 119 16:32:43 -92.324841 1.9038 BFGS: 120 16:32:44 -92.480325 1.8226 BFGS: 121 16:32:44 -92.623671 1.7399 BFGS: 122 16:32:44 -92.755627 1.6527 BFGS: 123 16:32:44 -92.877447 1.5636 BFGS: 124 16:32:44 -92.990859 1.4801 BFGS: 125 16:32:44 -93.096644 1.3921 BFGS: 126 16:32:44 -93.196539 1.3072 BFGS: 127 16:32:44 -93.291800 1.2273 BFGS: 128 16:32:45 -93.383524 1.1513 BFGS: 129 16:32:45 -93.472548 1.0796 BFGS: 130 16:32:46 -93.559430 1.0168 BFGS: 131 16:32:46 -93.644380 0.9552 BFGS: 132 16:32:46 -93.727579 0.8994 BFGS: 133 16:32:46 -93.809056 0.8503 BFGS: 134 16:32:46 -93.888446 0.8044 BFGS: 135 16:32:46 -93.965414 0.7595 BFGS: 136 16:32:47 -94.039923 0.7191 BFGS: 137 16:32:47 -94.111531 0.6784 BFGS: 138 16:32:47 -94.180168 0.6476 BFGS: 139 16:32:47 -94.245808 0.6512 BFGS: 140 16:32:47 -94.308189 0.6547 BFGS: 141 16:32:47 -94.367357 0.6565 BFGS: 142 16:32:47 -94.423263 0.6571 BFGS: 143 16:32:47 -94.475893 0.6567 BFGS: 144 16:32:47 -94.525233 0.6674 BFGS: 145 16:32:47 -94.571161 0.7086 BFGS: 146 16:32:48 -94.613910 0.7433 BFGS: 147 16:32:48 -94.653538 0.7674 BFGS: 148 16:32:48 -94.690938 0.7759 BFGS: 149 16:32:48 -94.727836 0.7571 BFGS: 150 16:32:48 -94.767895 0.6924 BFGS: 151 16:32:48 -94.818080 0.5354 BFGS: 152 16:32:49 -94.869428 0.5547 BFGS: 153 16:32:49 -94.919450 0.5708 BFGS: 154 16:32:49 -94.961285 0.5111 BFGS: 155 16:32:49 -94.991629 0.3894 BFGS: 156 16:32:49 -95.021974 0.3308 BFGS: 157 16:32:49 -95.042656 0.5095 BFGS: 158 16:32:49 -95.061411 0.6114 BFGS: 159 16:32:49 -95.084513 0.5720 BFGS: 160 16:32:50 -95.112167 0.4452 BFGS: 161 16:32:50 -95.140876 0.4806 BFGS: 162 16:32:50 -95.170535 0.5409 BFGS: 163 16:32:50 -95.200737 0.5981 BFGS: 164 16:32:50 -95.231259 0.6412 BFGS: 165 16:32:50 -95.262699 0.6719 BFGS: 166 16:32:50 -95.295176 0.6922 BFGS: 167 16:32:51 -95.328778 0.7036 BFGS: 168 16:32:51 -95.364259 0.7004 BFGS: 169 16:32:51 -95.400098 0.6980 BFGS: 170 16:32:51 -95.438862 0.6867 BFGS: 171 16:32:51 -95.475824 0.7081 BFGS: 172 16:32:52 -95.518208 0.7303 BFGS: 173 16:32:52 -95.555518 0.7418 BFGS: 174 16:32:52 -95.598123 0.7524 BFGS: 175 16:32:52 -95.638808 0.7505 BFGS: 176 16:32:52 -95.682921 0.7392 BFGS: 177 16:32:53 -95.727116 0.7120 BFGS: 178 16:32:53 -95.775783 0.6639 BFGS: 179 16:32:53 -95.825923 0.6272 BFGS: 180 16:32:53 -95.872985 0.5827 BFGS: 181 16:32:53 -95.915057 0.5339 BFGS: 182 16:32:53 -95.957897 0.4693 BFGS: 183 16:32:54 -95.994073 0.3987 BFGS: 184 16:32:54 -96.026673 0.3580 BFGS: 185 16:32:54 -96.049502 0.3941 BFGS: 186 16:32:54 -96.070710 0.2750 BFGS: 187 16:32:55 -96.082571 0.1860 BFGS: 188 16:32:55 -96.087252 0.1377 BFGS: 189 16:32:55 -96.091774 0.1442 BFGS: 190 16:32:55 -96.095983 0.1438 BFGS: 191 16:32:55 -96.100966 0.1554 BFGS: 192 16:32:55 -96.105657 0.1679 BFGS: 193 16:32:55 -96.108970 0.1203 BFGS: 194 16:32:55 -96.110594 0.0645 BFGS: 195 16:32:56 -96.111392 0.0466 BFGS: 196 16:32:56 -96.111853 0.0503 BFGS: 197 16:32:56 -96.112297 0.0497 BFGS: 198 16:32:56 -96.112774 0.0509 BFGS: 199 16:32:56 -96.113212 0.0446 BFGS: 200 16:32:56 -96.113496 0.0328 BFGS: 201 16:32:56 -96.113642 0.0264 BFGS: 202 16:32:56 -96.113735 0.0241 BFGS: 203 16:32:57 -96.113827 0.0249 BFGS: 204 16:32:57 -96.113933 0.0282 BFGS: 205 16:32:57 -96.114044 0.0292 BFGS: 206 16:32:57 -96.114136 0.0240 BFGS: 207 16:32:57 -96.114189 0.0127 BFGS: 208 16:32:57 -96.114211 0.0057 BFGS: 209 16:32:58 -96.114219 0.0049 BFGS: 210 16:32:58 -96.114222 0.0045 BFGS: 211 16:32:58 -96.114224 0.0033 BFGS: 212 16:32:58 -96.114225 0.0017 BFGS: 213 16:32:58 -96.114226 0.0011 BFGS: 214 16:32:58 -96.114226 0.0008 BFGS: 215 16:32:58 -96.114226 0.0005 BFGS: 216 16:32:58 -96.114226 0.0004 BFGS: 217 16:32:59 -96.114226 0.0004 BFGS: 218 16:32:59 -96.114226 0.0002 BFGS: 219 16:32:59 -96.114226 0.0001 BFGS: 220 16:32:59 -96.114226 0.0001 BFGS: 221 16:32:59 -96.114226 0.0000 BFGS: 222 16:32:59 -96.114226 0.0000 BFGS: 223 16:33:00 -96.114226 0.0000 BFGS: 224 16:33:00 -96.114226 0.0000 BFGS: 225 16:33:00 -96.114226 0.0000 BFGS: 226 16:33:00 -96.114226 0.0000 BFGS: 227 16:33:00 -96.114226 0.0000 BFGS: 228 16:33:00 -96.114226 0.0000 BFGS: 229 16:33:00 -96.114226 0.0000 Minimization converged after 229 steps. Maximum force component: 5.165289863424885e-09 eV/Angstrom Maximum stress component: 4.191955491501362e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.70928407e-34 5.00000000e-01 0.00000000e+00] [4.13298982e-01 2.50000000e-01 9.13298982e-01] [5.86701018e-01 7.50000000e-01 8.67010180e-02] [6.80536716e-01 2.50000000e-01 6.80536716e-01] [3.19463284e-01 7.50000000e-01 3.19463284e-01] [2.01995436e-01 2.50000000e-01 2.01995436e-01] [7.98004564e-01 7.50000000e-01 7.98004564e-01] [8.74514874e-01 2.50000000e-01 3.74514874e-01] [1.25485126e-01 7.50000000e-01 6.25485126e-01] [2.07364803e-01 3.42606847e-02 7.07364803e-01] [7.92635197e-01 5.34260685e-01 2.92635197e-01] [7.92635197e-01 9.65739315e-01 2.92635197e-01] [2.07364803e-01 4.65739315e-01 7.07364803e-01] [9.55423803e-02 2.50000000e-01 5.95542380e-01] [9.04457620e-01 7.50000000e-01 4.04457620e-01]] cellpar = Cell([[15.774451835202166, -1.2578795798801616e-17, -1.0151952377793267], [-6.216653961481041e-18, 8.755655149081383, 1.2155658713529784e-17], [-0.9898510166002848, 1.1383765518783757e-17, 4.366639921796111]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.32817068e-09 2.23608251e-27 3.04168711e-10] [ 2.32817068e-09 -2.23651419e-27 -3.04168711e-10] [ 4.96611807e-09 -4.22599710e-27 -4.27614288e-10] [-4.96611807e-09 4.22427035e-27 4.27614288e-10] [ 1.47094705e-09 -4.10506254e-27 -1.28589214e-09] [-1.47094705e-09 4.10419917e-27 1.28589214e-09] [-2.41113594e-09 7.87292883e-27 2.57186961e-09] [ 2.41113594e-09 -7.87292883e-27 -2.57186961e-09] [ 1.75192033e-09 -2.46402325e-09 1.26713589e-09] [-1.75192033e-09 -2.46402325e-09 -1.26713589e-09] [-1.75192033e-09 2.46402325e-09 -1.26713589e-09] [ 1.75192033e-09 2.46402325e-09 1.26713589e-09] [-5.16528986e-09 4.31753129e-27 4.12752456e-10] [ 5.16528986e-09 -4.31666791e-27 -4.12752456e-10]] stress = [-4.18513988e-12 7.32602655e-12 4.19195549e-11 -3.35777843e-30 -1.41428542e-12 -4.50955364e-30] energy per atom = -6.00713913795745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4C_mP16_11_a2e_2ef_e, while relaxed is A3B4C_oP16_51_bef_efi_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.