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 18:07:04 -62.946104 4.164657 BFGS: 1 18:07:04 -63.606775 4.135554 BFGS: 2 18:07:04 -64.249010 4.096508 BFGS: 3 18:07:04 -64.870665 4.051083 BFGS: 4 18:07:04 -65.469947 3.995874 BFGS: 5 18:07:04 -66.045392 3.932020 BFGS: 6 18:07:04 -66.596478 3.861240 BFGS: 7 18:07:04 -67.123068 3.788565 BFGS: 8 18:07:05 -67.624784 3.705206 BFGS: 9 18:07:05 -68.101883 3.617893 BFGS: 10 18:07:05 -68.554064 3.523602 BFGS: 11 18:07:05 -68.981118 3.426310 BFGS: 12 18:07:06 -69.382459 3.323616 BFGS: 13 18:07:06 -69.757479 3.213868 BFGS: 14 18:07:06 -70.105645 3.100230 BFGS: 15 18:07:06 -70.426771 2.982830 BFGS: 16 18:07:06 -70.721076 2.862580 BFGS: 17 18:07:06 -70.988799 2.734077 BFGS: 18 18:07:06 -71.230660 2.603323 BFGS: 19 18:07:07 -71.447772 2.469994 BFGS: 20 18:07:07 -71.641671 2.333243 BFGS: 21 18:07:07 -71.814070 2.198063 BFGS: 22 18:07:07 -71.967054 2.059677 BFGS: 23 18:07:07 -72.102840 1.922571 BFGS: 24 18:07:08 -72.223770 1.786631 BFGS: 25 18:07:08 -72.332389 1.655003 BFGS: 26 18:07:08 -72.431158 1.526034 BFGS: 27 18:07:08 -72.522492 1.402412 BFGS: 28 18:07:08 -72.608551 1.284741 BFGS: 29 18:07:09 -72.691252 1.272978 BFGS: 30 18:07:09 -72.772183 1.424767 BFGS: 31 18:07:09 -72.852615 1.567236 BFGS: 32 18:07:09 -72.933541 1.700392 BFGS: 33 18:07:09 -73.015599 1.824911 BFGS: 34 18:07:09 -73.099313 1.941143 BFGS: 35 18:07:09 -73.184991 2.054481 BFGS: 36 18:07:09 -73.272782 2.156267 BFGS: 37 18:07:09 -73.362755 2.251542 BFGS: 38 18:07:09 -73.454921 2.340665 BFGS: 39 18:07:09 -73.549126 2.424422 BFGS: 40 18:07:09 -73.645338 2.502422 BFGS: 41 18:07:09 -73.743274 2.575323 BFGS: 42 18:07:09 -73.842853 2.642509 BFGS: 43 18:07:09 -73.943925 2.704414 BFGS: 44 18:07:09 -74.046441 2.761343 BFGS: 45 18:07:09 -74.150166 2.812644 BFGS: 46 18:07:10 -74.254843 2.857130 BFGS: 47 18:07:10 -74.360409 2.897000 BFGS: 48 18:07:10 -74.466687 2.928964 BFGS: 49 18:07:11 -74.573567 2.954184 BFGS: 50 18:07:11 -74.680986 2.971810 BFGS: 51 18:07:11 -74.789076 2.982754 BFGS: 52 18:07:12 -74.897521 2.988659 BFGS: 53 18:07:12 -75.006660 2.985759 BFGS: 54 18:07:12 -75.116607 2.976021 BFGS: 55 18:07:12 -75.227846 2.958916 BFGS: 56 18:07:13 -75.340646 3.042992 BFGS: 57 18:07:13 -75.455889 3.314075 BFGS: 58 18:07:14 -75.574221 3.596957 BFGS: 59 18:07:14 -75.697008 3.887168 BFGS: 60 18:07:14 -75.825449 4.184377 BFGS: 61 18:07:14 -75.961440 4.486468 BFGS: 62 18:07:14 -76.107027 4.791212 BFGS: 63 18:07:14 -76.264572 5.093692 BFGS: 64 18:07:15 -76.436760 5.398366 BFGS: 65 18:07:15 -76.626979 5.700932 BFGS: 66 18:07:15 -76.831683 5.979369 BFGS: 67 18:07:15 -77.046042 6.231352 BFGS: 68 18:07:16 -77.272016 6.449156 BFGS: 69 18:07:16 -77.510847 6.629500 BFGS: 70 18:07:16 -77.763006 6.772472 BFGS: 71 18:07:17 -78.027899 6.887583 BFGS: 72 18:07:17 -78.306172 6.965316 BFGS: 73 18:07:17 -78.596828 7.015198 BFGS: 74 18:07:17 -78.899574 7.032960 BFGS: 75 18:07:18 -79.213566 7.022003 BFGS: 76 18:07:18 -79.538103 6.981241 BFGS: 77 18:07:18 -79.872529 6.908955 BFGS: 78 18:07:18 -80.216184 6.803320 BFGS: 79 18:07:19 -80.569252 6.656582 BFGS: 80 18:07:19 -80.932544 6.459351 BFGS: 81 18:07:19 -81.307996 6.194539 BFGS: 82 18:07:19 -81.698515 5.846888 BFGS: 83 18:07:20 -82.109328 5.398689 BFGS: 84 18:07:20 -82.544721 4.845112 BFGS: 85 18:07:20 -83.004641 4.191773 BFGS: 86 18:07:21 -83.480513 3.474167 BFGS: 87 18:07:21 -83.932758 2.776644 BFGS: 88 18:07:21 -84.349919 2.719920 BFGS: 89 18:07:21 -84.735388 2.813023 BFGS: 90 18:07:22 -85.084542 2.847590 BFGS: 91 18:07:22 -85.393175 2.831653 BFGS: 92 18:07:22 -85.669522 2.787749 BFGS: 93 18:07:23 -85.926014 2.743371 BFGS: 94 18:07:23 -86.172504 2.711962 BFGS: 95 18:07:24 -86.417313 2.691332 BFGS: 96 18:07:24 -86.663861 2.675368 BFGS: 97 18:07:24 -86.913255 2.659757 BFGS: 98 18:07:25 -87.165693 2.645856 BFGS: 99 18:07:25 -87.420767 2.626351 BFGS: 100 18:07:25 -87.678450 2.606533 BFGS: 101 18:07:26 -87.938468 2.584644 BFGS: 102 18:07:26 -88.200138 2.561460 BFGS: 103 18:07:26 -88.463531 2.537521 BFGS: 104 18:07:26 -88.728017 2.514208 BFGS: 105 18:07:27 -88.993771 2.493074 BFGS: 106 18:07:27 -89.260467 2.470055 BFGS: 107 18:07:27 -89.528154 2.447678 BFGS: 108 18:07:27 -89.795769 2.422103 BFGS: 109 18:07:27 -90.063703 2.396649 BFGS: 110 18:07:28 -90.331566 2.369602 BFGS: 111 18:07:28 -90.598826 2.338887 BFGS: 112 18:07:28 -90.860040 2.303149 BFGS: 113 18:07:29 -91.109281 2.263594 BFGS: 114 18:07:30 -91.345708 2.218544 BFGS: 115 18:07:30 -91.568866 2.167125 BFGS: 116 18:07:30 -91.778431 2.111392 BFGS: 117 18:07:30 -91.974220 2.047195 BFGS: 118 18:07:31 -92.156302 1.979955 BFGS: 119 18:07:31 -92.324841 1.903826 BFGS: 120 18:07:31 -92.480325 1.822582 BFGS: 121 18:07:31 -92.623671 1.739925 BFGS: 122 18:07:32 -92.755627 1.652695 BFGS: 123 18:07:32 -92.877447 1.563605 BFGS: 124 18:07:33 -92.990859 1.480150 BFGS: 125 18:07:33 -93.096644 1.392061 BFGS: 126 18:07:33 -93.196539 1.307187 BFGS: 127 18:07:34 -93.291800 1.227265 BFGS: 128 18:07:34 -93.383524 1.151284 BFGS: 129 18:07:34 -93.472548 1.079556 BFGS: 130 18:07:35 -93.559430 1.016828 BFGS: 131 18:07:35 -93.644380 0.955242 BFGS: 132 18:07:36 -93.727579 0.899401 BFGS: 133 18:07:36 -93.809056 0.850321 BFGS: 134 18:07:36 -93.888446 0.804408 BFGS: 135 18:07:37 -93.965414 0.759504 BFGS: 136 18:07:37 -94.039923 0.719120 BFGS: 137 18:07:37 -94.111531 0.678390 BFGS: 138 18:07:38 -94.180168 0.647649 BFGS: 139 18:07:38 -94.245808 0.651192 BFGS: 140 18:07:38 -94.308189 0.654678 BFGS: 141 18:07:38 -94.367357 0.656460 BFGS: 142 18:07:39 -94.423263 0.657061 BFGS: 143 18:07:39 -94.475893 0.656742 BFGS: 144 18:07:40 -94.525233 0.667374 BFGS: 145 18:07:40 -94.571161 0.708564 BFGS: 146 18:07:41 -94.613910 0.743320 BFGS: 147 18:07:41 -94.653538 0.767420 BFGS: 148 18:07:41 -94.690938 0.775910 BFGS: 149 18:07:42 -94.727836 0.757113 BFGS: 150 18:07:42 -94.767895 0.692445 BFGS: 151 18:07:43 -94.818080 0.535411 BFGS: 152 18:07:43 -94.869428 0.554732 BFGS: 153 18:07:43 -94.919450 0.570840 BFGS: 154 18:07:44 -94.961285 0.511109 BFGS: 155 18:07:44 -94.991629 0.389365 BFGS: 156 18:07:44 -95.021974 0.330802 BFGS: 157 18:07:45 -95.042656 0.509484 BFGS: 158 18:07:45 -95.061411 0.611375 BFGS: 159 18:07:45 -95.084513 0.572036 BFGS: 160 18:07:46 -95.112167 0.445228 BFGS: 161 18:07:46 -95.140876 0.480590 BFGS: 162 18:07:46 -95.170535 0.540918 BFGS: 163 18:07:47 -95.200737 0.598091 BFGS: 164 18:07:47 -95.231259 0.641189 BFGS: 165 18:07:47 -95.262699 0.671931 BFGS: 166 18:07:48 -95.295176 0.692170 BFGS: 167 18:07:48 -95.328778 0.703611 BFGS: 168 18:07:48 -95.364259 0.700419 BFGS: 169 18:07:48 -95.400098 0.698035 BFGS: 170 18:07:49 -95.438862 0.686748 BFGS: 171 18:07:49 -95.475824 0.708111 BFGS: 172 18:07:49 -95.518208 0.730346 BFGS: 173 18:07:50 -95.555518 0.741806 BFGS: 174 18:07:50 -95.598123 0.752411 BFGS: 175 18:07:50 -95.638808 0.750477 BFGS: 176 18:07:51 -95.682921 0.739250 BFGS: 177 18:07:51 -95.727116 0.712033 BFGS: 178 18:07:51 -95.775783 0.663914 BFGS: 179 18:07:51 -95.825923 0.627157 BFGS: 180 18:07:51 -95.872985 0.582710 BFGS: 181 18:07:51 -95.915057 0.533939 BFGS: 182 18:07:51 -95.957897 0.469262 BFGS: 183 18:07:51 -95.994073 0.398691 BFGS: 184 18:07:51 -96.026673 0.357964 BFGS: 185 18:07:51 -96.049502 0.394123 BFGS: 186 18:07:51 -96.070710 0.275015 BFGS: 187 18:07:51 -96.082571 0.185991 BFGS: 188 18:07:51 -96.087252 0.137673 BFGS: 189 18:07:52 -96.091774 0.144220 BFGS: 190 18:07:52 -96.095983 0.143767 BFGS: 191 18:07:52 -96.100966 0.155391 BFGS: 192 18:07:52 -96.105657 0.167932 BFGS: 193 18:07:52 -96.108970 0.120262 BFGS: 194 18:07:52 -96.110594 0.064453 BFGS: 195 18:07:52 -96.111392 0.046646 BFGS: 196 18:07:52 -96.111853 0.050337 BFGS: 197 18:07:52 -96.112297 0.049703 BFGS: 198 18:07:52 -96.112774 0.050946 BFGS: 199 18:07:52 -96.113212 0.044643 BFGS: 200 18:07:52 -96.113496 0.032770 BFGS: 201 18:07:53 -96.113642 0.026450 BFGS: 202 18:07:53 -96.113735 0.024068 BFGS: 203 18:07:53 -96.113827 0.024889 BFGS: 204 18:07:54 -96.113933 0.028189 BFGS: 205 18:07:54 -96.114044 0.029181 BFGS: 206 18:07:54 -96.114136 0.023963 BFGS: 207 18:07:55 -96.114189 0.012731 BFGS: 208 18:07:55 -96.114211 0.005720 BFGS: 209 18:07:56 -96.114219 0.004921 BFGS: 210 18:07:56 -96.114222 0.004461 BFGS: 211 18:07:56 -96.114224 0.003311 BFGS: 212 18:07:56 -96.114225 0.001723 BFGS: 213 18:07:57 -96.114226 0.001090 BFGS: 214 18:07:57 -96.114226 0.000761 BFGS: 215 18:07:57 -96.114226 0.000465 BFGS: 216 18:07:57 -96.114226 0.000397 BFGS: 217 18:07:58 -96.114226 0.000368 BFGS: 218 18:07:58 -96.114226 0.000216 BFGS: 219 18:07:58 -96.114226 0.000114 BFGS: 220 18:07:59 -96.114226 0.000060 BFGS: 221 18:07:59 -96.114226 0.000025 BFGS: 222 18:08:00 -96.114226 0.000013 BFGS: 223 18:08:00 -96.114226 0.000009 BFGS: 224 18:08:00 -96.114226 0.000005 BFGS: 225 18:08:01 -96.114226 0.000002 BFGS: 226 18:08:01 -96.114226 0.000001 BFGS: 227 18:08:01 -96.114226 0.000000 BFGS: 228 18:08:02 -96.114226 0.000000 BFGS: 229 18:08:02 -96.114226 0.000000 Minimization converged after 229 steps. Maximum force component: 5.165218137691349e-09 eV/Angstrom Maximum stress component: 4.192060852895198e-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. 0. 0. ] [0. 0.5 0. ] [0.41329898 0.25 0.91329898] [0.58670102 0.75 0.08670102] [0.68053672 0.25 0.68053672] [0.31946328 0.75 0.31946328] [0.20199544 0.25 0.20199544] [0.79800456 0.75 0.79800456] [0.87451487 0.25 0.37451487] [0.12548513 0.75 0.62548513] [0.2073648 0.03426068 0.7073648 ] [0.7926352 0.53426068 0.2926352 ] [0.7926352 0.96573932 0.2926352 ] [0.2073648 0.46573932 0.7073648 ] [0.09554238 0.25 0.59554238] [0.90445762 0.75 0.40445762]] cellpar = Cell([[15.774451835202175, -1.4928875945666355e-17, -1.0151952377792486], [-1.061271489746924e-17, 8.755655149081383, 3.749620428974619e-17], [-0.9898510166003068, 2.643418821649024e-17, 4.366639921796107]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.32817133e-09 3.11745573e-27 3.04167456e-10] [ 2.32817133e-09 -3.11788742e-27 -3.04167456e-10] [ 4.96611734e-09 -5.33986086e-27 -4.27601550e-10] [-4.96611734e-09 5.33986086e-27 4.27601550e-10] [ 1.47092718e-09 -8.45257207e-27 -1.28590041e-09] [-1.47092718e-09 8.45429882e-27 1.28590041e-09] [-2.41108266e-09 1.66021422e-26 2.57186171e-09] [ 2.41108266e-09 -1.66021422e-26 -2.57186171e-09] [ 1.75189158e-09 -2.46395568e-09 1.26713762e-09] [-1.75189158e-09 -2.46395568e-09 -1.26713762e-09] [-1.75189158e-09 2.46395568e-09 -1.26713762e-09] [ 1.75189158e-09 2.46395568e-09 1.26713762e-09] [-5.16521814e-09 5.36439837e-27 4.12756908e-10] [ 5.16521814e-09 -5.36439837e-27 -4.12756908e-10]] stress = [-4.18421330e-12 7.32667964e-12 4.19206085e-11 -5.73240475e-30 -1.41434893e-12 -7.69756767e-30] energy per atom = -6.007139137957452 =============================================== 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.