element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: AB2C_mC32_15_f_2ef_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: ['6.1416', '1.9495408', '1.63757', '125.177', '0.61031649', '0.082826721', '0.060140089', '0.84086488', '0.066489507', '0.43548157', '0.89384365', '0.4197604', '0.36358412', '0.050534335', '0.3611475'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'F', 'F', 'F', 'Li'] representative atom coordinates = [[0.56014009 0.34086488 0.06648951] [0. 0.61031649 0.25 ] [0. 0.08282672 0.25 ] [0.93548157 0.39384365 0.4197604 ] [0.36358412 0.05053433 0.3611475 ]] spacegroup = 15 cell = [[6.1416, 0, 0], [0, 11.9733, 0], [-5.7940532408291, 0, 8.2205979303478]] ========================================= Step Time Energy fmax BFGS: 0 14:11:54 -140.167885 7.6365 BFGS: 1 14:11:55 -142.753561 5.5867 BFGS: 2 14:11:55 -143.938311 4.9566 BFGS: 3 14:11:55 -144.599605 4.5918 BFGS: 4 14:11:55 -145.076885 4.2969 BFGS: 5 14:11:55 -145.472599 4.0589 BFGS: 6 14:11:55 -145.822953 3.8484 BFGS: 7 14:11:55 -146.143200 3.6620 BFGS: 8 14:11:55 -146.440628 3.4893 BFGS: 9 14:11:55 -146.719299 3.3288 BFGS: 10 14:11:55 -146.981441 3.1779 BFGS: 11 14:11:55 -147.228609 3.0345 BFGS: 12 14:11:55 -147.462052 2.8986 BFGS: 13 14:11:55 -147.682836 2.7700 BFGS: 14 14:11:55 -147.891827 2.6475 BFGS: 15 14:11:56 -148.089764 2.5287 BFGS: 16 14:11:56 -148.277325 2.4154 BFGS: 17 14:11:56 -148.455314 2.3085 BFGS: 18 14:11:56 -148.624357 2.2051 BFGS: 19 14:11:56 -148.785000 2.1067 BFGS: 20 14:11:56 -148.937859 2.0134 BFGS: 21 14:11:56 -149.083534 1.9226 BFGS: 22 14:11:56 -149.222481 1.8355 BFGS: 23 14:11:57 -149.355202 1.7523 BFGS: 24 14:11:57 -149.482181 1.6728 BFGS: 25 14:11:57 -149.603865 1.5967 BFGS: 26 14:11:57 -149.720702 1.5246 BFGS: 27 14:11:57 -149.833062 1.4559 BFGS: 28 14:11:57 -149.941333 1.3902 BFGS: 29 14:11:57 -150.045885 1.3286 BFGS: 30 14:11:58 -150.146997 1.2684 BFGS: 31 14:11:58 -150.244991 1.2115 BFGS: 32 14:11:58 -150.340099 1.1564 BFGS: 33 14:11:58 -150.432591 1.1047 BFGS: 34 14:11:58 -150.522703 1.0545 BFGS: 35 14:11:59 -150.610643 1.0070 BFGS: 36 14:11:59 -150.696628 0.9619 BFGS: 37 14:11:59 -150.780840 0.9678 BFGS: 38 14:11:59 -150.863418 0.9917 BFGS: 39 14:11:59 -150.944548 1.0134 BFGS: 40 14:12:00 -151.024315 1.0338 BFGS: 41 14:12:00 -151.102849 1.0529 BFGS: 42 14:12:00 -151.180261 1.0704 BFGS: 43 14:12:00 -151.256736 1.0863 BFGS: 44 14:12:00 -151.332407 1.1005 BFGS: 45 14:12:00 -151.407200 1.1138 BFGS: 46 14:12:00 -151.481214 1.1263 BFGS: 47 14:12:00 -151.554538 1.1378 BFGS: 48 14:12:00 -151.627212 1.1472 BFGS: 49 14:12:00 -151.699269 1.1554 BFGS: 50 14:12:00 -151.770789 1.1619 BFGS: 51 14:12:00 -151.841779 1.1676 BFGS: 52 14:12:01 -151.912260 1.1722 BFGS: 53 14:12:01 -151.982272 1.1753 BFGS: 54 14:12:01 -152.051814 1.1776 BFGS: 55 14:12:01 -152.120921 1.1794 BFGS: 56 14:12:01 -152.189627 1.1792 BFGS: 57 14:12:01 -152.258025 1.1786 BFGS: 58 14:12:01 -152.326049 1.1761 BFGS: 59 14:12:01 -152.393650 1.1733 BFGS: 60 14:12:01 -152.460868 1.1695 BFGS: 61 14:12:01 -152.527711 1.1648 BFGS: 62 14:12:02 -152.594197 1.1588 BFGS: 63 14:12:02 -152.660345 1.1535 BFGS: 64 14:12:02 -152.726138 1.1462 BFGS: 65 14:12:02 -152.791600 1.1482 BFGS: 66 14:12:02 -152.856672 1.1642 BFGS: 67 14:12:02 -152.921420 1.1795 BFGS: 68 14:12:02 -152.985851 1.1942 BFGS: 69 14:12:03 -153.049976 1.2084 BFGS: 70 14:12:03 -153.113754 1.2221 BFGS: 71 14:12:03 -153.177194 1.2362 BFGS: 72 14:12:03 -153.240324 1.2487 BFGS: 73 14:12:03 -153.303128 1.2608 BFGS: 74 14:12:03 -153.365653 1.2729 BFGS: 75 14:12:03 -153.427886 1.2834 BFGS: 76 14:12:04 -153.489877 1.2940 BFGS: 77 14:12:04 -153.551552 1.3042 BFGS: 78 14:12:05 -153.613012 1.3138 BFGS: 79 14:12:05 -153.674198 1.3232 BFGS: 80 14:12:05 -153.735146 1.3321 BFGS: 81 14:12:05 -153.795963 1.3401 BFGS: 82 14:12:06 -153.856576 1.3484 BFGS: 83 14:12:06 -153.917029 1.3564 BFGS: 84 14:12:06 -153.977434 1.3644 BFGS: 85 14:12:06 -154.037662 1.3721 BFGS: 86 14:12:06 -154.097793 1.3795 BFGS: 87 14:12:06 -154.157850 1.3851 BFGS: 88 14:12:06 -154.217853 1.3921 BFGS: 89 14:12:07 -154.277825 1.3993 BFGS: 90 14:12:07 -154.337787 1.4065 BFGS: 91 14:12:07 -154.397763 1.4138 BFGS: 92 14:12:07 -154.457794 1.4228 BFGS: 93 14:12:07 -154.517920 1.4305 BFGS: 94 14:12:08 -154.578104 1.4381 BFGS: 95 14:12:08 -154.638408 1.4461 BFGS: 96 14:12:08 -154.698868 1.4542 BFGS: 97 14:12:08 -154.759437 1.4624 BFGS: 98 14:12:08 -154.820136 1.4715 BFGS: 99 14:12:09 -154.880955 1.4805 BFGS: 100 14:12:09 -154.941901 1.4897 BFGS: 101 14:12:09 -155.002983 1.4990 BFGS: 102 14:12:09 -155.064210 1.5088 BFGS: 103 14:12:09 -155.125522 1.5190 BFGS: 104 14:12:09 -155.186969 1.5313 BFGS: 105 14:12:10 -155.248553 1.5420 BFGS: 106 14:12:10 -155.310250 1.5528 BFGS: 107 14:12:10 -155.372122 1.5638 BFGS: 108 14:12:11 -155.434048 1.5752 BFGS: 109 14:12:11 -155.496075 1.5867 BFGS: 110 14:12:11 -155.558088 1.5984 BFGS: 111 14:12:11 -155.620130 1.6100 BFGS: 112 14:12:12 -155.682213 1.6226 BFGS: 113 14:12:12 -155.744286 1.6343 BFGS: 114 14:12:12 -155.806287 1.6456 BFGS: 115 14:12:13 -155.868232 1.6566 BFGS: 116 14:12:13 -155.930104 1.6682 BFGS: 117 14:12:14 -155.991889 1.6783 BFGS: 118 14:12:14 -156.053567 1.6880 BFGS: 119 14:12:14 -156.115088 1.6971 BFGS: 120 14:12:14 -156.176486 1.7051 BFGS: 121 14:12:14 -156.237682 1.7127 BFGS: 122 14:12:14 -156.298716 1.7195 BFGS: 123 14:12:14 -156.359592 1.7251 BFGS: 124 14:12:15 -156.420280 1.7295 BFGS: 125 14:12:15 -156.480821 1.7329 BFGS: 126 14:12:15 -156.541135 1.7348 BFGS: 127 14:12:15 -156.601246 1.7352 BFGS: 128 14:12:15 -156.661198 1.7340 BFGS: 129 14:12:16 -156.720923 1.7314 BFGS: 130 14:12:16 -156.780564 1.7278 BFGS: 131 14:12:16 -156.840044 1.7216 BFGS: 132 14:12:16 -156.899445 1.7135 BFGS: 133 14:12:16 -156.958817 1.7038 BFGS: 134 14:12:17 -157.018184 1.6917 BFGS: 135 14:12:17 -157.077529 1.6783 BFGS: 136 14:12:17 -157.136940 1.6610 BFGS: 137 14:12:17 -157.196408 1.6422 BFGS: 138 14:12:18 -157.256023 1.6199 BFGS: 139 14:12:18 -157.315723 1.5957 BFGS: 140 14:12:18 -157.375618 1.5691 BFGS: 141 14:12:18 -157.435740 1.5394 BFGS: 142 14:12:18 -157.496101 1.5060 BFGS: 143 14:12:18 -157.556712 1.4697 BFGS: 144 14:12:19 -157.617588 1.4304 BFGS: 145 14:12:19 -157.678696 1.3888 BFGS: 146 14:12:19 -157.739993 1.3433 BFGS: 147 14:12:19 -157.800287 1.2962 BFGS: 148 14:12:19 -157.859098 1.2477 BFGS: 149 14:12:20 -157.916616 1.1982 BFGS: 150 14:12:20 -157.972869 1.1471 BFGS: 151 14:12:20 -158.027991 1.1427 BFGS: 152 14:12:20 -158.082018 1.1697 BFGS: 153 14:12:20 -158.135006 1.1938 BFGS: 154 14:12:20 -158.186995 1.2149 BFGS: 155 14:12:21 -158.238027 1.2330 BFGS: 156 14:12:21 -158.288135 1.2481 BFGS: 157 14:12:21 -158.337305 1.2594 BFGS: 158 14:12:21 -158.385591 1.2682 BFGS: 159 14:12:21 -158.432938 1.2741 BFGS: 160 14:12:21 -158.479371 1.2765 BFGS: 161 14:12:21 -158.524944 1.2756 BFGS: 162 14:12:22 -158.569576 1.2713 BFGS: 163 14:12:22 -158.613324 1.2632 BFGS: 164 14:12:22 -158.656177 1.2510 BFGS: 165 14:12:22 -158.698111 1.2353 BFGS: 166 14:12:23 -158.739154 1.2155 BFGS: 167 14:12:23 -158.779240 1.1916 BFGS: 168 14:12:23 -158.818408 1.1636 BFGS: 169 14:12:23 -158.856610 1.1304 BFGS: 170 14:12:23 -158.893809 1.0933 BFGS: 171 14:12:24 -158.930010 1.0499 BFGS: 172 14:12:24 -158.965169 1.0006 BFGS: 173 14:12:24 -158.999238 0.9449 BFGS: 174 14:12:24 -159.032170 0.8823 BFGS: 175 14:12:24 -159.063924 0.8114 BFGS: 176 14:12:24 -159.094402 0.7316 BFGS: 177 14:12:24 -159.123556 0.6380 BFGS: 178 14:12:25 -159.150377 0.5329 BFGS: 179 14:12:25 -159.172974 0.5333 BFGS: 180 14:12:25 -159.192582 0.5195 BFGS: 181 14:12:25 -159.210512 0.4820 BFGS: 182 14:12:25 -159.228214 0.4100 BFGS: 183 14:12:25 -159.247124 0.2762 BFGS: 184 14:12:26 -159.260518 0.1474 BFGS: 185 14:12:26 -159.270448 0.1396 BFGS: 186 14:12:26 -159.277980 0.1041 BFGS: 187 14:12:26 -159.281494 0.0857 BFGS: 188 14:12:26 -159.286623 0.0917 BFGS: 189 14:12:26 -159.290124 0.1041 BFGS: 190 14:12:26 -159.292765 0.1140 BFGS: 191 14:12:26 -159.294452 0.1281 BFGS: 192 14:12:26 -159.295088 0.1370 BFGS: 193 14:12:27 -159.295955 0.1438 BFGS: 194 14:12:27 -159.297933 0.1459 BFGS: 195 14:12:27 -159.301087 0.1283 BFGS: 196 14:12:27 -159.304714 0.0709 BFGS: 197 14:12:27 -159.306723 0.0489 BFGS: 198 14:12:27 -159.307568 0.0472 BFGS: 199 14:12:27 -159.308048 0.0448 BFGS: 200 14:12:27 -159.308700 0.0457 BFGS: 201 14:12:28 -159.309455 0.0402 BFGS: 202 14:12:28 -159.310187 0.0511 BFGS: 203 14:12:28 -159.310949 0.0592 BFGS: 204 14:12:28 -159.311976 0.0664 BFGS: 205 14:12:28 -159.313469 0.0762 BFGS: 206 14:12:28 -159.315104 0.0783 BFGS: 207 14:12:29 -159.316515 0.0605 BFGS: 208 14:12:29 -159.317425 0.0427 BFGS: 209 14:12:29 -159.318039 0.0416 BFGS: 210 14:12:29 -159.318666 0.0406 BFGS: 211 14:12:29 -159.319284 0.0520 BFGS: 212 14:12:29 -159.319810 0.0412 BFGS: 213 14:12:29 -159.320095 0.0172 BFGS: 214 14:12:29 -159.320187 0.0070 BFGS: 215 14:12:30 -159.320206 0.0034 BFGS: 216 14:12:30 -159.320210 0.0027 BFGS: 217 14:12:30 -159.320213 0.0025 BFGS: 218 14:12:30 -159.320211 0.0025 BFGS: 219 14:12:30 -159.320217 0.0015 BFGS: 220 14:12:30 -159.320218 0.0010 BFGS: 221 14:12:30 -159.320219 0.0005 BFGS: 222 14:12:30 -159.320219 0.0014 BFGS: 223 14:12:30 -159.320188 0.0061 BFGS: 224 14:12:30 -159.320219 0.0011 BFGS: 225 14:12:30 -159.320219 0.0007 BFGS: 226 14:12:31 -159.320219 0.0008 BFGS: 227 14:12:31 -159.320219 0.0007 BFGS: 228 14:12:31 -159.320219 0.0008 BFGS: 229 14:12:31 -159.320219 0.0008 BFGS: 230 14:12:31 -159.320219 0.0008 BFGS: 231 14:12:31 -159.320219 0.0008 BFGS: 232 14:12:31 -159.320219 0.0007 BFGS: 233 14:12:32 -159.320219 0.0007 BFGS: 234 14:12:32 -159.320220 0.0009 BFGS: 235 14:12:32 -159.320220 0.0012 BFGS: 236 14:12:32 -159.320220 0.0012 BFGS: 237 14:12:32 -159.320221 0.0006 BFGS: 238 14:12:33 -159.320221 0.0001 BFGS: 239 14:12:33 -159.320221 0.0000 BFGS: 240 14:12:33 -159.320221 0.0000 BFGS: 241 14:12:33 -159.320221 0.0000 BFGS: 242 14:12:33 -159.320221 0.0000 BFGS: 243 14:12:33 -159.320221 0.0000 BFGS: 244 14:12:34 -159.320221 0.0000 Minimization converged after 244 steps. Maximum force component: 3.376565592161e-09 eV/Angstrom Maximum stress component: 9.69201152936195e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[5.32970011e-01 3.58759669e-01 3.29700111e-02] [4.67029989e-01 3.58759669e-01 4.67029989e-01] [3.29700111e-02 8.58759669e-01 3.29700111e-02] [9.67029989e-01 8.58759669e-01 4.67029989e-01] [4.67029989e-01 6.41240331e-01 9.67029989e-01] [5.32970011e-01 6.41240331e-01 5.32970011e-01] [9.67029989e-01 1.41240331e-01 9.67029989e-01] [3.29700111e-02 1.41240331e-01 5.32970011e-01] [1.00000000e+00 4.90207995e-01 2.50000000e-01] [5.00000000e-01 9.90207995e-01 2.50000000e-01] [3.11285518e-16 5.09792005e-01 7.50000000e-01] [5.00000000e-01 9.79200527e-03 7.50000000e-01] [1.00000000e+00 9.90207995e-01 2.50000000e-01] [5.00000000e-01 4.90207995e-01 2.50000000e-01] [3.11528186e-16 9.79200522e-03 7.50000000e-01] [5.00000000e-01 5.09792005e-01 7.50000000e-01] [9.13929253e-01 4.19962632e-01 4.13929253e-01] [8.60707466e-02 4.19962632e-01 8.60707466e-02] [4.13929253e-01 9.19962632e-01 4.13929253e-01] [5.86070747e-01 9.19962632e-01 8.60707466e-02] [8.60707466e-02 5.80037368e-01 5.86070747e-01] [9.13929253e-01 5.80037368e-01 9.13929253e-01] [5.86070747e-01 8.00373685e-02 5.86070747e-01] [4.13929253e-01 8.00373685e-02 9.13929253e-01] [3.61315782e-01 3.69444546e-02 3.61315782e-01] [6.38684218e-01 3.69444546e-02 1.38684218e-01] [8.61315782e-01 5.36944455e-01 3.61315782e-01] [1.38684218e-01 5.36944455e-01 1.38684218e-01] [6.38684218e-01 9.63055545e-01 6.38684218e-01] [3.61315782e-01 9.63055545e-01 8.61315782e-01] [1.38684218e-01 4.63055545e-01 6.38684218e-01] [8.61315782e-01 4.63055545e-01 8.61315782e-01]] cellpar = Cell([[5.711058736142341, -1.5640657390692945e-18, -0.10716325202904473], [-2.7717883793293074e-18, 15.34439178510753, -1.927038006397655e-17], [-5.565455170837557, -1.1135391419044854e-17, 7.866824273076591]]) forces = [[-3.96963351e-11 2.06487449e-09 1.88093419e-09] [ 3.96963351e-11 2.06487449e-09 -1.88093419e-09] [-3.96963351e-11 2.06487449e-09 1.88093419e-09] [ 3.96963351e-11 2.06487449e-09 -1.88093419e-09] [ 3.96963351e-11 -2.06487449e-09 -1.88093419e-09] [-3.96963351e-11 -2.06487449e-09 1.88093419e-09] [ 3.96963351e-11 -2.06487449e-09 -1.88093419e-09] [-3.96963351e-11 -2.06487449e-09 1.88093419e-09] [ 1.22993418e-28 -6.93033778e-10 8.73455059e-28] [ 1.22993418e-28 -6.93033778e-10 8.73455059e-28] [-1.25188603e-28 6.93033778e-10 -8.70352144e-28] [-1.24654164e-28 6.93033778e-10 -8.71893035e-28] [-3.54265960e-28 1.94903477e-09 -2.44460835e-27] [-3.55363553e-28 1.94903477e-09 -2.44305690e-27] [ 3.53168368e-28 -1.94903477e-09 2.44615981e-27] [ 3.48777998e-28 -1.94903477e-09 2.45236564e-27] [ 9.92875470e-10 -1.93681520e-10 -1.65120120e-09] [-9.92875470e-10 -1.93681520e-10 1.65120120e-09] [ 9.92875470e-10 -1.93681520e-10 -1.65120120e-09] [-9.92875470e-10 -1.93681520e-10 1.65120120e-09] [-9.92875470e-10 1.93681520e-10 1.65120120e-09] [ 9.92875470e-10 1.93681520e-10 -1.65120120e-09] [-9.92875470e-10 1.93681520e-10 1.65120120e-09] [ 9.92875470e-10 1.93681520e-10 -1.65120120e-09] [-3.37656559e-09 -1.31203204e-09 -1.46283001e-09] [ 3.37656559e-09 -1.31203204e-09 1.46283001e-09] [-3.37656559e-09 -1.31203204e-09 -1.46283001e-09] [ 3.37656559e-09 -1.31203204e-09 1.46283001e-09] [ 3.37656559e-09 1.31203204e-09 1.46283001e-09] [-3.37656559e-09 1.31203204e-09 -1.46283001e-09] [ 3.37656559e-09 1.31203204e-09 1.46283001e-09] [-3.37656559e-09 1.31203204e-09 -1.46283001e-09]] stress = [-9.69201153e-11 -3.39749087e-11 -4.41531395e-11 -7.52233314e-27 2.79537589e-11 1.23764900e-29] energy per atom = -4.978756894912823 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C_mC32_15_f_2ef_f, while relaxed is AB2C_oC32_64_f_ef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.