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 17:11:46 -140.167885 7.636475 BFGS: 1 17:11:46 -142.753561 5.586695 BFGS: 2 17:11:47 -143.938311 4.956552 BFGS: 3 17:11:47 -144.599605 4.591785 BFGS: 4 17:11:48 -145.076885 4.296895 BFGS: 5 17:11:49 -145.472599 4.058900 BFGS: 6 17:11:49 -145.822953 3.848354 BFGS: 7 17:11:50 -146.143200 3.661993 BFGS: 8 17:11:50 -146.440628 3.489304 BFGS: 9 17:11:51 -146.719299 3.328816 BFGS: 10 17:11:51 -146.981441 3.177880 BFGS: 11 17:11:52 -147.228609 3.034513 BFGS: 12 17:11:52 -147.462052 2.898624 BFGS: 13 17:11:53 -147.682836 2.769999 BFGS: 14 17:11:54 -147.891827 2.647532 BFGS: 15 17:11:54 -148.089764 2.528733 BFGS: 16 17:11:55 -148.277325 2.415443 BFGS: 17 17:11:55 -148.455314 2.308492 BFGS: 18 17:11:56 -148.624357 2.205101 BFGS: 19 17:11:56 -148.785000 2.106678 BFGS: 20 17:11:57 -148.937859 2.013386 BFGS: 21 17:11:57 -149.083534 1.922645 BFGS: 22 17:11:58 -149.222481 1.835536 BFGS: 23 17:11:58 -149.355202 1.752270 BFGS: 24 17:11:59 -149.482181 1.672782 BFGS: 25 17:11:59 -149.603865 1.596658 BFGS: 26 17:12:00 -149.720702 1.524629 BFGS: 27 17:12:00 -149.833062 1.455859 BFGS: 28 17:12:01 -149.941333 1.390222 BFGS: 29 17:12:01 -150.045885 1.328645 BFGS: 30 17:12:02 -150.146997 1.268413 BFGS: 31 17:12:02 -150.244991 1.211505 BFGS: 32 17:12:03 -150.340099 1.156354 BFGS: 33 17:12:03 -150.432591 1.104706 BFGS: 34 17:12:04 -150.522703 1.054545 BFGS: 35 17:12:04 -150.610643 1.006980 BFGS: 36 17:12:05 -150.696628 0.961887 BFGS: 37 17:12:05 -150.780840 0.967797 BFGS: 38 17:12:05 -150.863418 0.991726 BFGS: 39 17:12:06 -150.944548 1.013396 BFGS: 40 17:12:06 -151.024315 1.033845 BFGS: 41 17:12:06 -151.102849 1.052855 BFGS: 42 17:12:06 -151.180261 1.070411 BFGS: 43 17:12:06 -151.256736 1.086348 BFGS: 44 17:12:07 -151.332407 1.100549 BFGS: 45 17:12:08 -151.407200 1.113849 BFGS: 46 17:12:08 -151.481214 1.126350 BFGS: 47 17:12:09 -151.554538 1.137781 BFGS: 48 17:12:09 -151.627212 1.147235 BFGS: 49 17:12:09 -151.699269 1.155364 BFGS: 50 17:12:10 -151.770789 1.161906 BFGS: 51 17:12:10 -151.841779 1.167617 BFGS: 52 17:12:11 -151.912260 1.172188 BFGS: 53 17:12:11 -151.982272 1.175303 BFGS: 54 17:12:11 -152.051814 1.177618 BFGS: 55 17:12:12 -152.120921 1.179390 BFGS: 56 17:12:12 -152.189627 1.179225 BFGS: 57 17:12:13 -152.258025 1.178576 BFGS: 58 17:12:13 -152.326049 1.176064 BFGS: 59 17:12:14 -152.393650 1.173276 BFGS: 60 17:12:14 -152.460868 1.169524 BFGS: 61 17:12:15 -152.527711 1.164801 BFGS: 62 17:12:15 -152.594197 1.158823 BFGS: 63 17:12:16 -152.660345 1.153518 BFGS: 64 17:12:16 -152.726138 1.146182 BFGS: 65 17:12:16 -152.791600 1.148229 BFGS: 66 17:12:17 -152.856672 1.164187 BFGS: 67 17:12:17 -152.921420 1.179525 BFGS: 68 17:12:18 -152.985851 1.194165 BFGS: 69 17:12:18 -153.049976 1.208431 BFGS: 70 17:12:19 -153.113754 1.222142 BFGS: 71 17:12:19 -153.177194 1.236157 BFGS: 72 17:12:20 -153.240324 1.248738 BFGS: 73 17:12:21 -153.303128 1.260785 BFGS: 74 17:12:21 -153.365653 1.272920 BFGS: 75 17:12:21 -153.427886 1.283446 BFGS: 76 17:12:22 -153.489877 1.293953 BFGS: 77 17:12:23 -153.551552 1.304165 BFGS: 78 17:12:23 -153.613012 1.313795 BFGS: 79 17:12:24 -153.674198 1.323183 BFGS: 80 17:12:25 -153.735146 1.332066 BFGS: 81 17:12:26 -153.795963 1.340083 BFGS: 82 17:12:27 -153.856576 1.348396 BFGS: 83 17:12:28 -153.917029 1.356437 BFGS: 84 17:12:30 -153.977434 1.364435 BFGS: 85 17:12:31 -154.037662 1.372090 BFGS: 86 17:12:32 -154.097793 1.379540 BFGS: 87 17:12:33 -154.157850 1.385149 BFGS: 88 17:12:35 -154.217853 1.392140 BFGS: 89 17:12:36 -154.277825 1.399340 BFGS: 90 17:12:36 -154.337787 1.406538 BFGS: 91 17:12:37 -154.397763 1.413768 BFGS: 92 17:12:37 -154.457794 1.422784 BFGS: 93 17:12:38 -154.517920 1.430533 BFGS: 94 17:12:38 -154.578104 1.438107 BFGS: 95 17:12:39 -154.638408 1.446097 BFGS: 96 17:12:40 -154.698868 1.454199 BFGS: 97 17:12:40 -154.759437 1.462394 BFGS: 98 17:12:41 -154.820136 1.471511 BFGS: 99 17:12:41 -154.880955 1.480453 BFGS: 100 17:12:42 -154.941901 1.489663 BFGS: 101 17:12:42 -155.002983 1.499009 BFGS: 102 17:12:43 -155.064210 1.508845 BFGS: 103 17:12:43 -155.125522 1.519024 BFGS: 104 17:12:44 -155.186969 1.531278 BFGS: 105 17:12:44 -155.248553 1.541982 BFGS: 106 17:12:45 -155.310250 1.552769 BFGS: 107 17:12:45 -155.372122 1.563814 BFGS: 108 17:12:46 -155.434048 1.575221 BFGS: 109 17:12:46 -155.496075 1.586748 BFGS: 110 17:12:47 -155.558088 1.598394 BFGS: 111 17:12:47 -155.620130 1.610027 BFGS: 112 17:12:48 -155.682213 1.622580 BFGS: 113 17:12:48 -155.744286 1.634254 BFGS: 114 17:12:49 -155.806287 1.645627 BFGS: 115 17:12:49 -155.868232 1.656627 BFGS: 116 17:12:50 -155.930104 1.668222 BFGS: 117 17:12:50 -155.991889 1.678347 BFGS: 118 17:12:51 -156.053567 1.688024 BFGS: 119 17:12:51 -156.115088 1.697129 BFGS: 120 17:12:52 -156.176486 1.705095 BFGS: 121 17:12:52 -156.237682 1.712660 BFGS: 122 17:12:53 -156.298716 1.719492 BFGS: 123 17:12:53 -156.359592 1.725053 BFGS: 124 17:12:54 -156.420280 1.729519 BFGS: 125 17:12:55 -156.480821 1.732867 BFGS: 126 17:12:55 -156.541135 1.734803 BFGS: 127 17:12:56 -156.601246 1.735195 BFGS: 128 17:12:56 -156.661198 1.733979 BFGS: 129 17:12:57 -156.720923 1.731387 BFGS: 130 17:12:57 -156.780564 1.727799 BFGS: 131 17:12:58 -156.840044 1.721622 BFGS: 132 17:12:58 -156.899445 1.713501 BFGS: 133 17:12:59 -156.958817 1.703833 BFGS: 134 17:12:59 -157.018184 1.691696 BFGS: 135 17:13:00 -157.077529 1.678264 BFGS: 136 17:13:00 -157.136940 1.660975 BFGS: 137 17:13:01 -157.196408 1.642151 BFGS: 138 17:13:01 -157.256023 1.619927 BFGS: 139 17:13:02 -157.315723 1.595658 BFGS: 140 17:13:02 -157.375618 1.569102 BFGS: 141 17:13:03 -157.435740 1.539352 BFGS: 142 17:13:03 -157.496101 1.506050 BFGS: 143 17:13:04 -157.556712 1.469732 BFGS: 144 17:13:04 -157.617588 1.430351 BFGS: 145 17:13:05 -157.678696 1.388772 BFGS: 146 17:13:05 -157.739993 1.343285 BFGS: 147 17:13:06 -157.800287 1.296193 BFGS: 148 17:13:06 -157.859098 1.247657 BFGS: 149 17:13:07 -157.916616 1.198162 BFGS: 150 17:13:07 -157.972869 1.147117 BFGS: 151 17:13:08 -158.027991 1.142748 BFGS: 152 17:13:08 -158.082018 1.169674 BFGS: 153 17:13:09 -158.135006 1.193757 BFGS: 154 17:13:09 -158.186995 1.214924 BFGS: 155 17:13:10 -158.238027 1.233016 BFGS: 156 17:13:10 -158.288135 1.248114 BFGS: 157 17:13:11 -158.337305 1.259400 BFGS: 158 17:13:11 -158.385591 1.268199 BFGS: 159 17:13:12 -158.432938 1.274106 BFGS: 160 17:13:12 -158.479371 1.276483 BFGS: 161 17:13:13 -158.524944 1.275618 BFGS: 162 17:13:13 -158.569576 1.271275 BFGS: 163 17:13:14 -158.613324 1.263203 BFGS: 164 17:13:14 -158.656177 1.251045 BFGS: 165 17:13:15 -158.698111 1.235296 BFGS: 166 17:13:15 -158.739154 1.215521 BFGS: 167 17:13:16 -158.779240 1.191572 BFGS: 168 17:13:16 -158.818408 1.163564 BFGS: 169 17:13:17 -158.856610 1.130427 BFGS: 170 17:13:17 -158.893809 1.093326 BFGS: 171 17:13:18 -158.930010 1.049878 BFGS: 172 17:13:18 -158.965169 1.000604 BFGS: 173 17:13:19 -158.999238 0.944885 BFGS: 174 17:13:19 -159.032170 0.882297 BFGS: 175 17:13:20 -159.063924 0.811386 BFGS: 176 17:13:20 -159.094402 0.731572 BFGS: 177 17:13:21 -159.123556 0.638039 BFGS: 178 17:13:21 -159.150377 0.532880 BFGS: 179 17:13:22 -159.172974 0.533313 BFGS: 180 17:13:22 -159.192582 0.519491 BFGS: 181 17:13:23 -159.210512 0.482027 BFGS: 182 17:13:23 -159.228214 0.410047 BFGS: 183 17:13:24 -159.247124 0.276214 BFGS: 184 17:13:24 -159.260518 0.147392 BFGS: 185 17:13:24 -159.270448 0.139559 BFGS: 186 17:13:25 -159.277980 0.104126 BFGS: 187 17:13:25 -159.281494 0.085704 BFGS: 188 17:13:26 -159.286623 0.091748 BFGS: 189 17:13:26 -159.290124 0.104063 BFGS: 190 17:13:27 -159.292765 0.114007 BFGS: 191 17:13:27 -159.294452 0.128087 BFGS: 192 17:13:28 -159.295088 0.137027 BFGS: 193 17:13:28 -159.295955 0.143779 BFGS: 194 17:13:29 -159.297933 0.145900 BFGS: 195 17:13:29 -159.301087 0.128256 BFGS: 196 17:13:30 -159.304714 0.070901 BFGS: 197 17:13:30 -159.306723 0.048950 BFGS: 198 17:13:31 -159.307568 0.047171 BFGS: 199 17:13:31 -159.308048 0.044820 BFGS: 200 17:13:32 -159.308700 0.045653 BFGS: 201 17:13:32 -159.309455 0.040151 BFGS: 202 17:13:32 -159.310187 0.051069 BFGS: 203 17:13:33 -159.310949 0.059204 BFGS: 204 17:13:33 -159.311976 0.066415 BFGS: 205 17:13:34 -159.313469 0.076186 BFGS: 206 17:13:34 -159.315104 0.078255 BFGS: 207 17:13:35 -159.316515 0.060497 BFGS: 208 17:13:35 -159.317425 0.042718 BFGS: 209 17:13:36 -159.318039 0.041581 BFGS: 210 17:13:36 -159.318666 0.040606 BFGS: 211 17:13:37 -159.319284 0.051983 BFGS: 212 17:13:37 -159.319810 0.041208 BFGS: 213 17:13:38 -159.320095 0.017237 BFGS: 214 17:13:38 -159.320187 0.007049 BFGS: 215 17:13:39 -159.320206 0.003424 BFGS: 216 17:13:39 -159.320210 0.002657 BFGS: 217 17:13:40 -159.320213 0.002530 BFGS: 218 17:13:40 -159.320211 0.002498 BFGS: 219 17:13:41 -159.320217 0.001513 BFGS: 220 17:13:41 -159.320218 0.000963 BFGS: 221 17:13:41 -159.320219 0.000537 BFGS: 222 17:13:42 -159.320219 0.001357 BFGS: 223 17:13:42 -159.320188 0.006057 BFGS: 224 17:13:43 -159.320219 0.001120 BFGS: 225 17:13:43 -159.320219 0.000728 BFGS: 226 17:13:44 -159.320219 0.000778 BFGS: 227 17:13:44 -159.320219 0.000745 BFGS: 228 17:13:44 -159.320219 0.000762 BFGS: 229 17:13:45 -159.320219 0.000760 BFGS: 230 17:13:45 -159.320219 0.000756 BFGS: 231 17:13:46 -159.320219 0.000750 BFGS: 232 17:13:46 -159.320219 0.000725 BFGS: 233 17:13:47 -159.320219 0.000681 BFGS: 234 17:13:47 -159.320220 0.000904 BFGS: 235 17:13:48 -159.320220 0.001193 BFGS: 236 17:13:48 -159.320220 0.001154 BFGS: 237 17:13:49 -159.320221 0.000632 BFGS: 238 17:13:49 -159.320221 0.000143 BFGS: 239 17:13:49 -159.320221 0.000009 BFGS: 240 17:13:50 -159.320221 0.000003 BFGS: 241 17:13:50 -159.320221 0.000001 BFGS: 242 17:13:50 -159.320221 0.000000 BFGS: 243 17:13:50 -159.320221 0.000000 BFGS: 244 17:13:50 -159.320221 0.000000 Minimization converged after 244 steps. Maximum force component: 3.3766073084777484e-09 eV/Angstrom Maximum stress component: 9.691702996094979e-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 = [[0.53297001 0.35875967 0.03297001] [0.46702999 0.35875967 0.46702999] [0.03297001 0.85875967 0.03297001] [0.96702999 0.85875967 0.46702999] [0.46702999 0.64124033 0.96702999] [0.53297001 0.64124033 0.53297001] [0.96702999 0.14124033 0.96702999] [0.03297001 0.14124033 0.53297001] [1. 0.49020799 0.25 ] [0.5 0.99020799 0.25 ] [1. 0.50979201 0.75 ] [0.5 0.00979201 0.75 ] [1. 0.99020799 0.25 ] [0.5 0.49020799 0.25 ] [1. 0.00979201 0.75 ] [0.5 0.50979201 0.75 ] [0.91392925 0.41996263 0.41392925] [0.08607075 0.41996263 0.08607075] [0.41392925 0.91996263 0.41392925] [0.58607075 0.91996263 0.08607075] [0.08607075 0.58003737 0.58607075] [0.91392925 0.58003737 0.91392925] [0.58607075 0.08003737 0.58607075] [0.41392925 0.08003737 0.91392925] [0.36131578 0.03694445 0.36131578] [0.63868422 0.03694445 0.13868422] [0.86131578 0.53694445 0.36131578] [0.13868422 0.53694445 0.13868422] [0.63868422 0.96305555 0.63868422] [0.36131578 0.96305555 0.86131578] [0.13868422 0.46305555 0.63868422] [0.86131578 0.46305555 0.86131578]] cellpar = Cell([[5.711058736142495, -3.4529303811255018e-18, -0.10716325202111861], [-5.222862650441166e-18, 15.344391785107529, -2.535190237795209e-17], [-5.565455170848481, -1.6207300261407783e-17, 7.866824273068867]]) forces = [[-3.96883983e-11 2.06487360e-09 1.88096086e-09] [ 3.96883983e-11 2.06487360e-09 -1.88096086e-09] [-3.96883983e-11 2.06487360e-09 1.88096086e-09] [ 3.96883983e-11 2.06487360e-09 -1.88096086e-09] [ 3.96883983e-11 -2.06487360e-09 -1.88096086e-09] [-3.96883983e-11 -2.06487360e-09 1.88096086e-09] [ 3.96883983e-11 -2.06487360e-09 -1.88096086e-09] [-3.96883983e-11 -2.06487360e-09 1.88096086e-09] [ 2.34737037e-28 -6.93033768e-10 1.14351661e-27] [ 2.36989652e-28 -6.93033768e-10 1.14347434e-27] [-2.35892060e-28 6.93033768e-10 -1.14502580e-27] [-2.35863344e-28 6.93033768e-10 -1.14349547e-27] [-6.63423172e-28 1.94908918e-09 -3.22027222e-27] [-6.61748068e-28 1.94908918e-09 -3.22106908e-27] [ 6.60593045e-28 -1.94908918e-09 3.21955989e-27] [ 6.60318647e-28 -1.94908918e-09 3.21994776e-27] [ 9.92883037e-10 -1.93732149e-10 -1.65122983e-09] [-9.92883037e-10 -1.93732149e-10 1.65122983e-09] [ 9.92883037e-10 -1.93732149e-10 -1.65122983e-09] [-9.92883037e-10 -1.93732149e-10 1.65122983e-09] [-9.92883037e-10 1.93732149e-10 1.65122983e-09] [ 9.92883037e-10 1.93732149e-10 -1.65122983e-09] [-9.92883037e-10 1.93732149e-10 1.65122983e-09] [ 9.92883037e-10 1.93732149e-10 -1.65122983e-09] [-3.37660731e-09 -1.31203684e-09 -1.46290595e-09] [ 3.37660731e-09 -1.31203684e-09 1.46290595e-09] [-3.37660731e-09 -1.31203684e-09 -1.46290595e-09] [ 3.37660731e-09 -1.31203684e-09 1.46290595e-09] [ 3.37660731e-09 1.31203684e-09 1.46290595e-09] [-3.37660731e-09 1.31203684e-09 -1.46290595e-09] [ 3.37660731e-09 1.31203684e-09 1.46290595e-09] [-3.37660731e-09 1.31203684e-09 -1.46290595e-09]] stress = [-9.69170300e-11 -3.39747865e-11 -4.41525807e-11 7.58464149e-27 2.79543537e-11 2.33216883e-29] energy per atom = -4.978756894912825 =============================================== 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.