element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: A3B4C_mC32_12_3i_g3i_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.8739', '0.4450515', '0.65208773', '103.7823', '0.76770464', '0.57385891', '0.73067573', '0.86625988', '0.59734542', '0.31074093', '0.85496382', '0.79450923', '0.89245886', '0.64237984', '0.44699216', '0.088552829', '0.74534866', '0.91903815', '0.042463224'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'Li'] representative atom coordinates = [[0.42614109 0. 0.26932427] [0.13374012 0. 0.40265458] [0.68925907 0. 0.14503618] [0. 0.76770464 0. ] [0.20549077 0. 0.10754114] [0.35762016 0. 0.55300784] [0.91144717 0. 0.25465134] [0.08096185 0. 0.95753678]] spacegroup = 12 cell = [[13.8739, 0, 0], [0, 6.1746, 0], [-2.1552979336392, 0, 8.7865180712982]] ========================================= Step Time Energy fmax BFGS: 0 16:31:53 -105.880890 20.9419 BFGS: 1 16:31:53 -112.219048 12.8301 BFGS: 2 16:31:53 -114.817161 12.1595 BFGS: 3 16:31:53 -116.332273 11.5526 BFGS: 4 16:31:54 -117.531725 11.0654 BFGS: 5 16:31:54 -118.572390 10.6332 BFGS: 6 16:31:54 -119.512084 10.2399 BFGS: 7 16:31:55 -120.378263 9.8742 BFGS: 8 16:31:55 -121.186331 9.5306 BFGS: 9 16:31:55 -121.945849 9.2056 BFGS: 10 16:31:55 -122.663283 8.8956 BFGS: 11 16:31:56 -123.343368 8.5986 BFGS: 12 16:31:56 -123.989428 8.3135 BFGS: 13 16:31:56 -124.604204 8.0389 BFGS: 14 16:31:57 -125.189952 7.7736 BFGS: 15 16:31:57 -125.748602 7.5183 BFGS: 16 16:31:58 -126.281748 7.2699 BFGS: 17 16:31:58 -126.790832 7.0299 BFGS: 18 16:31:58 -127.277076 6.7966 BFGS: 19 16:31:59 -127.741667 6.5697 BFGS: 20 16:31:59 -128.185716 6.3492 BFGS: 21 16:31:59 -128.610291 6.1351 BFGS: 22 16:32:00 -129.016093 5.9266 BFGS: 23 16:32:00 -129.403957 5.7240 BFGS: 24 16:32:01 -129.774690 5.5270 BFGS: 25 16:32:01 -130.128963 5.3346 BFGS: 26 16:32:01 -130.467483 5.1476 BFGS: 27 16:32:02 -130.790875 4.9652 BFGS: 28 16:32:03 -131.099783 4.7886 BFGS: 29 16:32:04 -131.394834 4.6168 BFGS: 30 16:32:04 -131.676574 4.4487 BFGS: 31 16:32:04 -131.945467 4.2844 BFGS: 32 16:32:05 -132.202038 4.1252 BFGS: 33 16:32:05 -132.446727 3.9694 BFGS: 34 16:32:06 -132.680036 3.8187 BFGS: 35 16:32:06 -132.902405 3.6711 BFGS: 36 16:32:07 -133.114290 3.5280 BFGS: 37 16:32:07 -133.316056 3.3877 BFGS: 38 16:32:08 -133.508093 3.2511 BFGS: 39 16:32:08 -133.690794 3.1182 BFGS: 40 16:32:09 -133.864539 2.9886 BFGS: 41 16:32:10 -134.029663 2.8625 BFGS: 42 16:32:10 -134.186527 2.7396 BFGS: 43 16:32:11 -134.335428 2.6199 BFGS: 44 16:32:12 -134.476682 2.5029 BFGS: 45 16:32:13 -134.610585 2.3897 BFGS: 46 16:32:14 -134.737477 2.2789 BFGS: 47 16:32:14 -134.857612 2.1713 BFGS: 48 16:32:16 -134.971291 2.0664 BFGS: 49 16:32:16 -135.078779 1.9643 BFGS: 50 16:32:17 -135.180341 1.8649 BFGS: 51 16:32:17 -135.276238 1.7682 BFGS: 52 16:32:18 -135.366726 1.6742 BFGS: 53 16:32:18 -135.452067 1.5834 BFGS: 54 16:32:18 -135.532507 1.4946 BFGS: 55 16:32:19 -135.608287 1.4094 BFGS: 56 16:32:20 -135.679674 1.3259 BFGS: 57 16:32:20 -135.746847 1.2447 BFGS: 58 16:32:21 -135.810047 1.1667 BFGS: 59 16:32:21 -135.869494 1.0904 BFGS: 60 16:32:22 -135.925381 1.0165 BFGS: 61 16:32:22 -135.977917 0.9450 BFGS: 62 16:32:23 -136.027310 0.8759 BFGS: 63 16:32:23 -136.073769 0.8096 BFGS: 64 16:32:24 -136.117534 0.7462 BFGS: 65 16:32:24 -136.158777 0.6843 BFGS: 66 16:32:25 -136.197665 0.6250 BFGS: 67 16:32:25 -136.234397 0.5684 BFGS: 68 16:32:25 -136.269137 0.5844 BFGS: 69 16:32:26 -136.302084 0.6031 BFGS: 70 16:32:26 -136.333393 0.6204 BFGS: 71 16:32:27 -136.363223 0.6364 BFGS: 72 16:32:27 -136.391747 0.6509 BFGS: 73 16:32:28 -136.419173 0.6639 BFGS: 74 16:32:28 -136.445587 0.6757 BFGS: 75 16:32:29 -136.471118 0.6860 BFGS: 76 16:32:29 -136.495897 0.6949 BFGS: 77 16:32:30 -136.520059 0.7024 BFGS: 78 16:32:30 -136.543702 0.7086 BFGS: 79 16:32:31 -136.566939 0.7136 BFGS: 80 16:32:32 -136.589876 0.7171 BFGS: 81 16:32:32 -136.612589 0.7185 BFGS: 82 16:32:33 -136.635174 0.7186 BFGS: 83 16:32:34 -136.657658 0.7173 BFGS: 84 16:32:35 -136.680101 0.7145 BFGS: 85 16:32:35 -136.702551 0.7103 BFGS: 86 16:32:35 -136.725071 0.7055 BFGS: 87 16:32:36 -136.747698 0.6983 BFGS: 88 16:32:37 -136.770427 0.6904 BFGS: 89 16:32:37 -136.793287 0.6802 BFGS: 90 16:32:38 -136.816305 0.6683 BFGS: 91 16:32:38 -136.839476 0.6552 BFGS: 92 16:32:39 -136.862795 0.6403 BFGS: 93 16:32:39 -136.886269 0.6237 BFGS: 94 16:32:40 -136.909890 0.6054 BFGS: 95 16:32:41 -136.933648 0.5854 BFGS: 96 16:32:41 -136.957532 0.5634 BFGS: 97 16:32:42 -136.981518 0.5397 BFGS: 98 16:32:43 -137.005621 0.5140 BFGS: 99 16:32:43 -137.029729 0.4907 BFGS: 100 16:32:44 -137.053895 0.4860 BFGS: 101 16:32:45 -137.078093 0.4886 BFGS: 102 16:32:46 -137.102301 0.4895 BFGS: 103 16:32:46 -137.126495 0.4885 BFGS: 104 16:32:47 -137.150653 0.4854 BFGS: 105 16:32:48 -137.174763 0.4801 BFGS: 106 16:32:48 -137.198805 0.4722 BFGS: 107 16:32:49 -137.222792 0.4611 BFGS: 108 16:32:49 -137.246752 0.4462 BFGS: 109 16:32:50 -137.270779 0.4260 BFGS: 110 16:32:51 -137.294776 0.3993 BFGS: 111 16:32:51 -137.317243 0.3641 BFGS: 112 16:32:52 -137.339483 0.3160 BFGS: 113 16:32:52 -137.362454 0.3299 BFGS: 114 16:32:53 -137.378692 0.3684 BFGS: 115 16:32:53 -137.392122 0.3748 BFGS: 116 16:32:54 -137.404520 0.3688 BFGS: 117 16:32:55 -137.416130 0.3558 BFGS: 118 16:32:55 -137.426955 0.3368 BFGS: 119 16:32:55 -137.436935 0.3147 BFGS: 120 16:32:56 -137.446036 0.2900 BFGS: 121 16:32:56 -137.454253 0.2634 BFGS: 122 16:32:56 -137.461657 0.2333 BFGS: 123 16:32:56 -137.468400 0.2291 BFGS: 124 16:32:57 -137.474878 0.2265 BFGS: 125 16:32:57 -137.482075 0.2160 BFGS: 126 16:32:58 -137.491333 0.1906 BFGS: 127 16:32:58 -137.502896 0.1491 BFGS: 128 16:32:58 -137.511351 0.1376 BFGS: 129 16:32:59 -137.518156 0.1411 BFGS: 130 16:32:59 -137.523766 0.1344 BFGS: 131 16:32:59 -137.528349 0.1249 BFGS: 132 16:33:00 -137.532045 0.1160 BFGS: 133 16:33:00 -137.535066 0.1042 BFGS: 134 16:33:01 -137.537834 0.0894 BFGS: 135 16:33:01 -137.541120 0.0819 BFGS: 136 16:33:02 -137.546142 0.0945 BFGS: 137 16:33:03 -137.550317 0.1046 BFGS: 138 16:33:04 -137.553822 0.0960 BFGS: 139 16:33:04 -137.557822 0.1321 BFGS: 140 16:33:04 -137.564067 0.1566 BFGS: 141 16:33:05 -137.571899 0.1434 BFGS: 142 16:33:05 -137.577407 0.1591 BFGS: 143 16:33:06 -137.581831 0.1637 BFGS: 144 16:33:06 -137.585415 0.1517 BFGS: 145 16:33:06 -137.587845 0.1307 BFGS: 146 16:33:07 -137.591836 0.1060 BFGS: 147 16:33:08 -137.595385 0.0987 BFGS: 148 16:33:08 -137.597860 0.0685 BFGS: 149 16:33:08 -137.599086 0.0488 BFGS: 150 16:33:09 -137.599683 0.0362 BFGS: 151 16:33:10 -137.599973 0.0324 BFGS: 152 16:33:10 -137.600198 0.0327 BFGS: 153 16:33:11 -137.600409 0.0345 BFGS: 154 16:33:12 -137.600587 0.0350 BFGS: 155 16:33:12 -137.600755 0.0335 BFGS: 156 16:33:13 -137.600893 0.0301 BFGS: 157 16:33:13 -137.601057 0.0240 BFGS: 158 16:33:13 -137.601200 0.0266 BFGS: 159 16:33:14 -137.601296 0.0294 BFGS: 160 16:33:15 -137.601357 0.0246 BFGS: 161 16:33:15 -137.601419 0.0164 BFGS: 162 16:33:16 -137.601489 0.0120 BFGS: 163 16:33:17 -137.601545 0.0149 BFGS: 164 16:33:17 -137.601575 0.0126 BFGS: 165 16:33:18 -137.601588 0.0070 BFGS: 166 16:33:19 -137.601595 0.0039 BFGS: 167 16:33:19 -137.601600 0.0051 BFGS: 168 16:33:20 -137.601602 0.0046 BFGS: 169 16:33:20 -137.601604 0.0029 BFGS: 170 16:33:21 -137.601606 0.0020 BFGS: 171 16:33:22 -137.601606 0.0019 BFGS: 172 16:33:22 -137.601606 0.0014 BFGS: 173 16:33:23 -137.601607 0.0008 BFGS: 174 16:33:23 -137.601607 0.0003 BFGS: 175 16:33:24 -137.601607 0.0003 BFGS: 176 16:33:24 -137.601607 0.0003 BFGS: 177 16:33:25 -137.601607 0.0003 BFGS: 178 16:33:25 -137.601607 0.0002 BFGS: 179 16:33:26 -137.601607 0.0001 BFGS: 180 16:33:26 -137.601607 0.0000 BFGS: 181 16:33:27 -137.601607 0.0000 BFGS: 182 16:33:27 -137.601607 0.0000 BFGS: 183 16:33:27 -137.601607 0.0000 BFGS: 184 16:33:28 -137.601607 0.0000 BFGS: 185 16:33:28 -137.601607 0.0001 BFGS: 186 16:33:29 -137.601607 0.0001 BFGS: 187 16:33:29 -137.601607 0.0000 BFGS: 188 16:33:30 -137.601607 0.0000 BFGS: 189 16:33:30 -137.601607 0.0000 BFGS: 190 16:33:31 -137.601607 0.0000 BFGS: 191 16:33:31 -137.601607 0.0000 BFGS: 192 16:33:32 -137.601607 0.0000 BFGS: 193 16:33:32 -137.601607 0.0000 Minimization converged after 193 steps. Maximum force component: 6.314248198676938e-09 eV/Angstrom Maximum stress component: 1.8211460557747158e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', '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'] basis = [[4.09624028e-01 2.01720799e-33 2.87075500e-01] [5.90375972e-01 1.21032479e-32 7.12924500e-01] [9.09624028e-01 5.00000000e-01 2.87075500e-01] [9.03759718e-02 5.00000000e-01 7.12924500e-01] [1.34328001e-01 7.06022795e-33 4.16657082e-01] [8.65671999e-01 4.03441597e-33 5.83342918e-01] [6.34328001e-01 5.00000000e-01 4.16657082e-01] [3.65671999e-01 5.00000000e-01 5.83342918e-01] [6.78294052e-01 2.64758548e-33 1.28659662e-01] [3.21705948e-01 2.01720799e-33 8.71340338e-01] [1.78294052e-01 5.00000000e-01 1.28659662e-01] [8.21705948e-01 5.00000000e-01 8.71340338e-01] [0.00000000e+00 7.83317546e-01 0.00000000e+00] [5.00000000e-01 2.83317546e-01 1.09200559e-17] [0.00000000e+00 2.16682454e-01 0.00000000e+00] [5.00000000e-01 7.16682454e-01 1.36500699e-17] [1.83412542e-01 0.00000000e+00 6.18375419e-02] [8.16587458e-01 1.71462679e-32 9.38162458e-01] [6.83412542e-01 5.00000000e-01 6.18375419e-02] [3.16587458e-01 5.00000000e-01 9.38162458e-01] [3.61400198e-01 3.02581198e-33 5.71175756e-01] [6.38599802e-01 3.02581198e-33 4.28824244e-01] [8.61400198e-01 5.00000000e-01 5.71175756e-01] [1.38599802e-01 5.00000000e-01 4.28824244e-01] [9.12682833e-01 7.56452994e-34 2.37215340e-01] [8.73171673e-02 3.02581198e-33 7.62784660e-01] [4.12682833e-01 5.00000000e-01 2.37215340e-01] [5.87317167e-01 5.00000000e-01 7.62784660e-01] [6.31370566e-02 1.91634759e-32 9.29186166e-01] [9.36862943e-01 0.00000000e+00 7.08138336e-02] [5.63137057e-01 5.00000000e-01 9.29186166e-01] [4.36862943e-01 5.00000000e-01 7.08138336e-02]] cellpar = Cell([[13.973469752806782, 3.7292129412045114e-17, -0.4926662581158827], [1.3195273099777525e-17, 6.110401968401647, -2.7303436080707746e-17], [-2.4392271322139933, -4.669033025105785e-17, 10.252825891732734]]) forces = [[-2.09547524e-09 -2.37890143e-26 4.67815029e-09] [ 2.09547524e-09 2.37890143e-26 -4.67815029e-09] [-2.09547524e-09 -2.37890143e-26 4.67815029e-09] [ 2.09547524e-09 2.37890143e-26 -4.67815029e-09] [-1.35282626e-09 -1.60512033e-27 -4.59695010e-10] [ 1.35282626e-09 1.60512033e-27 4.59695010e-10] [-1.35282626e-09 -1.60512033e-27 -4.59695010e-10] [ 1.35282626e-09 1.60512033e-27 4.59695010e-10] [ 1.71352883e-09 -6.67439738e-27 2.78550520e-09] [-1.71352883e-09 6.67439738e-27 -2.78550520e-09] [ 1.71352883e-09 -6.67439738e-27 2.78550520e-09] [-1.71352883e-09 6.67439738e-27 -2.78550520e-09] [ 1.36354744e-26 6.31424820e-09 -2.82142931e-26] [ 1.36354744e-26 6.31424820e-09 -2.82142931e-26] [-1.36354744e-26 -6.31424820e-09 2.82142931e-26] [-1.36354744e-26 -6.31424820e-09 2.82142931e-26] [-4.12829815e-09 -9.53889826e-27 -2.28581677e-10] [ 4.12829815e-09 9.53889826e-27 2.28581677e-10] [-4.12829815e-09 -9.53889826e-27 -2.28581677e-10] [ 4.12829815e-09 9.53889826e-27 2.28581677e-10] [ 4.64676575e-10 -8.18904336e-27 2.36946306e-09] [-4.64676575e-10 8.18904336e-27 -2.36946306e-09] [ 4.64676575e-10 -8.18904336e-27 2.36946306e-09] [-4.64676575e-10 8.18904336e-27 -2.36946306e-09] [-8.08280083e-10 -1.67058099e-26 3.70972912e-09] [ 8.08280083e-10 1.67058099e-26 -3.70972912e-09] [-8.08280083e-10 -1.67058099e-26 3.70972912e-09] [ 8.08280083e-10 1.67058099e-26 -3.70972912e-09] [ 1.83009252e-09 -1.69674139e-27 1.60061989e-09] [-1.83009252e-09 1.69674139e-27 -1.60061989e-09] [ 1.83009252e-09 -1.69674139e-27 1.60061989e-09] [-1.83009252e-09 1.69674139e-27 -1.60061989e-09]] stress = [-1.34127190e-10 -7.12728065e-11 -1.82114606e-10 -2.58203844e-28 1.00217078e-10 2.81595750e-28] energy per atom = -4.30005021705405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0