element(s): ['Al', 'Li'] AFLOW prototype label: AB_oC48_64_fg_def Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'z3', '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: ['12.9099', '0.99870642', '0.43466642', '0.8076059', '0.24955', '0.50074752', '0.27177758', '0.19240357', '0.99338159', '0.11659199', '0.38316363', '0.0011152447'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Li', 'Li', 'Li'] representative atom coordinates = [[0. 0.50074752 0.27177758] [0.61659199 0.88316363 0.00111524] [0.8076059 0. 0. ] [0.25 0.24955 0.25 ] [0. 0.19240357 0.99338159]] spacegroup = 64 cell = [[12.9099, 0, 0], [0, 12.8932, 0], [0, 0, 5.6115]] ========================================= Step Time Energy fmax BFGS: 0 16:15:14 -342.003319 10.9453 BFGS: 1 16:15:15 -345.110085 10.9345 BFGS: 2 16:15:15 -348.124028 10.9054 BFGS: 3 16:15:15 -351.012051 10.8579 BFGS: 4 16:15:16 -353.752053 10.7998 BFGS: 5 16:15:16 -356.343602 10.7331 BFGS: 6 16:15:16 -358.803931 10.6654 BFGS: 7 16:15:16 -361.155305 10.5981 BFGS: 8 16:15:16 -363.418955 10.5308 BFGS: 9 16:15:16 -365.612082 10.4657 BFGS: 10 16:15:16 -367.745703 10.4027 BFGS: 11 16:15:16 -369.825586 10.3417 BFGS: 12 16:15:16 -371.853225 10.2826 BFGS: 13 16:15:16 -373.827075 10.2259 BFGS: 14 16:15:16 -375.743750 10.1755 BFGS: 15 16:15:16 -377.599063 10.1243 BFGS: 16 16:15:16 -379.392726 10.0756 BFGS: 17 16:15:16 -381.124611 10.0296 BFGS: 18 16:15:16 -382.797804 9.9866 BFGS: 19 16:15:17 -384.417408 9.9469 BFGS: 20 16:15:17 -385.989721 9.9105 BFGS: 21 16:15:17 -387.521434 9.8775 BFGS: 22 16:15:17 -389.019051 9.8481 BFGS: 23 16:15:17 -390.488545 9.8222 BFGS: 24 16:15:17 -391.935208 9.7997 BFGS: 25 16:15:17 -393.363614 9.7803 BFGS: 26 16:15:17 -394.777646 9.7639 BFGS: 27 16:15:17 -396.180554 9.7502 BFGS: 28 16:15:18 -397.575017 9.7387 BFGS: 29 16:15:18 -398.963206 9.7290 BFGS: 30 16:15:18 -400.346845 9.7208 BFGS: 31 16:15:18 -401.727269 9.7136 BFGS: 32 16:15:18 -403.105477 9.7072 BFGS: 33 16:15:18 -404.482181 9.7010 BFGS: 34 16:15:18 -405.857861 9.6949 BFGS: 35 16:15:18 -407.232816 9.6886 BFGS: 36 16:15:18 -408.607215 9.6819 BFGS: 37 16:15:18 -409.981145 9.6748 BFGS: 38 16:15:18 -411.354646 9.6678 BFGS: 39 16:15:19 -412.727818 9.6593 BFGS: 40 16:15:19 -414.100535 9.6502 BFGS: 41 16:15:19 -415.472824 9.6422 BFGS: 42 16:15:19 -416.844574 9.6314 BFGS: 43 16:15:19 -418.215884 9.6254 BFGS: 44 16:15:19 -419.586692 9.6145 BFGS: 45 16:15:19 -420.957208 9.6029 BFGS: 46 16:15:19 -422.327252 9.5887 BFGS: 47 16:15:19 -423.697591 9.5733 BFGS: 48 16:15:20 -425.066952 9.5570 BFGS: 49 16:15:20 -426.435306 9.5407 BFGS: 50 16:15:20 -427.802793 9.5224 BFGS: 51 16:15:20 -429.169274 9.5029 BFGS: 52 16:15:20 -430.534641 9.4824 BFGS: 53 16:15:20 -431.899990 9.4696 BFGS: 54 16:15:20 -433.263792 9.4511 BFGS: 55 16:15:20 -434.625612 9.4310 BFGS: 56 16:15:20 -435.985197 9.4067 BFGS: 57 16:15:20 -437.344058 9.3804 BFGS: 58 16:15:21 -438.701607 9.3532 BFGS: 59 16:15:21 -440.057651 9.3277 BFGS: 60 16:15:21 -441.411078 9.3000 BFGS: 61 16:15:21 -442.763044 9.2736 BFGS: 62 16:15:21 -444.113172 9.2415 BFGS: 63 16:15:21 -445.460847 9.2077 BFGS: 64 16:15:21 -446.806321 9.1762 BFGS: 65 16:15:21 -448.150626 9.1398 BFGS: 66 16:15:21 -449.492588 9.1026 BFGS: 67 16:15:21 -450.832225 9.0650 BFGS: 68 16:15:21 -452.169875 9.0289 BFGS: 69 16:15:21 -453.505395 8.9872 BFGS: 70 16:15:22 -454.838784 8.9441 BFGS: 71 16:15:22 -456.170580 8.9047 BFGS: 72 16:15:22 -457.501016 8.8624 BFGS: 73 16:15:22 -458.829904 8.8208 BFGS: 74 16:15:22 -460.158811 8.7745 BFGS: 75 16:15:22 -461.486348 8.7250 BFGS: 76 16:15:22 -462.813168 8.6741 BFGS: 77 16:15:22 -464.139747 8.6254 BFGS: 78 16:15:22 -465.466819 8.5727 BFGS: 79 16:15:22 -466.793721 8.5186 BFGS: 80 16:15:22 -468.121746 8.4715 BFGS: 81 16:15:22 -469.450945 8.4190 BFGS: 82 16:15:23 -470.781039 8.3626 BFGS: 83 16:15:23 -472.111927 8.3057 BFGS: 84 16:15:23 -473.443454 8.2476 BFGS: 85 16:15:23 -474.775525 8.1903 BFGS: 86 16:15:23 -476.107418 8.1324 BFGS: 87 16:15:23 -477.439006 8.0735 BFGS: 88 16:15:23 -478.769635 8.0154 BFGS: 89 16:15:23 -480.098838 7.9561 BFGS: 90 16:15:23 -481.426206 7.8968 BFGS: 91 16:15:23 -482.751313 7.8375 BFGS: 92 16:15:23 -484.073312 7.7780 BFGS: 93 16:15:23 -485.391956 7.7214 BFGS: 94 16:15:23 -486.705487 7.7046 BFGS: 95 16:15:23 -488.013642 7.8287 BFGS: 96 16:15:24 -489.315601 7.9500 BFGS: 97 16:15:24 -490.610674 8.0712 BFGS: 98 16:15:24 -491.898393 8.1886 BFGS: 99 16:15:24 -493.178637 8.3064 BFGS: 100 16:15:24 -494.449947 8.4229 BFGS: 101 16:15:24 -495.711953 8.5398 BFGS: 102 16:15:24 -496.964412 8.6524 BFGS: 103 16:15:24 -498.206781 8.7668 BFGS: 104 16:15:24 -499.438619 8.8755 BFGS: 105 16:15:24 -500.658869 8.9892 BFGS: 106 16:15:24 -501.868404 9.0984 BFGS: 107 16:15:24 -503.068020 9.2103 BFGS: 108 16:15:24 -504.257070 9.3175 BFGS: 109 16:15:24 -505.435465 9.4276 BFGS: 110 16:15:25 -506.603399 9.5333 BFGS: 111 16:15:25 -507.762061 9.6410 BFGS: 112 16:15:25 -508.911095 9.7454 BFGS: 113 16:15:25 -510.050755 9.8506 BFGS: 114 16:15:25 -511.181247 9.9537 BFGS: 115 16:15:25 -512.303787 10.0586 BFGS: 116 16:15:25 -513.419273 10.1597 BFGS: 117 16:15:25 -514.528766 10.2614 BFGS: 118 16:15:25 -515.632631 10.3608 BFGS: 119 16:15:25 -516.731936 10.4596 BFGS: 120 16:15:25 -517.827480 10.5562 BFGS: 121 16:15:25 -518.920422 10.6519 BFGS: 122 16:15:25 -520.012204 10.7452 BFGS: 123 16:15:26 -521.103812 10.8387 BFGS: 124 16:15:26 -522.196586 10.9296 BFGS: 125 16:15:26 -523.292708 11.0199 BFGS: 126 16:15:26 -524.393116 11.1071 BFGS: 127 16:15:26 -525.498282 11.1926 BFGS: 128 16:15:26 -526.608881 11.2756 BFGS: 129 16:15:26 -527.724134 11.3568 BFGS: 130 16:15:26 -528.848314 11.4360 BFGS: 131 16:15:26 -529.986555 11.5117 BFGS: 132 16:15:26 -531.145111 11.5852 BFGS: 133 16:15:26 -532.331104 11.6567 BFGS: 134 16:15:26 -533.554400 11.7202 BFGS: 135 16:15:26 -534.825788 11.7857 BFGS: 136 16:15:26 -536.133169 11.8438 BFGS: 137 16:15:26 -537.460876 11.8944 BFGS: 138 16:15:27 -538.811454 11.9324 BFGS: 139 16:15:27 -540.191481 11.9651 BFGS: 140 16:15:27 -541.604589 11.9770 BFGS: 141 16:15:27 -543.062670 11.9890 BFGS: 142 16:15:27 -544.474056 12.0340 BFGS: 143 16:15:27 -546.048837 11.9795 BFGS: 144 16:15:27 -547.571268 12.0481 BFGS: 145 16:15:27 -549.122286 12.0845 BFGS: 146 16:15:27 -550.623924 12.1448 BFGS: 147 16:15:27 -551.816976 12.3484 BFGS: 148 16:15:27 -553.673708 12.0496 BFGS: 149 16:15:27 -555.075853 12.0439 BFGS: 150 16:15:27 -556.491860 12.0474 BFGS: 151 16:15:27 -557.967586 12.0437 BFGS: 152 16:15:27 -559.516429 12.0308 BFGS: 153 16:15:27 -561.072365 12.0094 BFGS: 154 16:15:27 -562.608814 11.9814 BFGS: 155 16:15:27 -564.118912 11.9469 BFGS: 156 16:15:28 -565.593268 11.9060 BFGS: 157 16:15:28 -567.022513 11.8595 BFGS: 158 16:15:28 -568.396811 11.8065 BFGS: 159 16:15:28 -569.708022 11.7496 BFGS: 160 16:15:28 -570.949537 11.6859 BFGS: 161 16:15:28 -572.115087 11.6171 BFGS: 162 16:15:28 -573.202572 11.5412 BFGS: 163 16:15:28 -574.209766 11.4592 BFGS: 164 16:15:28 -575.137104 11.3699 BFGS: 165 16:15:28 -575.988680 11.2771 BFGS: 166 16:15:28 -576.767343 11.1735 BFGS: 167 16:15:28 -577.480309 11.0689 BFGS: 168 16:15:28 -578.132238 10.9480 BFGS: 169 16:15:28 -578.731503 10.8331 BFGS: 170 16:15:28 -579.281379 10.6924 BFGS: 171 16:15:28 -579.791833 10.5744 BFGS: 172 16:15:28 -580.262367 10.4090 BFGS: 173 16:15:28 -580.704950 10.2837 BFGS: 174 16:15:28 -581.116749 10.1101 BFGS: 175 16:15:28 -581.507833 9.9564 BFGS: 176 16:15:28 -581.878654 9.7805 BFGS: 177 16:15:29 -582.234421 9.6049 BFGS: 178 16:15:29 -582.577387 9.4180 BFGS: 179 16:15:29 -582.910594 9.2254 BFGS: 180 16:15:29 -583.236247 9.0244 BFGS: 181 16:15:29 -583.556213 8.8159 BFGS: 182 16:15:29 -583.871885 8.5997 BFGS: 183 16:15:29 -584.184864 8.3755 BFGS: 184 16:15:29 -584.496367 8.1430 BFGS: 185 16:15:29 -584.807011 7.9019 BFGS: 186 16:15:29 -585.117687 7.6506 BFGS: 187 16:15:29 -585.428908 7.3899 BFGS: 188 16:15:29 -585.736203 7.1219 BFGS: 189 16:15:29 -586.023372 6.8625 BFGS: 190 16:15:29 -586.292754 6.6108 BFGS: 191 16:15:29 -586.546539 6.3667 BFGS: 192 16:15:30 -586.785813 6.1297 BFGS: 193 16:15:30 -587.011941 5.8991 BFGS: 194 16:15:30 -587.225594 5.6752 BFGS: 195 16:15:30 -587.427611 5.4571 BFGS: 196 16:15:30 -587.618454 5.2448 BFGS: 197 16:15:30 -587.798560 5.0381 BFGS: 198 16:15:30 -587.968461 4.8377 BFGS: 199 16:15:30 -588.127938 4.6415 BFGS: 200 16:15:30 -588.277807 4.4502 BFGS: 201 16:15:30 -588.418549 4.2638 BFGS: 202 16:15:30 -588.550755 4.0816 BFGS: 203 16:15:30 -588.675149 3.9034 BFGS: 204 16:15:30 -588.792762 3.7730 BFGS: 205 16:15:31 -588.904963 3.7397 BFGS: 206 16:15:31 -589.013853 3.6938 BFGS: 207 16:15:31 -589.121920 3.6297 BFGS: 208 16:15:31 -589.234512 3.5412 BFGS: 209 16:15:31 -589.360157 3.4148 BFGS: 210 16:15:31 -589.515145 3.2216 BFGS: 211 16:15:31 -589.659440 3.0259 BFGS: 212 16:15:31 -589.814237 2.8267 BFGS: 213 16:15:31 -589.987915 2.6237 BFGS: 214 16:15:31 -590.183566 2.5000 BFGS: 215 16:15:31 -590.402213 2.3984 BFGS: 216 16:15:31 -590.606101 2.2951 BFGS: 217 16:15:31 -590.789027 2.1958 BFGS: 218 16:15:31 -590.958942 2.0989 BFGS: 219 16:15:31 -591.120256 2.0028 BFGS: 220 16:15:31 -591.275409 1.9069 BFGS: 221 16:15:31 -591.425809 1.8121 BFGS: 222 16:15:31 -591.572303 1.7682 BFGS: 223 16:15:31 -591.715610 1.7310 BFGS: 224 16:15:31 -591.856197 1.6926 BFGS: 225 16:15:31 -591.993929 1.6534 BFGS: 226 16:15:32 -592.129323 1.6128 BFGS: 227 16:15:32 -592.262567 1.5695 BFGS: 228 16:15:32 -592.393180 1.5272 BFGS: 229 16:15:32 -592.521411 1.5201 BFGS: 230 16:15:32 -592.647441 1.5185 BFGS: 231 16:15:32 -592.771172 1.5125 BFGS: 232 16:15:32 -592.892519 1.5021 BFGS: 233 16:15:32 -593.011444 1.4870 BFGS: 234 16:15:32 -593.127685 1.4671 BFGS: 235 16:15:32 -593.241169 1.4444 BFGS: 236 16:15:32 -593.351784 1.4187 BFGS: 237 16:15:32 -593.459301 1.3884 BFGS: 238 16:15:32 -593.563736 1.3544 BFGS: 239 16:15:32 -593.664997 1.3168 BFGS: 240 16:15:32 -593.762905 1.2757 BFGS: 241 16:15:32 -593.857116 1.2320 BFGS: 242 16:15:32 -593.947538 1.1847 BFGS: 243 16:15:32 -594.034116 1.1343 BFGS: 244 16:15:32 -594.116807 1.0801 BFGS: 245 16:15:32 -594.195310 1.0219 BFGS: 246 16:15:32 -594.269303 0.9639 BFGS: 247 16:15:32 -594.338952 0.9034 BFGS: 248 16:15:32 -594.404114 0.8405 BFGS: 249 16:15:32 -594.464663 0.7753 BFGS: 250 16:15:32 -594.520654 0.7081 BFGS: 251 16:15:32 -594.571710 0.6384 BFGS: 252 16:15:32 -594.617936 0.5683 BFGS: 253 16:15:33 -594.659301 0.4966 BFGS: 254 16:15:33 -594.695765 0.4245 BFGS: 255 16:15:33 -594.727297 0.3797 BFGS: 256 16:15:33 -594.753894 0.3332 BFGS: 257 16:15:33 -594.775575 0.2848 BFGS: 258 16:15:33 -594.792547 0.2330 BFGS: 259 16:15:33 -594.805012 0.1845 BFGS: 260 16:15:33 -594.812909 0.1357 BFGS: 261 16:15:33 -594.816689 0.1402 BFGS: 262 16:15:33 -594.817646 0.1402 BFGS: 263 16:15:33 -594.819258 0.1370 BFGS: 264 16:15:33 -594.822027 0.1280 BFGS: 265 16:15:33 -594.825001 0.1123 BFGS: 266 16:15:33 -594.827169 0.1375 BFGS: 267 16:15:33 -594.828432 0.1170 BFGS: 268 16:15:33 -594.829665 0.0757 BFGS: 269 16:15:33 -594.830734 0.0541 BFGS: 270 16:15:33 -594.831660 0.0409 BFGS: 271 16:15:33 -594.832144 0.0288 BFGS: 272 16:15:33 -594.832305 0.0200 BFGS: 273 16:15:33 -594.832373 0.0167 BFGS: 274 16:15:33 -594.832390 0.0130 BFGS: 275 16:15:33 -594.832396 0.0071 BFGS: 276 16:15:33 -594.832398 0.0034 BFGS: 277 16:15:33 -594.832399 0.0016 BFGS: 278 16:15:33 -594.832400 0.0018 BFGS: 279 16:15:33 -594.832400 0.0018 BFGS: 280 16:15:33 -594.832401 0.0013 BFGS: 281 16:15:33 -594.832401 0.0006 BFGS: 282 16:15:34 -594.832401 0.0002 BFGS: 283 16:15:34 -594.832401 0.0001 BFGS: 284 16:15:34 -594.832401 0.0000 BFGS: 285 16:15:34 -594.832401 0.0000 BFGS: 286 16:15:34 -594.832401 0.0000 BFGS: 287 16:15:34 -594.832401 0.0000 BFGS: 288 16:15:34 -594.832401 0.0000 BFGS: 289 16:15:34 -594.832401 0.0000 BFGS: 290 16:15:34 -594.832401 0.0000 BFGS: 291 16:15:34 -594.832401 0.0000 BFGS: 292 16:15:34 -594.832401 0.0000 BFGS: 293 16:15:34 -594.832401 0.0000 Minimization converged after 293 steps. Maximum force component: 4.8616707174155475e-09 eV/Angstrom Maximum stress component: 7.864444853027642e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 5.59577776e-01 2.91095596e-01] [0.00000000e+00 9.40422224e-01 7.91095596e-01] [0.00000000e+00 5.95777755e-02 2.08904404e-01] [3.10697117e-34 4.40422224e-01 7.08904404e-01] [5.00000000e-01 5.95777755e-02 2.91095596e-01] [5.00000000e-01 4.40422224e-01 7.91095596e-01] [5.00000000e-01 5.59577776e-01 2.08904404e-01] [5.00000000e-01 9.40422224e-01 7.08904404e-01] [6.20622661e-01 8.93848848e-01 1.00200820e-01] [3.79377339e-01 6.06151152e-01 6.00200820e-01] [3.79377339e-01 3.93848848e-01 3.99799180e-01] [6.20622661e-01 1.06151152e-01 8.99799180e-01] [1.20622661e-01 3.93848848e-01 1.00200820e-01] [8.79377339e-01 1.06151152e-01 6.00200820e-01] [8.79377339e-01 8.93848848e-01 3.99799180e-01] [1.20622661e-01 6.06151152e-01 8.99799180e-01] [3.79377339e-01 1.06151152e-01 8.99799180e-01] [6.20622661e-01 3.93848848e-01 3.99799180e-01] [6.20622661e-01 6.06151152e-01 6.00200820e-01] [3.79377339e-01 8.93848848e-01 1.00200820e-01] [8.79377339e-01 6.06151152e-01 8.99799180e-01] [1.20622661e-01 8.93848848e-01 3.99799180e-01] [1.20622661e-01 1.06151152e-01 6.00200820e-01] [8.79377339e-01 3.93848848e-01 1.00200820e-01] [8.08216211e-01 1.37774706e-16 7.91391268e-17] [1.91783789e-01 5.00000000e-01 5.00000000e-01] [3.08216211e-01 5.00000000e-01 7.91391268e-17] [6.91783789e-01 1.37774706e-16 5.00000000e-01] [1.91783789e-01 1.37774706e-16 7.91391268e-17] [8.08216211e-01 5.00000000e-01 5.00000000e-01] [6.91783789e-01 5.00000000e-01 7.91391268e-17] [3.08216211e-01 1.37774706e-16 5.00000000e-01] [2.50000000e-01 2.09310925e-01 2.50000000e-01] [7.50000000e-01 2.90689075e-01 7.50000000e-01] [7.50000000e-01 7.09310925e-01 2.50000000e-01] [2.50000000e-01 7.90689075e-01 7.50000000e-01] [7.50000000e-01 7.90689075e-01 7.50000000e-01] [2.50000000e-01 7.09310925e-01 2.50000000e-01] [2.50000000e-01 2.90689075e-01 7.50000000e-01] [7.50000000e-01 2.09310925e-01 2.50000000e-01] [6.32470919e-36 2.29391910e-01 9.03353136e-01] [1.22633534e-36 2.70608090e-01 4.03353136e-01] [0.00000000e+00 7.29391910e-01 5.96646864e-01] [0.00000000e+00 7.70608090e-01 9.66468645e-02] [5.00000000e-01 7.29391910e-01 9.03353136e-01] [5.00000000e-01 7.70608090e-01 4.03353136e-01] [5.00000000e-01 2.29391910e-01 5.96646864e-01] [5.00000000e-01 2.70608090e-01 9.66468645e-02]] cellpar = Cell([[10.537250375975924, -9.242924811917398e-36, 0.0], [-8.164633349394634e-36, 10.55413591514941, 0.0], [0.0, 0.0, 4.878477464246808]]) forces = [[-2.63464747e-45 3.40571661e-09 4.54159575e-09] [ 2.63464747e-45 -3.40571661e-09 4.54159575e-09] [-2.63464747e-45 3.40571661e-09 -4.54159575e-09] [ 2.63464747e-45 -3.40571661e-09 -4.54159575e-09] [-2.63464747e-45 3.40571661e-09 4.54159575e-09] [ 2.63464747e-45 -3.40571661e-09 4.54159575e-09] [-2.63464747e-45 3.40571661e-09 -4.54159575e-09] [ 2.63464747e-45 -3.40571661e-09 -4.54159575e-09] [ 8.96598048e-10 -2.77748557e-09 -2.32147121e-10] [-8.96598048e-10 2.77748557e-09 -2.32147121e-10] [-8.96598048e-10 -2.77748557e-09 2.32147121e-10] [ 8.96598048e-10 2.77748557e-09 2.32147121e-10] [ 8.96598048e-10 -2.77748557e-09 -2.32147121e-10] [-8.96598048e-10 2.77748557e-09 -2.32147121e-10] [-8.96598048e-10 -2.77748557e-09 2.32147121e-10] [ 8.96598048e-10 2.77748557e-09 2.32147121e-10] [-8.96598048e-10 2.77748557e-09 2.32147121e-10] [ 8.96598048e-10 -2.77748557e-09 2.32147121e-10] [ 8.96598048e-10 2.77748557e-09 -2.32147121e-10] [-8.96598048e-10 -2.77748557e-09 -2.32147121e-10] [-8.96598048e-10 2.77748557e-09 2.32147121e-10] [ 8.96598048e-10 -2.77748557e-09 2.32147121e-10] [ 8.96598048e-10 2.77748557e-09 -2.32147121e-10] [-8.96598048e-10 -2.77748557e-09 -2.32147121e-10] [-4.86002593e-10 4.26305276e-46 0.00000000e+00] [ 4.86002593e-10 -1.04071815e-30 1.92422007e-30] [-4.86002593e-10 5.20359076e-31 0.00000000e+00] [ 4.86002593e-10 -4.26305276e-46 0.00000000e+00] [ 4.86002593e-10 -4.26305276e-46 0.00000000e+00] [-4.86002593e-10 1.04071815e-30 -1.92422007e-30] [ 4.86002593e-10 -5.20359076e-31 0.00000000e+00] [-4.86002593e-10 4.26305276e-46 -3.84844015e-30] [-7.38655840e-46 9.54834564e-10 0.00000000e+00] [ 6.23431865e-30 -9.54834564e-10 -1.25074305e-29] [-3.94840181e-29 9.54834564e-10 -2.69390810e-29] [-1.24686373e-29 -9.54834564e-10 -1.53937606e-29] [-4.15621244e-30 -9.54834564e-10 -1.92422007e-30] [-4.15621244e-30 9.54834564e-10 -1.15453204e-29] [ 1.66248497e-29 -9.54834564e-10 3.84844015e-30] [ 2.07810622e-29 9.54834564e-10 0.00000000e+00] [-2.09761537e-46 2.71151401e-10 4.86167072e-09] [ 2.09761537e-46 -2.71151401e-10 4.86167072e-09] [-2.09761537e-46 2.71151401e-10 -4.86167072e-09] [ 2.09761537e-46 -2.71151401e-10 -4.86167072e-09] [-2.09761537e-46 2.71151401e-10 4.86167072e-09] [ 2.09761537e-46 -2.71151401e-10 4.86167072e-09] [-2.09761537e-46 2.71151401e-10 -4.86167072e-09] [ 2.09761537e-46 -2.71151401e-10 -4.86167072e-09]] stress = [-6.83252271e-11 4.46032790e-11 -7.86444485e-11 0.00000000e+00 0.00000000e+00 -3.54666734e-33] energy per atom = -12.392341689455181 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0