element(s): ['Na', 'Sn'] AFLOW prototype label: AB2_mC48_12_g3i_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.8061', '0.51174481', '1.3333237', '124.1929', '0.74991326', '0.18211611', '0.9099689', '0.32506304', '0.41481957', '0.81739714', '0.43373013', '0.77159483', '0.88735471', '0.56125597', '0.88814945', '0.70222869', '0.28516558', '0.74748844', '0.41933778', '0.71741404', '0.74779663', '0.45172497', '0.21682719', '0.60291718'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Na', 'Na', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] representative atom coordinates = [[0. 0.74991326 0. ] [0.18211611 0. 0.9099689 ] [0.32506304 0. 0.41481957] [0.81739714 0. 0.43373013] [0.77159483 0. 0.88735471] [0.56125597 0. 0.88814945] [0.70222869 0.28516558 0.74748844] [0.41933778 0.71741404 0.74779663] [0.45172497 0.21682719 0.60291718]] spacegroup = 12 cell = [[13.8061, 0, 0], [0, 7.0652, 0], [-10.344944095267, 0, 15.226181256829]] ========================================= Step Time Energy fmax BFGS: 0 16:24:44 -285.439673 8.387966 BFGS: 1 16:24:45 -286.968327 8.408154 BFGS: 2 16:24:45 -288.480178 8.431490 BFGS: 3 16:24:45 -289.979883 8.449791 BFGS: 4 16:24:46 -291.470224 8.464843 BFGS: 5 16:24:46 -292.952815 8.476815 BFGS: 6 16:24:46 -294.428824 8.486833 BFGS: 7 16:24:47 -295.898260 8.493585 BFGS: 8 16:24:47 -297.361614 8.497841 BFGS: 9 16:24:47 -298.818739 8.499048 BFGS: 10 16:24:48 -300.269457 8.498368 BFGS: 11 16:24:48 -301.713726 8.496120 BFGS: 12 16:24:48 -303.151330 8.490958 BFGS: 13 16:24:49 -304.582346 8.484016 BFGS: 14 16:24:49 -306.005552 8.476216 BFGS: 15 16:24:50 -307.420752 8.466738 BFGS: 16 16:24:50 -308.828218 8.455069 BFGS: 17 16:24:50 -310.227385 8.441944 BFGS: 18 16:24:51 -311.618338 8.428358 BFGS: 19 16:24:51 -313.001604 8.413823 BFGS: 20 16:24:51 -314.376851 8.396745 BFGS: 21 16:24:52 -315.743884 8.377660 BFGS: 22 16:24:52 -317.102401 8.357004 BFGS: 23 16:24:52 -318.452272 8.334753 BFGS: 24 16:24:53 -319.793650 8.313817 BFGS: 25 16:24:53 -321.126899 8.288276 BFGS: 26 16:24:54 -322.451045 8.264464 BFGS: 27 16:24:54 -323.766065 8.241844 BFGS: 28 16:24:54 -325.071705 8.220367 BFGS: 29 16:24:55 -326.368074 8.196136 BFGS: 30 16:24:55 -327.655000 8.171511 BFGS: 31 16:24:56 -328.932133 8.145960 BFGS: 32 16:24:56 -330.199825 8.120809 BFGS: 33 16:24:56 -331.458232 8.094424 BFGS: 34 16:24:57 -332.707068 8.068089 BFGS: 35 16:24:57 -333.946740 8.040468 BFGS: 36 16:24:57 -335.177411 8.012354 BFGS: 37 16:24:58 -336.399167 7.985223 BFGS: 38 16:24:58 -337.612717 7.957767 BFGS: 39 16:24:58 -338.817963 7.928987 BFGS: 40 16:24:59 -340.015357 7.900161 BFGS: 41 16:24:59 -341.205285 7.871031 BFGS: 42 16:25:00 -342.387658 7.840500 BFGS: 43 16:25:00 -343.562772 7.809589 BFGS: 44 16:25:00 -344.731113 7.780999 BFGS: 45 16:25:01 -345.892224 7.751436 BFGS: 46 16:25:01 -347.047298 7.720550 BFGS: 47 16:25:01 -348.196441 7.689756 BFGS: 48 16:25:02 -349.339924 7.658678 BFGS: 49 16:25:02 -350.477376 7.629474 BFGS: 50 16:25:02 -351.608091 7.596299 BFGS: 51 16:25:03 -352.732519 7.562138 BFGS: 52 16:25:03 -353.851141 7.527518 BFGS: 53 16:25:03 -354.964017 7.493414 BFGS: 54 16:25:04 -356.071178 7.457462 BFGS: 55 16:25:04 -357.173240 7.423775 BFGS: 56 16:25:04 -358.269994 7.388295 BFGS: 57 16:25:05 -359.361528 7.348532 BFGS: 58 16:25:05 -360.448761 7.308710 BFGS: 59 16:25:05 -361.531828 7.267723 BFGS: 60 16:25:06 -362.611011 7.227917 BFGS: 61 16:25:06 -363.686334 7.184417 BFGS: 62 16:25:06 -364.758067 7.138769 BFGS: 63 16:25:07 -365.826253 7.090743 BFGS: 64 16:25:07 -366.891027 7.041569 BFGS: 65 16:25:07 -367.950711 6.990126 BFGS: 66 16:25:08 -369.004544 6.937140 BFGS: 67 16:25:08 -370.051852 6.882086 BFGS: 68 16:25:08 -371.092634 6.825765 BFGS: 69 16:25:09 -372.126030 6.769959 BFGS: 70 16:25:09 -373.151872 6.725758 BFGS: 71 16:25:09 -374.169751 6.681351 BFGS: 72 16:25:10 -375.179017 6.636774 BFGS: 73 16:25:10 -376.179252 6.592442 BFGS: 74 16:25:11 -377.169741 6.548368 BFGS: 75 16:25:11 -378.149868 6.503733 BFGS: 76 16:25:11 -379.119140 6.459030 BFGS: 77 16:25:12 -380.077191 6.414826 BFGS: 78 16:25:12 -381.023335 6.372375 BFGS: 79 16:25:12 -381.956364 6.325772 BFGS: 80 16:25:13 -382.876293 6.279795 BFGS: 81 16:25:13 -383.782358 6.234181 BFGS: 82 16:25:13 -384.673931 6.188879 BFGS: 83 16:25:14 -385.550438 6.141572 BFGS: 84 16:25:14 -386.411491 6.095917 BFGS: 85 16:25:15 -387.256722 6.049060 BFGS: 86 16:25:15 -388.085822 6.000798 BFGS: 87 16:25:15 -388.898223 5.951590 BFGS: 88 16:25:16 -389.693922 5.903310 BFGS: 89 16:25:16 -390.472509 5.854374 BFGS: 90 16:25:16 -391.233648 5.806565 BFGS: 91 16:25:17 -391.977322 5.757508 BFGS: 92 16:25:17 -392.703533 5.706722 BFGS: 93 16:25:17 -393.412101 5.655369 BFGS: 94 16:25:18 -394.102947 5.606592 BFGS: 95 16:25:18 -394.776150 5.557859 BFGS: 96 16:25:18 -395.431716 5.505965 BFGS: 97 16:25:19 -396.069890 5.455234 BFGS: 98 16:25:19 -396.690643 5.403245 BFGS: 99 16:25:20 -397.294355 5.351203 BFGS: 100 16:25:20 -397.881296 5.299395 BFGS: 101 16:25:20 -398.451756 5.248146 BFGS: 102 16:25:21 -399.006166 5.196135 BFGS: 103 16:25:21 -399.544892 5.145939 BFGS: 104 16:25:21 -400.068332 5.095132 BFGS: 105 16:25:22 -400.576825 5.044287 BFGS: 106 16:25:22 -401.070740 4.993864 BFGS: 107 16:25:23 -401.550624 4.945283 BFGS: 108 16:25:23 -402.016936 4.897601 BFGS: 109 16:25:23 -402.470436 4.849808 BFGS: 110 16:25:24 -402.911530 4.803567 BFGS: 111 16:25:24 -403.340799 4.757082 BFGS: 112 16:25:24 -403.758861 4.712483 BFGS: 113 16:25:25 -404.166194 4.667795 BFGS: 114 16:25:25 -404.563544 4.625362 BFGS: 115 16:25:25 -404.951429 4.582774 BFGS: 116 16:25:26 -405.330435 4.541477 BFGS: 117 16:25:26 -405.701197 4.501866 BFGS: 118 16:25:26 -406.064335 4.463027 BFGS: 119 16:25:27 -406.420621 4.429351 BFGS: 120 16:25:27 -406.770622 4.393852 BFGS: 121 16:25:27 -407.114922 4.359245 BFGS: 122 16:25:28 -407.454101 4.325907 BFGS: 123 16:25:28 -407.788845 4.294866 BFGS: 124 16:25:28 -408.119711 4.264248 BFGS: 125 16:25:28 -408.447331 4.236074 BFGS: 126 16:25:29 -408.772337 4.208394 BFGS: 127 16:25:29 -409.095118 4.181800 BFGS: 128 16:25:29 -409.416245 4.156460 BFGS: 129 16:25:30 -409.736229 4.132501 BFGS: 130 16:25:30 -410.055561 4.109680 BFGS: 131 16:25:30 -410.374617 4.088440 BFGS: 132 16:25:30 -410.693785 4.067257 BFGS: 133 16:25:30 -411.013314 4.047481 BFGS: 134 16:25:31 -411.333379 4.027547 BFGS: 135 16:25:31 -411.654094 4.008190 BFGS: 136 16:25:31 -411.975256 3.989516 BFGS: 137 16:25:32 -412.297243 3.971429 BFGS: 138 16:25:32 -412.620301 3.954018 BFGS: 139 16:25:32 -412.944830 3.939081 BFGS: 140 16:25:33 -413.271291 3.922382 BFGS: 141 16:25:33 -413.600132 3.907426 BFGS: 142 16:25:34 -413.931977 3.891307 BFGS: 143 16:25:34 -414.267448 3.877763 BFGS: 144 16:25:34 -414.607142 3.864457 BFGS: 145 16:25:35 -414.951950 3.852625 BFGS: 146 16:25:35 -415.302646 3.840781 BFGS: 147 16:25:36 -415.660303 3.831285 BFGS: 148 16:25:36 -416.026005 3.822450 BFGS: 149 16:25:36 -416.401382 3.816643 BFGS: 150 16:25:37 -416.788159 3.813307 BFGS: 151 16:25:37 -417.188554 3.812749 BFGS: 152 16:25:37 -417.604801 3.816391 BFGS: 153 16:25:38 -418.039585 3.822339 BFGS: 154 16:25:38 -418.496370 3.832456 BFGS: 155 16:25:39 -418.978646 3.846730 BFGS: 156 16:25:39 -419.491270 3.871399 BFGS: 157 16:25:39 -420.038152 3.897444 BFGS: 158 16:25:40 -420.626907 3.936213 BFGS: 159 16:25:40 -421.261162 3.977149 BFGS: 160 16:25:40 -421.955803 4.060868 BFGS: 161 16:25:41 -422.654188 4.132263 BFGS: 162 16:25:41 -423.462525 4.219315 BFGS: 163 16:25:42 -424.333687 4.285762 BFGS: 164 16:25:42 -425.301959 4.403748 BFGS: 165 16:25:42 -426.330315 4.456237 BFGS: 166 16:25:43 -427.243849 4.411396 BFGS: 167 16:25:43 -428.531718 4.571296 BFGS: 168 16:25:43 -429.762463 4.647348 BFGS: 169 16:25:44 -430.674300 4.894270 BFGS: 170 16:25:44 -432.209868 4.717548 BFGS: 171 16:25:44 -433.743581 4.819417 BFGS: 172 16:25:45 -435.363144 4.907542 BFGS: 173 16:25:45 -437.022830 4.973309 BFGS: 174 16:25:46 -438.714989 5.007377 BFGS: 175 16:25:46 -440.408000 5.006949 BFGS: 176 16:25:46 -442.083037 4.967284 BFGS: 177 16:25:47 -443.717592 4.888153 BFGS: 178 16:25:47 -445.283690 4.770282 BFGS: 179 16:25:47 -446.761253 4.620024 BFGS: 180 16:25:48 -448.135666 4.433146 BFGS: 181 16:25:48 -449.405095 4.222190 BFGS: 182 16:25:49 -450.569857 3.991714 BFGS: 183 16:25:49 -451.635131 3.746927 BFGS: 184 16:25:49 -452.607990 3.496418 BFGS: 185 16:25:50 -453.495282 3.259378 BFGS: 186 16:25:50 -454.304988 3.276588 BFGS: 187 16:25:50 -455.045689 3.306641 BFGS: 188 16:25:51 -455.724446 3.347262 BFGS: 189 16:25:51 -456.349202 3.397080 BFGS: 190 16:25:52 -456.927187 3.455874 BFGS: 191 16:25:52 -457.465493 3.522079 BFGS: 192 16:25:53 -457.969461 3.594194 BFGS: 193 16:25:53 -458.445249 3.670755 BFGS: 194 16:25:53 -458.897644 3.752193 BFGS: 195 16:25:54 -459.330731 3.834211 BFGS: 196 16:25:54 -459.748004 3.917629 BFGS: 197 16:25:54 -460.152610 4.002684 BFGS: 198 16:25:55 -460.547822 4.088525 BFGS: 199 16:25:55 -460.936033 4.174670 BFGS: 200 16:25:56 -461.319428 4.261271 BFGS: 201 16:25:56 -461.700291 4.348753 BFGS: 202 16:25:56 -462.080737 4.435918 BFGS: 203 16:25:57 -462.462674 4.520425 BFGS: 204 16:25:57 -462.847427 4.606477 BFGS: 205 16:25:57 -463.236562 4.696179 BFGS: 206 16:25:58 -463.630417 4.783774 BFGS: 207 16:25:58 -464.028678 4.872702 BFGS: 208 16:25:59 -464.429000 4.960573 BFGS: 209 16:25:59 -464.828001 5.047760 BFGS: 210 16:25:59 -465.220092 5.132739 BFGS: 211 16:26:00 -465.598415 5.214160 BFGS: 212 16:26:00 -465.941796 5.284447 BFGS: 213 16:26:00 -466.240057 5.337890 BFGS: 214 16:26:01 -466.502125 5.373021 BFGS: 215 16:26:01 -466.741264 5.387427 BFGS: 216 16:26:01 -466.969431 5.382122 BFGS: 217 16:26:02 -467.194363 5.362547 BFGS: 218 16:26:02 -467.419661 5.329092 BFGS: 219 16:26:03 -467.646766 5.287246 BFGS: 220 16:26:03 -467.875729 5.236101 BFGS: 221 16:26:03 -468.106098 5.177953 BFGS: 222 16:26:04 -468.337158 5.114921 BFGS: 223 16:26:04 -468.568237 5.046356 BFGS: 224 16:26:04 -468.798656 4.976263 BFGS: 225 16:26:05 -469.027645 4.899071 BFGS: 226 16:26:05 -469.254871 4.820699 BFGS: 227 16:26:06 -469.479664 4.739027 BFGS: 228 16:26:06 -469.701650 4.655193 BFGS: 229 16:26:06 -469.920256 4.567710 BFGS: 230 16:26:07 -470.135308 4.478551 BFGS: 231 16:26:07 -470.346475 4.389389 BFGS: 232 16:26:08 -470.553478 4.297275 BFGS: 233 16:26:08 -470.756236 4.203518 BFGS: 234 16:26:08 -470.954628 4.109937 BFGS: 235 16:26:09 -471.148437 4.014829 BFGS: 236 16:26:09 -471.337952 3.919048 BFGS: 237 16:26:09 -471.522950 3.822924 BFGS: 238 16:26:10 -471.703600 3.726418 BFGS: 239 16:26:10 -471.879989 3.629451 BFGS: 240 16:26:11 -472.052058 3.533534 BFGS: 241 16:26:11 -472.219970 3.437864 BFGS: 242 16:26:11 -472.383806 3.340987 BFGS: 243 16:26:12 -472.543617 3.243731 BFGS: 244 16:26:12 -472.699493 3.146885 BFGS: 245 16:26:12 -472.851448 3.051601 BFGS: 246 16:26:13 -472.999506 2.954639 BFGS: 247 16:26:13 -473.143922 2.859292 BFGS: 248 16:26:14 -473.284630 2.764376 BFGS: 249 16:26:14 -473.421814 2.669751 BFGS: 250 16:26:14 -473.555357 2.575872 BFGS: 251 16:26:15 -473.685337 2.483159 BFGS: 252 16:26:15 -473.811772 2.389893 BFGS: 253 16:26:16 -473.934618 2.297390 BFGS: 254 16:26:16 -474.053946 2.205539 BFGS: 255 16:26:16 -474.169755 2.114329 BFGS: 256 16:26:17 -474.282034 2.023861 BFGS: 257 16:26:17 -474.390812 1.935631 BFGS: 258 16:26:17 -474.496016 1.849263 BFGS: 259 16:26:18 -474.597636 1.761385 BFGS: 260 16:26:18 -474.695731 1.674398 BFGS: 261 16:26:18 -474.790177 1.588538 BFGS: 262 16:26:19 -474.881039 1.503471 BFGS: 263 16:26:19 -474.968237 1.419800 BFGS: 264 16:26:20 -475.051857 1.340695 BFGS: 265 16:26:20 -475.131804 1.259731 BFGS: 266 16:26:20 -475.208090 1.178883 BFGS: 267 16:26:21 -475.280663 1.099522 BFGS: 268 16:26:21 -475.349571 1.022899 BFGS: 269 16:26:21 -475.414739 0.945621 BFGS: 270 16:26:22 -475.476108 0.869571 BFGS: 271 16:26:22 -475.533654 0.859637 BFGS: 272 16:26:22 -475.587374 0.856004 BFGS: 273 16:26:23 -475.637285 0.850878 BFGS: 274 16:26:23 -475.683355 0.846425 BFGS: 275 16:26:23 -475.725645 0.839634 BFGS: 276 16:26:24 -475.764170 0.833432 BFGS: 277 16:26:24 -475.799076 0.825064 BFGS: 278 16:26:24 -475.830545 0.816171 BFGS: 279 16:26:25 -475.858771 0.803383 BFGS: 280 16:26:25 -475.884171 0.782432 BFGS: 281 16:26:26 -475.907391 0.753493 BFGS: 282 16:26:26 -475.929903 0.707552 BFGS: 283 16:26:26 -475.954420 0.624203 BFGS: 284 16:26:27 -475.980113 0.490779 BFGS: 285 16:26:27 -476.005389 0.326569 BFGS: 286 16:26:27 -476.024160 0.185456 BFGS: 287 16:26:28 -476.031471 0.165995 BFGS: 288 16:26:28 -476.034156 0.169949 BFGS: 289 16:26:28 -476.036171 0.153391 BFGS: 290 16:26:29 -476.038874 0.146034 BFGS: 291 16:26:29 -476.041390 0.120411 BFGS: 292 16:26:29 -476.043179 0.083147 BFGS: 293 16:26:30 -476.044362 0.081906 BFGS: 294 16:26:30 -476.045508 0.069822 BFGS: 295 16:26:30 -476.046072 0.059391 BFGS: 296 16:26:31 -476.046386 0.053928 BFGS: 297 16:26:31 -476.046527 0.045526 BFGS: 298 16:26:31 -476.046713 0.029823 BFGS: 299 16:26:32 -476.046835 0.017076 BFGS: 300 16:26:32 -476.046925 0.012823 BFGS: 301 16:26:33 -476.046978 0.012530 BFGS: 302 16:26:33 -476.046998 0.011967 BFGS: 303 16:26:33 -476.047014 0.010507 BFGS: 304 16:26:34 -476.047018 0.009730 BFGS: 305 16:26:34 -476.047024 0.008241 BFGS: 306 16:26:34 -476.047028 0.007216 BFGS: 307 16:26:35 -476.047034 0.005885 BFGS: 308 16:26:35 -476.047039 0.004801 BFGS: 309 16:26:35 -476.047044 0.003955 BFGS: 310 16:26:36 -476.047047 0.004557 BFGS: 311 16:26:36 -476.047051 0.004889 BFGS: 312 16:26:37 -476.047056 0.004723 BFGS: 313 16:26:37 -476.047061 0.005152 BFGS: 314 16:26:37 -476.047065 0.004590 BFGS: 315 16:26:38 -476.047067 0.003904 BFGS: 316 16:26:38 -476.047068 0.003184 BFGS: 317 16:26:38 -476.047069 0.002099 BFGS: 318 16:26:39 -476.047070 0.001001 BFGS: 319 16:26:39 -476.047070 0.000783 BFGS: 320 16:26:40 -476.047071 0.000453 BFGS: 321 16:26:40 -476.047071 0.000295 BFGS: 322 16:26:40 -476.047071 0.000214 BFGS: 323 16:26:41 -476.047071 0.000134 BFGS: 324 16:26:41 -476.047071 0.000104 BFGS: 325 16:26:41 -476.047071 0.000067 BFGS: 326 16:26:42 -476.047071 0.000052 BFGS: 327 16:26:42 -476.047071 0.000032 BFGS: 328 16:26:43 -476.047071 0.000014 BFGS: 329 16:26:43 -476.047071 0.000004 BFGS: 330 16:26:43 -476.047071 0.000002 BFGS: 331 16:26:44 -476.047071 0.000002 BFGS: 332 16:26:44 -476.047071 0.000001 BFGS: 333 16:26:44 -476.047071 0.000001 BFGS: 334 16:26:45 -476.047071 0.000001 BFGS: 335 16:26:45 -476.047071 0.000000 BFGS: 336 16:26:45 -476.047071 0.000000 BFGS: 337 16:26:46 -476.047071 0.000000 BFGS: 338 16:26:46 -476.047071 0.000000 BFGS: 339 16:26:47 -476.047071 0.000000 BFGS: 340 16:26:47 -476.047071 0.000000 BFGS: 341 16:26:47 -476.047071 0.000000 BFGS: 342 16:26:48 -476.047071 0.000000 BFGS: 343 16:26:48 -476.047071 0.000000 BFGS: 344 16:26:48 -476.047071 0.000000 BFGS: 345 16:26:49 -476.047071 0.000000 BFGS: 346 16:26:49 -476.047071 0.000000 BFGS: 347 16:26:50 -476.047071 0.000000 Minimization converged after 347 steps. Maximum force component: 9.352222548469905e-09 eV/Angstrom Maximum stress component: 6.147399682069797e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[5.91303277e-33 7.49789033e-01 6.72642661e-33] [5.00000000e-01 2.49789033e-01 0.00000000e+00] [0.00000000e+00 2.50210967e-01 0.00000000e+00] [5.00000000e-01 7.50210967e-01 3.78664155e-18] [2.02373349e-01 5.52366933e-32 9.20578802e-01] [7.97626651e-01 0.00000000e+00 7.94211980e-02] [7.02373349e-01 5.00000000e-01 9.20578802e-01] [2.97626651e-01 5.00000000e-01 7.94211980e-02] [3.68397080e-01 2.97428349e-32 4.10849461e-01] [6.31602920e-01 1.06224410e-32 5.89150539e-01] [8.68397080e-01 5.00000000e-01 4.10849461e-01] [1.31602920e-01 5.00000000e-01 5.89150539e-01] [8.67232835e-01 2.65561026e-32 4.13552925e-01] [1.32767165e-01 1.91203938e-32 5.86447075e-01] [3.67232835e-01 5.00000000e-01 4.13552925e-01] [6.32767165e-01 5.00000000e-01 5.86447075e-01] [7.92295578e-01 4.24897641e-32 8.60814922e-01] [2.07704422e-01 9.56019692e-33 1.39185078e-01] [2.92295578e-01 5.00000000e-01 8.60814922e-01] [7.07704422e-01 5.00000000e-01 1.39185078e-01] [5.48761773e-01 2.54938585e-32 8.63154533e-01] [4.51238227e-01 1.69959056e-32 1.36845467e-01] [4.87617732e-02 5.00000000e-01 8.63154533e-01] [9.51238227e-01 5.00000000e-01 1.36845467e-01] [5.94625568e-01 2.61670911e-01 7.37164550e-01] [4.05374432e-01 2.61670911e-01 2.62835450e-01] [9.46255676e-02 7.61670911e-01 7.37164550e-01] [9.05374432e-01 7.61670911e-01 2.62835450e-01] [4.05374432e-01 7.38329089e-01 2.62835450e-01] [5.94625568e-01 7.38329089e-01 7.37164550e-01] [9.05374432e-01 2.38329089e-01 2.62835450e-01] [9.46255676e-02 2.38329089e-01 7.37164550e-01] [3.46932940e-01 7.52158050e-01 7.38880041e-01] [6.53067060e-01 7.52158050e-01 2.61119959e-01] [8.46932940e-01 2.52158050e-01 7.38880041e-01] [1.53067060e-01 2.52158050e-01 2.61119959e-01] [6.53067060e-01 2.47841950e-01 2.61119959e-01] [3.46932940e-01 2.47841950e-01 7.38880041e-01] [1.53067060e-01 7.47841950e-01 2.61119959e-01] [8.46932940e-01 7.47841950e-01 7.38880041e-01] [3.72548623e-01 2.49393787e-01 5.75918574e-01] [6.27451377e-01 2.49393787e-01 4.24081426e-01] [8.72548623e-01 7.49393787e-01 5.75918574e-01] [1.27451377e-01 7.49393787e-01 4.24081426e-01] [6.27451377e-01 7.50606213e-01 4.24081426e-01] [3.72548623e-01 7.50606213e-01 5.75918574e-01] [1.27451377e-01 2.50606213e-01 4.24081426e-01] [8.72548623e-01 2.50606213e-01 5.75918574e-01]] cellpar = Cell([[10.683266031556723, -2.7837392366538405e-17, 0.6543503777070045], [-1.3493104045459015e-17, 5.801845176727167, -6.131959513980023e-17], [-7.287289011833455, -1.1453778097521353e-16, 14.213385579168555]]) forces = [[-6.81018668e-28 2.92828460e-10 -3.09489861e-27] [-6.81018668e-28 2.92828460e-10 -3.09489861e-27] [ 6.81018668e-28 -2.92828460e-10 3.09489861e-27] [ 6.81018668e-28 -2.92828460e-10 3.09489861e-27] [-9.15877040e-10 1.43946228e-26 -1.37445859e-09] [ 9.15877040e-10 -1.43946228e-26 1.37445859e-09] [-9.15877040e-10 1.43946228e-26 -1.37445859e-09] [ 9.15877040e-10 -1.43946228e-26 1.37445859e-09] [ 5.36494425e-09 1.19812854e-26 -2.52160203e-09] [-5.36494425e-09 -1.19812854e-26 2.52160203e-09] [ 5.36494425e-09 1.19812854e-26 -2.52160203e-09] [-5.36494425e-09 -1.19812854e-26 2.52160203e-09] [-3.68406659e-09 1.61159297e-26 -9.41074117e-10] [ 3.68406659e-09 -1.61159297e-26 9.41074117e-10] [-3.68406659e-09 1.61159297e-26 -9.41074117e-10] [ 3.68406659e-09 -1.61159297e-26 9.41074117e-10] [-1.70691247e-09 -6.88008075e-27 1.13911896e-09] [ 1.70691247e-09 6.88008075e-27 -1.13911896e-09] [-1.70691247e-09 -6.88008075e-27 1.13911896e-09] [ 1.70691247e-09 6.88008075e-27 -1.13911896e-09] [ 9.35222255e-09 1.02843489e-26 -3.23174489e-09] [-9.35222255e-09 -1.02843311e-26 3.23174489e-09] [ 9.35222255e-09 1.02843311e-26 -3.23174489e-09] [-9.35222255e-09 -1.02843311e-26 3.23174489e-09] [ 1.77971510e-09 6.14218137e-09 -2.98998940e-09] [-1.77971510e-09 6.14218137e-09 2.98998940e-09] [ 1.77971510e-09 6.14218137e-09 -2.98998940e-09] [-1.77971510e-09 6.14218137e-09 2.98998940e-09] [-1.77971510e-09 -6.14218137e-09 2.98998940e-09] [ 1.77971510e-09 -6.14218137e-09 -2.98998940e-09] [-1.77971510e-09 -6.14218137e-09 2.98998940e-09] [ 1.77971510e-09 -6.14218137e-09 -2.98998940e-09] [-6.97228809e-11 -7.19660390e-10 1.72537006e-09] [ 6.97228809e-11 -7.19660390e-10 -1.72537006e-09] [-6.97228809e-11 -7.19660390e-10 1.72537006e-09] [ 6.97228809e-11 -7.19660390e-10 -1.72537006e-09] [ 6.97228809e-11 7.19660390e-10 -1.72537006e-09] [-6.97228809e-11 7.19660390e-10 1.72537006e-09] [ 6.97228809e-11 7.19660390e-10 -1.72537006e-09] [-6.97228809e-11 7.19660390e-10 1.72537006e-09] [-4.13688722e-09 4.68387880e-10 5.41741631e-09] [ 4.13688722e-09 4.68387880e-10 -5.41741631e-09] [-4.13688722e-09 4.68387880e-10 5.41741631e-09] [ 4.13688722e-09 4.68387880e-10 -5.41741631e-09] [ 4.13688722e-09 -4.68387880e-10 -5.41741631e-09] [-4.13688722e-09 -4.68387880e-10 5.41741631e-09] [ 4.13688722e-09 -4.68387880e-10 -5.41741631e-09] [-4.13688722e-09 -4.68387880e-10 5.41741631e-09]] stress = [ 6.14739968e-11 2.09928334e-11 -4.49197311e-11 -1.15567750e-28 -6.12622384e-11 1.72383077e-28] energy per atom = -9.91764730665403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0