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 13:29:33 -285.439673 8.3880 BFGS: 1 13:29:33 -286.968327 8.4082 BFGS: 2 13:29:34 -288.480178 8.4315 BFGS: 3 13:29:34 -289.979883 8.4498 BFGS: 4 13:29:34 -291.470224 8.4648 BFGS: 5 13:29:34 -292.952815 8.4768 BFGS: 6 13:29:34 -294.428824 8.4868 BFGS: 7 13:29:34 -295.898260 8.4936 BFGS: 8 13:29:34 -297.361614 8.4978 BFGS: 9 13:29:34 -298.818739 8.4990 BFGS: 10 13:29:34 -300.269457 8.4984 BFGS: 11 13:29:35 -301.713726 8.4961 BFGS: 12 13:29:35 -303.151330 8.4910 BFGS: 13 13:29:35 -304.582346 8.4840 BFGS: 14 13:29:35 -306.005552 8.4762 BFGS: 15 13:29:35 -307.420752 8.4667 BFGS: 16 13:29:35 -308.828218 8.4551 BFGS: 17 13:29:35 -310.227385 8.4419 BFGS: 18 13:29:36 -311.618338 8.4284 BFGS: 19 13:29:36 -313.001604 8.4138 BFGS: 20 13:29:36 -314.376851 8.3967 BFGS: 21 13:29:36 -315.743884 8.3777 BFGS: 22 13:29:36 -317.102401 8.3570 BFGS: 23 13:29:37 -318.452272 8.3348 BFGS: 24 13:29:37 -319.793650 8.3138 BFGS: 25 13:29:37 -321.126899 8.2883 BFGS: 26 13:29:37 -322.451045 8.2645 BFGS: 27 13:29:37 -323.766065 8.2418 BFGS: 28 13:29:38 -325.071705 8.2204 BFGS: 29 13:29:38 -326.368074 8.1961 BFGS: 30 13:29:38 -327.655000 8.1715 BFGS: 31 13:29:38 -328.932133 8.1460 BFGS: 32 13:29:38 -330.199825 8.1208 BFGS: 33 13:29:38 -331.458232 8.0944 BFGS: 34 13:29:38 -332.707068 8.0681 BFGS: 35 13:29:39 -333.946740 8.0405 BFGS: 36 13:29:39 -335.177411 8.0124 BFGS: 37 13:29:39 -336.399167 7.9852 BFGS: 38 13:29:39 -337.612717 7.9578 BFGS: 39 13:29:39 -338.817963 7.9290 BFGS: 40 13:29:39 -340.015357 7.9002 BFGS: 41 13:29:39 -341.205285 7.8710 BFGS: 42 13:29:39 -342.387658 7.8405 BFGS: 43 13:29:39 -343.562772 7.8096 BFGS: 44 13:29:40 -344.731113 7.7810 BFGS: 45 13:29:40 -345.892224 7.7514 BFGS: 46 13:29:40 -347.047298 7.7205 BFGS: 47 13:29:40 -348.196441 7.6898 BFGS: 48 13:29:40 -349.339924 7.6587 BFGS: 49 13:29:40 -350.477376 7.6295 BFGS: 50 13:29:40 -351.608091 7.5963 BFGS: 51 13:29:41 -352.732519 7.5621 BFGS: 52 13:29:41 -353.851141 7.5275 BFGS: 53 13:29:41 -354.964017 7.4934 BFGS: 54 13:29:41 -356.071178 7.4575 BFGS: 55 13:29:41 -357.173240 7.4238 BFGS: 56 13:29:41 -358.269994 7.3883 BFGS: 57 13:29:41 -359.361528 7.3485 BFGS: 58 13:29:41 -360.448761 7.3087 BFGS: 59 13:29:42 -361.531828 7.2677 BFGS: 60 13:29:42 -362.611011 7.2279 BFGS: 61 13:29:42 -363.686334 7.1844 BFGS: 62 13:29:42 -364.758067 7.1388 BFGS: 63 13:29:42 -365.826253 7.0907 BFGS: 64 13:29:42 -366.891027 7.0416 BFGS: 65 13:29:42 -367.950711 6.9901 BFGS: 66 13:29:42 -369.004544 6.9371 BFGS: 67 13:29:42 -370.051852 6.8821 BFGS: 68 13:29:43 -371.092634 6.8258 BFGS: 69 13:29:43 -372.126030 6.7700 BFGS: 70 13:29:43 -373.151872 6.7258 BFGS: 71 13:29:43 -374.169751 6.6814 BFGS: 72 13:29:43 -375.179017 6.6368 BFGS: 73 13:29:43 -376.179252 6.5924 BFGS: 74 13:29:43 -377.169741 6.5484 BFGS: 75 13:29:44 -378.149868 6.5037 BFGS: 76 13:29:44 -379.119140 6.4590 BFGS: 77 13:29:44 -380.077191 6.4148 BFGS: 78 13:29:44 -381.023335 6.3724 BFGS: 79 13:29:44 -381.956364 6.3258 BFGS: 80 13:29:45 -382.876293 6.2798 BFGS: 81 13:29:45 -383.782358 6.2342 BFGS: 82 13:29:45 -384.673931 6.1889 BFGS: 83 13:29:45 -385.550438 6.1416 BFGS: 84 13:29:45 -386.411491 6.0959 BFGS: 85 13:29:45 -387.256722 6.0491 BFGS: 86 13:29:45 -388.085822 6.0008 BFGS: 87 13:29:45 -388.898223 5.9516 BFGS: 88 13:29:46 -389.693922 5.9033 BFGS: 89 13:29:46 -390.472509 5.8544 BFGS: 90 13:29:46 -391.233648 5.8066 BFGS: 91 13:29:46 -391.977322 5.7575 BFGS: 92 13:29:46 -392.703533 5.7067 BFGS: 93 13:29:46 -393.412101 5.6554 BFGS: 94 13:29:46 -394.102947 5.6066 BFGS: 95 13:29:46 -394.776150 5.5579 BFGS: 96 13:29:46 -395.431716 5.5060 BFGS: 97 13:29:46 -396.069890 5.4552 BFGS: 98 13:29:46 -396.690643 5.4032 BFGS: 99 13:29:47 -397.294355 5.3512 BFGS: 100 13:29:47 -397.881296 5.2994 BFGS: 101 13:29:47 -398.451756 5.2481 BFGS: 102 13:29:47 -399.006166 5.1961 BFGS: 103 13:29:47 -399.544892 5.1459 BFGS: 104 13:29:47 -400.068332 5.0951 BFGS: 105 13:29:48 -400.576825 5.0443 BFGS: 106 13:29:48 -401.070740 4.9939 BFGS: 107 13:29:48 -401.550624 4.9453 BFGS: 108 13:29:48 -402.016936 4.8976 BFGS: 109 13:29:48 -402.470436 4.8498 BFGS: 110 13:29:48 -402.911530 4.8036 BFGS: 111 13:29:48 -403.340799 4.7571 BFGS: 112 13:29:48 -403.758861 4.7125 BFGS: 113 13:29:48 -404.166194 4.6678 BFGS: 114 13:29:49 -404.563544 4.6254 BFGS: 115 13:29:49 -404.951429 4.5828 BFGS: 116 13:29:49 -405.330435 4.5415 BFGS: 117 13:29:49 -405.701197 4.5019 BFGS: 118 13:29:49 -406.064335 4.4630 BFGS: 119 13:29:49 -406.420621 4.4294 BFGS: 120 13:29:49 -406.770622 4.3939 BFGS: 121 13:29:49 -407.114922 4.3592 BFGS: 122 13:29:50 -407.454101 4.3259 BFGS: 123 13:29:50 -407.788845 4.2949 BFGS: 124 13:29:50 -408.119711 4.2642 BFGS: 125 13:29:50 -408.447331 4.2361 BFGS: 126 13:29:50 -408.772337 4.2084 BFGS: 127 13:29:50 -409.095118 4.1818 BFGS: 128 13:29:50 -409.416245 4.1565 BFGS: 129 13:29:50 -409.736229 4.1325 BFGS: 130 13:29:51 -410.055561 4.1097 BFGS: 131 13:29:51 -410.374617 4.0884 BFGS: 132 13:29:51 -410.693785 4.0673 BFGS: 133 13:29:51 -411.013314 4.0475 BFGS: 134 13:29:51 -411.333379 4.0275 BFGS: 135 13:29:51 -411.654094 4.0082 BFGS: 136 13:29:51 -411.975256 3.9895 BFGS: 137 13:29:52 -412.297243 3.9714 BFGS: 138 13:29:52 -412.620301 3.9540 BFGS: 139 13:29:52 -412.944830 3.9391 BFGS: 140 13:29:52 -413.271291 3.9224 BFGS: 141 13:29:52 -413.600132 3.9074 BFGS: 142 13:29:52 -413.931977 3.8913 BFGS: 143 13:29:52 -414.267448 3.8778 BFGS: 144 13:29:53 -414.607142 3.8645 BFGS: 145 13:29:53 -414.951950 3.8526 BFGS: 146 13:29:53 -415.302646 3.8408 BFGS: 147 13:29:53 -415.660303 3.8313 BFGS: 148 13:29:53 -416.026005 3.8225 BFGS: 149 13:29:53 -416.401382 3.8166 BFGS: 150 13:29:53 -416.788159 3.8133 BFGS: 151 13:29:54 -417.188554 3.8127 BFGS: 152 13:29:54 -417.604801 3.8164 BFGS: 153 13:29:54 -418.039585 3.8223 BFGS: 154 13:29:54 -418.496370 3.8325 BFGS: 155 13:29:54 -418.978646 3.8467 BFGS: 156 13:29:54 -419.491270 3.8714 BFGS: 157 13:29:54 -420.038152 3.8974 BFGS: 158 13:29:54 -420.626907 3.9362 BFGS: 159 13:29:55 -421.261162 3.9771 BFGS: 160 13:29:55 -421.955803 4.0609 BFGS: 161 13:29:55 -422.654188 4.1323 BFGS: 162 13:29:55 -423.462525 4.2193 BFGS: 163 13:29:55 -424.333687 4.2858 BFGS: 164 13:29:55 -425.301959 4.4037 BFGS: 165 13:29:55 -426.330315 4.4562 BFGS: 166 13:29:55 -427.243849 4.4114 BFGS: 167 13:29:55 -428.531718 4.5713 BFGS: 168 13:29:56 -429.762463 4.6473 BFGS: 169 13:29:56 -430.674300 4.8943 BFGS: 170 13:29:56 -432.209868 4.7175 BFGS: 171 13:29:56 -433.743581 4.8194 BFGS: 172 13:29:56 -435.363144 4.9075 BFGS: 173 13:29:56 -437.022830 4.9733 BFGS: 174 13:29:56 -438.714989 5.0074 BFGS: 175 13:29:56 -440.408000 5.0069 BFGS: 176 13:29:56 -442.083037 4.9673 BFGS: 177 13:29:57 -443.717592 4.8882 BFGS: 178 13:29:57 -445.283690 4.7703 BFGS: 179 13:29:57 -446.761253 4.6200 BFGS: 180 13:29:57 -448.135666 4.4331 BFGS: 181 13:29:57 -449.405095 4.2222 BFGS: 182 13:29:57 -450.569857 3.9917 BFGS: 183 13:29:58 -451.635131 3.7469 BFGS: 184 13:29:58 -452.607990 3.4964 BFGS: 185 13:29:58 -453.495282 3.2594 BFGS: 186 13:29:58 -454.304988 3.2766 BFGS: 187 13:29:58 -455.045689 3.3066 BFGS: 188 13:29:58 -455.724446 3.3473 BFGS: 189 13:29:59 -456.349202 3.3971 BFGS: 190 13:29:59 -456.927187 3.4559 BFGS: 191 13:29:59 -457.465493 3.5221 BFGS: 192 13:29:59 -457.969461 3.5942 BFGS: 193 13:29:59 -458.445249 3.6708 BFGS: 194 13:29:59 -458.897644 3.7522 BFGS: 195 13:30:00 -459.330731 3.8342 BFGS: 196 13:30:00 -459.748004 3.9176 BFGS: 197 13:30:00 -460.152610 4.0027 BFGS: 198 13:30:00 -460.547822 4.0885 BFGS: 199 13:30:00 -460.936033 4.1747 BFGS: 200 13:30:00 -461.319428 4.2613 BFGS: 201 13:30:00 -461.700291 4.3488 BFGS: 202 13:30:00 -462.080737 4.4359 BFGS: 203 13:30:00 -462.462674 4.5204 BFGS: 204 13:30:00 -462.847427 4.6065 BFGS: 205 13:30:01 -463.236562 4.6962 BFGS: 206 13:30:01 -463.630417 4.7838 BFGS: 207 13:30:01 -464.028678 4.8727 BFGS: 208 13:30:01 -464.429000 4.9606 BFGS: 209 13:30:01 -464.828001 5.0478 BFGS: 210 13:30:02 -465.220092 5.1327 BFGS: 211 13:30:02 -465.598415 5.2142 BFGS: 212 13:30:02 -465.941796 5.2844 BFGS: 213 13:30:02 -466.240057 5.3379 BFGS: 214 13:30:02 -466.502125 5.3730 BFGS: 215 13:30:02 -466.741264 5.3874 BFGS: 216 13:30:02 -466.969431 5.3821 BFGS: 217 13:30:02 -467.194363 5.3625 BFGS: 218 13:30:02 -467.419661 5.3291 BFGS: 219 13:30:02 -467.646766 5.2872 BFGS: 220 13:30:03 -467.875729 5.2361 BFGS: 221 13:30:03 -468.106098 5.1780 BFGS: 222 13:30:03 -468.337158 5.1149 BFGS: 223 13:30:03 -468.568237 5.0464 BFGS: 224 13:30:03 -468.798656 4.9763 BFGS: 225 13:30:03 -469.027645 4.8991 BFGS: 226 13:30:03 -469.254871 4.8207 BFGS: 227 13:30:03 -469.479664 4.7390 BFGS: 228 13:30:03 -469.701650 4.6552 BFGS: 229 13:30:03 -469.920256 4.5677 BFGS: 230 13:30:03 -470.135308 4.4786 BFGS: 231 13:30:03 -470.346475 4.3894 BFGS: 232 13:30:03 -470.553478 4.2973 BFGS: 233 13:30:04 -470.756236 4.2035 BFGS: 234 13:30:04 -470.954628 4.1099 BFGS: 235 13:30:04 -471.148437 4.0148 BFGS: 236 13:30:04 -471.337952 3.9190 BFGS: 237 13:30:04 -471.522950 3.8229 BFGS: 238 13:30:05 -471.703600 3.7264 BFGS: 239 13:30:05 -471.879989 3.6295 BFGS: 240 13:30:05 -472.052058 3.5335 BFGS: 241 13:30:05 -472.219970 3.4379 BFGS: 242 13:30:05 -472.383806 3.3410 BFGS: 243 13:30:05 -472.543617 3.2437 BFGS: 244 13:30:06 -472.699493 3.1469 BFGS: 245 13:30:06 -472.851448 3.0516 BFGS: 246 13:30:06 -472.999506 2.9546 BFGS: 247 13:30:06 -473.143922 2.8593 BFGS: 248 13:30:06 -473.284630 2.7644 BFGS: 249 13:30:06 -473.421814 2.6698 BFGS: 250 13:30:07 -473.555357 2.5759 BFGS: 251 13:30:07 -473.685337 2.4832 BFGS: 252 13:30:07 -473.811772 2.3899 BFGS: 253 13:30:07 -473.934618 2.2974 BFGS: 254 13:30:07 -474.053946 2.2055 BFGS: 255 13:30:07 -474.169755 2.1143 BFGS: 256 13:30:07 -474.282034 2.0239 BFGS: 257 13:30:08 -474.390812 1.9356 BFGS: 258 13:30:08 -474.496016 1.8493 BFGS: 259 13:30:08 -474.597636 1.7614 BFGS: 260 13:30:08 -474.695731 1.6744 BFGS: 261 13:30:08 -474.790177 1.5885 BFGS: 262 13:30:08 -474.881039 1.5035 BFGS: 263 13:30:08 -474.968237 1.4198 BFGS: 264 13:30:08 -475.051857 1.3407 BFGS: 265 13:30:09 -475.131804 1.2597 BFGS: 266 13:30:09 -475.208090 1.1789 BFGS: 267 13:30:09 -475.280663 1.0995 BFGS: 268 13:30:09 -475.349571 1.0229 BFGS: 269 13:30:09 -475.414739 0.9456 BFGS: 270 13:30:09 -475.476108 0.8696 BFGS: 271 13:30:09 -475.533654 0.8596 BFGS: 272 13:30:09 -475.587374 0.8560 BFGS: 273 13:30:09 -475.637285 0.8509 BFGS: 274 13:30:09 -475.683355 0.8464 BFGS: 275 13:30:09 -475.725645 0.8396 BFGS: 276 13:30:09 -475.764170 0.8334 BFGS: 277 13:30:09 -475.799076 0.8251 BFGS: 278 13:30:09 -475.830545 0.8162 BFGS: 279 13:30:09 -475.858771 0.8034 BFGS: 280 13:30:09 -475.884171 0.7824 BFGS: 281 13:30:09 -475.907391 0.7535 BFGS: 282 13:30:09 -475.929903 0.7076 BFGS: 283 13:30:09 -475.954420 0.6242 BFGS: 284 13:30:09 -475.980113 0.4908 BFGS: 285 13:30:09 -476.005389 0.3266 BFGS: 286 13:30:09 -476.024160 0.1855 BFGS: 287 13:30:09 -476.031471 0.1660 BFGS: 288 13:30:09 -476.034156 0.1699 BFGS: 289 13:30:09 -476.036171 0.1534 BFGS: 290 13:30:10 -476.038874 0.1460 BFGS: 291 13:30:10 -476.041390 0.1204 BFGS: 292 13:30:10 -476.043179 0.0831 BFGS: 293 13:30:10 -476.044362 0.0819 BFGS: 294 13:30:10 -476.045508 0.0698 BFGS: 295 13:30:10 -476.046072 0.0594 BFGS: 296 13:30:10 -476.046386 0.0539 BFGS: 297 13:30:10 -476.046527 0.0455 BFGS: 298 13:30:10 -476.046713 0.0298 BFGS: 299 13:30:10 -476.046835 0.0171 BFGS: 300 13:30:10 -476.046925 0.0128 BFGS: 301 13:30:10 -476.046978 0.0125 BFGS: 302 13:30:10 -476.046998 0.0120 BFGS: 303 13:30:10 -476.047014 0.0105 BFGS: 304 13:30:10 -476.047018 0.0097 BFGS: 305 13:30:10 -476.047024 0.0082 BFGS: 306 13:30:10 -476.047028 0.0072 BFGS: 307 13:30:10 -476.047034 0.0059 BFGS: 308 13:30:10 -476.047039 0.0048 BFGS: 309 13:30:10 -476.047044 0.0040 BFGS: 310 13:30:10 -476.047047 0.0046 BFGS: 311 13:30:10 -476.047051 0.0049 BFGS: 312 13:30:10 -476.047056 0.0047 BFGS: 313 13:30:10 -476.047061 0.0052 BFGS: 314 13:30:10 -476.047065 0.0046 BFGS: 315 13:30:10 -476.047067 0.0039 BFGS: 316 13:30:10 -476.047068 0.0032 BFGS: 317 13:30:10 -476.047069 0.0021 BFGS: 318 13:30:10 -476.047070 0.0010 BFGS: 319 13:30:10 -476.047070 0.0008 BFGS: 320 13:30:10 -476.047071 0.0005 BFGS: 321 13:30:10 -476.047071 0.0003 BFGS: 322 13:30:10 -476.047071 0.0002 BFGS: 323 13:30:10 -476.047071 0.0001 BFGS: 324 13:30:10 -476.047071 0.0001 BFGS: 325 13:30:10 -476.047071 0.0001 BFGS: 326 13:30:10 -476.047071 0.0001 BFGS: 327 13:30:10 -476.047071 0.0000 BFGS: 328 13:30:10 -476.047071 0.0000 BFGS: 329 13:30:11 -476.047071 0.0000 BFGS: 330 13:30:11 -476.047071 0.0000 BFGS: 331 13:30:11 -476.047071 0.0000 BFGS: 332 13:30:11 -476.047071 0.0000 BFGS: 333 13:30:11 -476.047071 0.0000 BFGS: 334 13:30:11 -476.047071 0.0000 BFGS: 335 13:30:11 -476.047071 0.0000 BFGS: 336 13:30:11 -476.047071 0.0000 BFGS: 337 13:30:11 -476.047071 0.0000 BFGS: 338 13:30:11 -476.047071 0.0000 BFGS: 339 13:30:11 -476.047071 0.0000 BFGS: 340 13:30:11 -476.047071 0.0000 BFGS: 341 13:30:11 -476.047071 0.0000 BFGS: 342 13:30:11 -476.047071 0.0000 BFGS: 343 13:30:11 -476.047071 0.0000 BFGS: 344 13:30:11 -476.047071 0.0000 BFGS: 345 13:30:11 -476.047071 0.0000 BFGS: 346 13:30:11 -476.047071 0.0000 BFGS: 347 13:30:11 -476.047071 0.0000 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