element(s): ['Al', 'O', 'Si'] AFLOW prototype label: A2B5C_oC32_63_f_c2f_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.564', '2.6074355', '2.5745511', '0.26029427', '0.81596429', '0.13504468', '0.43242644', '0.055077294', '0.88231789', '0.3127438', '0.90982513'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.13504468 0.43242644] [0. 0.26029427 0.25 ] [0. 0.05507729 0.88231789] [0. 0.3127438 0.90982513] [0. 0.81596429 0.25 ]] spacegroup = 63 cell = [[3.564, 0, 0], [0, 9.2929, 0], [0, 0, 9.1757]] ========================================= Step Time Energy fmax BFGS: 0 13:25:25 -361.954493 24.4658 BFGS: 1 13:25:25 -370.059216 13.8203 BFGS: 2 13:25:26 -377.138425 12.2114 BFGS: 3 13:25:26 -381.635851 11.3345 BFGS: 4 13:25:26 -385.624425 11.2704 BFGS: 5 13:25:26 -389.164113 11.1317 BFGS: 6 13:25:26 -392.024987 10.9068 BFGS: 7 13:25:26 -394.240466 10.6170 BFGS: 8 13:25:26 -396.049987 10.3001 BFGS: 9 13:25:26 -397.637916 9.9741 BFGS: 10 13:25:26 -399.103261 9.6561 BFGS: 11 13:25:27 -400.498062 9.3491 BFGS: 12 13:25:27 -401.853363 9.0565 BFGS: 13 13:25:27 -403.187981 8.7797 BFGS: 14 13:25:27 -404.516400 8.5113 BFGS: 15 13:25:27 -405.847046 8.2737 BFGS: 16 13:25:27 -407.181771 8.1278 BFGS: 17 13:25:28 -408.525111 7.9793 BFGS: 18 13:25:28 -409.872348 7.8303 BFGS: 19 13:25:28 -411.220309 7.6817 BFGS: 20 13:25:28 -412.568911 7.5334 BFGS: 21 13:25:28 -413.917580 7.3964 BFGS: 22 13:25:29 -415.265534 7.2607 BFGS: 23 13:25:29 -416.613941 7.1397 BFGS: 24 13:25:29 -417.967093 7.0239 BFGS: 25 13:25:29 -419.319142 6.9141 BFGS: 26 13:25:29 -420.657365 6.7889 BFGS: 27 13:25:29 -422.041226 6.6938 BFGS: 28 13:25:29 -423.428502 6.6105 BFGS: 29 13:25:30 -424.833929 6.5524 BFGS: 30 13:25:30 -426.255687 6.5183 BFGS: 31 13:25:30 -427.709756 6.4943 BFGS: 32 13:25:30 -429.192657 6.4900 BFGS: 33 13:25:30 -430.720302 6.5027 BFGS: 34 13:25:30 -432.281932 6.7983 BFGS: 35 13:25:30 -433.885013 7.1212 BFGS: 36 13:25:30 -435.523559 7.4071 BFGS: 37 13:25:30 -437.196888 7.6907 BFGS: 38 13:25:30 -438.889108 7.9206 BFGS: 39 13:25:30 -440.590722 8.1385 BFGS: 40 13:25:30 -442.288043 8.2903 BFGS: 41 13:25:30 -443.978916 8.4375 BFGS: 42 13:25:31 -445.629603 8.4952 BFGS: 43 13:25:31 -447.240581 8.6210 BFGS: 44 13:25:31 -448.868833 9.0576 BFGS: 45 13:25:31 -450.517569 10.1564 BFGS: 46 13:25:31 -451.993689 9.5697 BFGS: 47 13:25:31 -453.453953 9.3478 BFGS: 48 13:25:31 -454.841255 9.1963 BFGS: 49 13:25:31 -456.168393 9.0587 BFGS: 50 13:25:32 -457.453112 8.9242 BFGS: 51 13:25:32 -458.710817 8.7939 BFGS: 52 13:25:32 -459.959679 8.7059 BFGS: 53 13:25:32 -461.198308 8.8441 BFGS: 54 13:25:32 -462.430637 8.9831 BFGS: 55 13:25:32 -463.659072 9.1187 BFGS: 56 13:25:32 -464.884083 9.2602 BFGS: 57 13:25:32 -466.106290 9.3996 BFGS: 58 13:25:32 -467.327514 9.5409 BFGS: 59 13:25:32 -468.547862 9.6808 BFGS: 60 13:25:32 -469.768501 9.8172 BFGS: 61 13:25:33 -470.987913 9.9523 BFGS: 62 13:25:33 -472.208776 10.0885 BFGS: 63 13:25:33 -473.428976 10.2176 BFGS: 64 13:25:33 -474.648622 10.3319 BFGS: 65 13:25:33 -475.867169 10.4416 BFGS: 66 13:25:33 -477.084063 10.5310 BFGS: 67 13:25:34 -478.298644 10.6041 BFGS: 68 13:25:34 -479.507738 10.6570 BFGS: 69 13:25:34 -480.710328 10.6917 BFGS: 70 13:25:34 -481.904525 10.6969 BFGS: 71 13:25:34 -483.090132 10.6756 BFGS: 72 13:25:34 -484.266181 10.6261 BFGS: 73 13:25:34 -485.432589 10.5485 BFGS: 74 13:25:34 -486.589708 10.4476 BFGS: 75 13:25:35 -487.738253 10.3244 BFGS: 76 13:25:35 -488.877964 10.1609 BFGS: 77 13:25:35 -490.011172 10.1920 BFGS: 78 13:25:36 -491.138194 10.4989 BFGS: 79 13:25:36 -492.260015 10.8162 BFGS: 80 13:25:36 -493.377336 11.0832 BFGS: 81 13:25:36 -494.490965 11.3876 BFGS: 82 13:25:36 -495.598755 11.6322 BFGS: 83 13:25:37 -496.704827 11.9405 BFGS: 84 13:25:37 -497.807940 12.1518 BFGS: 85 13:25:37 -498.909603 12.4679 BFGS: 86 13:25:37 -500.008876 12.6659 BFGS: 87 13:25:37 -501.102315 12.9635 BFGS: 88 13:25:37 -502.167025 13.1666 BFGS: 89 13:25:38 -503.208983 13.4320 BFGS: 90 13:25:38 -504.227139 13.6278 BFGS: 91 13:25:38 -505.223557 13.8635 BFGS: 92 13:25:38 -506.203629 14.0406 BFGS: 93 13:25:38 -507.169647 14.2483 BFGS: 94 13:25:39 -508.124298 14.4078 BFGS: 95 13:25:39 -509.074842 14.5754 BFGS: 96 13:25:39 -510.023987 14.7145 BFGS: 97 13:25:39 -510.973228 14.8622 BFGS: 98 13:25:39 -511.907414 14.9719 BFGS: 99 13:25:40 -512.820386 15.0854 BFGS: 100 13:25:40 -513.718545 15.1664 BFGS: 101 13:25:40 -514.605276 15.2367 BFGS: 102 13:25:40 -515.484189 15.2981 BFGS: 103 13:25:40 -516.355717 15.3629 BFGS: 104 13:25:40 -517.219845 15.4100 BFGS: 105 13:25:40 -518.075004 15.4646 BFGS: 106 13:25:40 -518.922104 15.4982 BFGS: 107 13:25:40 -519.756043 15.5554 BFGS: 108 13:25:41 -520.578133 15.5817 BFGS: 109 13:25:41 -521.381958 15.6353 BFGS: 110 13:25:41 -522.164530 15.6544 BFGS: 111 13:25:41 -522.920880 15.7446 BFGS: 112 13:25:41 -523.647715 15.7579 BFGS: 113 13:25:42 -524.335418 15.8748 BFGS: 114 13:25:42 -524.953403 15.8729 BFGS: 115 13:25:42 -525.484125 16.0233 BFGS: 116 13:25:42 -525.930898 16.0125 BFGS: 117 13:25:43 -526.298242 16.1614 BFGS: 118 13:25:43 -526.600269 16.1650 BFGS: 119 13:25:43 -526.853239 16.2452 BFGS: 120 13:25:43 -527.076562 16.2413 BFGS: 121 13:25:43 -527.284741 16.2369 BFGS: 122 13:25:44 -527.491079 16.2005 BFGS: 123 13:25:44 -527.697100 16.1385 BFGS: 124 13:25:44 -527.908702 16.0811 BFGS: 125 13:25:45 -528.125901 15.9875 BFGS: 126 13:25:45 -528.348757 15.9049 BFGS: 127 13:25:45 -528.576651 15.8010 BFGS: 128 13:25:46 -528.809324 15.7050 BFGS: 129 13:25:46 -529.045622 15.5998 BFGS: 130 13:25:46 -529.285092 15.4978 BFGS: 131 13:25:46 -529.526783 15.3920 BFGS: 132 13:25:47 -529.770152 15.2901 BFGS: 133 13:25:47 -530.016865 15.1875 BFGS: 134 13:25:47 -530.267883 15.0869 BFGS: 135 13:25:48 -530.525282 14.9865 BFGS: 136 13:25:48 -530.790871 14.8853 BFGS: 137 13:25:49 -531.065093 14.7858 BFGS: 138 13:25:49 -531.348625 14.6854 BFGS: 139 13:25:49 -531.642014 14.5830 BFGS: 140 13:25:49 -531.946136 14.4822 BFGS: 141 13:25:50 -532.261413 14.3789 BFGS: 142 13:25:50 -532.589078 14.2764 BFGS: 143 13:25:51 -532.928425 14.1769 BFGS: 144 13:25:51 -533.280514 14.0731 BFGS: 145 13:25:51 -533.644795 13.9693 BFGS: 146 13:25:51 -534.021906 13.8696 BFGS: 147 13:25:52 -534.411872 13.7643 BFGS: 148 13:25:52 -534.815625 13.6609 BFGS: 149 13:25:52 -535.232649 13.5595 BFGS: 150 13:25:53 -535.663249 13.4594 BFGS: 151 13:25:53 -536.106758 13.3575 BFGS: 152 13:25:53 -536.563774 13.2596 BFGS: 153 13:25:53 -537.033979 13.4458 BFGS: 154 13:25:54 -537.518609 13.6225 BFGS: 155 13:25:54 -538.016585 13.8354 BFGS: 156 13:25:54 -538.528364 14.0039 BFGS: 157 13:25:55 -539.053271 14.2252 BFGS: 158 13:25:55 -539.592755 14.3691 BFGS: 159 13:25:56 -540.144948 14.6170 BFGS: 160 13:25:56 -540.712588 14.6840 BFGS: 161 13:25:56 -541.281544 15.3160 BFGS: 162 13:25:57 -541.858811 15.7847 BFGS: 163 13:25:57 -542.481965 15.7154 BFGS: 164 13:25:58 -543.067795 16.5826 BFGS: 165 13:25:58 -543.680427 17.1065 BFGS: 166 13:25:58 -544.352074 17.0980 BFGS: 167 13:25:59 -545.024435 17.2968 BFGS: 168 13:25:59 -545.716439 17.3682 BFGS: 169 13:25:59 -546.420594 17.5217 BFGS: 170 13:26:00 -547.140960 17.6017 BFGS: 171 13:26:00 -547.875541 17.7538 BFGS: 172 13:26:01 -548.624892 17.8040 BFGS: 173 13:26:01 -549.388573 18.0469 BFGS: 174 13:26:01 -550.133119 18.5480 BFGS: 175 13:26:02 -550.948773 18.5401 BFGS: 176 13:26:02 -551.746576 18.7332 BFGS: 177 13:26:03 -552.592417 18.6827 BFGS: 178 13:26:03 -553.392269 19.1098 BFGS: 179 13:26:03 -554.155868 19.8092 BFGS: 180 13:26:04 -555.068781 19.7071 BFGS: 181 13:26:04 -555.924887 19.9689 BFGS: 182 13:26:04 -556.970125 19.2567 BFGS: 183 13:26:05 -557.921078 19.1188 BFGS: 184 13:26:05 -558.807572 19.5856 BFGS: 185 13:26:05 -559.708425 19.9899 BFGS: 186 13:26:06 -560.803423 18.7370 BFGS: 187 13:26:06 -561.801058 18.5859 BFGS: 188 13:26:06 -562.794997 18.3340 BFGS: 189 13:26:07 -563.827460 18.7682 BFGS: 190 13:26:07 -564.855227 19.0645 BFGS: 191 13:26:07 -565.826425 19.9449 BFGS: 192 13:26:08 -566.950910 19.5706 BFGS: 193 13:26:08 -568.061055 19.3430 BFGS: 194 13:26:08 -569.178591 18.9300 BFGS: 195 13:26:09 -570.270107 19.5587 BFGS: 196 13:26:09 -571.376793 19.8749 BFGS: 197 13:26:09 -572.459931 20.4119 BFGS: 198 13:26:10 -573.732602 19.5904 BFGS: 199 13:26:10 -574.932866 19.3605 BFGS: 200 13:26:10 -576.134244 19.1158 BFGS: 201 13:26:11 -577.293078 18.7530 BFGS: 202 13:26:11 -578.582371 19.3109 BFGS: 203 13:26:12 -579.822511 19.5947 BFGS: 204 13:26:12 -581.066917 19.8580 BFGS: 205 13:26:12 -582.306426 20.2030 BFGS: 206 13:26:13 -583.504022 20.8332 BFGS: 207 13:26:13 -584.899789 19.9022 BFGS: 208 13:26:14 -586.246624 19.3942 BFGS: 209 13:26:14 -587.610126 18.5747 BFGS: 210 13:26:15 -588.923746 19.2036 BFGS: 211 13:26:15 -590.249674 19.5808 BFGS: 212 13:26:15 -591.652598 18.8979 BFGS: 213 13:26:16 -593.050328 18.3380 BFGS: 214 13:26:16 -594.451101 17.6715 BFGS: 215 13:26:16 -595.820144 16.3052 BFGS: 216 13:26:17 -597.264853 17.2360 BFGS: 217 13:26:17 -598.682941 17.6301 BFGS: 218 13:26:18 -600.100632 18.0767 BFGS: 219 13:26:18 -601.515321 18.5883 BFGS: 220 13:26:18 -602.924475 19.1851 BFGS: 221 13:26:18 -604.323382 19.8935 BFGS: 222 13:26:19 -605.704646 20.7577 BFGS: 223 13:26:19 -607.056259 21.8424 BFGS: 224 13:26:19 -608.355520 23.2376 BFGS: 225 13:26:20 -609.570825 25.0956 BFGS: 226 13:26:20 -610.722352 27.3209 BFGS: 227 13:26:20 -612.196629 28.5163 BFGS: 228 13:26:21 -613.680044 29.6014 BFGS: 229 13:26:21 -615.190563 30.5542 BFGS: 230 13:26:21 -616.684942 31.4456 BFGS: 231 13:26:22 -618.174981 32.2471 BFGS: 232 13:26:22 -619.646038 32.9963 BFGS: 233 13:26:22 -621.104716 33.6558 BFGS: 234 13:26:23 -622.546177 34.2476 BFGS: 235 13:26:23 -623.970613 34.7669 BFGS: 236 13:26:23 -625.377641 35.2150 BFGS: 237 13:26:24 -626.766850 35.5906 BFGS: 238 13:26:24 -628.137265 35.9070 BFGS: 239 13:26:24 -629.488496 36.1648 BFGS: 240 13:26:24 -630.819654 36.3713 BFGS: 241 13:26:25 -632.131211 36.5288 BFGS: 242 13:26:25 -633.423451 36.6428 BFGS: 243 13:26:26 -634.697318 36.7135 BFGS: 244 13:26:26 -635.952610 36.7435 BFGS: 245 13:26:26 -637.189435 36.7478 BFGS: 246 13:26:27 -638.410269 36.7194 BFGS: 247 13:26:27 -639.610609 36.6690 BFGS: 248 13:26:27 -640.795851 36.5890 BFGS: 249 13:26:27 -641.965960 36.4813 BFGS: 250 13:26:28 -643.121780 36.3458 BFGS: 251 13:26:28 -644.261337 36.1908 BFGS: 252 13:26:29 -645.387284 36.0053 BFGS: 253 13:26:29 -646.497885 35.8056 BFGS: 254 13:26:29 -647.594741 35.5801 BFGS: 255 13:26:30 -648.675918 35.3354 BFGS: 256 13:26:30 -649.743396 35.0693 BFGS: 257 13:26:31 -650.796943 34.7765 BFGS: 258 13:26:31 -651.836312 34.4681 BFGS: 259 13:26:31 -652.860001 34.1391 BFGS: 260 13:26:32 -653.868355 33.7843 BFGS: 261 13:26:32 -654.859531 33.4147 BFGS: 262 13:26:32 -655.834045 33.0245 BFGS: 263 13:26:32 -656.790843 32.6139 BFGS: 264 13:26:33 -657.729737 32.1839 BFGS: 265 13:26:33 -658.647388 31.7371 BFGS: 266 13:26:33 -659.544519 31.2718 BFGS: 267 13:26:33 -660.419854 30.7855 BFGS: 268 13:26:33 -661.272225 30.2777 BFGS: 269 13:26:33 -662.099432 29.7539 BFGS: 270 13:26:34 -662.900963 29.2084 BFGS: 271 13:26:34 -663.674441 28.6458 BFGS: 272 13:26:34 -664.418290 28.0676 BFGS: 273 13:26:35 -665.132358 27.4665 BFGS: 274 13:26:35 -665.814147 26.8432 BFGS: 275 13:26:35 -666.462517 26.1924 BFGS: 276 13:26:36 -667.075489 25.5211 BFGS: 277 13:26:36 -667.652484 24.8225 BFGS: 278 13:26:36 -668.192610 24.0982 BFGS: 279 13:26:37 -668.696047 23.3424 BFGS: 280 13:26:37 -669.163780 22.5528 BFGS: 281 13:26:37 -669.598925 21.7209 BFGS: 282 13:26:37 -670.006368 20.8392 BFGS: 283 13:26:37 -670.397349 19.8866 BFGS: 284 13:26:37 -670.787730 18.8540 BFGS: 285 13:26:38 -671.206939 17.6760 BFGS: 286 13:26:38 -671.703761 16.2791 BFGS: 287 13:26:38 -672.360558 14.5067 BFGS: 288 13:26:39 -673.114545 12.6829 BFGS: 289 13:26:39 -674.007650 10.7917 BFGS: 290 13:26:39 -675.015449 9.9903 BFGS: 291 13:26:40 -676.011391 9.7885 BFGS: 292 13:26:40 -676.989480 9.8334 BFGS: 293 13:26:40 -677.930522 9.8392 BFGS: 294 13:26:41 -678.814588 9.8070 BFGS: 295 13:26:41 -679.615911 9.7457 BFGS: 296 13:26:41 -680.319187 9.6429 BFGS: 297 13:26:42 -680.910468 9.5234 BFGS: 298 13:26:42 -681.360601 9.3688 BFGS: 299 13:26:42 -681.693477 9.2333 BFGS: 300 13:26:43 -681.931344 9.0114 BFGS: 301 13:26:43 -682.103866 8.8823 BFGS: 302 13:26:43 -682.234062 8.5366 BFGS: 303 13:26:43 -682.377457 8.3142 BFGS: 304 13:26:44 -682.600131 7.8875 BFGS: 305 13:26:44 -682.906005 7.3704 BFGS: 306 13:26:44 -683.290010 6.7345 BFGS: 307 13:26:45 -683.728704 6.7320 BFGS: 308 13:26:45 -684.188510 6.4995 BFGS: 309 13:26:45 -684.643582 5.8266 BFGS: 310 13:26:45 -684.988254 4.7194 BFGS: 311 13:26:45 -685.166063 3.5767 BFGS: 312 13:26:46 -685.265199 2.7117 BFGS: 313 13:26:46 -685.313298 2.7108 BFGS: 314 13:26:47 -685.335877 2.8140 BFGS: 315 13:26:47 -685.357401 2.9909 BFGS: 316 13:26:48 -685.367110 3.0616 BFGS: 317 13:26:48 -685.382486 3.1318 BFGS: 318 13:26:48 -685.403017 3.1547 BFGS: 319 13:26:48 -685.465030 3.1193 BFGS: 320 13:26:49 -685.569838 3.0841 BFGS: 321 13:26:49 -685.701481 3.2367 BFGS: 322 13:26:49 -685.858370 3.3168 BFGS: 323 13:26:50 -686.034378 3.3719 BFGS: 324 13:26:50 -686.224407 3.3785 BFGS: 325 13:26:51 -686.419637 3.2780 BFGS: 326 13:26:51 -686.615281 3.0716 BFGS: 327 13:26:51 -686.802199 2.7316 BFGS: 328 13:26:52 -686.972890 2.2014 BFGS: 329 13:26:52 -687.116606 1.3836 BFGS: 330 13:26:52 -687.187557 0.7829 BFGS: 331 13:26:53 -687.198374 0.6633 BFGS: 332 13:26:53 -687.203475 0.4583 BFGS: 333 13:26:53 -687.203610 0.4459 BFGS: 334 13:26:54 -687.203746 0.4363 BFGS: 335 13:26:54 -687.203817 0.4377 BFGS: 336 13:26:54 -687.203890 0.4434 BFGS: 337 13:26:55 -687.203920 0.4480 BFGS: 338 13:26:55 -687.203937 0.4505 BFGS: 339 13:26:55 -687.203945 0.4515 BFGS: 340 13:26:55 -687.203948 0.4517 BFGS: 341 13:26:56 -687.203949 0.4517 BFGS: 342 13:26:56 -687.203951 0.4512 BFGS: 343 13:26:56 -687.203953 0.4509 BFGS: 344 13:26:57 -687.203959 0.4498 BFGS: 345 13:26:57 -687.203971 0.4482 BFGS: 346 13:26:57 -687.204005 0.4451 BFGS: 347 13:26:58 -687.204088 0.4397 BFGS: 348 13:26:58 -687.204304 0.4292 BFGS: 349 13:26:58 -687.204854 0.4124 BFGS: 350 13:26:59 -687.206078 0.3768 BFGS: 351 13:26:59 -687.209285 0.2940 BFGS: 352 13:26:59 -687.214922 0.2525 BFGS: 353 13:27:00 -687.222141 0.2833 BFGS: 354 13:27:00 -687.226697 0.1919 BFGS: 355 13:27:00 -687.227762 0.0554 BFGS: 356 13:27:01 -687.227833 0.0089 BFGS: 357 13:27:01 -687.227835 0.0017 BFGS: 358 13:27:01 -687.227836 0.0008 BFGS: 359 13:27:02 -687.227836 0.0002 BFGS: 360 13:27:02 -687.227836 0.0001 BFGS: 361 13:27:02 -687.227836 0.0000 BFGS: 362 13:27:03 -687.227836 0.0000 BFGS: 363 13:27:03 -687.227836 0.0000 BFGS: 364 13:27:03 -687.227836 0.0000 BFGS: 365 13:27:04 -687.227836 0.0000 BFGS: 366 13:27:04 -687.227836 0.0000 Minimization converged after 366 steps. Maximum force component: 7.23208845614169e-09 eV/Angstrom Maximum stress component: 6.165966009618279e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25348120e-32 8.53445694e-02 4.00914024e-01] [2.08451108e-32 9.14655431e-01 9.00914024e-01] [0.00000000e+00 8.53445694e-02 9.90859761e-02] [0.00000000e+00 9.14655431e-01 5.99085976e-01] [5.00000000e-01 5.85344569e-01 4.00914024e-01] [5.00000000e-01 4.14655431e-01 9.00914024e-01] [5.00000000e-01 5.85344569e-01 9.90859761e-02] [5.00000000e-01 4.14655431e-01 5.99085976e-01] [2.01570116e-33 4.03498503e-01 2.50000000e-01] [0.00000000e+00 5.96501497e-01 7.50000000e-01] [5.00000000e-01 9.03498503e-01 2.50000000e-01] [5.00000000e-01 9.65014974e-02 7.50000000e-01] [3.11308821e-33 1.05349207e-01 8.62526063e-01] [0.00000000e+00 8.94650793e-01 3.62526063e-01] [4.58280909e-33 1.05349207e-01 6.37473937e-01] [0.00000000e+00 8.94650793e-01 1.37473937e-01] [5.00000000e-01 6.05349207e-01 8.62526063e-01] [5.00000000e-01 3.94650793e-01 3.62526063e-01] [5.00000000e-01 6.05349207e-01 6.37473937e-01] [5.00000000e-01 3.94650793e-01 1.37473937e-01] [0.00000000e+00 2.37213328e-01 9.58456799e-01] [1.59385507e-33 7.62786672e-01 4.58456799e-01] [0.00000000e+00 2.37213328e-01 5.41543201e-01] [1.60126056e-33 7.62786672e-01 4.15432013e-02] [5.00000000e-01 7.37213328e-01 9.58456799e-01] [5.00000000e-01 2.62786672e-01 4.58456799e-01] [5.00000000e-01 7.37213328e-01 5.41543201e-01] [5.00000000e-01 2.62786672e-01 4.15432013e-02] [0.00000000e+00 7.43632221e-01 2.50000000e-01] [4.87265367e-35 2.56367779e-01 7.50000000e-01] [5.00000000e-01 2.43632221e-01 2.50000000e-01] [5.00000000e-01 7.56367779e-01 7.50000000e-01]] cellpar = Cell([[2.156591792627199, -4.7202117399317447e-36, 0.0], [6.059283872124204e-36, 9.23894925732364, 0.0], [0.0, 0.0, 7.888711161042867]]) forces = [[ 4.25312738e-31 -1.24717484e-09 -7.23208846e-09] [-4.25312738e-31 1.24717484e-09 -7.23208846e-09] [-8.17948685e-46 -1.24717484e-09 7.23208846e-09] [ 8.17948685e-46 1.24717484e-09 7.23208846e-09] [ 4.25312738e-31 -1.24717484e-09 -7.23208846e-09] [-4.25312738e-31 1.24717484e-09 -7.23208846e-09] [-8.17948685e-46 -1.24717484e-09 7.23208846e-09] [ 8.17948685e-46 1.24717484e-09 7.23208846e-09] [-1.70125095e-30 -2.07406839e-09 0.00000000e+00] [ 8.50625477e-31 2.07406839e-09 0.00000000e+00] [-1.70125095e-30 -2.07406839e-09 0.00000000e+00] [ 8.50625477e-31 2.07406839e-09 3.88943489e-31] [-1.71966291e-45 -2.62207197e-09 -2.24271383e-09] [ 1.71966291e-45 2.62207197e-09 -2.24271383e-09] [-1.71966291e-45 -2.62207197e-09 2.24271383e-09] [ 1.71966291e-45 2.62207197e-09 2.24271383e-09] [-1.71966291e-45 -2.62207197e-09 -2.24271383e-09] [ 1.71966291e-45 2.62207197e-09 -2.24271383e-09] [-1.71966291e-45 -2.62207197e-09 2.24271383e-09] [ 1.71966291e-45 2.62207197e-09 2.24271383e-09] [ 9.03227412e-46 1.37720437e-09 -1.50136845e-09] [-9.03227412e-46 -1.37720437e-09 -1.50136845e-09] [ 9.03227412e-46 1.37720437e-09 1.50136845e-09] [-9.03227412e-46 -1.37720437e-09 1.50136845e-09] [ 9.03227412e-46 1.37720437e-09 -1.50136845e-09] [-9.03227412e-46 -1.37720437e-09 -1.50136845e-09] [ 9.03227412e-46 1.37720437e-09 1.50136845e-09] [-9.03227412e-46 -1.37720437e-09 1.50136845e-09] [-1.21647767e-45 -1.85483560e-09 0.00000000e+00] [ 1.21647767e-45 1.85483560e-09 6.22309583e-30] [-1.21647767e-45 -1.85483560e-09 0.00000000e+00] [ 1.21647767e-45 1.85483560e-09 -1.70162777e-29]] stress = [ 1.04519864e-10 -1.09211932e-10 -6.16596601e-10 0.00000000e+00 0.00000000e+00 -1.38310136e-45] energy per atom = -21.475869862618577 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0