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 10:28:06 -361.954493 24.4658 BFGS: 1 10:28:07 -370.059216 13.8203 BFGS: 2 10:28:07 -377.138425 12.2114 BFGS: 3 10:28:07 -381.635851 11.3345 BFGS: 4 10:28:07 -385.624425 11.2704 BFGS: 5 10:28:07 -389.164113 11.1317 BFGS: 6 10:28:07 -392.024987 10.9068 BFGS: 7 10:28:07 -394.240466 10.6170 BFGS: 8 10:28:07 -396.049987 10.3001 BFGS: 9 10:28:07 -397.637916 9.9741 BFGS: 10 10:28:07 -399.103261 9.6561 BFGS: 11 10:28:07 -400.498062 9.3491 BFGS: 12 10:28:07 -401.853363 9.0565 BFGS: 13 10:28:07 -403.187981 8.7797 BFGS: 14 10:28:07 -404.516400 8.5113 BFGS: 15 10:28:07 -405.847046 8.2737 BFGS: 16 10:28:07 -407.181771 8.1278 BFGS: 17 10:28:07 -408.525111 7.9793 BFGS: 18 10:28:07 -409.872348 7.8303 BFGS: 19 10:28:07 -411.220309 7.6817 BFGS: 20 10:28:07 -412.568911 7.5334 BFGS: 21 10:28:08 -413.917580 7.3964 BFGS: 22 10:28:08 -415.265534 7.2607 BFGS: 23 10:28:08 -416.613941 7.1397 BFGS: 24 10:28:08 -417.967093 7.0239 BFGS: 25 10:28:08 -419.319142 6.9141 BFGS: 26 10:28:08 -420.657365 6.7889 BFGS: 27 10:28:08 -422.041226 6.6938 BFGS: 28 10:28:08 -423.428502 6.6105 BFGS: 29 10:28:09 -424.833929 6.5524 BFGS: 30 10:28:09 -426.255687 6.5183 BFGS: 31 10:28:09 -427.709756 6.4943 BFGS: 32 10:28:09 -429.192657 6.4900 BFGS: 33 10:28:09 -430.720302 6.5027 BFGS: 34 10:28:09 -432.281932 6.7983 BFGS: 35 10:28:09 -433.885013 7.1212 BFGS: 36 10:28:09 -435.523559 7.4071 BFGS: 37 10:28:09 -437.196888 7.6907 BFGS: 38 10:28:10 -438.889108 7.9206 BFGS: 39 10:28:10 -440.590722 8.1385 BFGS: 40 10:28:10 -442.288043 8.2903 BFGS: 41 10:28:10 -443.978916 8.4375 BFGS: 42 10:28:10 -445.629603 8.4952 BFGS: 43 10:28:10 -447.240581 8.6210 BFGS: 44 10:28:10 -448.868833 9.0576 BFGS: 45 10:28:10 -450.517569 10.1564 BFGS: 46 10:28:10 -451.993689 9.5697 BFGS: 47 10:28:11 -453.453953 9.3478 BFGS: 48 10:28:11 -454.841255 9.1963 BFGS: 49 10:28:11 -456.168393 9.0587 BFGS: 50 10:28:11 -457.453112 8.9242 BFGS: 51 10:28:11 -458.710817 8.7939 BFGS: 52 10:28:11 -459.959679 8.7059 BFGS: 53 10:28:11 -461.198308 8.8441 BFGS: 54 10:28:11 -462.430637 8.9831 BFGS: 55 10:28:11 -463.659072 9.1187 BFGS: 56 10:28:12 -464.884083 9.2602 BFGS: 57 10:28:12 -466.106290 9.3996 BFGS: 58 10:28:12 -467.327514 9.5409 BFGS: 59 10:28:12 -468.547862 9.6808 BFGS: 60 10:28:12 -469.768501 9.8172 BFGS: 61 10:28:12 -470.987913 9.9523 BFGS: 62 10:28:12 -472.208776 10.0885 BFGS: 63 10:28:12 -473.428976 10.2176 BFGS: 64 10:28:12 -474.648622 10.3319 BFGS: 65 10:28:12 -475.867169 10.4416 BFGS: 66 10:28:13 -477.084063 10.5310 BFGS: 67 10:28:13 -478.298644 10.6041 BFGS: 68 10:28:13 -479.507738 10.6570 BFGS: 69 10:28:13 -480.710328 10.6917 BFGS: 70 10:28:13 -481.904525 10.6969 BFGS: 71 10:28:13 -483.090132 10.6756 BFGS: 72 10:28:13 -484.266181 10.6261 BFGS: 73 10:28:13 -485.432589 10.5485 BFGS: 74 10:28:13 -486.589708 10.4476 BFGS: 75 10:28:13 -487.738253 10.3244 BFGS: 76 10:28:13 -488.877964 10.1609 BFGS: 77 10:28:13 -490.011172 10.1920 BFGS: 78 10:28:13 -491.138194 10.4989 BFGS: 79 10:28:13 -492.260015 10.8162 BFGS: 80 10:28:13 -493.377336 11.0832 BFGS: 81 10:28:13 -494.490965 11.3876 BFGS: 82 10:28:14 -495.598755 11.6322 BFGS: 83 10:28:14 -496.704827 11.9405 BFGS: 84 10:28:14 -497.807940 12.1518 BFGS: 85 10:28:14 -498.909603 12.4679 BFGS: 86 10:28:14 -500.008876 12.6659 BFGS: 87 10:28:14 -501.102315 12.9635 BFGS: 88 10:28:14 -502.167025 13.1666 BFGS: 89 10:28:14 -503.208983 13.4320 BFGS: 90 10:28:14 -504.227139 13.6278 BFGS: 91 10:28:14 -505.223557 13.8635 BFGS: 92 10:28:14 -506.203629 14.0406 BFGS: 93 10:28:14 -507.169647 14.2483 BFGS: 94 10:28:15 -508.124298 14.4078 BFGS: 95 10:28:15 -509.074842 14.5754 BFGS: 96 10:28:15 -510.023987 14.7145 BFGS: 97 10:28:15 -510.973228 14.8622 BFGS: 98 10:28:15 -511.907414 14.9719 BFGS: 99 10:28:15 -512.820386 15.0854 BFGS: 100 10:28:15 -513.718545 15.1664 BFGS: 101 10:28:15 -514.605276 15.2367 BFGS: 102 10:28:15 -515.484189 15.2981 BFGS: 103 10:28:15 -516.355717 15.3629 BFGS: 104 10:28:15 -517.219845 15.4100 BFGS: 105 10:28:15 -518.075004 15.4646 BFGS: 106 10:28:15 -518.922104 15.4982 BFGS: 107 10:28:16 -519.756043 15.5554 BFGS: 108 10:28:16 -520.578133 15.5817 BFGS: 109 10:28:16 -521.381958 15.6353 BFGS: 110 10:28:16 -522.164530 15.6544 BFGS: 111 10:28:16 -522.920880 15.7446 BFGS: 112 10:28:16 -523.647715 15.7579 BFGS: 113 10:28:16 -524.335418 15.8748 BFGS: 114 10:28:16 -524.953403 15.8729 BFGS: 115 10:28:16 -525.484125 16.0233 BFGS: 116 10:28:16 -525.930898 16.0125 BFGS: 117 10:28:16 -526.298242 16.1614 BFGS: 118 10:28:16 -526.600269 16.1650 BFGS: 119 10:28:16 -526.853239 16.2452 BFGS: 120 10:28:17 -527.076562 16.2413 BFGS: 121 10:28:17 -527.284741 16.2369 BFGS: 122 10:28:17 -527.491079 16.2005 BFGS: 123 10:28:17 -527.697100 16.1385 BFGS: 124 10:28:17 -527.908702 16.0811 BFGS: 125 10:28:17 -528.125901 15.9875 BFGS: 126 10:28:17 -528.348757 15.9049 BFGS: 127 10:28:17 -528.576651 15.8010 BFGS: 128 10:28:17 -528.809324 15.7050 BFGS: 129 10:28:17 -529.045622 15.5998 BFGS: 130 10:28:17 -529.285092 15.4978 BFGS: 131 10:28:17 -529.526783 15.3920 BFGS: 132 10:28:18 -529.770152 15.2901 BFGS: 133 10:28:18 -530.016865 15.1875 BFGS: 134 10:28:18 -530.267883 15.0869 BFGS: 135 10:28:18 -530.525282 14.9865 BFGS: 136 10:28:18 -530.790871 14.8853 BFGS: 137 10:28:18 -531.065093 14.7858 BFGS: 138 10:28:18 -531.348625 14.6854 BFGS: 139 10:28:18 -531.642014 14.5830 BFGS: 140 10:28:18 -531.946136 14.4822 BFGS: 141 10:28:18 -532.261413 14.3789 BFGS: 142 10:28:18 -532.589078 14.2764 BFGS: 143 10:28:18 -532.928425 14.1769 BFGS: 144 10:28:19 -533.280514 14.0731 BFGS: 145 10:28:19 -533.644795 13.9693 BFGS: 146 10:28:19 -534.021906 13.8696 BFGS: 147 10:28:19 -534.411872 13.7643 BFGS: 148 10:28:19 -534.815625 13.6609 BFGS: 149 10:28:19 -535.232649 13.5595 BFGS: 150 10:28:19 -535.663249 13.4594 BFGS: 151 10:28:19 -536.106758 13.3575 BFGS: 152 10:28:19 -536.563774 13.2596 BFGS: 153 10:28:19 -537.033979 13.4458 BFGS: 154 10:28:19 -537.518609 13.6225 BFGS: 155 10:28:19 -538.016585 13.8354 BFGS: 156 10:28:20 -538.528364 14.0039 BFGS: 157 10:28:20 -539.053271 14.2252 BFGS: 158 10:28:20 -539.592755 14.3691 BFGS: 159 10:28:20 -540.144948 14.6170 BFGS: 160 10:28:20 -540.712588 14.6840 BFGS: 161 10:28:20 -541.281544 15.3160 BFGS: 162 10:28:20 -541.858811 15.7847 BFGS: 163 10:28:20 -542.481965 15.7154 BFGS: 164 10:28:20 -543.067795 16.5826 BFGS: 165 10:28:20 -543.680427 17.1065 BFGS: 166 10:28:20 -544.352074 17.0980 BFGS: 167 10:28:20 -545.024435 17.2968 BFGS: 168 10:28:20 -545.716439 17.3682 BFGS: 169 10:28:20 -546.420594 17.5217 BFGS: 170 10:28:20 -547.140960 17.6017 BFGS: 171 10:28:20 -547.875541 17.7538 BFGS: 172 10:28:20 -548.624892 17.8040 BFGS: 173 10:28:20 -549.388573 18.0469 BFGS: 174 10:28:20 -550.133119 18.5480 BFGS: 175 10:28:21 -550.948773 18.5401 BFGS: 176 10:28:21 -551.746576 18.7332 BFGS: 177 10:28:21 -552.592416 18.6827 BFGS: 178 10:28:21 -553.392269 19.1098 BFGS: 179 10:28:21 -554.155866 19.8093 BFGS: 180 10:28:21 -555.068779 19.7071 BFGS: 181 10:28:21 -555.924890 19.9689 BFGS: 182 10:28:21 -556.970040 19.2573 BFGS: 183 10:28:21 -557.921012 19.1193 BFGS: 184 10:28:21 -558.807507 19.5860 BFGS: 185 10:28:22 -559.708316 19.9904 BFGS: 186 10:28:22 -560.803892 18.7233 BFGS: 187 10:28:22 -561.801207 18.5744 BFGS: 188 10:28:22 -562.794501 18.3268 BFGS: 189 10:28:22 -563.827895 18.7566 BFGS: 190 10:28:22 -564.856204 19.0508 BFGS: 191 10:28:22 -565.829262 19.9217 BFGS: 192 10:28:22 -566.953095 19.5489 BFGS: 193 10:28:23 -568.062617 19.3239 BFGS: 194 10:28:23 -569.178934 18.9152 BFGS: 195 10:28:23 -570.272479 19.5344 BFGS: 196 10:28:23 -571.379904 19.8485 BFGS: 197 10:28:23 -572.464599 20.3796 BFGS: 198 10:28:23 -573.735767 19.5518 BFGS: 199 10:28:23 -574.934546 19.3265 BFGS: 200 10:28:23 -576.134035 19.0887 BFGS: 201 10:28:23 -577.290691 18.7449 BFGS: 202 10:28:24 -578.582181 19.3307 BFGS: 203 10:28:24 -579.821827 19.6205 BFGS: 204 10:28:24 -581.066209 19.8859 BFGS: 205 10:28:24 -582.305707 20.2315 BFGS: 206 10:28:24 -583.503886 20.8570 BFGS: 207 10:28:24 -584.851663 20.2717 BFGS: 208 10:28:24 -586.192665 19.7574 BFGS: 209 10:28:24 -587.544383 19.0637 BFGS: 210 10:28:25 -588.884849 17.9014 BFGS: 211 10:28:25 -590.249735 18.5246 BFGS: 212 10:28:25 -591.610546 18.9644 BFGS: 213 10:28:25 -592.960965 19.8648 BFGS: 214 10:28:25 -594.406836 18.6689 BFGS: 215 10:28:25 -595.829168 18.1328 BFGS: 216 10:28:26 -597.251591 17.4656 BFGS: 217 10:28:26 -598.606754 15.7728 BFGS: 218 10:28:26 -600.118233 16.5611 BFGS: 219 10:28:26 -601.586502 16.9569 BFGS: 220 10:28:26 -603.051878 17.3071 BFGS: 221 10:28:26 -604.483398 16.7042 BFGS: 222 10:28:26 -605.927589 16.3128 BFGS: 223 10:28:26 -607.343026 15.8769 BFGS: 224 10:28:27 -608.875457 16.0402 BFGS: 225 10:28:27 -610.381186 16.2501 BFGS: 226 10:28:27 -611.901136 16.6733 BFGS: 227 10:28:27 -613.288332 15.9586 BFGS: 228 10:28:27 -614.760994 16.0648 BFGS: 229 10:28:27 -616.238742 16.1614 BFGS: 230 10:28:27 -617.717881 16.2478 BFGS: 231 10:28:27 -619.197299 16.3285 BFGS: 232 10:28:28 -620.676567 16.3926 BFGS: 233 10:28:28 -622.154942 16.4601 BFGS: 234 10:28:28 -623.632003 16.5075 BFGS: 235 10:28:28 -625.106948 16.5399 BFGS: 236 10:28:28 -626.579219 16.5641 BFGS: 237 10:28:28 -628.048359 16.5741 BFGS: 238 10:28:28 -629.513670 16.5735 BFGS: 239 10:28:29 -630.974768 16.5602 BFGS: 240 10:28:29 -632.431029 16.5350 BFGS: 241 10:28:29 -633.881946 16.4969 BFGS: 242 10:28:29 -635.327118 16.4543 BFGS: 243 10:28:29 -636.765795 16.4018 BFGS: 244 10:28:29 -638.197521 16.3214 BFGS: 245 10:28:29 -639.621923 16.2437 BFGS: 246 10:28:30 -641.039139 16.1643 BFGS: 247 10:28:30 -642.446911 16.0435 BFGS: 248 10:28:30 -643.845408 15.9071 BFGS: 249 10:28:30 -645.234082 15.7710 BFGS: 250 10:28:30 -646.611625 15.6011 BFGS: 251 10:28:31 -647.977369 15.4171 BFGS: 252 10:28:31 -649.330433 15.2138 BFGS: 253 10:28:31 -650.670230 15.0065 BFGS: 254 10:28:31 -651.995941 14.7788 BFGS: 255 10:28:32 -653.306480 14.5197 BFGS: 256 10:28:32 -654.600954 14.2583 BFGS: 257 10:28:32 -655.878053 14.1184 BFGS: 258 10:28:32 -657.136685 13.9975 BFGS: 259 10:28:32 -658.376103 13.9014 BFGS: 260 10:28:32 -659.595226 13.7983 BFGS: 261 10:28:32 -660.792688 13.6744 BFGS: 262 10:28:32 -661.965844 13.5418 BFGS: 263 10:28:32 -663.115765 13.3945 BFGS: 264 10:28:32 -664.239386 13.2255 BFGS: 265 10:28:33 -665.336778 13.0511 BFGS: 266 10:28:33 -666.405001 12.8492 BFGS: 267 10:28:33 -667.443007 12.6468 BFGS: 268 10:28:33 -668.449291 12.4058 BFGS: 269 10:28:33 -669.422109 12.1876 BFGS: 270 10:28:34 -670.359343 11.8765 BFGS: 271 10:28:34 -671.259621 11.6256 BFGS: 272 10:28:34 -672.120611 11.3742 BFGS: 273 10:28:34 -672.941099 11.1391 BFGS: 274 10:28:34 -673.718382 10.9111 BFGS: 275 10:28:34 -674.451048 10.6475 BFGS: 276 10:28:35 -675.136363 10.4005 BFGS: 277 10:28:35 -675.772938 10.1071 BFGS: 278 10:28:35 -676.357461 9.8530 BFGS: 279 10:28:35 -676.889234 9.5212 BFGS: 280 10:28:35 -677.364293 9.2458 BFGS: 281 10:28:35 -677.783528 8.8700 BFGS: 282 10:28:35 -678.143842 8.5555 BFGS: 283 10:28:36 -678.449351 8.1208 BFGS: 284 10:28:36 -678.702194 7.7144 BFGS: 285 10:28:36 -678.922118 7.6506 BFGS: 286 10:28:36 -679.129861 8.6272 BFGS: 287 10:28:36 -679.377732 9.1798 BFGS: 288 10:28:36 -679.723980 8.9350 BFGS: 289 10:28:36 -680.139752 9.2513 BFGS: 290 10:28:37 -680.603466 10.4052 BFGS: 291 10:28:37 -680.940058 11.5214 BFGS: 292 10:28:37 -681.193180 12.3086 BFGS: 293 10:28:37 -681.428309 12.9327 BFGS: 294 10:28:37 -681.697175 13.2559 BFGS: 295 10:28:37 -681.974750 13.2743 BFGS: 296 10:28:37 -682.274616 13.0594 BFGS: 297 10:28:38 -682.596623 12.6773 BFGS: 298 10:28:38 -682.936299 12.1820 BFGS: 299 10:28:38 -683.289659 11.5873 BFGS: 300 10:28:38 -683.652159 10.9141 BFGS: 301 10:28:38 -684.018745 10.1695 BFGS: 302 10:28:38 -684.384555 9.3636 BFGS: 303 10:28:38 -684.744789 8.5012 BFGS: 304 10:28:38 -685.094427 7.5969 BFGS: 305 10:28:39 -685.429603 6.6258 BFGS: 306 10:28:39 -685.743010 6.1211 BFGS: 307 10:28:39 -686.030779 5.6275 BFGS: 308 10:28:39 -686.286370 5.0041 BFGS: 309 10:28:39 -686.502630 4.2436 BFGS: 310 10:28:39 -686.658889 3.3958 BFGS: 311 10:28:39 -686.761162 2.4676 BFGS: 312 10:28:40 -686.819894 1.4354 BFGS: 313 10:28:40 -686.842740 1.3206 BFGS: 314 10:28:40 -686.862805 1.1987 BFGS: 315 10:28:40 -686.871976 0.9884 BFGS: 316 10:28:40 -686.876871 0.8757 BFGS: 317 10:28:41 -686.880272 0.8176 BFGS: 318 10:28:41 -686.886237 0.8272 BFGS: 319 10:28:41 -686.896257 0.9022 BFGS: 320 10:28:41 -686.915639 1.2664 BFGS: 321 10:28:41 -686.936588 1.6098 BFGS: 322 10:28:41 -686.952974 1.7940 BFGS: 323 10:28:41 -686.961251 1.6713 BFGS: 324 10:28:41 -686.963653 1.5848 BFGS: 325 10:28:41 -686.966598 1.4663 BFGS: 326 10:28:41 -686.971882 1.4382 BFGS: 327 10:28:41 -686.984245 1.3804 BFGS: 328 10:28:41 -687.006548 1.2821 BFGS: 329 10:28:41 -687.048973 1.0909 BFGS: 330 10:28:41 -687.096352 1.0782 BFGS: 331 10:28:41 -687.138489 1.0761 BFGS: 332 10:28:41 -687.175861 0.9017 BFGS: 333 10:28:41 -687.205481 0.6145 BFGS: 334 10:28:42 -687.223720 0.2974 BFGS: 335 10:28:42 -687.227308 0.1170 BFGS: 336 10:28:42 -687.227667 0.0388 BFGS: 337 10:28:42 -687.227789 0.0149 BFGS: 338 10:28:42 -687.227813 0.0184 BFGS: 339 10:28:42 -687.227829 0.0152 BFGS: 340 10:28:42 -687.227834 0.0080 BFGS: 341 10:28:42 -687.227835 0.0017 BFGS: 342 10:28:42 -687.227836 0.0006 BFGS: 343 10:28:42 -687.227836 0.0001 BFGS: 344 10:28:42 -687.227836 0.0000 BFGS: 345 10:28:42 -687.227836 0.0000 BFGS: 346 10:28:42 -687.227836 0.0000 BFGS: 347 10:28:42 -687.227836 0.0000 BFGS: 348 10:28:42 -687.227836 0.0000 BFGS: 349 10:28:42 -687.227836 0.0000 BFGS: 350 10:28:42 -687.227836 0.0000 Minimization converged after 350 steps. Maximum force component: 7.654151523898139e-09 eV/Angstrom Maximum stress component: 5.685299461608063e-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 = [[1.72220207e-32 8.53445694e-02 4.00914024e-01] [0.00000000e+00 9.14655431e-01 9.00914024e-01] [8.90454338e-33 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] [0.00000000e+00 4.03498503e-01 2.50000000e-01] [1.66229687e-34 5.96501497e-01 7.50000000e-01] [5.00000000e-01 9.03498503e-01 2.50000000e-01] [5.00000000e-01 9.65014974e-02 7.50000000e-01] [0.00000000e+00 1.05349207e-01 8.62526063e-01] [1.03160189e-35 8.94650793e-01 3.62526063e-01] [0.00000000e+00 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] [1.98673583e-35 2.37213328e-01 9.58456799e-01] [0.00000000e+00 7.62786672e-01 4.58456799e-01] [0.00000000e+00 2.37213328e-01 5.41543201e-01] [0.00000000e+00 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] [0.00000000e+00 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([[2.1565917926304983, -3.0700343621575037e-35, 0.0], [-1.3939105251875228e-34, 9.238949257543062, 0.0], [0.0, 0.0, 7.888711160944062]]) forces = [[ 6.37969108e-31 -7.65415152e-09 2.50424552e-09] [ 2.12656369e-31 7.65415152e-09 2.50424552e-09] [ 1.15480690e-43 -7.65415152e-09 -2.50424552e-09] [-6.37969108e-31 7.65415152e-09 -2.50424552e-09] [ 2.12656369e-31 -7.65415152e-09 2.50424552e-09] [ 3.18984554e-31 7.65415152e-09 2.50424552e-09] [ 1.06328185e-31 -7.65415152e-09 -2.50424552e-09] [ 2.12656369e-31 7.65415152e-09 -2.50424552e-09] [-2.05881743e-44 1.36460049e-09 0.00000000e+00] [ 2.05881743e-44 -1.36460049e-09 -1.55577396e-30] [ 4.25312738e-31 1.36460049e-09 3.11154791e-30] [-4.25312738e-31 -1.36460049e-09 -1.55577396e-30] [ 8.28762688e-44 -5.49310467e-09 1.27008719e-09] [-8.28762688e-44 5.49310467e-09 1.27008719e-09] [ 8.28762688e-44 -5.49310467e-09 -1.27008719e-09] [-2.12656369e-31 5.49310467e-09 -1.27008719e-09] [ 8.28762688e-44 -5.49310467e-09 1.27008719e-09] [-8.28762688e-44 5.49310467e-09 1.27008719e-09] [ 2.12656369e-31 -5.49310467e-09 -1.27008719e-09] [-2.12656369e-31 5.49310467e-09 -1.27008719e-09] [-3.40250191e-30 -5.40925879e-10 5.08664008e-09] [-8.16112584e-45 5.40925879e-10 5.08664008e-09] [ 3.40250191e-30 -5.40925879e-10 -5.08664008e-09] [-8.16112584e-45 5.40925879e-10 -5.08664008e-09] [-3.40250191e-30 -5.40925879e-10 5.08664008e-09] [ 1.70125095e-30 5.40925879e-10 5.08664008e-09] [ 3.40250191e-30 -5.40925879e-10 -5.08664008e-09] [-8.16112584e-45 5.40925879e-10 -5.08664008e-09] [ 5.31640923e-31 -6.30076445e-09 0.00000000e+00] [ 4.25312738e-31 6.30076445e-09 0.00000000e+00] [ 4.25312738e-31 -6.30076445e-09 0.00000000e+00] [ 2.12656369e-31 6.30076445e-09 0.00000000e+00]] stress = [ 3.28195972e-11 5.68529946e-10 -4.92339791e-10 0.00000000e+00 0.00000000e+00 -1.56930285e-43] energy per atom = -21.47586986261854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0