element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_abcd_f Parameter names: ['a', 'b/a', 'c/a', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1307', '0.66198269', '1.3705948', '0.33541082', '0.83999636', '0.076103389', '0.77328691', '0.89786568'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0. ] [0. 0.33541082 0.25 ] [0.25 0. 0.83999636] [0.07610339 0.77328691 0.89786568]] spacegroup = 54 cell = [[7.1307, 0, 0], [0, 4.7204, 0], [0, 0, 9.7733]] ========================================= Step Time Energy fmax BFGS: 0 15:48:15 -108.632112 56.0268 BFGS: 1 15:48:15 -127.026832 30.9667 BFGS: 2 15:48:15 -139.828000 26.4200 BFGS: 3 15:48:16 -150.115900 18.0575 BFGS: 4 15:48:16 -155.032931 14.2582 BFGS: 5 15:48:17 -158.924132 10.7538 BFGS: 6 15:48:17 -161.537760 8.4243 BFGS: 7 15:48:18 -163.716975 6.3906 BFGS: 8 15:48:19 -165.549115 4.5986 BFGS: 9 15:48:19 -167.167958 3.1613 BFGS: 10 15:48:20 -168.288387 3.8914 BFGS: 11 15:48:20 -169.160992 4.5177 BFGS: 12 15:48:22 -169.925220 5.0216 BFGS: 13 15:48:22 -170.637827 5.4226 BFGS: 14 15:48:23 -171.328387 5.7699 BFGS: 15 15:48:23 -172.006593 6.0826 BFGS: 16 15:48:24 -172.680286 6.3709 BFGS: 17 15:48:24 -173.352754 6.6432 BFGS: 18 15:48:24 -174.025099 6.9041 BFGS: 19 15:48:25 -174.698094 7.1682 BFGS: 20 15:48:25 -175.374486 7.4151 BFGS: 21 15:48:26 -176.054646 7.6493 BFGS: 22 15:48:26 -176.738836 7.8662 BFGS: 23 15:48:27 -177.426099 8.0602 BFGS: 24 15:48:27 -178.115095 8.2267 BFGS: 25 15:48:28 -178.803542 8.3705 BFGS: 26 15:48:29 -179.488741 8.4800 BFGS: 27 15:48:29 -180.166042 8.5688 BFGS: 28 15:48:30 -180.832626 8.6325 BFGS: 29 15:48:31 -181.467365 8.6743 BFGS: 30 15:48:31 -182.087504 8.7109 BFGS: 31 15:48:32 -182.700317 8.7465 BFGS: 32 15:48:32 -183.307777 8.7818 BFGS: 33 15:48:33 -183.911166 8.8171 BFGS: 34 15:48:34 -184.512069 8.8526 BFGS: 35 15:48:34 -185.114731 8.8878 BFGS: 36 15:48:35 -185.713297 8.9281 BFGS: 37 15:48:35 -186.314926 8.9632 BFGS: 38 15:48:36 -186.915173 8.9990 BFGS: 39 15:48:36 -187.518356 9.0347 BFGS: 40 15:48:37 -188.123507 9.0707 BFGS: 41 15:48:38 -188.732468 9.1064 BFGS: 42 15:48:38 -189.345343 9.1422 BFGS: 43 15:48:39 -189.963474 9.1780 BFGS: 44 15:48:40 -190.588013 9.2527 BFGS: 45 15:48:41 -191.217338 9.3301 BFGS: 46 15:48:41 -191.854665 9.4100 BFGS: 47 15:48:42 -192.498780 9.4943 BFGS: 48 15:48:43 -193.153042 9.5957 BFGS: 49 15:48:45 -193.813605 9.6794 BFGS: 50 15:48:46 -194.486361 9.7668 BFGS: 51 15:48:47 -195.165883 9.8546 BFGS: 52 15:48:48 -195.858282 9.9518 BFGS: 53 15:48:49 -196.560324 10.0450 BFGS: 54 15:48:50 -197.274053 10.1392 BFGS: 55 15:48:51 -197.997238 10.2343 BFGS: 56 15:48:52 -198.733415 10.3319 BFGS: 57 15:48:52 -199.480251 10.4355 BFGS: 58 15:48:53 -200.241915 10.5362 BFGS: 59 15:48:54 -201.012570 10.6369 BFGS: 60 15:48:54 -201.798122 10.7464 BFGS: 61 15:48:55 -202.593755 10.8499 BFGS: 62 15:48:55 -203.403669 10.9568 BFGS: 63 15:48:55 -204.223618 11.0630 BFGS: 64 15:48:55 -205.061436 11.1721 BFGS: 65 15:48:56 -205.905373 11.2796 BFGS: 66 15:48:57 -206.768846 11.3915 BFGS: 67 15:48:57 -207.634331 11.5001 BFGS: 68 15:48:58 -208.522229 11.6157 BFGS: 69 15:48:58 -209.409213 11.7273 BFGS: 70 15:48:59 -210.321784 11.8503 BFGS: 71 15:49:00 -211.230174 11.9670 BFGS: 72 15:49:01 -212.167911 12.0969 BFGS: 73 15:49:01 -213.089345 12.2035 BFGS: 74 15:49:02 -214.043032 12.3195 BFGS: 75 15:49:02 -214.983504 12.4358 BFGS: 76 15:49:03 -215.935386 12.5402 BFGS: 77 15:49:04 -216.914320 12.6558 BFGS: 78 15:49:05 -217.879311 12.7735 BFGS: 79 15:49:06 -218.808378 12.8554 BFGS: 80 15:49:07 -219.677993 12.9114 BFGS: 81 15:49:08 -220.712649 13.0360 BFGS: 82 15:49:09 -221.727707 13.1548 BFGS: 83 15:49:09 -222.763730 13.2818 BFGS: 84 15:49:11 -223.809054 13.4170 BFGS: 85 15:49:12 -224.865584 13.5554 BFGS: 86 15:49:12 -225.937129 13.6921 BFGS: 87 15:49:14 -227.019489 13.8362 BFGS: 88 15:49:15 -228.114101 13.9781 BFGS: 89 15:49:16 -229.220606 14.1229 BFGS: 90 15:49:16 -230.340964 14.2807 BFGS: 91 15:49:17 -231.472076 14.4297 BFGS: 92 15:49:17 -232.619003 14.5819 BFGS: 93 15:49:17 -233.779075 14.7358 BFGS: 94 15:49:18 -234.954199 14.8926 BFGS: 95 15:49:18 -236.143831 15.0517 BFGS: 96 15:49:19 -237.349025 15.2130 BFGS: 97 15:49:19 -238.570401 15.3855 BFGS: 98 15:49:20 -239.806420 15.5500 BFGS: 99 15:49:20 -241.060999 15.7172 BFGS: 100 15:49:21 -242.331978 15.8864 BFGS: 101 15:49:21 -243.623091 16.0570 BFGS: 102 15:49:22 -244.931302 16.2278 BFGS: 103 15:49:23 -246.259581 16.3999 BFGS: 104 15:49:24 -247.604622 16.5716 BFGS: 105 15:49:24 -248.969876 16.7435 BFGS: 106 15:49:25 -250.352571 16.9165 BFGS: 107 15:49:26 -251.755269 17.0873 BFGS: 108 15:49:27 -253.178328 17.2551 BFGS: 109 15:49:27 -254.618874 17.4275 BFGS: 110 15:49:28 -256.075005 17.5874 BFGS: 111 15:49:28 -257.552319 17.7485 BFGS: 112 15:49:29 -259.042229 17.8984 BFGS: 113 15:49:29 -260.553855 18.0582 BFGS: 114 15:49:30 -262.068455 18.2021 BFGS: 115 15:49:30 -263.607144 18.3301 BFGS: 116 15:49:31 -265.147484 18.4477 BFGS: 117 15:49:31 -266.720273 18.5579 BFGS: 118 15:49:32 -268.261390 18.6490 BFGS: 119 15:49:33 -269.890498 18.7414 BFGS: 120 15:49:34 -271.794994 18.8684 BFGS: 121 15:49:34 -273.326581 18.9102 BFGS: 122 15:49:35 -274.862455 18.9297 BFGS: 123 15:49:35 -276.386365 18.9299 BFGS: 124 15:49:36 -277.889203 18.9092 BFGS: 125 15:49:37 -279.365925 18.8675 BFGS: 126 15:49:37 -280.814727 18.8106 BFGS: 127 15:49:38 -282.237249 18.7349 BFGS: 128 15:49:39 -283.632485 18.6378 BFGS: 129 15:49:39 -285.002688 18.5253 BFGS: 130 15:49:40 -286.350530 18.3992 BFGS: 131 15:49:40 -287.678834 18.2609 BFGS: 132 15:49:41 -288.990385 18.1117 BFGS: 133 15:49:41 -290.287823 17.9528 BFGS: 134 15:49:42 -291.573591 17.7851 BFGS: 135 15:49:43 -292.850220 17.6181 BFGS: 136 15:49:44 -294.128858 17.4522 BFGS: 137 15:49:45 -295.392963 17.2788 BFGS: 138 15:49:45 -296.656915 17.0933 BFGS: 139 15:49:46 -297.915121 16.8933 BFGS: 140 15:49:46 -299.174114 16.7027 BFGS: 141 15:49:47 -300.434157 16.4921 BFGS: 142 15:49:47 -301.695868 16.2773 BFGS: 143 15:49:48 -302.959380 16.0605 BFGS: 144 15:49:48 -304.227044 15.8401 BFGS: 145 15:49:49 -305.500808 15.6145 BFGS: 146 15:49:49 -306.775845 15.3854 BFGS: 147 15:49:50 -308.054729 15.1528 BFGS: 148 15:49:50 -309.337918 14.9169 BFGS: 149 15:49:51 -310.625574 14.6777 BFGS: 150 15:49:53 -311.918223 14.4431 BFGS: 151 15:49:53 -313.216935 14.2008 BFGS: 152 15:49:53 -314.520475 13.9548 BFGS: 153 15:49:54 -315.822404 13.7051 BFGS: 154 15:49:54 -317.127663 13.4576 BFGS: 155 15:49:55 -318.436314 13.2056 BFGS: 156 15:49:55 -319.745512 12.9483 BFGS: 157 15:49:56 -321.052531 12.6897 BFGS: 158 15:49:56 -322.358895 13.1603 BFGS: 159 15:49:57 -323.667350 13.7806 BFGS: 160 15:49:57 -324.969444 14.3916 BFGS: 161 15:49:58 -326.270261 14.9988 BFGS: 162 15:49:59 -327.572221 15.6040 BFGS: 163 15:49:59 -328.869618 16.1949 BFGS: 164 15:50:00 -330.160949 16.7671 BFGS: 165 15:50:01 -331.454456 17.3352 BFGS: 166 15:50:02 -332.743659 17.8808 BFGS: 167 15:50:02 -334.035352 18.4193 BFGS: 168 15:50:04 -335.322095 18.9372 BFGS: 169 15:50:04 -336.611382 19.4438 BFGS: 170 15:50:05 -337.899107 19.9308 BFGS: 171 15:50:05 -339.188281 20.4028 BFGS: 172 15:50:06 -340.483081 20.8625 BFGS: 173 15:50:07 -341.771477 21.2982 BFGS: 174 15:50:08 -343.076263 21.7365 BFGS: 175 15:50:09 -344.373362 22.1394 BFGS: 176 15:50:10 -345.696702 22.5603 BFGS: 177 15:50:11 -347.000464 22.9225 BFGS: 178 15:50:11 -348.274133 23.3172 BFGS: 179 15:50:12 -349.500495 23.6006 BFGS: 180 15:50:12 -350.686184 23.9770 BFGS: 181 15:50:13 -351.830313 24.2046 BFGS: 182 15:50:14 -352.935853 24.5187 BFGS: 183 15:50:14 -354.002254 24.7316 BFGS: 184 15:50:15 -355.033685 24.9808 BFGS: 185 15:50:16 -356.029229 25.1715 BFGS: 186 15:50:16 -356.992618 25.3746 BFGS: 187 15:50:18 -357.924359 25.5421 BFGS: 188 15:50:19 -358.827502 25.7078 BFGS: 189 15:50:20 -359.703024 25.8516 BFGS: 190 15:50:21 -360.554003 25.9911 BFGS: 191 15:50:22 -361.380788 26.1152 BFGS: 192 15:50:22 -362.185857 26.2373 BFGS: 193 15:50:23 -362.971736 26.3467 BFGS: 194 15:50:24 -363.741254 26.4577 BFGS: 195 15:50:25 -364.495088 26.5571 BFGS: 196 15:50:26 -365.236801 26.6630 BFGS: 197 15:50:27 -365.967727 26.7576 BFGS: 198 15:50:28 -366.690455 26.8639 BFGS: 199 15:50:29 -367.406667 26.9563 BFGS: 200 15:50:29 -368.121002 27.0704 BFGS: 201 15:50:29 -368.831813 27.1655 BFGS: 202 15:50:29 -369.542066 27.2704 BFGS: 203 15:50:30 -370.252001 27.3751 BFGS: 204 15:50:31 -370.962849 27.4876 BFGS: 205 15:50:32 -371.675736 27.6009 BFGS: 206 15:50:34 -372.391636 27.7167 BFGS: 207 15:50:35 -373.112167 27.8397 BFGS: 208 15:50:36 -373.838553 27.9663 BFGS: 209 15:50:37 -374.573336 28.0997 BFGS: 210 15:50:38 -375.317256 28.2383 BFGS: 211 15:50:38 -376.072611 28.3801 BFGS: 212 15:50:39 -376.842396 28.5266 BFGS: 213 15:50:40 -377.628429 28.6833 BFGS: 214 15:50:40 -378.433699 28.8442 BFGS: 215 15:50:41 -379.260820 29.0166 BFGS: 216 15:50:41 -380.112809 29.1928 BFGS: 217 15:50:42 -380.993875 29.3806 BFGS: 218 15:50:43 -381.905546 29.5751 BFGS: 219 15:50:44 -382.851736 29.7752 BFGS: 220 15:50:45 -383.836258 29.9836 BFGS: 221 15:50:45 -384.863991 30.2025 BFGS: 222 15:50:46 -385.938561 30.4177 BFGS: 223 15:50:46 -387.064812 30.6418 BFGS: 224 15:50:46 -388.247488 30.8734 BFGS: 225 15:50:46 -389.491534 31.1124 BFGS: 226 15:50:47 -390.801836 31.3539 BFGS: 227 15:50:48 -392.184115 31.6016 BFGS: 228 15:50:48 -393.643790 31.8478 BFGS: 229 15:50:49 -395.189926 32.1045 BFGS: 230 15:50:49 -396.823791 32.3559 BFGS: 231 15:50:50 -398.553552 32.6114 BFGS: 232 15:50:51 -400.382017 32.8592 BFGS: 233 15:50:51 -402.316936 33.1149 BFGS: 234 15:50:52 -404.357620 33.3627 BFGS: 235 15:50:53 -406.511133 33.6189 BFGS: 236 15:50:53 -408.774123 33.8682 BFGS: 237 15:50:54 -411.148356 34.1221 BFGS: 238 15:50:55 -413.624018 34.3766 BFGS: 239 15:50:55 -416.194436 34.6329 BFGS: 240 15:50:56 -418.850870 34.8985 BFGS: 241 15:50:57 -421.578558 35.1727 BFGS: 242 15:50:57 -424.352451 35.4475 BFGS: 243 15:50:58 -427.154761 35.7281 BFGS: 244 15:50:58 -429.951450 35.9966 BFGS: 245 15:50:59 -432.725178 36.2579 BFGS: 246 15:50:59 -435.439474 36.4876 BFGS: 247 15:51:00 -438.082031 36.6862 BFGS: 248 15:51:01 -440.621008 36.8219 BFGS: 249 15:51:01 -443.075514 36.9267 BFGS: 250 15:51:02 -445.439016 36.9748 BFGS: 251 15:51:02 -447.767679 37.0382 BFGS: 252 15:51:02 -450.023267 37.0394 BFGS: 253 15:51:02 -452.377597 37.2743 BFGS: 254 15:51:02 -454.680989 37.3835 BFGS: 255 15:51:02 -456.804222 37.3094 BFGS: 256 15:51:02 -458.784686 37.0865 BFGS: 257 15:51:03 -461.054960 37.2148 BFGS: 258 15:51:03 -463.128762 37.1583 BFGS: 259 15:51:04 -465.116357 37.0281 BFGS: 260 15:51:04 -467.547995 37.3506 BFGS: 261 15:51:05 -469.820224 37.5233 BFGS: 262 15:51:05 -472.105389 37.7297 BFGS: 263 15:51:05 -474.399196 37.9651 BFGS: 264 15:51:05 -476.702183 38.2342 BFGS: 265 15:51:05 -479.016788 38.5413 BFGS: 266 15:51:05 -481.338071 38.8911 BFGS: 267 15:51:07 -483.676175 39.3009 BFGS: 268 15:51:08 -486.026358 39.7862 BFGS: 269 15:51:09 -488.391614 40.3751 BFGS: 270 15:51:09 -490.768000 41.0989 BFGS: 271 15:51:10 -493.149893 41.9863 BFGS: 272 15:51:10 -495.536313 43.0156 BFGS: 273 15:51:11 -497.903887 44.0670 BFGS: 274 15:51:12 -500.226938 45.0296 BFGS: 275 15:51:13 -502.487728 45.8224 BFGS: 276 15:51:14 -504.689629 46.4404 BFGS: 277 15:51:14 -506.828742 46.8636 BFGS: 278 15:51:15 -508.920360 47.1013 BFGS: 279 15:51:16 -510.962409 47.1478 BFGS: 280 15:51:16 -512.971134 47.0169 BFGS: 281 15:51:17 -514.930944 46.6887 BFGS: 282 15:51:18 -516.876054 46.1894 BFGS: 283 15:51:18 -518.773913 45.4951 BFGS: 284 15:51:19 -520.679013 44.6500 BFGS: 285 15:51:20 -522.521249 43.6098 BFGS: 286 15:51:20 -524.417118 42.4433 BFGS: 287 15:51:21 -526.202892 41.1090 BFGS: 288 15:51:21 -528.124901 39.6669 BFGS: 289 15:51:22 -529.861952 38.1378 BFGS: 290 15:51:23 -531.800159 36.4848 BFGS: 291 15:51:24 -533.578100 34.8495 BFGS: 292 15:51:25 -535.522196 33.1243 BFGS: 293 15:51:25 -537.437301 31.4803 BFGS: 294 15:51:26 -539.485057 29.8649 BFGS: 295 15:51:26 -541.592856 28.3942 BFGS: 296 15:51:27 -543.837245 27.0508 BFGS: 297 15:51:28 -546.189002 25.8817 BFGS: 298 15:51:28 -548.658377 25.7596 BFGS: 299 15:51:28 -551.121600 26.0040 BFGS: 300 15:51:29 -553.451671 26.1009 BFGS: 301 15:51:30 -555.552146 26.0649 BFGS: 302 15:51:30 -557.491974 25.9657 BFGS: 303 15:51:31 -559.326331 25.8074 BFGS: 304 15:51:31 -561.089922 25.6064 BFGS: 305 15:51:31 -562.799919 25.3615 BFGS: 306 15:51:32 -564.479232 25.0855 BFGS: 307 15:51:33 -566.137139 24.7630 BFGS: 308 15:51:33 -567.788653 24.4076 BFGS: 309 15:51:34 -569.438891 24.0125 BFGS: 310 15:51:35 -571.096429 23.5739 BFGS: 311 15:51:37 -572.765434 23.0907 BFGS: 312 15:51:37 -574.451008 22.5546 BFGS: 313 15:51:38 -576.155323 21.9645 BFGS: 314 15:51:38 -577.878513 21.3034 BFGS: 315 15:51:39 -579.622888 20.5668 BFGS: 316 15:51:41 -581.387703 19.7398 BFGS: 317 15:51:41 -583.161589 18.8081 BFGS: 318 15:51:43 -584.956284 17.7521 BFGS: 319 15:51:44 -586.767328 16.9618 BFGS: 320 15:51:45 -588.596397 16.5165 BFGS: 321 15:51:46 -590.448176 16.0053 BFGS: 322 15:51:46 -592.296923 15.3927 BFGS: 323 15:51:47 -594.078863 14.6418 BFGS: 324 15:51:48 -595.825839 13.6710 BFGS: 325 15:51:49 -597.584064 12.3927 BFGS: 326 15:51:50 -599.432043 10.6824 BFGS: 327 15:51:50 -601.262368 8.6076 BFGS: 328 15:51:51 -602.545705 7.6756 BFGS: 329 15:51:51 -603.441080 9.3348 BFGS: 330 15:51:53 -604.190463 10.7455 BFGS: 331 15:51:54 -604.649928 11.0992 BFGS: 332 15:51:54 -605.022720 10.4763 BFGS: 333 15:51:55 -605.403730 9.0831 BFGS: 334 15:51:56 -605.640144 7.7163 BFGS: 335 15:51:56 -605.781194 6.5771 BFGS: 336 15:51:57 -605.865859 6.1125 BFGS: 337 15:51:58 -605.975811 5.7559 BFGS: 338 15:51:58 -606.062673 5.5653 BFGS: 339 15:51:59 -606.162685 5.6393 BFGS: 340 15:51:59 -606.261027 6.1016 BFGS: 341 15:52:00 -606.363370 5.5338 BFGS: 342 15:52:01 -606.423751 4.2292 BFGS: 343 15:52:01 -606.447920 3.6754 BFGS: 344 15:52:02 -606.455955 3.7809 BFGS: 345 15:52:02 -606.459328 3.8302 BFGS: 346 15:52:03 -606.460237 3.8202 BFGS: 347 15:52:03 -606.461287 3.7866 BFGS: 348 15:52:04 -606.462036 3.7662 BFGS: 349 15:52:04 -606.465420 3.6999 BFGS: 350 15:52:05 -606.472589 3.6038 BFGS: 351 15:52:06 -606.492506 3.4133 BFGS: 352 15:52:06 -606.540957 3.5789 BFGS: 353 15:52:07 -606.647294 4.4953 BFGS: 354 15:52:07 -606.772937 4.8897 BFGS: 355 15:52:08 -606.917976 4.9198 BFGS: 356 15:52:09 -607.075747 4.6668 BFGS: 357 15:52:10 -607.236953 4.1741 BFGS: 358 15:52:10 -607.389877 3.4638 BFGS: 359 15:52:11 -607.520230 2.5452 BFGS: 360 15:52:11 -607.611364 1.4096 BFGS: 361 15:52:12 -607.643602 0.1951 BFGS: 362 15:52:13 -607.644017 0.0590 BFGS: 363 15:52:13 -607.644101 0.0143 BFGS: 364 15:52:14 -607.644110 0.0045 BFGS: 365 15:52:15 -607.644111 0.0017 BFGS: 366 15:52:15 -607.644111 0.0003 BFGS: 367 15:52:16 -607.644111 0.0000 BFGS: 368 15:52:16 -607.644111 0.0000 BFGS: 369 15:52:16 -607.644111 0.0000 BFGS: 370 15:52:17 -607.644111 0.0000 BFGS: 371 15:52:17 -607.644111 0.0000 BFGS: 372 15:52:18 -607.644111 0.0000 BFGS: 373 15:52:18 -607.644111 0.0000 Minimization converged after 373 steps. Maximum force component: 2.541677399336929e-09 eV/Angstrom Maximum stress component: 1.008836840291757e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.00340822e-50 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.00340822e-50 5.00000000e-01] [1.11732128e-50 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.11732128e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 4.76046329e-12 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [1.24213606e-32 1.00000000e+00 7.50000000e-01] [5.00000000e-01 4.76054199e-12 7.50000000e-01] [2.50000000e-01 3.79701219e-34 6.16914939e-01] [7.50000000e-01 0.00000000e+00 8.83085061e-01] [7.50000000e-01 0.00000000e+00 3.83085061e-01] [2.50000000e-01 0.00000000e+00 1.16914939e-01] [2.50000000e-01 7.38607592e-01 8.57752365e-01] [2.50000000e-01 2.61392408e-01 8.57752365e-01] [7.50000000e-01 7.38607592e-01 6.42247635e-01] [7.50000000e-01 2.61392408e-01 6.42247635e-01] [7.50000000e-01 2.61392408e-01 1.42247635e-01] [7.50000000e-01 7.38607592e-01 1.42247635e-01] [2.50000000e-01 2.61392408e-01 3.57752365e-01] [2.50000000e-01 7.38607592e-01 3.57752365e-01]] cellpar = Cell([[4.425418888442421, -3.9597494012843317e-35, 0.0], [-1.2819331945756416e-35, 4.52826665569972, 0.0], [0.0, 0.0, 5.000412994201897]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.19538154e-45 -2.54167740e-09 0.00000000e+00] [-7.19538154e-45 2.54167740e-09 0.00000000e+00] [ 4.18924794e-29 2.54167740e-09 1.97231516e-29] [ 7.19538154e-45 -2.54167740e-09 7.88926064e-30] [ 8.72759988e-30 -7.80922874e-65 -2.19912225e-09] [ 0.00000000e+00 0.00000000e+00 2.19912225e-09] [ 0.00000000e+00 0.00000000e+00 2.19912225e-09] [-4.01469594e-29 3.59224522e-64 -2.19912225e-09] [-1.94700356e-10 -2.32632477e-09 1.27430935e-09] [ 1.94700356e-10 2.32632477e-09 1.27430935e-09] [ 1.94700356e-10 -2.32632477e-09 -1.27430935e-09] [-1.94700356e-10 2.32632477e-09 -1.27430935e-09] [ 1.94700356e-10 2.32632477e-09 -1.27430935e-09] [-1.94700356e-10 -2.32632477e-09 -1.27430935e-09] [-1.94700356e-10 2.32632477e-09 1.27430935e-09] [ 1.94700356e-10 -2.32632477e-09 1.27430935e-09]] stress = [1.00883684e-10 2.39507634e-11 1.30486758e-11 0.00000000e+00 0.00000000e+00 7.87306888e-32] energy per atom = -25.31850460639768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_54_abcd_f, while relaxed is A2B_oP12_51_abce_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.