element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_116_eij_j Parameter names: ['a', 'c/a', 'x1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6077', '1.2285213', '0.32350573', '0.61245358', '0.30928485', '0.33451123', '0.92969747', '0.53893147', '0.23999312', '0.90370434'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.32350573 0.32350573 0.25 ] [0. 0.5 0.61245358] [0.30928485 0.33451123 0.92969747] [0.53893147 0.23999312 0.90370434]] spacegroup = 116 cell = [[6.6077, 0, 0], [0, 6.6077, 0], [0, 0, 8.1177]] ========================================= Step Time Energy fmax BFGS: 0 15:44:06 -126.507843 20.1308 BFGS: 1 15:44:06 -141.609774 19.5688 BFGS: 2 15:44:07 -151.847699 15.9483 BFGS: 3 15:44:07 -158.612845 15.2492 BFGS: 4 15:44:08 -165.893407 10.5535 BFGS: 5 15:44:08 -171.843560 9.6599 BFGS: 6 15:44:09 -175.683283 6.4389 BFGS: 7 15:44:09 -179.180342 5.4594 BFGS: 8 15:44:10 -181.752754 5.0111 BFGS: 9 15:44:10 -183.985882 4.8364 BFGS: 10 15:44:11 -186.064579 5.3990 BFGS: 11 15:44:11 -188.057951 5.8535 BFGS: 12 15:44:12 -189.987971 6.3033 BFGS: 13 15:44:13 -191.862936 6.8222 BFGS: 14 15:44:13 -193.679040 7.2999 BFGS: 15 15:44:14 -195.380421 7.7305 BFGS: 16 15:44:14 -196.945350 8.1293 BFGS: 17 15:44:15 -198.419438 8.4929 BFGS: 18 15:44:15 -199.844146 8.8330 BFGS: 19 15:44:16 -201.251311 9.1545 BFGS: 20 15:44:16 -202.660574 9.4702 BFGS: 21 15:44:17 -204.081268 9.7668 BFGS: 22 15:44:17 -205.496567 10.0398 BFGS: 23 15:44:18 -206.912989 10.2751 BFGS: 24 15:44:19 -208.361956 10.4746 BFGS: 25 15:44:19 -209.823153 11.9180 BFGS: 26 15:44:20 -211.191184 13.6669 BFGS: 27 15:44:21 -212.579182 15.2143 BFGS: 28 15:44:21 -214.151428 16.5760 BFGS: 29 15:44:22 -216.098846 18.0738 BFGS: 30 15:44:23 -218.288756 19.6427 BFGS: 31 15:44:23 -220.932026 21.2226 BFGS: 32 15:44:24 -224.233291 22.8934 BFGS: 33 15:44:24 -228.440916 24.5975 BFGS: 34 15:44:25 -233.549687 26.2924 BFGS: 35 15:44:26 -238.741193 27.8090 BFGS: 36 15:44:26 -240.936269 28.5736 BFGS: 37 15:44:27 -243.569410 29.5528 BFGS: 38 15:44:27 -246.583254 30.3730 BFGS: 39 15:44:28 -250.373288 31.0355 BFGS: 40 15:44:29 -254.661506 31.4725 BFGS: 41 15:44:30 -258.223011 30.9999 BFGS: 42 15:44:30 -261.105144 29.8127 BFGS: 43 15:44:32 -263.778273 28.5443 BFGS: 44 15:44:33 -266.443299 27.1982 BFGS: 45 15:44:33 -268.987320 25.8795 BFGS: 46 15:44:34 -271.089732 24.6860 BFGS: 47 15:44:35 -272.974659 23.7370 BFGS: 48 15:44:36 -274.779410 22.8979 BFGS: 49 15:44:36 -276.568826 22.0704 BFGS: 50 15:44:37 -278.360303 21.2167 BFGS: 51 15:44:37 -280.175371 20.3142 BFGS: 52 15:44:39 -282.016993 19.3503 BFGS: 53 15:44:39 -283.882555 18.3241 BFGS: 54 15:44:40 -285.771433 17.2174 BFGS: 55 15:44:40 -287.678512 17.3704 BFGS: 56 15:44:40 -289.601889 17.7403 BFGS: 57 15:44:41 -291.532350 18.1132 BFGS: 58 15:44:41 -293.450705 18.4512 BFGS: 59 15:44:42 -295.338012 18.6964 BFGS: 60 15:44:42 -297.161750 18.8078 BFGS: 61 15:44:44 -298.891638 18.7587 BFGS: 62 15:44:45 -300.502382 18.5632 BFGS: 63 15:44:45 -301.979320 18.2575 BFGS: 64 15:44:46 -303.323901 17.8824 BFGS: 65 15:44:47 -304.542981 17.4765 BFGS: 66 15:44:47 -305.653317 17.0743 BFGS: 67 15:44:48 -306.672344 16.6984 BFGS: 68 15:44:48 -307.618320 16.3577 BFGS: 69 15:44:48 -308.502323 16.0763 BFGS: 70 15:44:49 -309.344057 15.8287 BFGS: 71 15:44:49 -310.151809 15.6156 BFGS: 72 15:44:50 -310.931362 15.4362 BFGS: 73 15:44:51 -311.689686 15.2807 BFGS: 74 15:44:51 -312.432340 15.1486 BFGS: 75 15:44:52 -313.162159 15.0417 BFGS: 76 15:44:52 -313.887717 14.9430 BFGS: 77 15:44:52 -314.608467 14.8547 BFGS: 78 15:44:53 -315.326351 14.7749 BFGS: 79 15:44:53 -316.043557 14.7004 BFGS: 80 15:44:53 -316.760915 14.6278 BFGS: 81 15:44:53 -317.481689 14.5747 BFGS: 82 15:44:54 -318.215885 14.5183 BFGS: 83 15:44:55 -318.941494 14.5036 BFGS: 84 15:44:55 -319.667739 14.5228 BFGS: 85 15:44:55 -320.411624 14.5813 BFGS: 86 15:44:55 -321.181554 14.7210 BFGS: 87 15:44:55 -322.032351 15.0247 BFGS: 88 15:44:55 -323.055175 14.2031 BFGS: 89 15:44:56 -324.022737 13.6858 BFGS: 90 15:44:56 -324.965076 13.2621 BFGS: 91 15:44:56 -325.930262 12.7934 BFGS: 92 15:44:56 -327.000936 13.1087 BFGS: 93 15:44:56 -328.339745 13.8898 BFGS: 94 15:44:57 -329.181699 13.9840 BFGS: 95 15:44:57 -330.013473 14.0328 BFGS: 96 15:44:57 -330.838063 14.0352 BFGS: 97 15:44:57 -331.694423 14.0644 BFGS: 98 15:44:58 -332.529928 14.0247 BFGS: 99 15:44:59 -333.403913 14.0278 BFGS: 100 15:44:59 -334.269736 13.9865 BFGS: 101 15:44:59 -335.150030 13.9388 BFGS: 102 15:45:00 -336.030332 13.8600 BFGS: 103 15:45:00 -336.905443 13.7416 BFGS: 104 15:45:00 -337.790164 13.6160 BFGS: 105 15:45:00 -338.688974 13.4870 BFGS: 106 15:45:00 -339.578607 13.3087 BFGS: 107 15:45:00 -340.489787 13.1512 BFGS: 108 15:45:01 -341.373080 12.8932 BFGS: 109 15:45:01 -342.307968 12.7407 BFGS: 110 15:45:02 -343.191770 12.4154 BFGS: 111 15:45:02 -344.128816 12.2118 BFGS: 112 15:45:03 -345.028263 12.0041 BFGS: 113 15:45:03 -345.958635 12.1298 BFGS: 114 15:45:04 -346.875665 12.3212 BFGS: 115 15:45:04 -347.809494 12.4750 BFGS: 116 15:45:05 -348.737214 12.6696 BFGS: 117 15:45:05 -349.680938 12.8370 BFGS: 118 15:45:05 -350.616867 13.0441 BFGS: 119 15:45:06 -351.571622 13.2089 BFGS: 120 15:45:06 -352.514130 13.4287 BFGS: 121 15:45:07 -353.483493 13.5884 BFGS: 122 15:45:07 -354.434673 13.8225 BFGS: 123 15:45:08 -355.418780 13.9658 BFGS: 124 15:45:08 -356.380304 14.2004 BFGS: 125 15:45:09 -357.368813 14.3582 BFGS: 126 15:45:09 -358.348731 14.5669 BFGS: 127 15:45:10 -359.351513 14.7116 BFGS: 128 15:45:10 -360.345428 14.9017 BFGS: 129 15:45:11 -361.363680 15.0219 BFGS: 130 15:45:12 -362.372334 15.1849 BFGS: 131 15:45:12 -363.405674 15.2744 BFGS: 132 15:45:13 -364.433829 15.3821 BFGS: 133 15:45:13 -365.486167 15.4167 BFGS: 134 15:45:14 -366.537146 15.4584 BFGS: 135 15:45:15 -367.615910 15.3981 BFGS: 136 15:45:15 -368.691618 15.3357 BFGS: 137 15:45:16 -369.803061 15.1317 BFGS: 138 15:45:17 -370.911827 14.9070 BFGS: 139 15:45:17 -372.072046 14.4346 BFGS: 140 15:45:18 -373.215890 13.9335 BFGS: 141 15:45:18 -374.445858 13.3062 BFGS: 142 15:45:19 -375.622773 14.0252 BFGS: 143 15:45:19 -376.945916 14.6619 BFGS: 144 15:45:20 -378.055923 15.4498 BFGS: 145 15:45:21 -379.239514 15.8560 BFGS: 146 15:45:22 -380.245202 16.7111 BFGS: 147 15:45:22 -381.301665 17.4301 BFGS: 148 15:45:22 -382.342659 18.2516 BFGS: 149 15:45:23 -383.389026 19.0739 BFGS: 150 15:45:24 -384.433871 19.9215 BFGS: 151 15:45:25 -385.461502 20.8030 BFGS: 152 15:45:25 -386.466820 21.7320 BFGS: 153 15:45:26 -387.420692 22.7421 BFGS: 154 15:45:26 -388.320389 23.8221 BFGS: 155 15:45:27 -389.145986 24.9961 BFGS: 156 15:45:28 -389.925514 26.2044 BFGS: 157 15:45:28 -390.665739 27.4242 BFGS: 158 15:45:29 -391.446560 28.5284 BFGS: 159 15:45:30 -392.237517 29.5209 BFGS: 160 15:45:31 -393.075738 30.4478 BFGS: 161 15:45:31 -393.970920 31.0173 BFGS: 162 15:45:32 -394.831938 31.8060 BFGS: 163 15:45:33 -395.846999 31.8983 BFGS: 164 15:45:33 -396.740530 32.4924 BFGS: 165 15:45:34 -397.785079 32.4650 BFGS: 166 15:45:35 -398.772022 32.6857 BFGS: 167 15:45:36 -399.837453 32.6414 BFGS: 168 15:45:36 -400.911250 32.6184 BFGS: 169 15:45:37 -402.029277 32.4888 BFGS: 170 15:45:38 -403.168409 32.3369 BFGS: 171 15:45:39 -404.345178 32.1162 BFGS: 172 15:45:39 -405.548046 31.8651 BFGS: 173 15:45:39 -406.782236 31.5666 BFGS: 174 15:45:39 -408.051582 31.2152 BFGS: 175 15:45:39 -409.354978 30.8127 BFGS: 176 15:45:40 -410.689915 30.3617 BFGS: 177 15:45:41 -412.059042 29.8516 BFGS: 178 15:45:41 -413.462144 29.2798 BFGS: 179 15:45:42 -414.901391 28.6374 BFGS: 180 15:45:42 -416.380219 27.9108 BFGS: 181 15:45:43 -417.897158 27.0939 BFGS: 182 15:45:44 -419.447997 26.1837 BFGS: 183 15:45:45 -421.033028 25.1707 BFGS: 184 15:45:46 -422.651450 24.0357 BFGS: 185 15:45:46 -424.299708 22.7610 BFGS: 186 15:45:47 -425.961581 21.3641 BFGS: 187 15:45:47 -427.515623 19.9288 BFGS: 188 15:45:48 -428.958158 18.4884 BFGS: 189 15:45:49 -430.290957 17.0373 BFGS: 190 15:45:49 -431.529656 15.5899 BFGS: 191 15:45:50 -432.680269 14.1581 BFGS: 192 15:45:50 -433.747133 13.3011 BFGS: 193 15:45:51 -434.732884 13.6960 BFGS: 194 15:45:52 -435.643850 14.1156 BFGS: 195 15:45:53 -436.486482 14.5566 BFGS: 196 15:45:54 -437.262417 14.9951 BFGS: 197 15:45:54 -437.979510 15.4391 BFGS: 198 15:45:55 -438.639613 15.8568 BFGS: 199 15:45:55 -439.248979 16.2518 BFGS: 200 15:45:56 -439.812132 16.6117 BFGS: 201 15:45:57 -440.332081 16.9128 BFGS: 202 15:45:58 -440.814481 17.1548 BFGS: 203 15:45:59 -441.262753 17.3134 BFGS: 204 15:45:59 -441.681913 17.3746 BFGS: 205 15:46:00 -442.077505 17.3066 BFGS: 206 15:46:00 -442.460789 17.0511 BFGS: 207 15:46:02 -442.863338 16.4592 BFGS: 208 15:46:02 -443.208182 15.7715 BFGS: 209 15:46:03 -443.766577 14.6733 BFGS: 210 15:46:03 -444.282878 13.8233 BFGS: 211 15:46:04 -444.708199 13.3123 BFGS: 212 15:46:04 -445.102096 12.8742 BFGS: 213 15:46:04 -445.470445 12.4522 BFGS: 214 15:46:05 -445.815861 12.0284 BFGS: 215 15:46:05 -446.143572 11.5693 BFGS: 216 15:46:06 -446.457916 11.0823 BFGS: 217 15:46:07 -446.760410 10.5845 BFGS: 218 15:46:08 -447.055584 10.0746 BFGS: 219 15:46:08 -447.345836 9.5732 BFGS: 220 15:46:09 -447.629955 9.1027 BFGS: 221 15:46:10 -447.910824 8.6721 BFGS: 222 15:46:10 -448.188751 8.3041 BFGS: 223 15:46:11 -448.461948 8.0315 BFGS: 224 15:46:12 -448.734971 8.2611 BFGS: 225 15:46:12 -449.009372 8.5059 BFGS: 226 15:46:13 -449.290338 8.7412 BFGS: 227 15:46:14 -449.587760 8.9562 BFGS: 228 15:46:14 -449.912462 9.1344 BFGS: 229 15:46:15 -450.285413 9.2605 BFGS: 230 15:46:16 -450.736286 9.3146 BFGS: 231 15:46:17 -451.314305 9.3044 BFGS: 232 15:46:17 -452.114121 9.2136 BFGS: 233 15:46:18 -452.980018 9.1376 BFGS: 234 15:46:18 -453.786442 9.3905 BFGS: 235 15:46:19 -454.585855 9.7574 BFGS: 236 15:46:20 -455.396193 10.0837 BFGS: 237 15:46:20 -456.226824 10.3682 BFGS: 238 15:46:21 -457.074408 10.6176 BFGS: 239 15:46:22 -457.944965 10.8361 BFGS: 240 15:46:22 -458.826797 11.0310 BFGS: 241 15:46:23 -459.786978 11.2281 BFGS: 242 15:46:23 -460.957357 11.6319 BFGS: 243 15:46:24 -462.352789 11.8813 BFGS: 244 15:46:25 -464.050213 12.3281 BFGS: 245 15:46:25 -466.217118 12.7002 BFGS: 246 15:46:26 -468.725270 13.4761 BFGS: 247 15:46:27 -471.029772 14.6187 BFGS: 248 15:46:27 -474.105709 15.1342 BFGS: 249 15:46:28 -477.430817 15.3803 BFGS: 250 15:46:29 -480.898443 15.0805 BFGS: 251 15:46:29 -484.410667 14.0928 BFGS: 252 15:46:30 -487.485294 10.0532 BFGS: 253 15:46:31 -490.234105 8.9447 BFGS: 254 15:46:31 -492.827671 9.2451 BFGS: 255 15:46:32 -495.329785 9.4742 BFGS: 256 15:46:33 -497.801279 9.6716 BFGS: 257 15:46:34 -500.244304 9.8297 BFGS: 258 15:46:35 -502.675917 9.9563 BFGS: 259 15:46:35 -505.102991 10.0471 BFGS: 260 15:46:36 -507.520034 10.0918 BFGS: 261 15:46:37 -509.920462 10.0921 BFGS: 262 15:46:37 -512.307772 10.4787 BFGS: 263 15:46:38 -514.671973 10.8611 BFGS: 264 15:46:38 -516.995546 11.2206 BFGS: 265 15:46:38 -519.268141 11.5306 BFGS: 266 15:46:38 -521.449734 11.8003 BFGS: 267 15:46:39 -523.541465 13.0709 BFGS: 268 15:46:40 -525.455648 13.7347 BFGS: 269 15:46:41 -527.285022 15.3292 BFGS: 270 15:46:42 -528.736825 14.3190 BFGS: 271 15:46:43 -530.275439 18.7608 BFGS: 272 15:46:44 -531.216150 15.6389 BFGS: 273 15:46:45 -532.089611 17.4984 BFGS: 274 15:46:45 -532.650857 15.7178 BFGS: 275 15:46:45 -533.060336 15.2794 BFGS: 276 15:46:45 -533.383279 13.1316 BFGS: 277 15:46:46 -533.740487 11.7272 BFGS: 278 15:46:47 -534.216850 13.4491 BFGS: 279 15:46:47 -534.685355 15.5229 BFGS: 280 15:46:48 -534.985349 16.1694 BFGS: 281 15:46:49 -535.249743 16.2640 BFGS: 282 15:46:50 -535.500449 16.1105 BFGS: 283 15:46:51 -535.752809 15.8235 BFGS: 284 15:46:52 -536.005532 15.4433 BFGS: 285 15:46:52 -536.259715 14.9966 BFGS: 286 15:46:53 -536.514442 14.4969 BFGS: 287 15:46:54 -536.769570 13.9552 BFGS: 288 15:46:55 -537.024635 13.3796 BFGS: 289 15:46:56 -537.278833 12.7726 BFGS: 290 15:46:57 -537.532084 12.1398 BFGS: 291 15:46:57 -537.784381 11.4862 BFGS: 292 15:46:58 -538.034475 10.8086 BFGS: 293 15:46:58 -538.282803 10.1116 BFGS: 294 15:47:00 -538.528154 9.8824 BFGS: 295 15:47:01 -538.771006 9.8714 BFGS: 296 15:47:01 -539.010640 9.8372 BFGS: 297 15:47:02 -539.246912 9.7819 BFGS: 298 15:47:02 -539.479413 9.7028 BFGS: 299 15:47:03 -539.708193 9.6051 BFGS: 300 15:47:03 -539.932286 9.4757 BFGS: 301 15:47:04 -540.151945 9.3239 BFGS: 302 15:47:04 -540.367371 9.1480 BFGS: 303 15:47:04 -540.577590 8.9535 BFGS: 304 15:47:05 -540.783021 8.7281 BFGS: 305 15:47:06 -540.983351 8.4748 BFGS: 306 15:47:07 -541.178971 8.1919 BFGS: 307 15:47:07 -541.370247 7.8791 BFGS: 308 15:47:08 -541.557101 7.8546 BFGS: 309 15:47:09 -541.740601 7.8181 BFGS: 310 15:47:10 -541.921251 7.7564 BFGS: 311 15:47:11 -542.100286 7.6737 BFGS: 312 15:47:12 -542.279315 7.5663 BFGS: 313 15:47:13 -542.458873 8.4531 BFGS: 314 15:47:14 -542.640956 9.4917 BFGS: 315 15:47:14 -542.828262 10.5324 BFGS: 316 15:47:16 -543.022786 11.5759 BFGS: 317 15:47:17 -543.227231 12.6106 BFGS: 318 15:47:19 -543.443606 13.6354 BFGS: 319 15:47:19 -543.676925 14.6400 BFGS: 320 15:47:21 -543.929512 15.6276 BFGS: 321 15:47:22 -544.204903 16.5835 BFGS: 322 15:47:22 -544.505569 17.5090 BFGS: 323 15:47:23 -544.838448 18.3874 BFGS: 324 15:47:24 -545.205707 19.2201 BFGS: 325 15:47:24 -545.614258 19.9901 BFGS: 326 15:47:25 -546.065731 20.6869 BFGS: 327 15:47:25 -546.567388 21.2950 BFGS: 328 15:47:26 -547.124362 21.7971 BFGS: 329 15:47:27 -547.735767 22.1641 BFGS: 330 15:47:28 -548.418949 22.3486 BFGS: 331 15:47:28 -549.173971 22.3059 BFGS: 332 15:47:29 -550.009847 21.9614 BFGS: 333 15:47:29 -550.886990 21.2415 BFGS: 334 15:47:30 -551.819767 20.0294 BFGS: 335 15:47:31 -552.721075 18.3305 BFGS: 336 15:47:32 -553.762647 15.1866 BFGS: 337 15:47:33 -554.491007 12.4401 BFGS: 338 15:47:33 -554.977001 12.0953 BFGS: 339 15:47:34 -555.343828 8.1695 BFGS: 340 15:47:34 -555.508782 8.4071 BFGS: 341 15:47:35 -555.570055 8.5237 BFGS: 342 15:47:36 -555.643311 8.1908 BFGS: 343 15:47:36 -555.801286 7.3549 BFGS: 344 15:47:37 -556.075599 7.0464 BFGS: 345 15:47:38 -556.451299 7.3403 BFGS: 346 15:47:38 -556.730452 7.3157 BFGS: 347 15:47:39 -556.992528 7.0686 BFGS: 348 15:47:40 -557.248899 6.6313 BFGS: 349 15:47:41 -557.500612 6.0171 BFGS: 350 15:47:42 -557.741768 5.2154 BFGS: 351 15:47:42 -557.965942 4.1636 BFGS: 352 15:47:43 -558.154431 2.7699 BFGS: 353 15:47:44 -558.259694 1.0623 BFGS: 354 15:47:44 -558.276509 0.7484 BFGS: 355 15:47:44 -558.296319 0.4324 BFGS: 356 15:47:44 -558.298415 0.3112 BFGS: 357 15:47:45 -558.299349 0.2554 BFGS: 358 15:47:45 -558.299675 0.2825 BFGS: 359 15:47:46 -558.299897 0.2979 BFGS: 360 15:47:47 -558.299998 0.2988 BFGS: 361 15:47:48 -558.300053 0.2953 BFGS: 362 15:47:49 -558.300071 0.2927 BFGS: 363 15:47:49 -558.300099 0.2864 BFGS: 364 15:47:50 -558.300119 0.2837 BFGS: 365 15:47:51 -558.300207 0.2767 BFGS: 366 15:47:52 -558.300371 0.2723 BFGS: 367 15:47:52 -558.300791 0.2759 BFGS: 368 15:47:53 -558.301660 0.2956 BFGS: 369 15:47:54 -558.303185 0.3105 BFGS: 370 15:47:54 -558.304848 0.2478 BFGS: 371 15:47:55 -558.305711 0.1103 BFGS: 372 15:47:55 -558.305875 0.0214 BFGS: 373 15:47:55 -558.305886 0.0027 BFGS: 374 15:47:55 -558.305886 0.0009 BFGS: 375 15:47:55 -558.305886 0.0003 BFGS: 376 15:47:55 -558.305886 0.0000 BFGS: 377 15:47:56 -558.305886 0.0000 BFGS: 378 15:47:56 -558.305886 0.0000 BFGS: 379 15:47:56 -558.305886 0.0000 BFGS: 380 15:47:56 -558.305886 0.0000 BFGS: 381 15:47:56 -558.305886 0.0000 BFGS: 382 15:47:56 -558.305886 0.0000 Minimization converged after 382 steps. Maximum force component: 4.1525468592543084e-09 eV/Angstrom Maximum stress component: 1.812088632181319e-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 = [[0.38653329 0.38653329 0.25 ] [0.61346671 0.61346671 0.25 ] [0.38653329 0.61346671 0.75 ] [0.61346671 0.38653329 0.75 ] [1. 0.5 0.66288806] [0.5 1. 0.33711194] [1. 0.5 0.16288806] [0.5 1. 0.83711194] [0.17157139 0.35988193 0.80577246] [0.82842861 0.64011807 0.80577246] [0.35988193 0.82842861 0.19422754] [0.64011807 0.17157139 0.19422754] [0.17157139 0.64011807 0.30577246] [0.82842861 0.35988193 0.30577246] [0.35988193 0.17157139 0.69422754] [0.64011807 0.82842861 0.69422754] [0.29712366 0.19564157 0.03817031] [0.70287634 0.80435843 0.03817031] [0.19564157 0.70287634 0.96182969] [0.80435843 0.29712366 0.96182969] [0.29712366 0.80435843 0.53817031] [0.70287634 0.19564157 0.53817031] [0.19564157 0.29712366 0.46182969] [0.80435843 0.70287634 0.46182969]] cellpar = Cell([[3.87800698075846, 1.5714787263355065e-34, 1.1584068087927169e-34], [1.2520062418897963e-34, 3.878006980758396, -4.9311515748585475e-17], [4.591405053092826e-34, -4.274484006480568e-17, 6.710854226149722]]) forces = [[-4.15254686e-09 -4.15254686e-09 5.28024784e-26] [ 4.15254686e-09 4.15254686e-09 -5.28024784e-26] [-4.15254686e-09 4.15254686e-09 -5.28024784e-26] [ 4.15254686e-09 -4.15254686e-09 5.28024784e-26] [ 3.05920810e-30 -2.54349628e-26 3.99275790e-09] [-2.73174892e-43 2.54319036e-26 -3.99275790e-09] [ 2.73174892e-43 -2.54441404e-26 3.99275790e-09] [-3.05920810e-30 2.54319036e-26 -3.99275790e-09] [ 6.62651071e-10 1.92190371e-09 -2.97704075e-09] [-6.62651071e-10 -1.92190371e-09 -2.97704075e-09] [ 1.92190371e-09 -6.62651071e-10 2.97704075e-09] [-1.92190371e-09 6.62651071e-10 2.97704075e-09] [ 6.62651071e-10 -1.92190371e-09 -2.97704075e-09] [-6.62651071e-10 1.92190371e-09 -2.97704075e-09] [ 1.92190371e-09 6.62651071e-10 2.97704075e-09] [-1.92190371e-09 -6.62651071e-10 2.97704075e-09] [-1.59717712e-09 -1.84454610e-09 -6.67238971e-11] [ 1.59717712e-09 1.84454610e-09 -6.67238971e-11] [-1.84454610e-09 1.59717712e-09 6.67238971e-11] [ 1.84454610e-09 -1.59717712e-09 6.67238971e-11] [-1.59717712e-09 1.84454610e-09 -6.67238971e-11] [ 1.59717712e-09 -1.84454610e-09 -6.67238971e-11] [-1.84454610e-09 -1.59717712e-09 6.67238971e-11] [ 1.84454610e-09 1.59717712e-09 6.67238971e-11]] stress = [1.26945956e-10 1.26945956e-10 1.81208863e-10 2.06458324e-26 2.42495693e-31 1.96665794e-47] energy per atom = -23.262745249431983 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0