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 14:26:43 -126.507843 20.130822 BFGS: 1 14:26:43 -141.609774 19.568781 BFGS: 2 14:26:43 -151.847699 15.948265 BFGS: 3 14:26:43 -158.612845 15.249222 BFGS: 4 14:26:44 -165.893407 10.553546 BFGS: 5 14:26:44 -171.843560 9.659895 BFGS: 6 14:26:44 -175.683283 6.438898 BFGS: 7 14:26:44 -179.180342 5.459382 BFGS: 8 14:26:44 -181.752754 5.011141 BFGS: 9 14:26:44 -183.985882 4.836375 BFGS: 10 14:26:44 -186.064579 5.399001 BFGS: 11 14:26:44 -188.057951 5.853488 BFGS: 12 14:26:44 -189.987971 6.303300 BFGS: 13 14:26:44 -191.862936 6.822197 BFGS: 14 14:26:44 -193.679040 7.299886 BFGS: 15 14:26:44 -195.380421 7.730486 BFGS: 16 14:26:44 -196.945350 8.129335 BFGS: 17 14:26:44 -198.419438 8.492926 BFGS: 18 14:26:45 -199.844146 8.833026 BFGS: 19 14:26:45 -201.251311 9.154484 BFGS: 20 14:26:45 -202.660574 9.470210 BFGS: 21 14:26:45 -204.081268 9.766782 BFGS: 22 14:26:45 -205.496567 10.039843 BFGS: 23 14:26:45 -206.912989 10.275143 BFGS: 24 14:26:45 -208.361956 10.474573 BFGS: 25 14:26:45 -209.823153 11.917999 BFGS: 26 14:26:45 -211.191184 13.666852 BFGS: 27 14:26:45 -212.579182 15.214281 BFGS: 28 14:26:45 -214.151428 16.575956 BFGS: 29 14:26:45 -216.098846 18.073759 BFGS: 30 14:26:45 -218.288756 19.642690 BFGS: 31 14:26:45 -220.932026 21.222633 BFGS: 32 14:26:45 -224.233291 22.893440 BFGS: 33 14:26:46 -228.440916 24.597464 BFGS: 34 14:26:46 -233.549687 26.292359 BFGS: 35 14:26:46 -238.741193 27.809012 BFGS: 36 14:26:46 -240.936269 28.573646 BFGS: 37 14:26:46 -243.569410 29.552761 BFGS: 38 14:26:46 -246.583254 30.372964 BFGS: 39 14:26:46 -250.373288 31.035488 BFGS: 40 14:26:46 -254.661506 31.472469 BFGS: 41 14:26:46 -258.223011 30.999896 BFGS: 42 14:26:46 -261.105144 29.812660 BFGS: 43 14:26:46 -263.778273 28.544340 BFGS: 44 14:26:46 -266.443299 27.198191 BFGS: 45 14:26:46 -268.987320 25.879478 BFGS: 46 14:26:46 -271.089732 24.686017 BFGS: 47 14:26:46 -272.974659 23.736951 BFGS: 48 14:26:47 -274.779410 22.897949 BFGS: 49 14:26:47 -276.568826 22.070420 BFGS: 50 14:26:47 -278.360303 21.216670 BFGS: 51 14:26:47 -280.175371 20.314152 BFGS: 52 14:26:47 -282.016993 19.350301 BFGS: 53 14:26:47 -283.882555 18.324096 BFGS: 54 14:26:47 -285.771433 17.217408 BFGS: 55 14:26:47 -287.678512 17.370405 BFGS: 56 14:26:47 -289.601889 17.740282 BFGS: 57 14:26:47 -291.532350 18.113168 BFGS: 58 14:26:47 -293.450705 18.451227 BFGS: 59 14:26:47 -295.338012 18.696447 BFGS: 60 14:26:47 -297.161750 18.807848 BFGS: 61 14:26:47 -298.891638 18.758681 BFGS: 62 14:26:47 -300.502382 18.563229 BFGS: 63 14:26:48 -301.979320 18.257520 BFGS: 64 14:26:48 -303.323901 17.882382 BFGS: 65 14:26:48 -304.542981 17.476484 BFGS: 66 14:26:48 -305.653317 17.074266 BFGS: 67 14:26:48 -306.672344 16.698406 BFGS: 68 14:26:48 -307.618320 16.357657 BFGS: 69 14:26:48 -308.502323 16.076308 BFGS: 70 14:26:48 -309.344057 15.828746 BFGS: 71 14:26:48 -310.151809 15.615579 BFGS: 72 14:26:48 -310.931362 15.436233 BFGS: 73 14:26:48 -311.689686 15.280733 BFGS: 74 14:26:48 -312.432340 15.148574 BFGS: 75 14:26:49 -313.162159 15.041705 BFGS: 76 14:26:49 -313.887717 14.943013 BFGS: 77 14:26:49 -314.608467 14.854741 BFGS: 78 14:26:49 -315.326351 14.774922 BFGS: 79 14:26:49 -316.043557 14.700437 BFGS: 80 14:26:49 -316.760915 14.627828 BFGS: 81 14:26:49 -317.481689 14.574699 BFGS: 82 14:26:49 -318.215885 14.518307 BFGS: 83 14:26:49 -318.941494 14.503580 BFGS: 84 14:26:49 -319.667739 14.522828 BFGS: 85 14:26:49 -320.411624 14.581259 BFGS: 86 14:26:49 -321.181554 14.721005 BFGS: 87 14:26:50 -322.032351 15.024674 BFGS: 88 14:26:50 -323.055175 14.203105 BFGS: 89 14:26:50 -324.022737 13.685750 BFGS: 90 14:26:50 -324.965076 13.262120 BFGS: 91 14:26:50 -325.930262 12.793426 BFGS: 92 14:26:50 -327.000936 13.108651 BFGS: 93 14:26:50 -328.339745 13.889769 BFGS: 94 14:26:50 -329.181699 13.984010 BFGS: 95 14:26:50 -330.013473 14.032798 BFGS: 96 14:26:50 -330.838063 14.035155 BFGS: 97 14:26:50 -331.694423 14.064367 BFGS: 98 14:26:50 -332.529928 14.024664 BFGS: 99 14:26:51 -333.403913 14.027834 BFGS: 100 14:26:51 -334.269736 13.986545 BFGS: 101 14:26:51 -335.150030 13.938772 BFGS: 102 14:26:51 -336.030332 13.859966 BFGS: 103 14:26:51 -336.905443 13.741571 BFGS: 104 14:26:51 -337.790164 13.615987 BFGS: 105 14:26:51 -338.688974 13.486990 BFGS: 106 14:26:51 -339.578607 13.308666 BFGS: 107 14:26:51 -340.489787 13.151202 BFGS: 108 14:26:51 -341.373080 12.893156 BFGS: 109 14:26:52 -342.307968 12.740730 BFGS: 110 14:26:52 -343.191770 12.415397 BFGS: 111 14:26:52 -344.128816 12.211840 BFGS: 112 14:26:52 -345.028263 12.004117 BFGS: 113 14:26:52 -345.958635 12.129755 BFGS: 114 14:26:52 -346.875665 12.321222 BFGS: 115 14:26:52 -347.809494 12.474954 BFGS: 116 14:26:52 -348.737214 12.669630 BFGS: 117 14:26:52 -349.680938 12.836994 BFGS: 118 14:26:53 -350.616867 13.044115 BFGS: 119 14:26:53 -351.571622 13.208856 BFGS: 120 14:26:53 -352.514130 13.428717 BFGS: 121 14:26:53 -353.483493 13.588371 BFGS: 122 14:26:53 -354.434673 13.822518 BFGS: 123 14:26:53 -355.418780 13.965826 BFGS: 124 14:26:53 -356.380304 14.200438 BFGS: 125 14:26:54 -357.368813 14.358192 BFGS: 126 14:26:54 -358.348731 14.566891 BFGS: 127 14:26:54 -359.351513 14.711562 BFGS: 128 14:26:54 -360.345428 14.901656 BFGS: 129 14:26:54 -361.363680 15.021932 BFGS: 130 14:26:54 -362.372334 15.184850 BFGS: 131 14:26:54 -363.405674 15.274450 BFGS: 132 14:26:55 -364.433829 15.382110 BFGS: 133 14:26:55 -365.486167 15.416710 BFGS: 134 14:26:55 -366.537146 15.458417 BFGS: 135 14:26:55 -367.615910 15.398130 BFGS: 136 14:26:55 -368.691618 15.335746 BFGS: 137 14:26:55 -369.803061 15.131704 BFGS: 138 14:26:55 -370.911827 14.907048 BFGS: 139 14:26:55 -372.072046 14.434640 BFGS: 140 14:26:56 -373.215890 13.933534 BFGS: 141 14:26:56 -374.445858 13.306222 BFGS: 142 14:26:56 -375.622773 14.025215 BFGS: 143 14:26:56 -376.945916 14.661901 BFGS: 144 14:26:56 -378.055923 15.449789 BFGS: 145 14:26:56 -379.239514 15.856008 BFGS: 146 14:26:56 -380.245202 16.711135 BFGS: 147 14:26:57 -381.301665 17.430062 BFGS: 148 14:26:57 -382.342659 18.251638 BFGS: 149 14:26:57 -383.389026 19.073886 BFGS: 150 14:26:57 -384.433871 19.921451 BFGS: 151 14:26:57 -385.461502 20.803047 BFGS: 152 14:26:57 -386.466820 21.731992 BFGS: 153 14:26:57 -387.420692 22.742098 BFGS: 154 14:26:57 -388.320389 23.822125 BFGS: 155 14:26:58 -389.145986 24.996080 BFGS: 156 14:26:58 -389.925514 26.204361 BFGS: 157 14:26:58 -390.665739 27.424155 BFGS: 158 14:26:58 -391.446560 28.528369 BFGS: 159 14:26:58 -392.237517 29.520930 BFGS: 160 14:26:58 -393.075738 30.447771 BFGS: 161 14:26:58 -393.970920 31.017266 BFGS: 162 14:26:58 -394.831938 31.806009 BFGS: 163 14:26:58 -395.846999 31.898264 BFGS: 164 14:26:59 -396.740530 32.492430 BFGS: 165 14:26:59 -397.785079 32.464983 BFGS: 166 14:26:59 -398.772022 32.685696 BFGS: 167 14:26:59 -399.837453 32.641361 BFGS: 168 14:26:59 -400.911250 32.618433 BFGS: 169 14:26:59 -402.029277 32.488832 BFGS: 170 14:26:59 -403.168409 32.336882 BFGS: 171 14:26:59 -404.345178 32.116214 BFGS: 172 14:27:00 -405.548046 31.865120 BFGS: 173 14:27:00 -406.782236 31.566617 BFGS: 174 14:27:00 -408.051582 31.215219 BFGS: 175 14:27:00 -409.354978 30.812745 BFGS: 176 14:27:00 -410.689915 30.361687 BFGS: 177 14:27:00 -412.059042 29.851607 BFGS: 178 14:27:00 -413.462144 29.279832 BFGS: 179 14:27:00 -414.901391 28.637351 BFGS: 180 14:27:01 -416.380219 27.910771 BFGS: 181 14:27:01 -417.897158 27.093936 BFGS: 182 14:27:01 -419.447997 26.183732 BFGS: 183 14:27:01 -421.033028 25.170673 BFGS: 184 14:27:01 -422.651450 24.035675 BFGS: 185 14:27:01 -424.299708 22.761026 BFGS: 186 14:27:01 -425.961581 21.364114 BFGS: 187 14:27:02 -427.515623 19.928807 BFGS: 188 14:27:02 -428.958158 18.488420 BFGS: 189 14:27:02 -430.290957 17.037310 BFGS: 190 14:27:02 -431.529656 15.589855 BFGS: 191 14:27:02 -432.680269 14.158143 BFGS: 192 14:27:02 -433.747133 13.301110 BFGS: 193 14:27:03 -434.732884 13.695998 BFGS: 194 14:27:03 -435.643850 14.115615 BFGS: 195 14:27:03 -436.486482 14.556645 BFGS: 196 14:27:03 -437.262417 14.995081 BFGS: 197 14:27:03 -437.979510 15.439098 BFGS: 198 14:27:04 -438.639613 15.856819 BFGS: 199 14:27:04 -439.248979 16.251850 BFGS: 200 14:27:04 -439.812132 16.611749 BFGS: 201 14:27:04 -440.332081 16.912783 BFGS: 202 14:27:05 -440.814481 17.154837 BFGS: 203 14:27:05 -441.262753 17.313370 BFGS: 204 14:27:05 -441.681913 17.374630 BFGS: 205 14:27:05 -442.077505 17.306602 BFGS: 206 14:27:05 -442.460789 17.051082 BFGS: 207 14:27:06 -442.863338 16.459169 BFGS: 208 14:27:06 -443.208182 15.771459 BFGS: 209 14:27:06 -443.766577 14.673321 BFGS: 210 14:27:06 -444.282878 13.823332 BFGS: 211 14:27:07 -444.708199 13.312335 BFGS: 212 14:27:07 -445.102096 12.874175 BFGS: 213 14:27:07 -445.470445 12.452164 BFGS: 214 14:27:07 -445.815861 12.028389 BFGS: 215 14:27:08 -446.143572 11.569314 BFGS: 216 14:27:08 -446.457916 11.082308 BFGS: 217 14:27:08 -446.760410 10.584455 BFGS: 218 14:27:08 -447.055584 10.074586 BFGS: 219 14:27:09 -447.345836 9.573248 BFGS: 220 14:27:09 -447.629955 9.102742 BFGS: 221 14:27:09 -447.910824 8.672119 BFGS: 222 14:27:09 -448.188751 8.304092 BFGS: 223 14:27:10 -448.461948 8.031482 BFGS: 224 14:27:10 -448.734971 8.261081 BFGS: 225 14:27:10 -449.009372 8.505870 BFGS: 226 14:27:10 -449.290338 8.741223 BFGS: 227 14:27:10 -449.587760 8.956247 BFGS: 228 14:27:11 -449.912462 9.134441 BFGS: 229 14:27:11 -450.285413 9.260451 BFGS: 230 14:27:11 -450.736286 9.314590 BFGS: 231 14:27:11 -451.314305 9.304412 BFGS: 232 14:27:11 -452.114121 9.213575 BFGS: 233 14:27:11 -452.980018 9.137584 BFGS: 234 14:27:12 -453.786442 9.390534 BFGS: 235 14:27:12 -454.585855 9.757434 BFGS: 236 14:27:12 -455.396193 10.083658 BFGS: 237 14:27:12 -456.226824 10.368236 BFGS: 238 14:27:12 -457.074408 10.617641 BFGS: 239 14:27:13 -457.944965 10.836051 BFGS: 240 14:27:13 -458.826797 11.031003 BFGS: 241 14:27:13 -459.786978 11.228128 BFGS: 242 14:27:14 -460.957357 11.631852 BFGS: 243 14:27:14 -462.352789 11.881340 BFGS: 244 14:27:14 -464.050213 12.328113 BFGS: 245 14:27:14 -466.217118 12.700153 BFGS: 246 14:27:14 -468.725270 13.476088 BFGS: 247 14:27:15 -471.029772 14.618746 BFGS: 248 14:27:15 -474.105709 15.134171 BFGS: 249 14:27:15 -477.430817 15.380346 BFGS: 250 14:27:15 -480.898443 15.080478 BFGS: 251 14:27:15 -484.410667 14.092781 BFGS: 252 14:27:15 -487.485294 10.053179 BFGS: 253 14:27:16 -490.234105 8.944748 BFGS: 254 14:27:16 -492.827671 9.245143 BFGS: 255 14:27:16 -495.329785 9.474230 BFGS: 256 14:27:16 -497.801279 9.671645 BFGS: 257 14:27:16 -500.244304 9.829670 BFGS: 258 14:27:17 -502.675917 9.956267 BFGS: 259 14:27:17 -505.102991 10.047145 BFGS: 260 14:27:17 -507.520034 10.091849 BFGS: 261 14:27:17 -509.920462 10.092137 BFGS: 262 14:27:18 -512.307772 10.478699 BFGS: 263 14:27:18 -514.671973 10.861100 BFGS: 264 14:27:18 -516.995546 11.220558 BFGS: 265 14:27:19 -519.268141 11.530593 BFGS: 266 14:27:19 -521.449734 11.800271 BFGS: 267 14:27:19 -523.541465 13.070898 BFGS: 268 14:27:19 -525.455648 13.734657 BFGS: 269 14:27:20 -527.285022 15.329161 BFGS: 270 14:27:20 -528.736825 14.319027 BFGS: 271 14:27:20 -530.275439 18.760766 BFGS: 272 14:27:21 -531.216150 15.638911 BFGS: 273 14:27:21 -532.089611 17.498418 BFGS: 274 14:27:21 -532.650857 15.717770 BFGS: 275 14:27:21 -533.060336 15.279416 BFGS: 276 14:27:22 -533.383279 13.131596 BFGS: 277 14:27:22 -533.740487 11.727212 BFGS: 278 14:27:22 -534.216850 13.449081 BFGS: 279 14:27:22 -534.685355 15.522918 BFGS: 280 14:27:23 -534.985349 16.169396 BFGS: 281 14:27:23 -535.249743 16.263951 BFGS: 282 14:27:23 -535.500449 16.110514 BFGS: 283 14:27:24 -535.752809 15.823548 BFGS: 284 14:27:24 -536.005532 15.443318 BFGS: 285 14:27:24 -536.259715 14.996583 BFGS: 286 14:27:24 -536.514442 14.496854 BFGS: 287 14:27:25 -536.769570 13.955197 BFGS: 288 14:27:25 -537.024635 13.379560 BFGS: 289 14:27:25 -537.278833 12.772610 BFGS: 290 14:27:25 -537.532084 12.139759 BFGS: 291 14:27:26 -537.784381 11.486248 BFGS: 292 14:27:26 -538.034475 10.808557 BFGS: 293 14:27:26 -538.282803 10.111602 BFGS: 294 14:27:27 -538.528154 9.882407 BFGS: 295 14:27:27 -538.771006 9.871381 BFGS: 296 14:27:27 -539.010640 9.837223 BFGS: 297 14:27:27 -539.246912 9.781892 BFGS: 298 14:27:28 -539.479413 9.702784 BFGS: 299 14:27:28 -539.708193 9.605060 BFGS: 300 14:27:28 -539.932286 9.475659 BFGS: 301 14:27:29 -540.151945 9.323857 BFGS: 302 14:27:29 -540.367371 9.148008 BFGS: 303 14:27:29 -540.577590 8.953465 BFGS: 304 14:27:30 -540.783021 8.728149 BFGS: 305 14:27:30 -540.983351 8.474812 BFGS: 306 14:27:30 -541.178971 8.191851 BFGS: 307 14:27:31 -541.370247 7.879078 BFGS: 308 14:27:31 -541.557101 7.854647 BFGS: 309 14:27:31 -541.740601 7.818100 BFGS: 310 14:27:32 -541.921251 7.756435 BFGS: 311 14:27:32 -542.100286 7.673703 BFGS: 312 14:27:32 -542.279315 7.566276 BFGS: 313 14:27:32 -542.458873 8.453117 BFGS: 314 14:27:33 -542.640956 9.491742 BFGS: 315 14:27:33 -542.828262 10.532402 BFGS: 316 14:27:33 -543.022786 11.575872 BFGS: 317 14:27:34 -543.227231 12.610566 BFGS: 318 14:27:34 -543.443606 13.635441 BFGS: 319 14:27:34 -543.676925 14.640041 BFGS: 320 14:27:35 -543.929512 15.627570 BFGS: 321 14:27:35 -544.204903 16.583541 BFGS: 322 14:27:35 -544.505569 17.509025 BFGS: 323 14:27:35 -544.838448 18.387433 BFGS: 324 14:27:36 -545.205707 19.220061 BFGS: 325 14:27:36 -545.614258 19.990150 BFGS: 326 14:27:36 -546.065731 20.686924 BFGS: 327 14:27:37 -546.567388 21.295044 BFGS: 328 14:27:37 -547.124362 21.797105 BFGS: 329 14:27:37 -547.735767 22.164122 BFGS: 330 14:27:37 -548.418949 22.348577 BFGS: 331 14:27:38 -549.173971 22.305889 BFGS: 332 14:27:38 -550.009847 21.961414 BFGS: 333 14:27:39 -550.886990 21.241484 BFGS: 334 14:27:39 -551.819767 20.029372 BFGS: 335 14:27:39 -552.721075 18.330499 BFGS: 336 14:27:39 -553.762647 15.186642 BFGS: 337 14:27:39 -554.491007 12.440087 BFGS: 338 14:27:40 -554.977001 12.095298 BFGS: 339 14:27:40 -555.343828 8.169477 BFGS: 340 14:27:40 -555.508782 8.407135 BFGS: 341 14:27:40 -555.570055 8.523711 BFGS: 342 14:27:40 -555.643311 8.190812 BFGS: 343 14:27:40 -555.801286 7.354946 BFGS: 344 14:27:41 -556.075599 7.046353 BFGS: 345 14:27:41 -556.451299 7.340320 BFGS: 346 14:27:41 -556.730452 7.315711 BFGS: 347 14:27:41 -556.992528 7.068590 BFGS: 348 14:27:41 -557.248899 6.631297 BFGS: 349 14:27:41 -557.500612 6.017137 BFGS: 350 14:27:41 -557.741768 5.215409 BFGS: 351 14:27:41 -557.965942 4.163571 BFGS: 352 14:27:41 -558.154431 2.769851 BFGS: 353 14:27:41 -558.259694 1.062345 BFGS: 354 14:27:42 -558.276509 0.748423 BFGS: 355 14:27:42 -558.296319 0.432352 BFGS: 356 14:27:42 -558.298415 0.311223 BFGS: 357 14:27:42 -558.299349 0.255364 BFGS: 358 14:27:42 -558.299675 0.282550 BFGS: 359 14:27:42 -558.299897 0.297909 BFGS: 360 14:27:42 -558.299998 0.298821 BFGS: 361 14:27:42 -558.300053 0.295337 BFGS: 362 14:27:42 -558.300071 0.292697 BFGS: 363 14:27:42 -558.300099 0.286435 BFGS: 364 14:27:42 -558.300119 0.283709 BFGS: 365 14:27:42 -558.300207 0.276697 BFGS: 366 14:27:42 -558.300371 0.272349 BFGS: 367 14:27:42 -558.300791 0.275867 BFGS: 368 14:27:42 -558.301660 0.295628 BFGS: 369 14:27:42 -558.303185 0.310458 BFGS: 370 14:27:42 -558.304848 0.247814 BFGS: 371 14:27:42 -558.305711 0.110257 BFGS: 372 14:27:43 -558.305875 0.021424 BFGS: 373 14:27:43 -558.305886 0.002658 BFGS: 374 14:27:43 -558.305886 0.000894 BFGS: 375 14:27:43 -558.305886 0.000258 BFGS: 376 14:27:43 -558.305886 0.000029 BFGS: 377 14:27:43 -558.305886 0.000003 BFGS: 378 14:27:43 -558.305886 0.000000 BFGS: 379 14:27:43 -558.305886 0.000000 BFGS: 380 14:27:43 -558.305886 0.000000 BFGS: 381 14:27:43 -558.305886 0.000000 BFGS: 382 14:27:43 -558.305886 0.000000 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