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 17:17:48 -126.507843 20.130822 BFGS: 1 17:17:48 -141.609774 19.568781 BFGS: 2 17:17:48 -151.847699 15.948265 BFGS: 3 17:17:48 -158.612845 15.249222 BFGS: 4 17:17:48 -165.893407 10.553546 BFGS: 5 17:17:48 -171.843560 9.659895 BFGS: 6 17:17:48 -175.683283 6.438898 BFGS: 7 17:17:49 -179.180342 5.459382 BFGS: 8 17:17:49 -181.752754 5.011141 BFGS: 9 17:17:49 -183.985882 4.836375 BFGS: 10 17:17:49 -186.064579 5.399001 BFGS: 11 17:17:49 -188.057951 5.853488 BFGS: 12 17:17:49 -189.987971 6.303300 BFGS: 13 17:17:49 -191.862936 6.822197 BFGS: 14 17:17:49 -193.679040 7.299886 BFGS: 15 17:17:49 -195.380421 7.730486 BFGS: 16 17:17:49 -196.945350 8.129335 BFGS: 17 17:17:49 -198.419438 8.492926 BFGS: 18 17:17:49 -199.844146 8.833026 BFGS: 19 17:17:49 -201.251311 9.154484 BFGS: 20 17:17:50 -202.660574 9.470210 BFGS: 21 17:17:50 -204.081268 9.766782 BFGS: 22 17:17:50 -205.496567 10.039843 BFGS: 23 17:17:50 -206.912989 10.275143 BFGS: 24 17:17:50 -208.361956 10.474573 BFGS: 25 17:17:50 -209.823153 11.917999 BFGS: 26 17:17:50 -211.191184 13.666852 BFGS: 27 17:17:51 -212.579182 15.214281 BFGS: 28 17:17:52 -214.151428 16.575956 BFGS: 29 17:17:52 -216.098846 18.073759 BFGS: 30 17:17:53 -218.288756 19.642690 BFGS: 31 17:17:53 -220.932026 21.222633 BFGS: 32 17:17:54 -224.233291 22.893440 BFGS: 33 17:17:54 -228.440916 24.597464 BFGS: 34 17:17:55 -233.549687 26.292359 BFGS: 35 17:17:55 -238.741193 27.809012 BFGS: 36 17:17:56 -240.936269 28.573646 BFGS: 37 17:17:57 -243.569410 29.552761 BFGS: 38 17:17:58 -246.583254 30.372964 BFGS: 39 17:17:58 -250.373288 31.035488 BFGS: 40 17:17:59 -254.661506 31.472469 BFGS: 41 17:17:59 -258.223011 30.999896 BFGS: 42 17:17:59 -261.105144 29.812660 BFGS: 43 17:18:00 -263.778273 28.544340 BFGS: 44 17:18:00 -266.443299 27.198191 BFGS: 45 17:18:00 -268.987320 25.879478 BFGS: 46 17:18:00 -271.089732 24.686017 BFGS: 47 17:18:00 -272.974659 23.736951 BFGS: 48 17:18:00 -274.779410 22.897949 BFGS: 49 17:18:00 -276.568826 22.070420 BFGS: 50 17:18:00 -278.360303 21.216670 BFGS: 51 17:18:00 -280.175371 20.314152 BFGS: 52 17:18:01 -282.016993 19.350301 BFGS: 53 17:18:02 -283.882555 18.324096 BFGS: 54 17:18:03 -285.771433 17.217408 BFGS: 55 17:18:04 -287.678512 17.370405 BFGS: 56 17:18:04 -289.601889 17.740282 BFGS: 57 17:18:04 -291.532350 18.113169 BFGS: 58 17:18:04 -293.450705 18.451227 BFGS: 59 17:18:04 -295.338012 18.696447 BFGS: 60 17:18:05 -297.161750 18.807848 BFGS: 61 17:18:06 -298.891638 18.758681 BFGS: 62 17:18:06 -300.502382 18.563229 BFGS: 63 17:18:07 -301.979320 18.257520 BFGS: 64 17:18:07 -303.323901 17.882382 BFGS: 65 17:18:07 -304.542981 17.476484 BFGS: 66 17:18:07 -305.653317 17.074266 BFGS: 67 17:18:08 -306.672343 16.698407 BFGS: 68 17:18:08 -307.618320 16.357658 BFGS: 69 17:18:08 -308.502323 16.076308 BFGS: 70 17:18:08 -309.344057 15.828746 BFGS: 71 17:18:08 -310.151809 15.615580 BFGS: 72 17:18:08 -310.931362 15.436233 BFGS: 73 17:18:08 -311.689686 15.280733 BFGS: 74 17:18:08 -312.432340 15.148574 BFGS: 75 17:18:08 -313.162159 15.041705 BFGS: 76 17:18:08 -313.887717 14.943013 BFGS: 77 17:18:08 -314.608467 14.854741 BFGS: 78 17:18:08 -315.326351 14.774922 BFGS: 79 17:18:09 -316.043557 14.700437 BFGS: 80 17:18:09 -316.760915 14.627828 BFGS: 81 17:18:09 -317.481689 14.574699 BFGS: 82 17:18:09 -318.215885 14.518307 BFGS: 83 17:18:09 -318.941494 14.503580 BFGS: 84 17:18:09 -319.667739 14.522828 BFGS: 85 17:18:09 -320.411624 14.581259 BFGS: 86 17:18:09 -321.181554 14.721005 BFGS: 87 17:18:09 -322.032351 15.024673 BFGS: 88 17:18:09 -323.055175 14.203104 BFGS: 89 17:18:09 -324.022738 13.685749 BFGS: 90 17:18:10 -324.965077 13.262118 BFGS: 91 17:18:10 -325.930263 12.793424 BFGS: 92 17:18:10 -327.000937 13.108653 BFGS: 93 17:18:10 -328.339745 13.889769 BFGS: 94 17:18:10 -329.181699 13.984009 BFGS: 95 17:18:11 -330.013473 14.032797 BFGS: 96 17:18:11 -330.838063 14.035155 BFGS: 97 17:18:11 -331.694423 14.064368 BFGS: 98 17:18:12 -332.529928 14.024664 BFGS: 99 17:18:12 -333.403913 14.027834 BFGS: 100 17:18:12 -334.269737 13.986546 BFGS: 101 17:18:12 -335.150031 13.938772 BFGS: 102 17:18:12 -336.030332 13.859966 BFGS: 103 17:18:12 -336.905444 13.741571 BFGS: 104 17:18:13 -337.790164 13.615987 BFGS: 105 17:18:13 -338.688975 13.486991 BFGS: 106 17:18:13 -339.578607 13.308667 BFGS: 107 17:18:13 -340.489787 13.151203 BFGS: 108 17:18:13 -341.373080 12.893157 BFGS: 109 17:18:13 -342.307969 12.740731 BFGS: 110 17:18:13 -343.191770 12.415398 BFGS: 111 17:18:13 -344.128817 12.211841 BFGS: 112 17:18:13 -345.028264 12.004116 BFGS: 113 17:18:13 -345.958636 12.129754 BFGS: 114 17:18:13 -346.875666 12.321221 BFGS: 115 17:18:13 -347.809495 12.474954 BFGS: 116 17:18:13 -348.737214 12.669629 BFGS: 117 17:18:14 -349.680939 12.836993 BFGS: 118 17:18:14 -350.616868 13.044114 BFGS: 119 17:18:14 -351.571623 13.208855 BFGS: 120 17:18:14 -352.514131 13.428716 BFGS: 121 17:18:14 -353.483494 13.588370 BFGS: 122 17:18:14 -354.434674 13.822517 BFGS: 123 17:18:14 -355.418781 13.965825 BFGS: 124 17:18:14 -356.380305 14.200437 BFGS: 125 17:18:14 -357.368814 14.358191 BFGS: 126 17:18:15 -358.348732 14.566890 BFGS: 127 17:18:15 -359.351514 14.711561 BFGS: 128 17:18:15 -360.345430 14.901655 BFGS: 129 17:18:15 -361.363682 15.021930 BFGS: 130 17:18:15 -362.372335 15.184849 BFGS: 131 17:18:15 -363.405675 15.274449 BFGS: 132 17:18:15 -364.433831 15.382109 BFGS: 133 17:18:15 -365.486169 15.416709 BFGS: 134 17:18:16 -366.537147 15.458415 BFGS: 135 17:18:16 -367.615911 15.398128 BFGS: 136 17:18:16 -368.691619 15.335744 BFGS: 137 17:18:16 -369.803063 15.131702 BFGS: 138 17:18:17 -370.911829 14.907045 BFGS: 139 17:18:17 -372.072048 14.434636 BFGS: 140 17:18:17 -373.215892 13.933530 BFGS: 141 17:18:17 -374.445861 13.306222 BFGS: 142 17:18:18 -375.622775 14.025215 BFGS: 143 17:18:18 -376.945918 14.661901 BFGS: 144 17:18:18 -378.055924 15.449789 BFGS: 145 17:18:18 -379.239516 15.856007 BFGS: 146 17:18:18 -380.245204 16.711134 BFGS: 147 17:18:18 -381.301667 17.430061 BFGS: 148 17:18:18 -382.342662 18.251637 BFGS: 149 17:18:18 -383.389029 19.073885 BFGS: 150 17:18:19 -384.433874 19.921451 BFGS: 151 17:18:19 -385.461505 20.803046 BFGS: 152 17:18:19 -386.466823 21.731992 BFGS: 153 17:18:19 -387.420694 22.742098 BFGS: 154 17:18:20 -388.320392 23.822125 BFGS: 155 17:18:20 -389.145988 24.996080 BFGS: 156 17:18:21 -389.925516 26.204361 BFGS: 157 17:18:22 -390.665741 27.424155 BFGS: 158 17:18:23 -391.446561 28.528369 BFGS: 159 17:18:24 -392.237518 29.520929 BFGS: 160 17:18:24 -393.075738 30.447771 BFGS: 161 17:18:25 -393.970921 31.017264 BFGS: 162 17:18:25 -394.831938 31.806007 BFGS: 163 17:18:26 -395.846999 31.898263 BFGS: 164 17:18:26 -396.740529 32.492428 BFGS: 165 17:18:27 -397.785078 32.464983 BFGS: 166 17:18:27 -398.772021 32.685696 BFGS: 167 17:18:28 -399.837451 32.641362 BFGS: 168 17:18:28 -400.911248 32.618434 BFGS: 169 17:18:29 -402.029276 32.488834 BFGS: 170 17:18:29 -403.168407 32.336885 BFGS: 171 17:18:30 -404.345176 32.116217 BFGS: 172 17:18:31 -405.548044 31.865123 BFGS: 173 17:18:32 -406.782233 31.566621 BFGS: 174 17:18:33 -408.051579 31.215222 BFGS: 175 17:18:34 -409.354975 30.812749 BFGS: 176 17:18:35 -410.689912 30.361691 BFGS: 177 17:18:36 -412.059039 29.851611 BFGS: 178 17:18:37 -413.462141 29.279836 BFGS: 179 17:18:38 -414.901388 28.637354 BFGS: 180 17:18:39 -416.380216 27.910773 BFGS: 181 17:18:40 -417.897155 27.093938 BFGS: 182 17:18:41 -419.447994 26.183734 BFGS: 183 17:18:43 -421.033026 25.170674 BFGS: 184 17:18:43 -422.651447 24.035675 BFGS: 185 17:18:45 -424.299705 22.761026 BFGS: 186 17:18:46 -425.961579 21.364114 BFGS: 187 17:18:47 -427.515620 19.928806 BFGS: 188 17:18:48 -428.958155 18.488419 BFGS: 189 17:18:49 -430.290953 17.037310 BFGS: 190 17:18:50 -431.529652 15.589854 BFGS: 191 17:18:50 -432.680265 14.158143 BFGS: 192 17:18:51 -433.747129 13.301112 BFGS: 193 17:18:52 -434.732880 13.696001 BFGS: 194 17:18:52 -435.643846 14.115618 BFGS: 195 17:18:53 -436.486479 14.556648 BFGS: 196 17:18:54 -437.262414 14.995084 BFGS: 197 17:18:54 -437.979507 15.439101 BFGS: 198 17:18:55 -438.639610 15.856822 BFGS: 199 17:18:56 -439.248976 16.251852 BFGS: 200 17:18:57 -439.812130 16.611752 BFGS: 201 17:18:57 -440.332079 16.912786 BFGS: 202 17:18:58 -440.814479 17.154840 BFGS: 203 17:18:59 -441.262751 17.313373 BFGS: 204 17:19:00 -441.681911 17.374634 BFGS: 205 17:19:00 -442.077503 17.306606 BFGS: 206 17:19:01 -442.460787 17.051087 BFGS: 207 17:19:01 -442.863335 16.459177 BFGS: 208 17:19:02 -443.208179 15.771466 BFGS: 209 17:19:03 -443.766573 14.673332 BFGS: 210 17:19:03 -444.282874 13.823340 BFGS: 211 17:19:04 -444.708196 13.312342 BFGS: 212 17:19:05 -445.102093 12.874182 BFGS: 213 17:19:05 -445.470442 12.452172 BFGS: 214 17:19:06 -445.815858 12.028397 BFGS: 215 17:19:07 -446.143570 11.569323 BFGS: 216 17:19:07 -446.457913 11.082316 BFGS: 217 17:19:08 -446.760407 10.584464 BFGS: 218 17:19:09 -447.055582 10.074595 BFGS: 219 17:19:09 -447.345834 9.573257 BFGS: 220 17:19:10 -447.629953 9.102750 BFGS: 221 17:19:11 -447.910822 8.672126 BFGS: 222 17:19:12 -448.188749 8.304098 BFGS: 223 17:19:12 -448.461946 8.031470 BFGS: 224 17:19:13 -448.734970 8.261068 BFGS: 225 17:19:14 -449.009371 8.505857 BFGS: 226 17:19:14 -449.290336 8.741211 BFGS: 227 17:19:15 -449.587758 8.956236 BFGS: 228 17:19:16 -449.912459 9.134431 BFGS: 229 17:19:17 -450.285409 9.260443 BFGS: 230 17:19:17 -450.736281 9.314584 BFGS: 231 17:19:18 -451.314296 9.304409 BFGS: 232 17:19:19 -452.114105 9.213575 BFGS: 233 17:19:19 -452.980006 9.137583 BFGS: 234 17:19:20 -453.786431 9.390525 BFGS: 235 17:19:21 -454.585845 9.757427 BFGS: 236 17:19:21 -455.396185 10.083652 BFGS: 237 17:19:22 -456.226818 10.368232 BFGS: 238 17:19:23 -457.074403 10.617638 BFGS: 239 17:19:24 -457.944962 10.836049 BFGS: 240 17:19:24 -458.826796 11.031002 BFGS: 241 17:19:25 -459.786986 11.228132 BFGS: 242 17:19:26 -460.957392 11.631833 BFGS: 243 17:19:26 -462.352869 11.881231 BFGS: 244 17:19:27 -464.050393 12.328154 BFGS: 245 17:19:28 -466.217936 12.698994 BFGS: 246 17:19:29 -468.731745 13.478356 BFGS: 247 17:19:29 -471.074989 14.569451 BFGS: 248 17:19:30 -474.150452 15.075885 BFGS: 249 17:19:31 -477.466169 15.317317 BFGS: 250 17:19:31 -480.928103 15.004008 BFGS: 251 17:19:32 -484.438408 14.003980 BFGS: 252 17:19:33 -487.538939 10.079735 BFGS: 253 17:19:33 -490.308089 8.942852 BFGS: 254 17:19:34 -492.940080 9.246807 BFGS: 255 17:19:34 -495.482850 9.480585 BFGS: 256 17:19:35 -497.992399 9.681542 BFGS: 257 17:19:35 -500.469662 9.842484 BFGS: 258 17:19:36 -502.931137 9.970961 BFGS: 259 17:19:37 -505.383733 10.062837 BFGS: 260 17:19:37 -507.821632 10.107274 BFGS: 261 17:19:38 -510.238675 10.112631 BFGS: 262 17:19:38 -512.637800 10.492981 BFGS: 263 17:19:39 -515.010292 10.862843 BFGS: 264 17:19:40 -517.335694 11.208927 BFGS: 265 17:19:40 -519.601815 11.503071 BFGS: 266 17:19:41 -521.774080 11.813087 BFGS: 267 17:19:42 -523.842779 13.077427 BFGS: 268 17:19:42 -525.736414 13.782260 BFGS: 269 17:19:43 -527.520381 15.260985 BFGS: 270 17:19:44 -528.947902 14.372944 BFGS: 271 17:19:44 -530.423954 18.753166 BFGS: 272 17:19:45 -531.321996 15.397749 BFGS: 273 17:19:46 -532.154603 17.430565 BFGS: 274 17:19:46 -532.682031 15.678130 BFGS: 275 17:19:47 -533.067458 15.236922 BFGS: 276 17:19:48 -533.381160 13.250599 BFGS: 277 17:19:48 -533.733949 11.808836 BFGS: 278 17:19:49 -534.206855 13.546187 BFGS: 279 17:19:50 -534.625079 15.504386 BFGS: 280 17:19:50 -534.945522 16.292589 BFGS: 281 17:19:51 -535.212567 16.409855 BFGS: 282 17:19:52 -535.461561 16.251187 BFGS: 283 17:19:52 -535.714145 15.950835 BFGS: 284 17:19:53 -535.966727 15.550653 BFGS: 285 17:19:53 -536.221589 15.079017 BFGS: 286 17:19:54 -536.476622 14.550241 BFGS: 287 17:19:55 -536.731653 13.976665 BFGS: 288 17:19:55 -536.985770 13.365623 BFGS: 289 17:19:56 -537.238787 12.724304 BFGS: 290 17:19:57 -537.489585 12.054616 BFGS: 291 17:19:57 -537.738136 11.361536 BFGS: 292 17:19:58 -537.984362 10.649911 BFGS: 293 17:19:59 -538.227158 9.916793 BFGS: 294 17:19:59 -538.466175 9.879988 BFGS: 295 17:20:00 -538.701626 9.861393 BFGS: 296 17:20:01 -538.933029 9.820678 BFGS: 297 17:20:02 -539.160216 9.758362 BFGS: 298 17:20:02 -539.382880 9.672774 BFGS: 299 17:20:03 -539.600905 9.563611 BFGS: 300 17:20:04 -539.814269 9.435000 BFGS: 301 17:20:04 -540.022237 9.274609 BFGS: 302 17:20:05 -540.225269 9.091219 BFGS: 303 17:20:06 -540.423583 8.883531 BFGS: 304 17:20:07 -540.616603 8.657530 BFGS: 305 17:20:07 -540.804872 8.401303 BFGS: 306 17:20:08 -540.988282 8.117401 BFGS: 307 17:20:09 -541.167739 7.806835 BFGS: 308 17:20:09 -541.343663 7.787292 BFGS: 309 17:20:10 -541.516453 7.741404 BFGS: 310 17:20:11 -541.687532 7.677462 BFGS: 311 17:20:12 -541.857802 7.589465 BFGS: 312 17:20:12 -542.029003 7.868384 BFGS: 313 17:20:13 -542.202301 8.871631 BFGS: 314 17:20:14 -542.379586 9.880033 BFGS: 315 17:20:14 -542.563393 10.886585 BFGS: 316 17:20:15 -542.755683 11.891253 BFGS: 317 17:20:16 -542.959074 12.883036 BFGS: 318 17:20:17 -543.175839 13.865087 BFGS: 319 17:20:17 -543.409072 14.826120 BFGS: 320 17:20:18 -543.662041 15.766638 BFGS: 321 17:20:19 -543.937712 16.678849 BFGS: 322 17:20:20 -544.238576 17.562328 BFGS: 323 17:20:20 -544.566573 18.404825 BFGS: 324 17:20:21 -544.929323 19.200667 BFGS: 325 17:20:22 -545.328431 19.946631 BFGS: 326 17:20:23 -545.767758 20.622113 BFGS: 327 17:20:24 -546.252690 21.222481 BFGS: 328 17:20:24 -546.786067 21.727191 BFGS: 329 17:20:25 -547.373702 22.117701 BFGS: 330 17:20:26 -548.017613 22.351323 BFGS: 331 17:20:27 -548.729047 22.390408 BFGS: 332 17:20:28 -549.511526 22.171005 BFGS: 333 17:20:29 -550.365557 21.615287 BFGS: 334 17:20:30 -551.263936 20.629602 BFGS: 335 17:20:31 -552.155316 19.177496 BFGS: 336 17:20:32 -553.122142 16.801209 BFGS: 337 17:20:33 -553.978798 13.985217 BFGS: 338 17:20:34 -554.641921 13.561007 BFGS: 339 17:20:35 -555.003141 9.098364 BFGS: 340 17:20:36 -555.293838 8.645415 BFGS: 341 17:20:37 -555.425770 8.610323 BFGS: 342 17:20:38 -555.479099 8.395466 BFGS: 343 17:20:39 -555.625246 7.749011 BFGS: 344 17:20:40 -555.846807 6.486760 BFGS: 345 17:20:41 -556.236977 6.779948 BFGS: 346 17:20:42 -556.528079 6.923587 BFGS: 347 17:20:43 -556.775736 6.881933 BFGS: 348 17:20:44 -557.016683 6.673606 BFGS: 349 17:20:45 -557.252168 6.322298 BFGS: 350 17:20:45 -557.485254 5.814763 BFGS: 351 17:20:46 -557.711744 5.141608 BFGS: 352 17:20:47 -557.926022 4.235785 BFGS: 353 17:20:48 -558.115199 3.020666 BFGS: 354 17:20:49 -558.245092 1.282057 BFGS: 355 17:20:50 -558.267632 0.753470 BFGS: 356 17:20:51 -558.283781 0.443363 BFGS: 357 17:20:52 -558.288789 0.397719 BFGS: 358 17:20:53 -558.289656 0.411980 BFGS: 359 17:20:54 -558.289991 0.432006 BFGS: 360 17:20:55 -558.290290 0.460719 BFGS: 361 17:20:56 -558.290443 0.477288 BFGS: 362 17:20:57 -558.290560 0.489135 BFGS: 363 17:20:57 -558.290604 0.489618 BFGS: 364 17:20:58 -558.290627 0.487163 BFGS: 365 17:20:59 -558.290628 0.486014 BFGS: 366 17:21:00 -558.290632 0.482157 BFGS: 367 17:21:01 -558.290639 0.478595 BFGS: 368 17:21:01 -558.290660 0.472216 BFGS: 369 17:21:02 -558.290709 0.464132 BFGS: 370 17:21:03 -558.290838 0.454087 BFGS: 371 17:21:04 -558.291161 0.446499 BFGS: 372 17:21:04 -558.291962 0.453981 BFGS: 373 17:21:04 -558.293805 0.496311 BFGS: 374 17:21:04 -558.297357 0.553112 BFGS: 375 17:21:04 -558.301993 0.497927 BFGS: 376 17:21:04 -558.305040 0.263715 BFGS: 377 17:21:04 -558.305823 0.059851 BFGS: 378 17:21:04 -558.305885 0.004226 BFGS: 379 17:21:05 -558.305886 0.000924 BFGS: 380 17:21:05 -558.305886 0.000466 BFGS: 381 17:21:05 -558.305886 0.000101 BFGS: 382 17:21:05 -558.305886 0.000011 BFGS: 383 17:21:05 -558.305886 0.000000 BFGS: 384 17:21:05 -558.305886 0.000000 BFGS: 385 17:21:05 -558.305886 0.000000 Minimization converged after 385 steps. Maximum force component: 6.024366911164467e-09 eV/Angstrom Maximum stress component: 3.6895575280004445e-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([[3.8780069807815374, -7.656967469407091e-35, -3.7117215817483345e-36], [-5.171496743299514e-35, 3.878006980781489, 1.1306407835253314e-17], [-1.4546880570460274e-35, 6.395599961676888e-18, 6.7108542260989275]]) forces = [[ 2.03739649e-09 2.03739649e-09 5.80242851e-27] [-2.03739649e-09 -2.03739649e-09 -6.12006434e-27] [ 2.03739649e-09 -2.03739649e-09 -5.94007070e-27] [-2.03739649e-09 2.03739649e-09 5.94007070e-27] [ 4.50998648e-45 -1.98283537e-27 -2.08057402e-09] [-1.52960405e-29 1.95759691e-27 2.08057402e-09] [ 4.50998648e-45 -1.98283537e-27 -2.08057402e-09] [ 1.22368324e-29 1.95836171e-27 2.08057402e-09] [ 4.43231822e-09 -2.15251852e-09 -6.02436691e-09] [-4.43231822e-09 2.15251852e-09 -6.02436691e-09] [-2.15251852e-09 -4.43231822e-09 6.02436691e-09] [ 2.15251852e-09 4.43231822e-09 6.02436691e-09] [ 4.43231822e-09 2.15251852e-09 -6.02436691e-09] [-4.43231822e-09 -2.15251852e-09 -6.02436691e-09] [-2.15251852e-09 4.43231822e-09 6.02436691e-09] [ 2.15251852e-09 -4.43231822e-09 6.02436691e-09] [-2.32602157e-09 -1.36639056e-10 -1.13821149e-09] [ 2.32602157e-09 1.36639056e-10 -1.13821149e-09] [-1.36639056e-10 2.32602157e-09 1.13821149e-09] [ 1.36639056e-10 -2.32602157e-09 1.13821149e-09] [-2.32602157e-09 1.36639056e-10 -1.13821149e-09] [ 2.32602157e-09 -1.36639056e-10 -1.13821149e-09] [-1.36639056e-10 -2.32602157e-09 1.13821149e-09] [ 1.36639056e-10 2.32602157e-09 1.13821149e-09]] stress = [ 3.68955753e-10 3.68955753e-10 -5.03570017e-11 1.20070297e-26 1.21247846e-31 1.65638972e-47] energy per atom = -23.262745249431905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0