element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_132_fil_n Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186'] 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. 0.5 0. ] [0.26607133 0.26607133 0. ] [0.23651042 0. 0.25 ] [0.0687953 0.31384186 0. ]] spacegroup = 132 cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]] ========================================= Step Time Energy fmax BFGS: 0 14:26:38 -124.728633 24.159527 BFGS: 1 14:26:38 -138.750339 20.125572 BFGS: 2 14:26:38 -146.529150 14.345891 BFGS: 3 14:26:38 -154.656668 13.022003 BFGS: 4 14:26:38 -161.125400 9.195055 BFGS: 5 14:26:38 -165.401354 6.905097 BFGS: 6 14:26:38 -168.459940 5.251734 BFGS: 7 14:26:38 -170.831731 4.097840 BFGS: 8 14:26:38 -172.707734 3.385249 BFGS: 9 14:26:38 -174.433884 4.096465 BFGS: 10 14:26:38 -176.162000 4.829388 BFGS: 11 14:26:38 -177.983236 5.500324 BFGS: 12 14:26:38 -179.948495 6.097078 BFGS: 13 14:26:38 -182.162501 6.667055 BFGS: 14 14:26:38 -184.727576 7.216814 BFGS: 15 14:26:38 -187.758205 7.782415 BFGS: 16 14:26:38 -191.414561 8.391288 BFGS: 17 14:26:38 -195.920077 9.055087 BFGS: 18 14:26:38 -201.597353 9.786083 BFGS: 19 14:26:38 -208.276350 11.371408 BFGS: 20 14:26:38 -215.674540 12.357430 BFGS: 21 14:26:38 -223.038729 10.694711 BFGS: 22 14:26:38 -228.304589 9.210739 BFGS: 23 14:26:38 -230.281251 9.175431 BFGS: 24 14:26:38 -232.251212 9.430070 BFGS: 25 14:26:38 -234.214741 9.248495 BFGS: 26 14:26:39 -236.096302 8.742027 BFGS: 27 14:26:39 -237.856084 8.095326 BFGS: 28 14:26:39 -239.463053 7.465508 BFGS: 29 14:26:39 -240.904887 6.972718 BFGS: 30 14:26:39 -242.185989 6.478761 BFGS: 31 14:26:39 -243.325351 6.002953 BFGS: 32 14:26:39 -244.348976 5.558355 BFGS: 33 14:26:39 -245.283427 5.151745 BFGS: 34 14:26:39 -246.152780 4.800209 BFGS: 35 14:26:39 -246.976404 4.471934 BFGS: 36 14:26:39 -247.766523 4.257462 BFGS: 37 14:26:39 -248.533610 4.130090 BFGS: 38 14:26:39 -249.285151 4.009147 BFGS: 39 14:26:39 -250.025266 4.178609 BFGS: 40 14:26:39 -250.756734 4.367994 BFGS: 41 14:26:39 -251.481153 4.529972 BFGS: 42 14:26:39 -252.199298 4.663130 BFGS: 43 14:26:39 -252.911104 4.765026 BFGS: 44 14:26:39 -253.615617 4.834377 BFGS: 45 14:26:39 -254.310713 4.868395 BFGS: 46 14:26:39 -254.994851 4.863148 BFGS: 47 14:26:39 -255.665504 4.816840 BFGS: 48 14:26:39 -256.319945 4.721101 BFGS: 49 14:26:39 -256.949086 4.590250 BFGS: 50 14:26:39 -257.528447 4.420937 BFGS: 51 14:26:39 -258.056730 4.222890 BFGS: 52 14:26:39 -258.534435 4.001798 BFGS: 53 14:26:39 -258.963699 3.766404 BFGS: 54 14:26:39 -259.348461 3.527426 BFGS: 55 14:26:39 -259.694107 3.293709 BFGS: 56 14:26:39 -260.005302 3.068115 BFGS: 57 14:26:39 -260.287693 2.858180 BFGS: 58 14:26:39 -260.546897 2.668059 BFGS: 59 14:26:39 -260.788087 2.500092 BFGS: 60 14:26:39 -261.015747 2.354857 BFGS: 61 14:26:39 -261.234028 2.231547 BFGS: 62 14:26:39 -261.445492 2.164991 BFGS: 63 14:26:39 -261.652261 2.218847 BFGS: 64 14:26:39 -261.855974 2.267684 BFGS: 65 14:26:39 -262.057795 2.311476 BFGS: 66 14:26:39 -262.258795 2.350247 BFGS: 67 14:26:40 -262.459379 2.384920 BFGS: 68 14:26:40 -262.660245 2.413740 BFGS: 69 14:26:40 -262.860974 2.439737 BFGS: 70 14:26:40 -263.061678 2.461306 BFGS: 71 14:26:40 -263.262385 2.478386 BFGS: 72 14:26:40 -263.463264 2.491303 BFGS: 73 14:26:40 -263.664074 2.499366 BFGS: 74 14:26:40 -263.864794 2.505492 BFGS: 75 14:26:40 -264.065347 2.508027 BFGS: 76 14:26:40 -264.265679 2.507205 BFGS: 77 14:26:40 -264.465744 2.553097 BFGS: 78 14:26:40 -264.665506 2.674584 BFGS: 79 14:26:40 -264.864933 2.795464 BFGS: 80 14:26:40 -265.064116 2.911445 BFGS: 81 14:26:40 -265.263092 3.028128 BFGS: 82 14:26:40 -265.462151 3.141993 BFGS: 83 14:26:40 -265.663086 3.265900 BFGS: 84 14:26:40 -265.870303 3.397862 BFGS: 85 14:26:40 -266.083641 3.525809 BFGS: 86 14:26:40 -266.280705 3.590087 BFGS: 87 14:26:40 -266.489328 3.706162 BFGS: 88 14:26:40 -266.700895 3.752073 BFGS: 89 14:26:40 -266.907451 3.749082 BFGS: 90 14:26:40 -267.125268 3.818369 BFGS: 91 14:26:40 -267.352088 3.908015 BFGS: 92 14:26:40 -267.587474 3.973378 BFGS: 93 14:26:40 -267.830218 4.047921 BFGS: 94 14:26:40 -268.081567 4.103797 BFGS: 95 14:26:40 -268.340745 4.164017 BFGS: 96 14:26:40 -268.609005 4.211198 BFGS: 97 14:26:40 -268.884938 4.258924 BFGS: 98 14:26:40 -269.169013 4.296609 BFGS: 99 14:26:40 -269.460606 4.333426 BFGS: 100 14:26:40 -269.760023 4.362030 BFGS: 101 14:26:40 -270.066745 4.388932 BFGS: 102 14:26:40 -270.380932 4.409123 BFGS: 103 14:26:40 -270.702348 4.420867 BFGS: 104 14:26:40 -271.031095 4.433249 BFGS: 105 14:26:41 -271.366360 4.443954 BFGS: 106 14:26:41 -271.709898 4.533235 BFGS: 107 14:26:41 -272.059768 4.642553 BFGS: 108 14:26:41 -272.416364 4.747860 BFGS: 109 14:26:41 -272.779034 4.855003 BFGS: 110 14:26:41 -273.147852 4.963733 BFGS: 111 14:26:41 -273.522492 5.073997 BFGS: 112 14:26:41 -273.902982 5.185611 BFGS: 113 14:26:41 -274.289072 5.298519 BFGS: 114 14:26:41 -274.681303 5.428012 BFGS: 115 14:26:41 -275.079145 5.543288 BFGS: 116 14:26:41 -275.482416 5.659488 BFGS: 117 14:26:41 -275.891009 5.776242 BFGS: 118 14:26:41 -276.305015 5.894988 BFGS: 119 14:26:41 -276.723945 6.014351 BFGS: 120 14:26:41 -277.148122 6.134766 BFGS: 121 14:26:41 -277.577311 6.266735 BFGS: 122 14:26:41 -278.012052 6.389226 BFGS: 123 14:26:41 -278.451647 6.511875 BFGS: 124 14:26:41 -278.896266 6.635587 BFGS: 125 14:26:42 -279.345681 6.759807 BFGS: 126 14:26:42 -279.800064 6.884995 BFGS: 127 14:26:42 -280.259228 7.010636 BFGS: 128 14:26:42 -280.723336 7.137246 BFGS: 129 14:26:42 -281.192234 7.264283 BFGS: 130 14:26:42 -281.666077 7.392306 BFGS: 131 14:26:42 -282.144737 7.520745 BFGS: 132 14:26:42 -282.628367 7.650199 BFGS: 133 14:26:42 -283.116885 7.782385 BFGS: 134 14:26:42 -283.610606 7.914899 BFGS: 135 14:26:42 -284.109098 8.045958 BFGS: 136 14:26:42 -284.612808 8.178889 BFGS: 137 14:26:42 -285.121376 8.311414 BFGS: 138 14:26:42 -285.635251 8.445943 BFGS: 139 14:26:43 -286.154082 8.580078 BFGS: 140 14:26:43 -286.678319 8.716330 BFGS: 141 14:26:43 -287.207622 8.852190 BFGS: 142 14:26:43 -287.742685 9.009516 BFGS: 143 14:26:43 -288.283491 9.152997 BFGS: 144 14:26:43 -288.829910 9.293653 BFGS: 145 14:26:43 -289.381753 9.433515 BFGS: 146 14:26:43 -289.939362 9.575556 BFGS: 147 14:26:43 -290.503320 9.737994 BFGS: 148 14:26:43 -291.073409 9.882341 BFGS: 149 14:26:43 -291.649288 10.027413 BFGS: 150 14:26:43 -292.231187 10.174171 BFGS: 151 14:26:43 -292.819055 10.321750 BFGS: 152 14:26:43 -293.413117 10.471055 BFGS: 153 14:26:43 -294.013340 10.621325 BFGS: 154 14:26:43 -294.619941 10.773347 BFGS: 155 14:26:43 -295.233179 10.935317 BFGS: 156 14:26:43 -295.853151 11.090116 BFGS: 157 14:26:43 -296.479773 11.246673 BFGS: 158 14:26:44 -297.113129 11.404754 BFGS: 159 14:26:44 -297.753354 11.564546 BFGS: 160 14:26:44 -298.400541 11.725990 BFGS: 161 14:26:44 -299.054824 11.889223 BFGS: 162 14:26:44 -299.716311 12.054229 BFGS: 163 14:26:44 -300.385135 12.221113 BFGS: 164 14:26:44 -301.061414 12.389894 BFGS: 165 14:26:44 -301.745281 12.560651 BFGS: 166 14:26:44 -302.437164 12.752737 BFGS: 167 14:26:44 -303.137284 12.926617 BFGS: 168 14:26:44 -303.845943 13.112531 BFGS: 169 14:26:44 -304.562716 13.291372 BFGS: 170 14:26:45 -305.288004 13.475400 BFGS: 171 14:26:45 -306.021833 13.660337 BFGS: 172 14:26:45 -306.764212 13.846967 BFGS: 173 14:26:45 -307.515325 14.036010 BFGS: 174 14:26:45 -308.275328 14.227537 BFGS: 175 14:26:45 -309.044380 14.421621 BFGS: 176 14:26:45 -309.822642 14.618323 BFGS: 177 14:26:45 -310.610277 14.817703 BFGS: 178 14:26:45 -311.407451 15.019820 BFGS: 179 14:26:45 -312.214620 15.243027 BFGS: 180 14:26:46 -313.031824 15.449557 BFGS: 181 14:26:46 -313.859388 15.659826 BFGS: 182 14:26:46 -314.697196 15.873583 BFGS: 183 14:26:46 -315.545433 16.090400 BFGS: 184 14:26:46 -316.404275 16.310347 BFGS: 185 14:26:46 -317.273907 16.533475 BFGS: 186 14:26:46 -318.154515 16.759846 BFGS: 187 14:26:46 -319.046941 17.009873 BFGS: 188 14:26:46 -319.950064 17.258308 BFGS: 189 14:26:46 -320.865241 17.486724 BFGS: 190 14:26:46 -321.793221 17.737746 BFGS: 191 14:26:46 -322.732687 17.972382 BFGS: 192 14:26:46 -323.684647 18.211391 BFGS: 193 14:26:47 -324.649834 18.458069 BFGS: 194 14:26:47 -325.629968 18.739284 BFGS: 195 14:26:47 -326.624441 19.006155 BFGS: 196 14:26:47 -327.633516 19.289414 BFGS: 197 14:26:47 -328.654843 19.565449 BFGS: 198 14:26:47 -329.690144 19.847251 BFGS: 199 14:26:47 -330.739276 20.134108 BFGS: 200 14:26:47 -331.802227 20.425172 BFGS: 201 14:26:47 -332.878446 20.717533 BFGS: 202 14:26:47 -333.968497 21.010216 BFGS: 203 14:26:47 -335.072274 21.303691 BFGS: 204 14:26:47 -336.189521 21.596048 BFGS: 205 14:26:48 -337.319348 21.913135 BFGS: 206 14:26:48 -338.456590 22.190129 BFGS: 207 14:26:48 -339.518420 22.229771 BFGS: 208 14:26:48 -340.571871 22.292662 BFGS: 209 14:26:48 -341.605714 22.360004 BFGS: 210 14:26:48 -342.623312 22.427263 BFGS: 211 14:26:48 -343.628415 22.499214 BFGS: 212 14:26:48 -344.624519 22.578606 BFGS: 213 14:26:48 -345.614192 22.666934 BFGS: 214 14:26:48 -346.599251 22.764801 BFGS: 215 14:26:48 -347.581031 22.870580 BFGS: 216 14:26:48 -348.560634 22.988168 BFGS: 217 14:26:48 -349.538881 23.137168 BFGS: 218 14:26:48 -350.513028 23.270416 BFGS: 219 14:26:49 -351.487297 23.414575 BFGS: 220 14:26:49 -352.461071 23.561164 BFGS: 221 14:26:49 -353.433763 23.721882 BFGS: 222 14:26:49 -354.406104 23.892300 BFGS: 223 14:26:49 -355.377632 24.071326 BFGS: 224 14:26:49 -356.348284 24.265512 BFGS: 225 14:26:49 -357.317121 24.458739 BFGS: 226 14:26:49 -358.285813 24.687277 BFGS: 227 14:26:49 -359.249011 24.896955 BFGS: 228 14:26:49 -360.212983 25.123615 BFGS: 229 14:26:49 -361.174853 25.347633 BFGS: 230 14:26:50 -362.136893 25.577981 BFGS: 231 14:26:50 -363.098104 25.834892 BFGS: 232 14:26:50 -364.054384 26.074856 BFGS: 233 14:26:50 -365.011954 26.320088 BFGS: 234 14:26:50 -365.968312 26.595540 BFGS: 235 14:26:51 -366.919145 26.876283 BFGS: 236 14:26:51 -367.869433 27.164556 BFGS: 237 14:26:51 -368.815718 27.421460 BFGS: 238 14:26:51 -369.769815 27.672494 BFGS: 239 14:26:51 -370.720362 27.947979 BFGS: 240 14:26:51 -371.666981 28.194823 BFGS: 241 14:26:51 -372.617122 28.432340 BFGS: 242 14:26:51 -373.565901 28.663815 BFGS: 243 14:26:51 -374.513527 28.884599 BFGS: 244 14:26:51 -375.460202 29.101547 BFGS: 245 14:26:51 -376.403840 29.294081 BFGS: 246 14:26:52 -377.346608 29.471053 BFGS: 247 14:26:52 -378.291651 29.641347 BFGS: 248 14:26:52 -379.235690 29.779186 BFGS: 249 14:26:52 -380.181226 29.882915 BFGS: 250 14:26:52 -381.135976 29.954822 BFGS: 251 14:26:52 -382.102303 29.988832 BFGS: 252 14:26:52 -383.084514 30.000108 BFGS: 253 14:26:53 -384.083270 29.945593 BFGS: 254 14:26:53 -385.106438 29.838419 BFGS: 255 14:26:53 -386.158133 29.673144 BFGS: 256 14:26:53 -387.243017 29.467113 BFGS: 257 14:26:53 -388.360974 29.175039 BFGS: 258 14:26:53 -389.514813 28.812007 BFGS: 259 14:26:53 -390.704504 28.380193 BFGS: 260 14:26:54 -391.927623 27.880170 BFGS: 261 14:26:54 -393.180432 27.314341 BFGS: 262 14:26:54 -394.458095 26.683049 BFGS: 263 14:26:54 -395.755877 26.014675 BFGS: 264 14:26:54 -397.066925 25.242315 BFGS: 265 14:26:54 -398.387754 24.393315 BFGS: 266 14:26:54 -399.712060 23.450441 BFGS: 267 14:26:54 -401.036622 22.409120 BFGS: 268 14:26:55 -402.357790 21.254265 BFGS: 269 14:26:55 -403.674283 20.001953 BFGS: 270 14:26:55 -404.984120 18.598289 BFGS: 271 14:26:55 -406.286078 17.031971 BFGS: 272 14:26:55 -407.582025 15.302444 BFGS: 273 14:26:55 -408.874178 13.428685 BFGS: 274 14:26:55 -410.164363 12.614096 BFGS: 275 14:26:55 -411.461472 12.249591 BFGS: 276 14:26:55 -412.774098 11.784349 BFGS: 277 14:26:55 -414.116948 11.186753 BFGS: 278 14:26:55 -415.512862 10.515730 BFGS: 279 14:26:56 -416.998891 10.806237 BFGS: 280 14:26:56 -418.646937 11.085924 BFGS: 281 14:26:56 -420.600783 11.231559 BFGS: 282 14:26:56 -422.242536 11.103324 BFGS: 283 14:26:56 -423.636431 10.783183 BFGS: 284 14:26:56 -424.789329 10.574625 BFGS: 285 14:26:56 -425.935545 10.399128 BFGS: 286 14:26:56 -427.059736 10.215556 BFGS: 287 14:26:56 -428.152528 10.028923 BFGS: 288 14:26:56 -429.207500 9.841967 BFGS: 289 14:26:57 -430.219224 9.643168 BFGS: 290 14:26:57 -431.183579 9.437559 BFGS: 291 14:26:57 -432.096909 9.227093 BFGS: 292 14:26:57 -432.956265 9.009587 BFGS: 293 14:26:57 -433.759621 8.786672 BFGS: 294 14:26:57 -434.505483 9.015624 BFGS: 295 14:26:57 -435.194377 10.667595 BFGS: 296 14:26:57 -435.828229 12.250582 BFGS: 297 14:26:57 -436.409295 13.780027 BFGS: 298 14:26:57 -436.941434 15.224272 BFGS: 299 14:26:57 -437.429826 16.596695 BFGS: 300 14:26:58 -437.879851 17.881167 BFGS: 301 14:26:58 -438.296711 19.076928 BFGS: 302 14:26:58 -438.684869 20.190267 BFGS: 303 14:26:58 -439.048445 21.220274 BFGS: 304 14:26:58 -439.390834 22.173844 BFGS: 305 14:26:58 -439.713800 23.057085 BFGS: 306 14:26:59 -440.019069 23.873522 BFGS: 307 14:26:59 -440.307607 24.629372 BFGS: 308 14:26:59 -440.580523 25.339069 BFGS: 309 14:26:59 -440.837517 25.992393 BFGS: 310 14:26:59 -441.077985 26.571599 BFGS: 311 14:26:59 -441.301822 27.138135 BFGS: 312 14:26:59 -441.508671 27.665477 BFGS: 313 14:27:00 -441.697923 28.155008 BFGS: 314 14:27:00 -441.867984 28.613752 BFGS: 315 14:27:00 -442.018347 29.044843 BFGS: 316 14:27:00 -442.148640 29.458084 BFGS: 317 14:27:00 -442.255780 29.841943 BFGS: 318 14:27:00 -442.339782 30.208539 BFGS: 319 14:27:01 -442.399530 30.571641 BFGS: 320 14:27:01 -442.424462 30.765783 BFGS: 321 14:27:01 -442.438896 30.981755 BFGS: 322 14:27:01 -442.444841 31.057170 BFGS: 323 14:27:02 -442.452215 31.133889 BFGS: 324 14:27:02 -442.454184 31.127071 BFGS: 325 14:27:02 -442.455218 31.100686 BFGS: 326 14:27:02 -442.455464 31.092594 BFGS: 327 14:27:02 -442.456255 31.060862 BFGS: 328 14:27:02 -442.457163 31.040778 BFGS: 329 14:27:02 -442.460752 30.984670 BFGS: 330 14:27:03 -442.469073 30.903036 BFGS: 331 14:27:03 -442.491973 30.744925 BFGS: 332 14:27:03 -442.550590 30.458795 BFGS: 333 14:27:03 -442.697321 29.904052 BFGS: 334 14:27:03 -442.961030 29.151329 BFGS: 335 14:27:03 -443.409036 28.102023 BFGS: 336 14:27:03 -444.131560 26.574047 BFGS: 337 14:27:04 -445.101499 24.521948 BFGS: 338 14:27:04 -446.116472 22.340088 BFGS: 339 14:27:04 -447.172820 20.014158 BFGS: 340 14:27:04 -448.266058 17.509788 BFGS: 341 14:27:04 -449.380554 14.835441 BFGS: 342 14:27:04 -450.503027 11.927220 BFGS: 343 14:27:04 -451.448204 9.305644 BFGS: 344 14:27:05 -452.162479 7.221069 BFGS: 345 14:27:05 -452.729795 5.515321 BFGS: 346 14:27:05 -453.186748 4.106818 BFGS: 347 14:27:05 -453.552298 3.096404 BFGS: 348 14:27:05 -453.838280 2.532815 BFGS: 349 14:27:06 -454.049197 1.859789 BFGS: 350 14:27:06 -454.183415 1.099573 BFGS: 351 14:27:06 -454.239207 0.277688 BFGS: 352 14:27:06 -454.241334 0.177798 BFGS: 353 14:27:07 -454.241473 0.094310 BFGS: 354 14:27:07 -454.241532 0.017392 BFGS: 355 14:27:07 -454.241533 0.009177 BFGS: 356 14:27:07 -454.241534 0.000174 BFGS: 357 14:27:08 -454.241534 0.000031 BFGS: 358 14:27:08 -454.241534 0.000000 BFGS: 359 14:27:08 -454.241534 0.000000 BFGS: 360 14:27:08 -454.241534 0.000000 Minimization converged after 360 steps. Maximum force component: 4.424893655899015e-09 eV/Angstrom Maximum stress component: 1.9814028402074296e-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 5.00000000e-01 4.63239674e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.92958883e-47 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [3.49752723e-01 3.49752723e-01 1.78501688e-31] [6.50247277e-01 6.50247277e-01 0.00000000e+00] [6.50247277e-01 3.49752723e-01 5.00000000e-01] [3.49752723e-01 6.50247277e-01 5.00000000e-01] [1.21540862e-01 0.00000000e+00 2.50000000e-01] [8.78459138e-01 0.00000000e+00 2.50000000e-01] [1.50171291e-32 1.21540862e-01 7.50000000e-01] [3.16661721e-33 8.78459138e-01 7.50000000e-01] [8.78459138e-01 1.36843735e-32 7.50000000e-01] [1.21540862e-01 5.77957442e-33 7.50000000e-01] [3.01796768e-32 8.78459138e-01 2.50000000e-01] [3.37831476e-32 1.21540862e-01 2.50000000e-01] [1.15804764e-01 3.09014460e-01 3.69665260e-31] [8.84195236e-01 6.90985540e-01 2.59414218e-31] [6.90985540e-01 1.15804764e-01 5.00000000e-01] [3.09014460e-01 8.84195236e-01 5.00000000e-01] [8.84195236e-01 3.09014460e-01 5.00000000e-01] [1.15804764e-01 6.90985540e-01 5.00000000e-01] [3.09014460e-01 1.15804764e-01 1.14188580e-31] [6.90985540e-01 8.84195236e-01 0.00000000e+00]] cellpar = Cell([[7.431038101717462, -1.7313312594066386e-34, -3.0091856833903966e-31], [-2.1108876337476276e-34, 7.43103810171749, 1.213828383229198e-17], [2.34742631365791e-31, 1.738180024410224e-18, 2.4945142455720313]]) 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] [-4.42489366e-09 -4.42489366e-09 -7.22787508e-27] [ 4.42489366e-09 4.42489366e-09 7.22787124e-27] [ 4.42489366e-09 -4.42489366e-09 -7.22786739e-27] [-4.42489366e-09 4.42489366e-09 7.22787124e-27] [-7.69300127e-10 1.79346208e-44 1.57425981e-29] [ 7.69300127e-10 -1.79017124e-44 3.14851963e-29] [ 2.18530184e-44 -7.69300127e-10 -1.22513375e-27] [-2.18530184e-44 7.69300127e-10 1.22513375e-27] [ 7.69300127e-10 -1.79346208e-44 -1.57425981e-29] [-7.69300127e-10 1.79017124e-44 -3.14851963e-29] [-2.18530184e-44 7.69300127e-10 1.22513375e-27] [ 2.18530184e-44 -7.69300127e-10 -1.28810415e-27] [ 3.94195123e-09 5.62556068e-10 9.18911346e-28] [-3.94195123e-09 -5.62556068e-10 -9.18911346e-28] [-5.62556068e-10 3.94195123e-09 6.43900922e-27] [ 5.62556068e-10 -3.94195123e-09 -6.43900922e-27] [-3.94195123e-09 5.62556068e-10 9.18911346e-28] [ 3.94195123e-09 -5.62556068e-10 -9.18911346e-28] [ 5.62556068e-10 3.94195123e-09 6.43900922e-27] [-5.62556068e-10 -3.94195123e-09 -6.43900922e-27]] stress = [ 1.98140284e-10 1.98140284e-10 -1.15680915e-11 -6.64160487e-26 1.06391018e-32 3.88162052e-49] energy per atom = -18.92673057977942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0