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 17:17:51 -124.728633 24.159527 BFGS: 1 17:17:51 -138.750339 20.125572 BFGS: 2 17:17:52 -146.529150 14.345891 BFGS: 3 17:17:53 -154.656668 13.022003 BFGS: 4 17:17:53 -161.125400 9.195055 BFGS: 5 17:17:54 -165.401354 6.905097 BFGS: 6 17:17:55 -168.459940 5.251734 BFGS: 7 17:17:55 -170.831731 4.097840 BFGS: 8 17:17:55 -172.707734 3.385249 BFGS: 9 17:17:56 -174.433884 4.096465 BFGS: 10 17:17:56 -176.162000 4.829388 BFGS: 11 17:17:57 -177.983236 5.500324 BFGS: 12 17:17:57 -179.948495 6.097078 BFGS: 13 17:17:58 -182.162501 6.667055 BFGS: 14 17:17:58 -184.727576 7.216814 BFGS: 15 17:17:59 -187.758205 7.782415 BFGS: 16 17:17:59 -191.414561 8.391288 BFGS: 17 17:18:00 -195.920077 9.055087 BFGS: 18 17:18:00 -201.597353 9.786083 BFGS: 19 17:18:01 -208.276350 11.371408 BFGS: 20 17:18:01 -215.674540 12.357430 BFGS: 21 17:18:02 -223.038729 10.694711 BFGS: 22 17:18:02 -228.304589 9.210739 BFGS: 23 17:18:03 -230.281251 9.175431 BFGS: 24 17:18:03 -232.251212 9.430070 BFGS: 25 17:18:04 -234.214741 9.248495 BFGS: 26 17:18:04 -236.096302 8.742027 BFGS: 27 17:18:05 -237.856084 8.095326 BFGS: 28 17:18:05 -239.463053 7.465508 BFGS: 29 17:18:06 -240.904887 6.972718 BFGS: 30 17:18:06 -242.185989 6.478761 BFGS: 31 17:18:07 -243.325351 6.002953 BFGS: 32 17:18:07 -244.348976 5.558355 BFGS: 33 17:18:07 -245.283427 5.151745 BFGS: 34 17:18:07 -246.152780 4.800209 BFGS: 35 17:18:07 -246.976404 4.471934 BFGS: 36 17:18:07 -247.766523 4.257462 BFGS: 37 17:18:07 -248.533610 4.130090 BFGS: 38 17:18:07 -249.285151 4.009147 BFGS: 39 17:18:07 -250.025266 4.178609 BFGS: 40 17:18:07 -250.756734 4.367994 BFGS: 41 17:18:07 -251.481153 4.529972 BFGS: 42 17:18:07 -252.199298 4.663130 BFGS: 43 17:18:07 -252.911104 4.765026 BFGS: 44 17:18:07 -253.615617 4.834377 BFGS: 45 17:18:07 -254.310713 4.868395 BFGS: 46 17:18:07 -254.994851 4.863148 BFGS: 47 17:18:07 -255.665504 4.816840 BFGS: 48 17:18:07 -256.319945 4.721101 BFGS: 49 17:18:07 -256.949086 4.590250 BFGS: 50 17:18:07 -257.528447 4.420937 BFGS: 51 17:18:07 -258.056730 4.222890 BFGS: 52 17:18:07 -258.534435 4.001798 BFGS: 53 17:18:07 -258.963699 3.766404 BFGS: 54 17:18:07 -259.348461 3.527426 BFGS: 55 17:18:07 -259.694107 3.293709 BFGS: 56 17:18:07 -260.005302 3.068115 BFGS: 57 17:18:07 -260.287693 2.858180 BFGS: 58 17:18:07 -260.546897 2.668059 BFGS: 59 17:18:07 -260.788087 2.500092 BFGS: 60 17:18:07 -261.015747 2.354857 BFGS: 61 17:18:07 -261.234028 2.231547 BFGS: 62 17:18:07 -261.445492 2.164991 BFGS: 63 17:18:07 -261.652261 2.218847 BFGS: 64 17:18:08 -261.855974 2.267684 BFGS: 65 17:18:08 -262.057795 2.311476 BFGS: 66 17:18:08 -262.258795 2.350247 BFGS: 67 17:18:08 -262.459379 2.384920 BFGS: 68 17:18:08 -262.660245 2.413740 BFGS: 69 17:18:08 -262.860974 2.439737 BFGS: 70 17:18:08 -263.061678 2.461306 BFGS: 71 17:18:08 -263.262385 2.478386 BFGS: 72 17:18:08 -263.463264 2.491303 BFGS: 73 17:18:08 -263.664074 2.499366 BFGS: 74 17:18:08 -263.864794 2.505492 BFGS: 75 17:18:08 -264.065347 2.508027 BFGS: 76 17:18:08 -264.265679 2.507205 BFGS: 77 17:18:08 -264.465744 2.553097 BFGS: 78 17:18:08 -264.665506 2.674584 BFGS: 79 17:18:08 -264.864933 2.795464 BFGS: 80 17:18:08 -265.064116 2.911445 BFGS: 81 17:18:08 -265.263092 3.028128 BFGS: 82 17:18:08 -265.462151 3.141993 BFGS: 83 17:18:08 -265.663086 3.265900 BFGS: 84 17:18:08 -265.870303 3.397862 BFGS: 85 17:18:08 -266.083641 3.525809 BFGS: 86 17:18:08 -266.280705 3.590087 BFGS: 87 17:18:08 -266.489328 3.706162 BFGS: 88 17:18:08 -266.700895 3.752073 BFGS: 89 17:18:08 -266.907451 3.749082 BFGS: 90 17:18:08 -267.125268 3.818369 BFGS: 91 17:18:08 -267.352088 3.908015 BFGS: 92 17:18:08 -267.587474 3.973378 BFGS: 93 17:18:08 -267.830218 4.047921 BFGS: 94 17:18:08 -268.081567 4.103797 BFGS: 95 17:18:08 -268.340745 4.164017 BFGS: 96 17:18:08 -268.609005 4.211198 BFGS: 97 17:18:08 -268.884938 4.258924 BFGS: 98 17:18:08 -269.169013 4.296608 BFGS: 99 17:18:09 -269.460606 4.333426 BFGS: 100 17:18:09 -269.760023 4.362030 BFGS: 101 17:18:09 -270.066745 4.388932 BFGS: 102 17:18:09 -270.380932 4.409123 BFGS: 103 17:18:09 -270.702348 4.420867 BFGS: 104 17:18:09 -271.031095 4.433249 BFGS: 105 17:18:09 -271.366360 4.443954 BFGS: 106 17:18:09 -271.709898 4.533235 BFGS: 107 17:18:09 -272.059768 4.642553 BFGS: 108 17:18:09 -272.416364 4.747860 BFGS: 109 17:18:09 -272.779034 4.855003 BFGS: 110 17:18:09 -273.147852 4.963733 BFGS: 111 17:18:09 -273.522492 5.073997 BFGS: 112 17:18:09 -273.902983 5.185611 BFGS: 113 17:18:10 -274.289073 5.298519 BFGS: 114 17:18:10 -274.681303 5.428012 BFGS: 115 17:18:10 -275.079145 5.543288 BFGS: 116 17:18:10 -275.482416 5.659489 BFGS: 117 17:18:10 -275.891009 5.776243 BFGS: 118 17:18:10 -276.305015 5.894988 BFGS: 119 17:18:10 -276.723945 6.014351 BFGS: 120 17:18:10 -277.148122 6.134766 BFGS: 121 17:18:10 -277.577311 6.266736 BFGS: 122 17:18:10 -278.012052 6.389226 BFGS: 123 17:18:10 -278.451647 6.511875 BFGS: 124 17:18:10 -278.896266 6.635587 BFGS: 125 17:18:10 -279.345681 6.759807 BFGS: 126 17:18:10 -279.800064 6.884995 BFGS: 127 17:18:10 -280.259228 7.010636 BFGS: 128 17:18:10 -280.723336 7.137246 BFGS: 129 17:18:10 -281.192234 7.264283 BFGS: 130 17:18:10 -281.666077 7.392306 BFGS: 131 17:18:10 -282.144737 7.520745 BFGS: 132 17:18:10 -282.628367 7.650199 BFGS: 133 17:18:10 -283.116885 7.782386 BFGS: 134 17:18:10 -283.610606 7.914899 BFGS: 135 17:18:10 -284.109098 8.045958 BFGS: 136 17:18:10 -284.612808 8.178890 BFGS: 137 17:18:10 -285.121376 8.311414 BFGS: 138 17:18:10 -285.635251 8.445943 BFGS: 139 17:18:10 -286.154083 8.580078 BFGS: 140 17:18:10 -286.678320 8.716330 BFGS: 141 17:18:10 -287.207622 8.852191 BFGS: 142 17:18:10 -287.742685 9.009516 BFGS: 143 17:18:10 -288.283491 9.152997 BFGS: 144 17:18:11 -288.829910 9.293653 BFGS: 145 17:18:11 -289.381753 9.433515 BFGS: 146 17:18:11 -289.939362 9.575556 BFGS: 147 17:18:11 -290.503320 9.737994 BFGS: 148 17:18:11 -291.073409 9.882341 BFGS: 149 17:18:11 -291.649288 10.027413 BFGS: 150 17:18:11 -292.231187 10.174171 BFGS: 151 17:18:11 -292.819055 10.321750 BFGS: 152 17:18:11 -293.413117 10.471055 BFGS: 153 17:18:11 -294.013340 10.621325 BFGS: 154 17:18:11 -294.619941 10.773347 BFGS: 155 17:18:11 -295.233179 10.935317 BFGS: 156 17:18:11 -295.853151 11.090116 BFGS: 157 17:18:11 -296.479773 11.246673 BFGS: 158 17:18:11 -297.113129 11.404754 BFGS: 159 17:18:11 -297.753354 11.564546 BFGS: 160 17:18:11 -298.400541 11.725990 BFGS: 161 17:18:11 -299.054825 11.889223 BFGS: 162 17:18:11 -299.716311 12.054229 BFGS: 163 17:18:11 -300.385135 12.221113 BFGS: 164 17:18:11 -301.061414 12.389894 BFGS: 165 17:18:11 -301.745282 12.560650 BFGS: 166 17:18:11 -302.437164 12.752736 BFGS: 167 17:18:11 -303.137284 12.926616 BFGS: 168 17:18:11 -303.845943 13.112531 BFGS: 169 17:18:11 -304.562716 13.291372 BFGS: 170 17:18:11 -305.288004 13.475400 BFGS: 171 17:18:11 -306.021833 13.660336 BFGS: 172 17:18:11 -306.764212 13.846967 BFGS: 173 17:18:11 -307.515325 14.036009 BFGS: 174 17:18:11 -308.275328 14.227537 BFGS: 175 17:18:11 -309.044380 14.421621 BFGS: 176 17:18:11 -309.822643 14.618323 BFGS: 177 17:18:11 -310.610277 14.817702 BFGS: 178 17:18:11 -311.407451 15.019820 BFGS: 179 17:18:12 -312.214620 15.243026 BFGS: 180 17:18:12 -313.031824 15.449556 BFGS: 181 17:18:12 -313.859388 15.659825 BFGS: 182 17:18:12 -314.697196 15.873582 BFGS: 183 17:18:12 -315.545433 16.090399 BFGS: 184 17:18:12 -316.404275 16.310346 BFGS: 185 17:18:12 -317.273907 16.533474 BFGS: 186 17:18:12 -318.154515 16.759845 BFGS: 187 17:18:12 -319.046941 17.009872 BFGS: 188 17:18:12 -319.950064 17.258306 BFGS: 189 17:18:12 -320.865241 17.486722 BFGS: 190 17:18:12 -321.793221 17.737743 BFGS: 191 17:18:12 -322.732686 17.972377 BFGS: 192 17:18:12 -323.684645 18.211382 BFGS: 193 17:18:12 -324.649832 18.458053 BFGS: 194 17:18:12 -325.629964 18.739262 BFGS: 195 17:18:12 -326.624436 19.006130 BFGS: 196 17:18:12 -327.633512 19.289391 BFGS: 197 17:18:12 -328.654841 19.565431 BFGS: 198 17:18:12 -329.690143 19.847241 BFGS: 199 17:18:12 -330.739278 20.134107 BFGS: 200 17:18:12 -331.802231 20.425179 BFGS: 201 17:18:12 -332.878451 20.717547 BFGS: 202 17:18:12 -333.968503 21.010234 BFGS: 203 17:18:12 -335.072281 21.303711 BFGS: 204 17:18:12 -336.189526 21.596065 BFGS: 205 17:18:12 -337.319350 21.913142 BFGS: 206 17:18:12 -338.456579 22.190090 BFGS: 207 17:18:12 -339.518245 22.229382 BFGS: 208 17:18:12 -340.571129 22.291389 BFGS: 209 17:18:12 -341.604247 22.358204 BFGS: 210 17:18:12 -342.621521 22.425762 BFGS: 211 17:18:13 -343.626943 22.498815 BFGS: 212 17:18:13 -344.623952 22.579813 BFGS: 213 17:18:13 -345.614971 22.670004 BFGS: 214 17:18:13 -346.601695 22.769853 BFGS: 215 17:18:13 -347.585375 22.877666 BFGS: 216 17:18:13 -348.567012 22.997295 BFGS: 217 17:18:13 -349.547413 23.148343 BFGS: 218 17:18:13 -350.523762 23.283654 BFGS: 219 17:18:13 -351.500432 23.429931 BFGS: 220 17:18:13 -352.476701 23.585710 BFGS: 221 17:18:13 -353.452789 23.743430 BFGS: 222 17:18:13 -354.427246 23.914841 BFGS: 223 17:18:13 -355.401354 24.095857 BFGS: 224 17:18:13 -356.374668 24.292266 BFGS: 225 17:18:13 -357.346219 24.487806 BFGS: 226 17:18:13 -358.317697 24.718720 BFGS: 227 17:18:13 -359.283730 24.931004 BFGS: 228 17:18:13 -360.250928 25.160199 BFGS: 229 17:18:13 -361.216241 25.386902 BFGS: 230 17:18:13 -362.182003 25.619903 BFGS: 231 17:18:13 -363.147084 25.879541 BFGS: 232 17:18:13 -364.107436 26.122449 BFGS: 233 17:18:13 -365.069654 26.370391 BFGS: 234 17:18:13 -366.030815 26.648725 BFGS: 235 17:18:13 -366.987075 26.932552 BFGS: 236 17:18:13 -367.944527 27.223380 BFGS: 237 17:18:13 -368.898591 27.483320 BFGS: 238 17:18:13 -369.860485 27.736908 BFGS: 239 17:18:13 -370.818061 28.016033 BFGS: 240 17:18:13 -371.774390 28.265073 BFGS: 241 17:18:13 -372.732949 28.506264 BFGS: 242 17:18:14 -373.690139 28.741105 BFGS: 243 17:18:14 -374.646463 28.965389 BFGS: 244 17:18:14 -375.601830 29.177655 BFGS: 245 17:18:14 -376.556540 29.375073 BFGS: 246 17:18:14 -377.508382 29.565775 BFGS: 247 17:18:14 -378.459207 29.738946 BFGS: 248 17:18:14 -379.409682 29.881622 BFGS: 249 17:18:14 -380.361892 29.989344 BFGS: 250 17:18:14 -381.321533 30.062274 BFGS: 251 17:18:14 -382.292504 30.099148 BFGS: 252 17:18:14 -383.278835 30.111424 BFGS: 253 17:18:14 -384.281683 30.056967 BFGS: 254 17:18:14 -385.309346 29.947627 BFGS: 255 17:18:14 -386.366691 29.799736 BFGS: 256 17:18:14 -387.456535 29.567497 BFGS: 257 17:18:14 -388.583275 29.263816 BFGS: 258 17:18:14 -389.749085 28.889995 BFGS: 259 17:18:14 -390.953196 28.446823 BFGS: 260 17:18:14 -392.192676 27.938736 BFGS: 261 17:18:14 -393.462668 27.369160 BFGS: 262 17:18:14 -394.757202 26.738730 BFGS: 263 17:18:14 -396.070564 26.074413 BFGS: 264 17:18:14 -397.395667 25.307619 BFGS: 265 17:18:14 -398.728433 24.464666 BFGS: 266 17:18:15 -400.062907 23.527158 BFGS: 267 17:18:15 -401.396284 22.489984 BFGS: 268 17:18:15 -402.725448 21.337856 BFGS: 269 17:18:15 -404.050073 20.086929 BFGS: 270 17:18:15 -405.368061 18.683420 BFGS: 271 17:18:15 -406.678802 17.119245 BFGS: 272 17:18:15 -407.983932 15.388177 BFGS: 273 17:18:15 -409.286453 13.508182 BFGS: 274 17:18:15 -410.588973 12.675891 BFGS: 275 17:18:15 -411.899960 12.314653 BFGS: 276 17:18:15 -413.228426 11.853580 BFGS: 277 17:18:15 -414.589587 11.260994 BFGS: 278 17:18:16 -416.006947 10.535947 BFGS: 279 17:18:16 -417.519496 10.820352 BFGS: 280 17:18:16 -419.196782 11.095464 BFGS: 281 17:18:16 -421.189233 11.247986 BFGS: 282 17:18:16 -422.837132 11.147092 BFGS: 283 17:18:16 -424.279553 10.852196 BFGS: 284 17:18:17 -425.403550 10.669900 BFGS: 285 17:18:17 -426.520200 10.532758 BFGS: 286 17:18:17 -427.624904 10.401303 BFGS: 287 17:18:17 -428.716810 10.280550 BFGS: 288 17:18:17 -429.796012 10.157946 BFGS: 289 17:18:18 -430.862425 10.032289 BFGS: 290 17:18:18 -431.916547 9.906367 BFGS: 291 17:18:19 -432.958078 9.776513 BFGS: 292 17:18:20 -433.986937 9.640981 BFGS: 293 17:18:21 -435.002810 9.499957 BFGS: 294 17:18:21 -436.005196 9.352355 BFGS: 295 17:18:21 -436.993621 9.203786 BFGS: 296 17:18:21 -437.967699 9.040395 BFGS: 297 17:18:21 -438.926167 8.868104 BFGS: 298 17:18:22 -439.868070 8.686037 BFGS: 299 17:18:22 -440.792728 8.497672 BFGS: 300 17:18:22 -441.698965 8.294439 BFGS: 301 17:18:22 -442.585880 8.089511 BFGS: 302 17:18:22 -443.452546 7.867752 BFGS: 303 17:18:23 -444.297320 7.627382 BFGS: 304 17:18:23 -445.118339 7.375528 BFGS: 305 17:18:23 -445.914315 7.106586 BFGS: 306 17:18:23 -446.684222 6.834306 BFGS: 307 17:18:23 -447.426589 6.535280 BFGS: 308 17:18:24 -448.139181 6.220580 BFGS: 309 17:18:24 -448.820420 5.893825 BFGS: 310 17:18:24 -449.469389 5.551198 BFGS: 311 17:18:24 -450.083372 5.184596 BFGS: 312 17:18:25 -450.661744 4.846937 BFGS: 313 17:18:25 -451.202324 5.005360 BFGS: 314 17:18:26 -451.703010 5.137352 BFGS: 315 17:18:26 -452.161884 5.249303 BFGS: 316 17:18:26 -452.576193 5.333633 BFGS: 317 17:18:26 -452.943913 5.389219 BFGS: 318 17:18:26 -453.263264 5.417636 BFGS: 319 17:18:26 -453.533641 5.400833 BFGS: 320 17:18:27 -453.752223 5.343722 BFGS: 321 17:18:27 -453.917408 5.220368 BFGS: 322 17:18:27 -454.027418 4.996336 BFGS: 323 17:18:27 -454.084403 4.612959 BFGS: 324 17:18:27 -454.104386 4.243817 BFGS: 325 17:18:27 -454.159247 2.898651 BFGS: 326 17:18:27 -454.211145 1.133582 BFGS: 327 17:18:27 -454.236691 0.190088 BFGS: 328 17:18:27 -454.240993 0.144803 BFGS: 329 17:18:27 -454.241377 0.121219 BFGS: 330 17:18:28 -454.241477 0.039744 BFGS: 331 17:18:28 -454.241512 0.029071 BFGS: 332 17:18:28 -454.241532 0.011493 BFGS: 333 17:18:28 -454.241534 0.002956 BFGS: 334 17:18:28 -454.241534 0.000164 BFGS: 335 17:18:28 -454.241534 0.000007 BFGS: 336 17:18:28 -454.241534 0.000001 BFGS: 337 17:18:28 -454.241534 0.000000 BFGS: 338 17:18:28 -454.241534 0.000000 BFGS: 339 17:18:29 -454.241534 0.000000 BFGS: 340 17:18:29 -454.241534 0.000000 Minimization converged after 340 steps. Maximum force component: 2.565595279830478e-09 eV/Angstrom Maximum stress component: 8.558000699528923e-11 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 = [[5.75481309e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.31742388e-33 5.00000000e-01] [2.11633251e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [3.49752723e-01 3.49752723e-01 0.00000000e+00] [6.50247277e-01 6.50247277e-01 9.88244638e-33] [6.50247277e-01 3.49752723e-01 5.00000000e-01] [3.49752723e-01 6.50247277e-01 5.00000000e-01] [1.21540862e-01 5.39081381e-33 2.50000000e-01] [8.78459138e-01 1.24403396e-33 2.50000000e-01] [3.85783333e-34 1.21540862e-01 7.50000000e-01] [1.70984616e-33 8.78459138e-01 7.50000000e-01] [8.78459138e-01 0.00000000e+00 7.50000000e-01] [1.21540862e-01 0.00000000e+00 7.50000000e-01] [1.98607592e-33 8.78459138e-01 2.50000000e-01] [1.01924532e-33 1.21540862e-01 2.50000000e-01] [1.15804764e-01 3.09014460e-01 5.31181493e-32] [8.84195236e-01 6.90985540e-01 1.82825258e-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 0.00000000e+00] [6.90985540e-01 8.84195236e-01 0.00000000e+00]] cellpar = Cell([[7.431038101722628, 1.0463618681619322e-34, 2.2035168871848795e-31], [9.836410292332318e-35, 7.4310381017226055, 5.975588331245843e-17], [-2.251977130040655e-32, 6.698241172635892e-17, 2.494514245571095]]) 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] [-1.06718500e-09 -1.06718500e-09 -8.58165191e-27] [ 1.06718500e-09 1.06718500e-09 8.58166728e-27] [ 1.06718500e-09 -1.06718500e-09 -8.58165959e-27] [-1.06718500e-09 1.06718500e-09 8.58165191e-27] [-8.20973037e-10 -4.68964435e-29 -2.43445929e-41] [ 8.20973037e-10 1.15600925e-44 2.43442158e-41] [-2.34482218e-29 -8.20973037e-10 -6.60176524e-27] [ 1.08671595e-44 8.20973037e-10 6.60176524e-27] [ 8.20973037e-10 1.15600925e-44 2.43442158e-41] [-8.20973037e-10 -4.68964435e-29 -2.43445929e-41] [-2.34482218e-29 8.20973037e-10 6.60176524e-27] [-4.68964435e-29 -8.20973037e-10 -6.55453744e-27] [ 2.56559528e-09 1.17766753e-09 9.46910120e-27] [-2.56559528e-09 -1.17766753e-09 -9.47008511e-27] [-1.17766753e-09 2.56559528e-09 2.06299710e-26] [ 1.17766753e-09 -2.56559528e-09 -2.06309549e-26] [-2.56559528e-09 1.17766753e-09 9.47008511e-27] [ 2.56559528e-09 -1.17766753e-09 -9.46910120e-27] [ 1.17766753e-09 2.56559528e-09 2.06309549e-26] [-1.17766753e-09 -2.56559528e-09 -2.06299710e-26]] stress = [-7.73407293e-12 -7.73407293e-12 -8.55800070e-11 8.72784533e-27 5.31955092e-33 -5.94761646e-49] energy per atom = -18.92673057977943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0