element(s): ['O', 'Ti'] AFLOW prototype label: AB3_hP24_149_acgi_3l Parameter names: ['a', 'c/a', 'z3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.245', '2.7803051', '0.66669015', '0.66681082', '0.3333806', '0.0032660684', '0.57847253', '0.99559119', '0.66604101', '0.75513374', '0.32894732', '0.99490721', '0.91137624'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0. ] [0. 0. 0.66669015] [0.66666667 0.33333333 0.66681082] [0.99673393 0.33011453 0.57847253] [0.33395899 0.32955018 0.75513374] [0.00509279 0.33404011 0.91137624]] spacegroup = 149 cell = [[5.245, 0, 0], [-2.6225, 4.5423032428494, 0], [0, 0, 14.5827]] ========================================= Step Time Energy fmax BFGS: 0 09:05:17 -27.661431 3.1801 BFGS: 1 09:05:17 -28.229647 3.1045 BFGS: 2 09:05:17 -28.858792 3.0196 BFGS: 3 09:05:17 -29.490392 2.9343 BFGS: 4 09:05:17 -30.124103 2.8499 BFGS: 5 09:05:17 -30.760050 2.7671 BFGS: 6 09:05:17 -31.398458 2.6863 BFGS: 7 09:05:17 -32.039267 2.6070 BFGS: 8 09:05:17 -32.681409 2.5276 BFGS: 9 09:05:17 -33.317438 2.4365 BFGS: 10 09:05:17 -33.921541 2.3504 BFGS: 11 09:05:17 -34.513892 2.2748 BFGS: 12 09:05:17 -35.102432 2.2093 BFGS: 13 09:05:17 -35.699947 2.1938 BFGS: 14 09:05:17 -36.319468 2.1753 BFGS: 15 09:05:17 -36.960553 2.1577 BFGS: 16 09:05:17 -37.627718 2.1674 BFGS: 17 09:05:17 -38.331848 2.2005 BFGS: 18 09:05:17 -39.079885 2.3408 BFGS: 19 09:05:17 -39.879747 2.4858 BFGS: 20 09:05:17 -40.732923 2.6572 BFGS: 21 09:05:17 -41.635419 2.8330 BFGS: 22 09:05:17 -42.591268 2.9810 BFGS: 23 09:05:17 -43.607105 3.1188 BFGS: 24 09:05:17 -44.690485 3.2513 BFGS: 25 09:05:17 -45.848879 3.3724 BFGS: 26 09:05:17 -47.085830 3.4680 BFGS: 27 09:05:17 -48.397517 3.5285 BFGS: 28 09:05:17 -49.768382 3.5466 BFGS: 29 09:05:17 -51.238658 3.5674 BFGS: 30 09:05:17 -52.736971 3.5313 BFGS: 31 09:05:17 -54.249379 3.4698 BFGS: 32 09:05:17 -55.765548 3.3715 BFGS: 33 09:05:17 -57.276963 3.2789 BFGS: 34 09:05:17 -58.775061 3.2504 BFGS: 35 09:05:17 -60.245102 3.1969 BFGS: 36 09:05:17 -61.662835 3.1170 BFGS: 37 09:05:17 -63.011597 3.0238 BFGS: 38 09:05:17 -64.285932 2.9292 BFGS: 39 09:05:17 -65.510044 2.8492 BFGS: 40 09:05:17 -66.689393 2.7921 BFGS: 41 09:05:17 -67.814883 2.7544 BFGS: 42 09:05:17 -68.886595 2.7024 BFGS: 43 09:05:17 -69.911936 2.7356 BFGS: 44 09:05:17 -70.898084 2.8148 BFGS: 45 09:05:18 -71.851349 2.8897 BFGS: 46 09:05:18 -72.774601 2.9630 BFGS: 47 09:05:18 -73.667256 3.0380 BFGS: 48 09:05:18 -74.524841 3.1161 BFGS: 49 09:05:18 -75.361135 3.1753 BFGS: 50 09:05:18 -76.181642 3.2207 BFGS: 51 09:05:18 -76.963770 3.2556 BFGS: 52 09:05:18 -77.706546 3.2898 BFGS: 53 09:05:18 -78.415404 3.3244 BFGS: 54 09:05:18 -79.095133 3.3614 BFGS: 55 09:05:18 -79.750495 3.4003 BFGS: 56 09:05:18 -80.385868 3.4405 BFGS: 57 09:05:18 -81.006536 3.4808 BFGS: 58 09:05:18 -81.617357 3.5212 BFGS: 59 09:05:18 -82.222197 3.5666 BFGS: 60 09:05:18 -82.822546 3.6119 BFGS: 61 09:05:18 -83.418465 3.6570 BFGS: 62 09:05:18 -84.009712 3.7010 BFGS: 63 09:05:18 -84.594667 3.7438 BFGS: 64 09:05:18 -85.171442 3.7912 BFGS: 65 09:05:18 -85.742553 3.8357 BFGS: 66 09:05:18 -86.309005 3.8761 BFGS: 67 09:05:18 -86.871796 3.9122 BFGS: 68 09:05:18 -87.432690 3.9431 BFGS: 69 09:05:18 -87.993526 3.9681 BFGS: 70 09:05:18 -88.556088 3.9853 BFGS: 71 09:05:18 -89.123151 3.9901 BFGS: 72 09:05:18 -89.698096 3.9857 BFGS: 73 09:05:18 -90.284270 3.9695 BFGS: 74 09:05:18 -90.885468 3.9488 BFGS: 75 09:05:18 -91.506134 3.9122 BFGS: 76 09:05:18 -92.159043 3.8515 BFGS: 77 09:05:18 -92.852366 3.8028 BFGS: 78 09:05:18 -93.589277 3.7963 BFGS: 79 09:05:18 -94.371471 3.7906 BFGS: 80 09:05:18 -95.192059 3.7779 BFGS: 81 09:05:18 -96.025985 3.7430 BFGS: 82 09:05:18 -96.846451 3.6722 BFGS: 83 09:05:18 -97.630991 3.6513 BFGS: 84 09:05:18 -98.419323 3.8585 BFGS: 85 09:05:18 -99.154192 3.6257 BFGS: 86 09:05:18 -99.887093 3.6734 BFGS: 87 09:05:18 -100.613314 3.6278 BFGS: 88 09:05:18 -101.301498 3.4651 BFGS: 89 09:05:18 -101.942101 3.4193 BFGS: 90 09:05:18 -102.524454 3.8547 BFGS: 91 09:05:18 -103.061052 3.9247 BFGS: 92 09:05:18 -103.586555 3.9904 BFGS: 93 09:05:18 -104.127742 4.1196 BFGS: 94 09:05:19 -105.396339 6.5614 BFGS: 95 09:05:19 -106.405069 4.3924 BFGS: 96 09:05:19 -106.991002 4.3477 BFGS: 97 09:05:19 -107.552136 4.4363 BFGS: 98 09:05:19 -108.108439 4.5436 BFGS: 99 09:05:19 -108.677629 4.6479 BFGS: 100 09:05:19 -109.267976 4.7619 BFGS: 101 09:05:19 -109.885954 4.8698 BFGS: 102 09:05:19 -110.536233 4.9673 BFGS: 103 09:05:19 -111.229195 5.0502 BFGS: 104 09:05:19 -112.015786 5.2323 BFGS: 105 09:05:19 -113.457852 6.0196 BFGS: 106 09:05:19 -115.495225 6.2942 BFGS: 107 09:05:19 -117.528111 6.4982 BFGS: 108 09:05:19 -119.582205 6.6381 BFGS: 109 09:05:19 -121.663199 6.6893 BFGS: 110 09:05:19 -123.728190 6.6362 BFGS: 111 09:05:19 -125.757647 6.4418 BFGS: 112 09:05:19 -127.707843 6.1341 BFGS: 113 09:05:19 -129.505675 5.8159 BFGS: 114 09:05:19 -131.194978 5.9832 BFGS: 115 09:05:19 -132.793814 6.1391 BFGS: 116 09:05:19 -134.344831 6.3187 BFGS: 117 09:05:19 -135.895176 6.5188 BFGS: 118 09:05:19 -137.480244 6.5787 BFGS: 119 09:05:19 -139.463699 8.5495 BFGS: 120 09:05:19 -141.353625 8.8274 BFGS: 121 09:05:19 -143.504562 8.7010 BFGS: 122 09:05:19 -145.651400 8.4508 BFGS: 123 09:05:19 -147.953491 8.0886 BFGS: 124 09:05:19 -150.455645 7.9646 BFGS: 125 09:05:19 -153.169537 8.0282 BFGS: 126 09:05:19 -155.750667 8.0860 BFGS: 127 09:05:19 -158.351954 8.1075 BFGS: 128 09:05:19 -160.868101 8.1122 BFGS: 129 09:05:19 -163.283941 8.1088 BFGS: 130 09:05:19 -165.582736 7.9764 BFGS: 131 09:05:19 -167.416805 7.4544 BFGS: 132 09:05:19 -168.961381 6.7978 BFGS: 133 09:05:20 -170.433669 6.0610 BFGS: 134 09:05:20 -171.860991 6.0531 BFGS: 135 09:05:20 -173.176469 7.8407 BFGS: 136 09:05:20 -174.292691 7.8975 BFGS: 137 09:05:20 -174.960372 7.2809 BFGS: 138 09:05:20 -175.526979 6.5380 BFGS: 139 09:05:20 -176.093955 4.6845 BFGS: 140 09:05:20 -176.705989 4.5400 BFGS: 141 09:05:20 -177.363195 4.8102 BFGS: 142 09:05:20 -178.055602 5.0756 BFGS: 143 09:05:20 -178.781626 5.3093 BFGS: 144 09:05:20 -179.517523 5.5240 BFGS: 145 09:05:20 -180.312090 5.7185 BFGS: 146 09:05:20 -181.141329 6.1252 BFGS: 147 09:05:20 -181.976405 7.0835 BFGS: 148 09:05:20 -182.809760 8.3804 BFGS: 149 09:05:20 -183.642594 10.0139 BFGS: 150 09:05:20 -184.234629 85.5887 BFGS: 151 09:05:20 -184.846361 773.6171 BFGS: 152 09:05:20 -185.356399 327.5294 BFGS: 153 09:05:20 -186.221724 143.8344 BFGS: 154 09:05:20 -186.777372 142.4197 BFGS: 155 09:05:20 -187.332545 134.7709 BFGS: 156 09:05:20 -187.885746 125.1240 BFGS: 157 09:05:20 -188.443997 116.0072 BFGS: 158 09:05:20 -189.020503 108.7742 BFGS: 159 09:05:20 -189.634880 103.9707 BFGS: 160 09:05:20 -190.310036 100.3365 BFGS: 161 09:05:20 -190.979224 105.2243 BFGS: 162 09:05:20 -191.416016 104.6761 BFGS: 163 09:05:20 -191.804612 87.1612 BFGS: 164 09:05:20 -192.180968 91.0139 BFGS: 165 09:05:20 -192.532343 75.1709 BFGS: 166 09:05:20 -192.878177 68.2635 BFGS: 167 09:05:20 -193.219660 53.5761 BFGS: 168 09:05:20 -193.699429 35.6320 BFGS: 169 09:05:20 -194.129924 22.0570 BFGS: 170 09:05:20 -194.333387 13.2962 BFGS: 171 09:05:20 -194.557973 15.9053 BFGS: 172 09:05:20 -194.797485 22.9201 BFGS: 173 09:05:21 -195.300394 40.0105 BFGS: 174 09:05:21 -195.777138 55.7840 BFGS: 175 09:05:21 -196.299621 70.0744 BFGS: 176 09:05:21 -197.047309 83.1158 BFGS: 177 09:05:21 -197.635122 95.8543 BFGS: 178 09:05:21 -198.023370 96.3342 BFGS: 179 09:05:21 -198.351111 93.5110 BFGS: 180 09:05:21 -198.670629 95.5590 BFGS: 181 09:05:21 -199.010483 101.2458 BFGS: 182 09:05:21 -199.314914 106.7221 BFGS: 183 09:05:21 -199.577610 110.1474 BFGS: 184 09:05:21 -199.808231 111.1176 BFGS: 185 09:05:21 -200.022948 111.3715 BFGS: 186 09:05:21 -200.230684 111.3829 BFGS: 187 09:05:21 -200.436948 111.3610 BFGS: 188 09:05:21 -200.636594 111.3755 BFGS: 189 09:05:21 -200.833582 111.1873 BFGS: 190 09:05:21 -201.029844 111.1819 BFGS: 191 09:05:21 -201.227102 111.2555 BFGS: 192 09:05:21 -201.424653 111.4765 BFGS: 193 09:05:21 -201.621514 111.7985 BFGS: 194 09:05:21 -201.814200 112.2136 BFGS: 195 09:05:21 -202.002317 112.6450 BFGS: 196 09:05:21 -202.183731 113.2535 BFGS: 197 09:05:21 -202.350445 114.2485 BFGS: 198 09:05:21 -202.507292 114.7484 BFGS: 199 09:05:21 -202.657606 114.7673 BFGS: 200 09:05:21 -202.804018 114.3745 BFGS: 201 09:05:21 -202.948155 113.7722 BFGS: 202 09:05:21 -203.094085 113.0359 BFGS: 203 09:05:21 -203.243176 112.2274 BFGS: 204 09:05:21 -203.396661 111.3704 BFGS: 205 09:05:21 -203.555301 110.4814 BFGS: 206 09:05:21 -203.719015 109.5732 BFGS: 207 09:05:21 -203.887889 108.6471 BFGS: 208 09:05:21 -204.061580 107.7047 BFGS: 209 09:05:21 -204.238890 106.6806 BFGS: 210 09:05:21 -204.424620 105.4679 BFGS: 211 09:05:21 -204.618345 104.1545 BFGS: 212 09:05:21 -204.819378 102.7626 BFGS: 213 09:05:21 -205.026949 101.2987 BFGS: 214 09:05:21 -205.240215 99.7616 BFGS: 215 09:05:21 -205.458712 98.1113 BFGS: 216 09:05:21 -205.682221 96.3399 BFGS: 217 09:05:21 -205.910130 94.4634 BFGS: 218 09:05:21 -206.134914 92.4781 BFGS: 219 09:05:21 -206.391821 88.4179 BFGS: 220 09:05:21 -206.679093 84.0547 BFGS: 221 09:05:21 -206.976159 79.9995 BFGS: 222 09:05:21 -207.294485 74.8170 BFGS: 223 09:05:21 -207.629217 69.3050 BFGS: 224 09:05:21 -207.973381 63.3662 BFGS: 225 09:05:21 -208.321116 57.0964 BFGS: 226 09:05:21 -208.668469 50.7197 BFGS: 227 09:05:21 -209.012597 44.6169 BFGS: 228 09:05:21 -209.352551 39.4625 BFGS: 229 09:05:21 -209.687314 35.4076 BFGS: 230 09:05:21 -210.015413 32.2602 BFGS: 231 09:05:21 -210.337687 35.6714 BFGS: 232 09:05:21 -210.658827 43.8058 BFGS: 233 09:05:21 -210.976522 58.9016 BFGS: 234 09:05:21 -211.299973 74.5576 BFGS: 235 09:05:21 -211.639884 101.6565 BFGS: 236 09:05:21 -211.994396 120.6907 BFGS: 237 09:05:21 -212.340852 190.1148 BFGS: 238 09:05:21 -210.560629 24869.3333 BFGS: 239 09:05:21 -211.226935 6023.5948 BFGS: 240 09:05:21 -212.137418 1346.0337 BFGS: 241 09:05:21 -212.536084 1349.9581 BFGS: 242 09:05:21 -212.896817 960.4744 BFGS: 243 09:05:21 -213.254259 916.6424 BFGS: 244 09:05:21 -213.606236 710.3808 BFGS: 245 09:05:21 -213.834884 1079.0326 BFGS: 246 09:05:21 -214.078507 1158.8427 BFGS: 247 09:05:21 -214.243458 1076.2279 BFGS: 248 09:05:21 -214.388408 987.7236 BFGS: 249 09:05:21 -214.520269 848.6392 BFGS: 250 09:05:21 -214.649773 674.3143 BFGS: 251 09:05:21 -214.784300 481.2089 BFGS: 252 09:05:21 -214.933127 273.2257 BFGS: 253 09:05:21 -215.104101 74.4575 BFGS: 254 09:05:21 -215.298892 173.5752 BFGS: 255 09:05:21 -215.496020 349.1591 BFGS: 256 09:05:21 -215.626249 468.4976 BFGS: 257 09:05:21 -215.723248 569.9955 BFGS: 258 09:05:21 -215.966348 703.3744 BFGS: 259 09:05:21 -216.177579 789.4275 BFGS: 260 09:05:21 -216.382974 764.7861 BFGS: 261 09:05:21 -216.652635 692.6826 BFGS: 262 09:05:21 -217.067212 611.6057 BFGS: 263 09:05:21 -217.697420 570.9318 BFGS: 264 09:05:21 -218.383093 581.2120 BFGS: 265 09:05:21 -219.087369 604.7157 BFGS: 266 09:05:21 -219.707491 615.9158 BFGS: 267 09:05:21 -220.295585 609.9409 BFGS: 268 09:05:21 -221.145357 591.3925 BFGS: 269 09:05:21 -221.960033 576.1603 BFGS: 270 09:05:21 -222.827248 561.8853 BFGS: 271 09:05:21 -223.684294 549.9306 BFGS: 272 09:05:22 -224.695443 535.7935 BFGS: 273 09:05:22 -226.186516 520.8222 BFGS: 274 09:05:22 -228.194240 522.4134 BFGS: 275 09:05:22 -230.801898 522.7535 BFGS: 276 09:05:22 -233.627690 520.2880 BFGS: 277 09:05:22 -236.590480 516.3801 BFGS: 278 09:05:22 -239.691891 511.4645 BFGS: 279 09:05:22 -242.916600 505.0367 BFGS: 280 09:05:22 -246.281401 498.1302 BFGS: 281 09:05:22 -249.795204 491.0657 BFGS: 282 09:05:22 -253.461984 483.8723 BFGS: 283 09:05:22 -257.253473 477.1861 BFGS: 284 09:05:22 -261.156742 471.3640 BFGS: 285 09:05:22 -265.165111 465.5626 BFGS: 286 09:05:22 -269.249887 459.7016 BFGS: 287 09:05:22 -273.363218 453.7710 BFGS: 288 09:05:22 -277.438042 447.8478 BFGS: 289 09:05:22 -281.447375 442.0365 BFGS: 290 09:05:22 -285.330707 435.6784 BFGS: 291 09:05:22 -289.040768 429.5520 BFGS: 292 09:05:22 -292.534584 422.8785 BFGS: 293 09:05:22 -295.805359 416.1858 BFGS: 294 09:05:22 -298.907704 408.7043 BFGS: 295 09:05:22 -301.760294 401.5642 BFGS: 296 09:05:22 -304.550778 393.7087 BFGS: 297 09:05:22 -307.123984 385.9693 BFGS: 298 09:05:22 -309.553069 378.2400 BFGS: 299 09:05:22 -311.296430 370.5105 BFGS: 300 09:05:22 -310.162139 362.7494 BFGS: 301 09:05:22 -312.070767 368.2661 BFGS: 302 09:05:22 -313.039763 364.4515 BFGS: 303 09:05:22 -310.818072 360.9080 BFGS: 304 09:05:22 -312.194665 361.5787 BFGS: 305 09:05:22 -310.992819 361.9248 BFGS: 306 09:05:22 -312.448116 358.4029 BFGS: 307 09:05:22 -308.983628 358.0871 BFGS: 308 09:05:22 -309.442282 353.0481 BFGS: 309 09:05:22 -312.042751 351.5979 BFGS: 310 09:05:22 -310.422467 347.6809 BFGS: 311 09:05:22 -309.918716 348.5336 BFGS: 312 09:05:22 -312.513734 350.3743 BFGS: 313 09:05:22 -311.804180 350.9176 BFGS: 314 09:05:22 -313.447460 348.1626 BFGS: 315 09:05:22 -313.608902 347.9275 BFGS: 316 09:05:22 -313.915596 345.5059 BFGS: 317 09:05:22 -314.133813 341.6828 BFGS: 318 09:05:22 -312.450087 339.2687 BFGS: 319 09:05:22 -311.668937 331.4628 BFGS: 320 09:05:22 -313.302498 336.3589 BFGS: 321 09:05:22 -314.080791 333.8498 BFGS: 322 09:05:22 -311.727509 326.9557 BFGS: 323 09:05:22 -313.167732 324.5839 BFGS: 324 09:05:22 -313.248679 320.9030 BFGS: 325 09:05:22 -313.962301 320.3655 BFGS: 326 09:05:22 -314.098319 319.0074 BFGS: 327 09:05:22 -314.229048 317.7669 BFGS: 328 09:05:22 -314.475952 311.1186 BFGS: 329 09:05:22 -314.661506 310.4625 BFGS: 330 09:05:22 -314.786212 304.9437 BFGS: 331 09:05:22 -314.940270 299.1297 BFGS: 332 09:05:22 -315.149148 279.9060 BFGS: 333 09:05:22 -315.209079 278.5225 BFGS: 334 09:05:22 -315.281499 271.9433 BFGS: 335 09:05:22 -315.434626 247.4969 BFGS: 336 09:05:22 -315.316621 225.4318 BFGS: 337 09:05:22 -315.371167 233.0637 BFGS: 338 09:05:22 -315.275978 246.5034 BFGS: 339 09:05:22 -314.789274 267.4155 BFGS: 340 09:05:22 -315.408474 255.3346 BFGS: 341 09:05:22 -315.468395 251.0268 BFGS: 342 09:05:22 -315.511330 255.0348 BFGS: 343 09:05:22 -315.479192 246.7873 BFGS: 344 09:05:22 -315.536372 247.4958 BFGS: 345 09:05:22 -315.495787 251.6988 BFGS: 346 09:05:22 -315.591160 248.5723 BFGS: 347 09:05:22 -315.612640 245.8420 BFGS: 348 09:05:22 -315.644879 240.7382 BFGS: 349 09:05:22 -315.711562 225.1882 BFGS: 350 09:05:22 -315.888468 174.3671 BFGS: 351 09:05:22 -315.924232 248.7368 BFGS: 352 09:05:22 -315.908424 518.2173 BFGS: 353 09:05:22 -316.003301 123.4071 BFGS: 354 09:05:22 -316.140884 129.9801 BFGS: 355 09:05:22 -315.649626 168.6129 BFGS: 356 09:05:22 -316.093880 132.7450 BFGS: 357 09:05:22 -316.148942 122.1685 BFGS: 358 09:05:22 -314.999370 862.3052 BFGS: 359 09:05:22 -314.909450 288.5816 BFGS: 360 09:05:22 -315.607832 505.0255 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BFGS: 8769 09:06:52 -315.667668 81.7353 BFGS: 8770 09:06:52 -315.670338 73.6887 BFGS: 8771 09:06:52 -315.673019 93.8000 BFGS: 8772 09:06:52 -315.673490 73.6654 BFGS: 8773 09:06:53 -315.674294 69.0712 BFGS: 8774 09:06:53 -315.686870 72.1252 BFGS: 8775 09:06:53 -315.697590 245.0396 BFGS: 8776 09:06:53 -315.669178 374.7661 BFGS: 8777 09:06:53 -315.576265 45.0057 BFGS: 8778 09:06:53 -315.618071 137.3455 BFGS: 8779 09:06:53 -315.609766 4220.5943 BFGS: 8780 09:06:53 -315.054681 1039.9137 BFGS: 8781 09:06:53 -312.968598 778.1229 BFGS: 8782 09:06:53 -313.787518 2976.5107 BFGS: 8783 09:06:53 -313.514674 1696.4506 BFGS: 8784 09:06:53 -315.137284 6936.6885 BFGS: 8785 09:06:53 -313.707730 1796.3203 BFGS: 8786 09:06:53 -313.903014 1907.3679 BFGS: 8787 09:06:53 -314.453405 1880.1251 BFGS: 8788 09:06:53 -312.403317 3716.8817 BFGS: 8789 09:06:53 -314.144366 4430.0582 BFGS: 8790 09:06:53 -311.708442 453.6039 BFGS: 8791 09:06:53 -312.168216 436.9178 BFGS: 8792 09:06:53 -311.814382 266.7166 BFGS: 8793 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43.9094 BFGS: 8818 09:06:53 -310.163400 73.2733 BFGS: 8819 09:06:53 -310.170368 81.1257 BFGS: 8820 09:06:53 -310.178375 82.5541 BFGS: 8821 09:06:53 -310.474354 123.5581 BFGS: 8822 09:06:53 -310.900972 162.0055 BFGS: 8823 09:06:53 -314.057513 138.3912 BFGS: 8824 09:06:53 -307.532877 348.4032 BFGS: 8825 09:06:53 -312.627158 419.7520 BFGS: 8826 09:06:53 -304.973475 38.3997 BFGS: 8827 09:06:53 -306.489036 39.3080 BFGS: 8828 09:06:53 -306.505948 239.3339 BFGS: 8829 09:06:53 -310.937933 45.8298 BFGS: 8830 09:06:53 -308.363447 174.8661 BFGS: 8831 09:06:53 -311.107875 52.6893 BFGS: 8832 09:06:53 -311.183464 57.2653 BFGS: 8833 09:06:53 -311.274030 66.7914 BFGS: 8834 09:06:53 -311.453753 74.6921 BFGS: 8835 09:06:53 -312.195914 95.4790 BFGS: 8836 09:06:53 -303.678928 47.4108 BFGS: 8837 09:06:53 -304.469937 47.3010 BFGS: 8838 09:06:53 -308.441860 145.3053 BFGS: 8839 09:06:53 -306.773161 24.0552 BFGS: 8840 09:06:53 -313.657580 56.5431 BFGS: 8841 09:06:53 -309.555728 98.1009 BFGS: 8842 09:06:53 -312.959289 257.5812 BFGS: 8843 09:06:53 -309.477888 154.8138 BFGS: 8844 09:06:53 -312.933999 124.1857 BFGS: 8845 09:06:53 -314.186658 353.0268 BFGS: 8846 09:06:53 -312.879191 61.7323 BFGS: 8847 09:06:53 -313.161887 57.2837 BFGS: 8848 09:06:53 -313.899683 98.2133 BFGS: 8849 09:06:53 -314.030083 93.8820 BFGS: 8850 09:06:53 -314.231275 95.6788 BFGS: 8851 09:06:53 -314.330454 98.7838 BFGS: 8852 09:06:53 -314.353989 101.1642 BFGS: 8853 09:06:53 -314.345804 116.2350 BFGS: 8854 09:06:53 -314.378042 102.8709 BFGS: 8855 09:06:53 -314.382214 104.5839 BFGS: 8856 09:06:53 -314.385689 107.6798 BFGS: 8857 09:06:53 -314.386765 107.5750 BFGS: 8858 09:06:53 -314.446303 103.3115 BFGS: 8859 09:06:53 -314.582093 95.9876 BFGS: 8860 09:06:53 -314.881810 81.5197 BFGS: 8861 09:06:53 -315.197416 69.3764 BFGS: 8862 09:06:53 -315.788908 53.3060 BFGS: 8863 09:06:53 -316.753772 24.9014 BFGS: 8864 09:06:53 -316.298388 57.1889 BFGS: 8865 09:06:53 -316.776925 37.2337 BFGS: 8866 09:06:53 -316.851294 42.3946 BFGS: 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113.2558 BFGS: 8917 09:06:54 -316.835868 55.8941 BFGS: 8918 09:06:54 -315.459310 83.5129 BFGS: 8919 09:06:54 -316.545917 40.2029 BFGS: 8920 09:06:54 -316.016220 107.7990 BFGS: 8921 09:06:54 -316.952314 160.9292 BFGS: 8922 09:06:54 -316.887676 79.3401 BFGS: 8923 09:06:54 -316.027807 108.9883 BFGS: 8924 09:06:54 -316.792070 43.3870 BFGS: 8925 09:06:54 -316.808265 41.1543 BFGS: 8926 09:06:54 -316.913321 170.1673 BFGS: 8927 09:06:54 -316.924216 72.6036 BFGS: 8928 09:06:54 -316.860268 34.1148 BFGS: 8929 09:06:54 -316.910476 52.3715 BFGS: 8930 09:06:54 -316.904513 63.3306 BFGS: 8931 09:06:54 -312.674379 362.0118 BFGS: 8932 09:06:54 -316.885297 51.0738 BFGS: 8933 09:06:54 -316.952581 70.9277 BFGS: 8934 09:06:54 -316.910174 72.9495 BFGS: 8935 09:06:54 -316.967049 88.7205 BFGS: 8936 09:06:54 -316.978232 45.8440 BFGS: 8937 09:06:54 -316.989242 22.1554 BFGS: 8938 09:06:54 -316.989828 13.9105 BFGS: 8939 09:06:54 -316.990165 13.1287 BFGS: 8940 09:06:54 -316.993973 31.2994 BFGS: 8941 09:06:54 -316.996725 27.4301 BFGS: 8942 09:06:54 -316.971278 550.9023 BFGS: 8943 09:06:54 -316.994956 63.1499 BFGS: 8944 09:06:54 -316.995229 11.0821 BFGS: 8945 09:06:54 -316.996791 21.6464 BFGS: 8946 09:06:54 -316.998193 58.2657 BFGS: 8947 09:06:54 -316.999942 43.0547 BFGS: 8948 09:06:54 -316.953681 381.9537 BFGS: 8949 09:06:54 -316.973123 373.1574 BFGS: 8950 09:06:54 -310.377292 58.0125 BFGS: 8951 09:06:54 -310.823194 76.5380 BFGS: 8952 09:06:54 -315.160662 117.5307 BFGS: 8953 09:06:54 -307.085400 73.6466 BFGS: 8954 09:06:54 -315.899384 100.8966 BFGS: 8955 09:06:54 -307.661204 28.9014 BFGS: 8956 09:06:54 -308.255667 29.9797 BFGS: 8957 09:06:54 -310.284201 134.0163 BFGS: 8958 09:06:54 -308.577323 30.9255 BFGS: 8959 09:06:54 -308.877733 31.9733 BFGS: 8960 09:06:54 -308.090240 158.0966 BFGS: 8961 09:06:54 -309.367261 34.4979 BFGS: 8962 09:06:54 -309.947002 44.3586 BFGS: 8963 09:06:54 -316.797685 38.9584 BFGS: 8964 09:06:54 -311.470944 102.9591 BFGS: 8965 09:06:54 -314.941389 123.4002 BFGS: 8966 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580.8455 BFGS: 9528 09:07:00 -310.705003 337.1690 BFGS: 9529 09:07:00 -311.432514 624.4869 BFGS: 9530 09:07:00 -311.723843 590.7427 BFGS: 9531 09:07:00 -314.823396 1088.0225 BFGS: 9532 09:07:00 -312.489965 1041.9617 BFGS: 9533 09:07:00 -314.783894 1488.3128 BFGS: 9534 09:07:00 -313.769096 862.7753 BFGS: 9535 09:07:00 -311.758299 796.4334 BFGS: 9536 09:07:00 -311.927221 860.0196 BFGS: 9537 09:07:00 -313.574090 1111.0998 BFGS: 9538 09:07:00 -312.937567 965.0736 BFGS: 9539 09:07:00 -314.552130 1097.7654 BFGS: 9540 09:07:00 -315.213160 984.0096 BFGS: 9541 09:07:00 -312.669305 820.3247 BFGS: 9542 09:07:00 -311.716990 873.7058 BFGS: 9543 09:07:00 -311.907439 982.4478 BFGS: 9544 09:07:00 -312.597930 901.2172 BFGS: 9545 09:07:00 -311.824261 822.6873 BFGS: 9546 09:07:00 -312.298734 939.2764 BFGS: 9547 09:07:00 -314.690794 1124.1552 BFGS: 9548 09:07:00 -311.111819 686.7328 BFGS: 9549 09:07:00 -311.822138 1063.6915 BFGS: 9550 09:07:00 -314.791998 804.9163 BFGS: 9551 09:07:00 -311.017572 571.2319 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348.3466 BFGS: 9748 09:07:01 -315.980967 155.7887 BFGS: 9749 09:07:01 -316.068658 800.2836 BFGS: 9750 09:07:01 -316.190075 1277.5005 BFGS: 9751 09:07:01 -316.136191 699.7719 BFGS: 9752 09:07:01 -316.201220 571.7546 BFGS: 9753 09:07:01 -316.297774 992.6320 BFGS: 9754 09:07:01 -316.693052 525.2676 BFGS: 9755 09:07:01 -314.921793 41.2330 BFGS: 9756 09:07:01 -316.524946 90.9344 BFGS: 9757 09:07:01 -316.192733 599.9764 BFGS: 9758 09:07:01 -317.052774 258.5089 BFGS: 9759 09:07:01 -314.328211 41.6315 BFGS: 9760 09:07:01 -316.619512 109.8134 BFGS: 9761 09:07:01 -316.828903 382.8088 BFGS: 9762 09:07:01 -313.984128 412.8973 BFGS: 9763 09:07:01 -316.387692 98.6980 BFGS: 9764 09:07:01 -316.399556 100.3861 BFGS: 9765 09:07:01 -315.398287 686.3658 BFGS: 9766 09:07:01 -311.792940 47.0474 BFGS: 9767 09:07:01 -314.783982 126.2428 BFGS: 9768 09:07:01 -316.587759 108.8795 BFGS: 9769 09:07:01 -316.438226 833.3340 BFGS: 9770 09:07:01 -316.699020 68.7215 BFGS: 9771 09:07:01 -316.700851 61.3612 BFGS: 9772 09:07:01 -316.701924 63.1165 BFGS: 9773 09:07:01 -316.702029 62.6264 BFGS: 9774 09:07:01 -316.702935 59.1505 BFGS: 9775 09:07:01 -316.703527 59.3933 BFGS: 9776 09:07:01 -316.704062 61.6763 BFGS: 9777 09:07:01 -316.704245 61.9048 BFGS: 9778 09:07:01 -316.704446 61.4169 BFGS: 9779 09:07:01 -316.704862 60.4001 BFGS: 9780 09:07:01 -316.705921 58.4439 BFGS: 9781 09:07:01 -316.708535 54.8612 BFGS: 9782 09:07:01 -316.714764 48.2810 BFGS: 9783 09:07:01 -316.728215 37.3074 BFGS: 9784 09:07:01 -316.752835 31.0680 BFGS: 9785 09:07:01 -316.775355 230.7792 BFGS: 9786 09:07:01 -315.874718 287.2499 BFGS: 9787 09:07:01 -316.775384 80.7640 BFGS: 9788 09:07:01 -316.795460 302.1504 BFGS: 9789 09:07:01 -316.821508 96.7647 BFGS: 9790 09:07:01 -316.796666 93.4091 BFGS: 9791 09:07:01 -316.831218 55.1279 BFGS: 9792 09:07:01 -316.832932 53.4997 BFGS: 9793 09:07:02 -316.833132 53.9310 BFGS: 9794 09:07:02 -316.833179 53.9942 BFGS: 9795 09:07:02 -316.833204 53.8167 BFGS: 9796 09:07:02 -316.833226 53.3315 BFGS: 9797 09:07:02 -316.833258 52.2078 BFGS: 9798 09:07:02 -316.833282 50.9630 BFGS: 9799 09:07:02 -316.833293 50.1828 BFGS: 9800 09:07:02 -316.833298 49.8428 BFGS: 9801 09:07:02 -316.833301 49.6809 BFGS: 9802 09:07:02 -316.833301 49.6211 BFGS: 9803 09:07:02 -316.833302 49.5739 BFGS: 9804 09:07:02 -316.833302 49.5703 BFGS: 9805 09:07:02 -316.833303 49.5346 BFGS: 9806 09:07:02 -316.833304 49.4940 BFGS: 9807 09:07:02 -316.833308 49.4271 BFGS: 9808 09:07:02 -316.833317 49.3340 BFGS: 9809 09:07:02 -316.833342 49.2133 BFGS: 9810 09:07:02 -316.833407 49.1053 BFGS: 9811 09:07:02 -316.833579 49.1629 BFGS: 9812 09:07:02 -316.834033 49.8780 BFGS: 9813 09:07:02 -316.835238 52.6138 BFGS: 9814 09:07:02 -316.838462 60.2609 BFGS: 9815 09:07:02 -316.847216 71.9490 BFGS: 9816 09:07:02 -316.867819 306.3672 BFGS: 9817 09:07:02 -316.913789 125.0544 BFGS: 9818 09:07:02 -316.961967 131.1243 BFGS: 9819 09:07:02 -314.310146 188.4910 BFGS: 9820 09:07:02 -315.709710 777.9996 BFGS: 9821 09:07:02 -315.271075 59.8622 BFGS: 9822 09:07:02 -316.980209 106.3112 BFGS: 9823 09:07:02 -317.074278 107.9300 BFGS: 9824 09:07:02 -317.005584 89.7342 BFGS: 9825 09:07:02 -317.028893 92.8159 BFGS: 9826 09:07:02 -314.742401 58.4247 BFGS: 9827 09:07:02 -315.223885 3026.1201 BFGS: 9828 09:07:02 -316.047389 53.3098 BFGS: 9829 09:07:02 -316.152591 55.9896 BFGS: 9830 09:07:02 -315.519253 108.3277 BFGS: 9831 09:07:02 -316.392105 322.4443 BFGS: 9832 09:07:02 -316.088331 450.4570 BFGS: 9833 09:07:02 -316.098654 265.7052 BFGS: 9834 09:07:02 -316.165481 326.3895 BFGS: 9835 09:07:02 -312.650387 947.2163 BFGS: 9836 09:07:02 -312.633613 209.3811 BFGS: 9837 09:07:02 -313.212195 281.3073 BFGS: 9838 09:07:02 -316.387911 257.9070 BFGS: 9839 09:07:02 -308.504116 209.3064 BFGS: 9840 09:07:02 -309.999399 278.5453 BFGS: 9841 09:07:02 -312.815433 1032.9541 BFGS: 9842 09:07:02 -312.726679 215.2895 BFGS: 9843 09:07:02 -313.253126 280.6137 BFGS: 9844 09:07:02 -316.226719 242.8466 BFGS: 9845 09:07:02 -313.798184 574.8988 BFGS: 9846 09:07:02 -313.991269 910.9514 BFGS: 9847 09:07:02 -314.084224 1156.8916 BFGS: 9848 09:07:02 -314.251807 2597.5562 BFGS: 9849 09:07:02 -314.874279 3069.4778 BFGS: 9850 09:07:02 -313.808009 351.2393 BFGS: 9851 09:07:02 -314.032305 369.0827 BFGS: 9852 09:07:02 -310.902337 185.5016 BFGS: 9853 09:07:02 -315.404320 617.4735 BFGS: 9854 09:07:02 -312.806943 326.8380 BFGS: 9855 09:07:02 -312.445353 424.2389 BFGS: 9856 09:07:02 -312.887374 366.7850 BFGS: 9857 09:07:02 -312.950738 348.2099 BFGS: 9858 09:07:02 -309.062308 2512.0618 BFGS: 9859 09:07:02 -311.156630 2638.3634 BFGS: 9860 09:07:02 -311.600352 1611.9948 BFGS: 9861 09:07:02 -311.875669 1789.7204 BFGS: 9862 09:07:02 -312.059526 1188.0651 BFGS: 9863 09:07:02 -312.403235 339.7391 BFGS: 9864 09:07:02 -313.801729 769.4824 BFGS: 9865 09:07:02 -310.806993 668.7761 BFGS: 9866 09:07:02 -312.470336 4359.0110 BFGS: 9867 09:07:02 -311.024245 1289.7307 BFGS: 9868 09:07:02 -311.498719 1537.3252 BFGS: 9869 09:07:02 -308.561203 1631.6774 BFGS: 9870 09:07:02 -313.960961 1482.4355 BFGS: 9871 09:07:02 -314.235792 1550.8648 BFGS: 9872 09:07:02 -311.857692 1901.7616 BFGS: 9873 09:07:02 -314.918235 274.7595 BFGS: 9874 09:07:02 -313.424415 3867.1881 BFGS: 9875 09:07:02 -314.253749 1272.8000 BFGS: 9876 09:07:02 -314.734468 737.0376 BFGS: 9877 09:07:02 -315.211371 860.9873 BFGS: 9878 09:07:02 -314.885333 694.0373 BFGS: 9879 09:07:02 -315.016949 697.0570 BFGS: 9880 09:07:02 -312.831900 953.5627 BFGS: 9881 09:07:02 -309.942376 242.3847 BFGS: 9882 09:07:02 -311.299117 1467.1135 BFGS: 9883 09:07:02 -313.676116 322.8041 BFGS: 9884 09:07:02 -315.184457 1006.6118 BFGS: 9885 09:07:02 -311.159579 1186.6343 BFGS: 9886 09:07:02 -312.043588 1444.4437 BFGS: 9887 09:07:02 -310.607394 948.8544 BFGS: 9888 09:07:02 -314.216477 1256.6272 BFGS: 9889 09:07:02 -309.512043 1243.4098 BFGS: 9890 09:07:02 -314.602162 799.7153 BFGS: 9891 09:07:02 -314.989888 947.3285 BFGS: 9892 09:07:02 -311.720326 1310.5378 BFGS: 9893 09:07:02 -312.158162 1158.5384 BFGS: 9894 09:07:02 -312.445742 1311.4241 BFGS: 9895 09:07:02 -312.473105 1299.5504 BFGS: 9896 09:07:02 -312.871178 1273.7690 BFGS: 9897 09:07:02 -313.558634 2683.8015 BFGS: 9898 09:07:02 -314.192331 1813.9706 BFGS: 9899 09:07:02 -314.592049 657.3228 BFGS: 9900 09:07:02 -314.648601 186.9255 BFGS: 9901 09:07:02 -314.676929 49.9023 BFGS: 9902 09:07:02 -314.844842 425.8596 BFGS: 9903 09:07:02 -310.925729 436.0244 BFGS: 9904 09:07:02 -311.912584 1119.8543 BFGS: 9905 09:07:02 -310.943970 842.8891 BFGS: 9906 09:07:02 -312.242493 4126.3361 BFGS: 9907 09:07:02 -312.564466 1612.5156 BFGS: 9908 09:07:02 -313.184731 1633.7805 BFGS: 9909 09:07:02 -309.354420 775.3910 BFGS: 9910 09:07:02 -314.684443 562.1341 BFGS: 9911 09:07:02 -314.714177 481.3123 BFGS: 9912 09:07:02 -315.057845 551.1290 BFGS: 9913 09:07:02 -310.414439 314.5860 BFGS: 9914 09:07:02 -313.100710 345.4085 BFGS: 9915 09:07:02 -313.101024 293.3809 BFGS: 9916 09:07:02 -313.104380 316.1392 BFGS: 9917 09:07:02 -313.109783 343.3019 BFGS: 9918 09:07:02 -313.123514 388.6604 BFGS: 9919 09:07:02 -313.160360 472.7448 BFGS: 9920 09:07:02 -313.255410 633.2690 BFGS: 9921 09:07:02 -313.496043 986.2290 BFGS: 9922 09:07:03 -312.588695 1429.7224 BFGS: 9923 09:07:03 -314.035622 406.5562 BFGS: 9924 09:07:03 -314.155300 217.0925 BFGS: 9925 09:07:03 -314.191867 210.6017 BFGS: 9926 09:07:03 -314.214292 230.9777 BFGS: 9927 09:07:03 -314.297578 389.7354 BFGS: 9928 09:07:03 -314.342070 233.6492 BFGS: 9929 09:07:03 -314.350739 235.1341 BFGS: 9930 09:07:03 -314.354738 224.5385 BFGS: 9931 09:07:03 -314.355426 223.5160 BFGS: 9932 09:07:03 -314.355745 223.4230 BFGS: 9933 09:07:03 -314.355827 223.5015 BFGS: 9934 09:07:03 -314.356247 223.9186 BFGS: 9935 09:07:03 -314.357074 224.8298 BFGS: 9936 09:07:03 -314.359079 226.9277 BFGS: 9937 09:07:03 -314.364054 231.9611 BFGS: 9938 09:07:03 -314.375970 244.7142 BFGS: 9939 09:07:03 -314.402600 278.6109 BFGS: 9940 09:07:03 -314.458342 349.6212 BFGS: 9941 09:07:03 -314.432199 3463.0466 BFGS: 9942 09:07:03 -314.483816 824.4677 BFGS: 9943 09:07:03 -314.484382 200.8483 BFGS: 9944 09:07:03 -314.525699 308.9389 BFGS: 9945 09:07:03 -314.685272 867.9479 BFGS: 9946 09:07:03 -314.248885 361.2615 BFGS: 9947 09:07:03 -311.942379 196.8299 BFGS: 9948 09:07:03 -313.503345 154.6686 BFGS: 9949 09:07:03 -310.946552 231.8950 BFGS: 9950 09:07:03 -314.426000 325.4345 BFGS: 9951 09:07:03 -313.559862 276.2942 BFGS: 9952 09:07:03 -314.589543 870.0514 BFGS: 9953 09:07:03 -314.825256 82.8479 BFGS: 9954 09:07:03 -310.484619 252.7809 BFGS: 9955 09:07:03 -315.001799 194.6834 BFGS: 9956 09:07:03 -311.363356 197.4527 BFGS: 9957 09:07:03 -313.515908 170.5649 BFGS: 9958 09:07:03 -311.251854 242.8099 BFGS: 9959 09:07:03 -314.658547 139.4494 BFGS: 9960 09:07:03 -314.417054 461.9816 BFGS: 9961 09:07:03 -314.689056 174.1188 BFGS: 9962 09:07:03 -314.701710 166.8817 BFGS: 9963 09:07:03 -314.707731 158.7723 BFGS: 9964 09:07:03 -314.709572 152.2034 BFGS: 9965 09:07:03 -314.710239 149.3443 BFGS: 9966 09:07:03 -314.711709 172.6354 BFGS: 9967 09:07:03 -314.711929 175.6260 BFGS: 9968 09:07:03 -314.712232 185.0814 BFGS: 9969 09:07:03 -314.712613 194.8240 BFGS: 9970 09:07:03 -314.713475 209.2938 BFGS: 9971 09:07:03 -314.715657 232.2576 BFGS: 9972 09:07:03 -314.721248 268.0756 BFGS: 9973 09:07:03 -314.736238 323.5291 BFGS: 9974 09:07:03 -314.799853 430.5983 BFGS: 9975 09:07:03 -310.518737 705.5638 BFGS: 9976 09:07:03 -310.096434 252.7734 BFGS: 9977 09:07:03 -310.562554 490.6515 BFGS: 9978 09:07:03 -313.135321 1773.9350 BFGS: 9979 09:07:03 -316.211278 136.3829 BFGS: 9980 09:07:03 -316.329053 117.0318 BFGS: 9981 09:07:03 -316.647348 66.1997 BFGS: 9982 09:07:03 -316.751514 49.8047 BFGS: 9983 09:07:03 -316.801667 40.1521 BFGS: 9984 09:07:03 -316.803148 37.8004 BFGS: 9985 09:07:03 -316.804779 38.8936 BFGS: 9986 09:07:03 -316.805889 39.1683 BFGS: 9987 09:07:03 -316.809851 48.5820 BFGS: 9988 09:07:03 -316.823029 41.9075 BFGS: 9989 09:07:03 -316.825354 42.4250 BFGS: 9990 09:07:03 -316.826153 42.6994 BFGS: 9991 09:07:03 -316.826562 42.6757 BFGS: 9992 09:07:03 -316.842906 61.7331 BFGS: 9993 09:07:03 -316.864290 66.4544 BFGS: 9994 09:07:03 -316.861591 223.4449 BFGS: 9995 09:07:03 -316.892461 69.8395 BFGS: 9996 09:07:03 -316.902517 29.0167 BFGS: 9997 09:07:03 -316.908656 108.9095 BFGS: 9998 09:07:03 -316.907276 263.0564 BFGS: 9999 09:07:03 -316.909832 83.3569 BFGS: 10000 09:07:03 -316.912196 63.5095 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 81.66414107454584 eV/Angstrom Maximum stress component: 0.015069429899876726 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 1.82632115e-26] [0.00000000e+00 3.40813425e-27 6.30452636e-01] [0.00000000e+00 3.20052248e-26 3.69547364e-01] [6.66666667e-01 3.33333333e-01 6.82444458e-01] [6.66666667e-01 3.33333333e-01 3.17555542e-01] [2.75686715e-04 2.72011916e-04 5.00395112e-01] [9.99727988e-01 3.67479981e-06 5.00395112e-01] [9.99996325e-01 9.99724313e-01 5.00395112e-01] [9.99727988e-01 9.99724313e-01 4.99604888e-01] [9.99996325e-01 2.72011916e-04 4.99604888e-01] [2.75686715e-04 3.67479981e-06 4.99604888e-01] [6.66278565e-01 3.33290353e-01 8.13359217e-01] [6.66709647e-01 3.32988212e-01 8.13359217e-01] [6.67011788e-01 3.33721435e-01 8.13359217e-01] [6.66709647e-01 3.33721435e-01 1.86640783e-01] [6.67011788e-01 3.33290353e-01 1.86640783e-01] [6.66278565e-01 3.32988212e-01 1.86640783e-01] [6.66665439e-01 3.33310911e-01 8.12409778e-01] [6.66689089e-01 3.33354527e-01 8.12409778e-01] [6.66645473e-01 3.33334561e-01 8.12409778e-01] [6.66689089e-01 3.33334561e-01 1.87590222e-01] [6.66645473e-01 3.33310911e-01 1.87590222e-01] [6.66665439e-01 3.33354527e-01 1.87590222e-01]] cellpar = Cell([[4.0757507677294145, 2.4367087579614443e-17, 3.825527843931763e-33], [-2.0378753838647072, 3.529703704347603, 7.654628286974277e-33], [-7.429450032065945e-36, -3.872038017982235e-34, 18.794393273632174]]) forces = [[-3.12576143e-65 -1.62906636e-63 7.90728645e-29] [ 3.12576143e-65 1.62906636e-63 -7.90728645e-29] [ 5.77173694e-37 3.00808065e-35 -1.46008511e+00] [ 2.19491017e-27 -3.00808065e-35 1.46008511e+00] [-3.94210574e-37 -2.05452398e-35 9.97240512e-01] [ 3.94210574e-37 2.05452398e-35 -9.97240512e-01] [-1.77132231e+01 -2.75146274e+01 -4.79159683e-01] [ 3.26849779e+01 -1.58278744e+00 -4.79159683e-01] [-1.49717548e+01 2.90974149e+01 -4.79159683e-01] [ 1.49717548e+01 2.90974149e+01 4.79159683e-01] [ 1.77132231e+01 -2.75146274e+01 4.79159683e-01] [-3.26849779e+01 -1.58278744e+00 4.79159683e-01] [ 1.22662593e+01 1.12301833e+01 -2.24561651e+00] [-1.58587536e+01 5.00780049e+00 -2.24561651e+00] [ 3.59249438e+00 -1.62379838e+01 -2.24561651e+00] [-3.59249438e+00 -1.62379838e+01 2.24561651e+00] [-1.22662593e+01 1.12301833e+01 2.24561651e+00] [ 1.58587536e+01 5.00780049e+00 2.24561651e+00] [ 7.07244973e+01 4.08298595e+01 1.96445945e+00] [-7.07219442e+01 4.08342816e+01 1.96445945e+00] [-2.55313119e-03 -8.16641411e+01 1.96445945e+00] [ 2.55313119e-03 -8.16641411e+01 -1.96445945e+00] [-7.07244973e+01 4.08298595e+01 -1.96445945e+00] [ 7.07219442e+01 4.08342816e+01 -1.96445945e+00]] stress = [-6.10010068e-03 -6.10010068e-03 -1.50694299e-02 2.59772126e-28 1.57185360e-37 -7.58692571e-19] energy per atom = -13.204674821753384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0