element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_mC68_12_11i_6i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2415', '0.37696626', '2.274491', '113.7336', '0.075664135', '0.96858081', '0.34532764', '0.12387618', '0.50480131', '0.29806326', '0.49177878', '0.44522583', '0.80298895', '0.48216759', '0.77351832', '0.61699666', '0.07417085', '0.65196614', '0.78639859', '0.72631965', '0.88954321', '0.85570463', '0.10254777', '0.78603577', '0.32384031', '0.93421848', '0.10194622', '0.88606025', '0.94467547', '0.70163366', '0.6164131', '0.64612053', '0.6652839', '0.52451857', '0.30457756', '0.20494614', '0.13131574', '0.059847637'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.07566413 0. 0.96858081] [0.34532764 0. 0.12387618] [0.50480131 0. 0.29806326] [0.49177878 0. 0.44522583] [0.80298895 0. 0.48216759] [0.77351832 0. 0.61699666] [0.07417085 0. 0.65196614] [0.78639859 0. 0.72631965] [0.88954321 0. 0.85570463] [0.10254777 0. 0.78603577] [0.32384031 0. 0.93421848] [0.10194622 0. 0.88606025] [0.94467547 0. 0.70163366] [0.6164131 0. 0.64612053] [0.6652839 0. 0.52451857] [0.30457756 0. 0.20494614] [0.13131574 0. 0.05984764]] spacegroup = 12 cell = [[10.2415, 0, 0], [0, 3.8607, 0], [-9.3755586351935, 0, 21.324133134035]] ========================================= Step Time Energy fmax BFGS: 0 14:15:49 -214.594767 65.9774 BFGS: 1 14:15:49 -258.291468 36.7955 BFGS: 2 14:15:49 -277.658038 36.8620 BFGS: 3 14:15:49 -290.837861 36.0679 BFGS: 4 14:15:49 -301.228714 35.0066 BFGS: 5 14:15:49 -311.163209 33.7364 BFGS: 6 14:15:50 -321.333794 32.3440 BFGS: 7 14:15:50 -332.044095 30.8573 BFGS: 8 14:15:50 -343.278083 29.3429 BFGS: 9 14:15:50 -354.925227 27.7367 BFGS: 10 14:15:50 -366.658269 26.0263 BFGS: 11 14:15:51 -378.387973 24.5331 BFGS: 12 14:15:51 -389.824634 22.9676 BFGS: 13 14:15:51 -400.953296 21.4628 BFGS: 14 14:15:51 -411.312192 20.1358 BFGS: 15 14:15:52 -421.232528 19.1235 BFGS: 16 14:15:52 -430.874304 18.0460 BFGS: 17 14:15:52 -439.867084 17.0423 BFGS: 18 14:15:52 -448.216857 16.0113 BFGS: 19 14:15:53 -456.186924 15.0344 BFGS: 20 14:15:53 -463.813601 14.0170 BFGS: 21 14:15:54 -470.869295 13.0525 BFGS: 22 14:15:54 -477.584340 12.1171 BFGS: 23 14:15:55 -484.111271 11.1588 BFGS: 24 14:15:56 -490.321390 10.3917 BFGS: 25 14:15:56 -496.518978 9.7600 BFGS: 26 14:15:57 -502.807868 10.1371 BFGS: 27 14:15:57 -509.298100 10.7568 BFGS: 28 14:15:58 -515.492650 11.5192 BFGS: 29 14:15:58 -520.049767 11.7045 BFGS: 30 14:15:59 -526.867585 12.4698 BFGS: 31 14:15:59 -533.822778 10.4560 BFGS: 32 14:15:59 -538.633788 5.3595 BFGS: 33 14:15:59 -542.237931 5.5310 BFGS: 34 14:16:00 -545.868660 7.8819 BFGS: 35 14:16:00 -549.479451 9.0731 BFGS: 36 14:16:00 -552.806408 8.8447 BFGS: 37 14:16:01 -555.915506 8.4339 BFGS: 38 14:16:01 -558.835155 7.2465 BFGS: 39 14:16:01 -561.517397 6.2440 BFGS: 40 14:16:02 -563.973131 4.8620 BFGS: 41 14:16:02 -566.163479 4.1201 BFGS: 42 14:16:03 -568.118958 4.1897 BFGS: 43 14:16:03 -570.073525 4.3429 BFGS: 44 14:16:04 -571.939082 4.6558 BFGS: 45 14:16:04 -573.808731 5.5864 BFGS: 46 14:16:05 -575.760792 6.6586 BFGS: 47 14:16:05 -577.842754 7.7661 BFGS: 48 14:16:06 -580.056485 8.6417 BFGS: 49 14:16:06 -582.306979 8.7724 BFGS: 50 14:16:06 -584.399820 7.4912 BFGS: 51 14:16:07 -586.282958 6.5836 BFGS: 52 14:16:07 -588.055431 7.5406 BFGS: 53 14:16:08 -589.901478 8.0710 BFGS: 54 14:16:08 -591.824725 14.4852 BFGS: 55 14:16:08 -593.754637 21.0461 BFGS: 56 14:16:09 -595.649682 27.2669 BFGS: 57 14:16:09 -597.616685 31.7322 BFGS: 58 14:16:10 -599.986977 31.3336 BFGS: 59 14:16:10 -602.486226 28.6367 BFGS: 60 14:16:11 -605.150570 26.6506 BFGS: 61 14:16:11 -607.449863 22.6259 BFGS: 62 14:16:12 -611.973854 20.0632 BFGS: 63 14:16:12 -615.708835 15.0120 BFGS: 64 14:16:12 -621.410121 15.8812 BFGS: 65 14:16:13 -625.475017 15.2640 BFGS: 66 14:16:13 -628.092401 15.8412 BFGS: 67 14:16:14 -631.628374 10.4074 BFGS: 68 14:16:14 -634.593403 10.2466 BFGS: 69 14:16:15 -638.665025 8.5689 BFGS: 70 14:16:15 -641.607128 7.7437 BFGS: 71 14:16:16 -644.830746 8.7714 BFGS: 72 14:16:17 -647.481860 12.8112 BFGS: 73 14:16:17 -651.427302 12.5944 BFGS: 74 14:16:18 -655.181440 14.2722 BFGS: 75 14:16:18 -658.431514 14.7674 BFGS: 76 14:16:19 -661.852475 13.2014 BFGS: 77 14:16:20 -664.762061 10.9065 BFGS: 78 14:16:20 -667.321489 8.4555 BFGS: 79 14:16:21 -669.350857 8.7706 BFGS: 80 14:16:21 -671.533862 9.3709 BFGS: 81 14:16:22 -674.054019 10.5807 BFGS: 82 14:16:22 -676.707367 13.1286 BFGS: 83 14:16:23 -679.130545 15.4802 BFGS: 84 14:16:24 -680.864162 14.7916 BFGS: 85 14:16:24 -682.289182 14.6594 BFGS: 86 14:16:25 -683.646294 13.3653 BFGS: 87 14:16:25 -685.025676 12.5676 BFGS: 88 14:16:26 -686.357220 11.1170 BFGS: 89 14:16:26 -687.716693 10.7317 BFGS: 90 14:16:27 -689.019127 9.9898 BFGS: 91 14:16:27 -690.316082 9.3490 BFGS: 92 14:16:27 -691.563941 8.5368 BFGS: 93 14:16:28 -692.782294 7.8004 BFGS: 94 14:16:28 -693.954299 7.4793 BFGS: 95 14:16:29 -695.091289 7.4611 BFGS: 96 14:16:29 -696.188698 7.4434 BFGS: 97 14:16:30 -697.255004 7.4247 BFGS: 98 14:16:30 -698.289568 7.4060 BFGS: 99 14:16:31 -699.298473 7.3862 BFGS: 100 14:16:32 -700.284111 7.3765 BFGS: 101 14:16:32 -701.251497 7.3506 BFGS: 102 14:16:33 -702.202765 7.3203 BFGS: 103 14:16:33 -703.141509 7.2962 BFGS: 104 14:16:34 -704.070037 7.2753 BFGS: 105 14:16:34 -704.990944 7.2515 BFGS: 106 14:16:34 -705.908193 7.2269 BFGS: 107 14:16:35 -706.824057 7.2030 BFGS: 108 14:16:36 -707.739691 7.1798 BFGS: 109 14:16:36 -708.656234 7.1567 BFGS: 110 14:16:37 -709.541629 7.1111 BFGS: 111 14:16:37 -710.488041 7.0862 BFGS: 112 14:16:38 -711.456529 7.0500 BFGS: 113 14:16:38 -712.446423 7.0084 BFGS: 114 14:16:39 -713.426622 6.9576 BFGS: 115 14:16:39 -714.391978 6.8956 BFGS: 116 14:16:40 -715.327335 6.8324 BFGS: 117 14:16:40 -716.240897 6.7578 BFGS: 118 14:16:40 -717.128074 6.6846 BFGS: 119 14:16:41 -717.999280 6.6051 BFGS: 120 14:16:42 -718.848017 6.7682 BFGS: 121 14:16:42 -719.684601 6.9862 BFGS: 122 14:16:43 -720.502216 7.1866 BFGS: 123 14:16:44 -721.311662 7.3746 BFGS: 124 14:16:44 -722.104575 7.5562 BFGS: 125 14:16:45 -722.893083 7.7192 BFGS: 126 14:16:45 -723.667688 7.8879 BFGS: 127 14:16:46 -724.441511 8.0326 BFGS: 128 14:16:46 -725.205437 8.1918 BFGS: 129 14:16:47 -725.972617 8.3335 BFGS: 130 14:16:48 -726.734869 8.4874 BFGS: 131 14:16:48 -727.503266 8.6224 BFGS: 132 14:16:49 -728.270423 8.7708 BFGS: 133 14:16:49 -729.045151 8.9072 BFGS: 134 14:16:49 -729.823080 9.0511 BFGS: 135 14:16:50 -730.610142 9.1872 BFGS: 136 14:16:50 -731.400933 9.3264 BFGS: 137 14:16:50 -732.199311 9.4595 BFGS: 138 14:16:51 -733.000556 9.5906 BFGS: 139 14:16:51 -733.808195 9.7139 BFGS: 140 14:16:52 -734.619544 9.8400 BFGS: 141 14:16:52 -735.435986 9.9404 BFGS: 142 14:16:53 -736.262360 10.0191 BFGS: 143 14:16:53 -737.107366 10.0724 BFGS: 144 14:16:54 -737.962811 10.0939 BFGS: 145 14:16:54 -738.826820 10.0942 BFGS: 146 14:16:55 -739.695109 10.0587 BFGS: 147 14:16:55 -740.569740 9.9993 BFGS: 148 14:16:56 -741.445891 9.9009 BFGS: 149 14:16:56 -742.336600 9.7872 BFGS: 150 14:16:57 -743.229422 9.6322 BFGS: 151 14:16:57 -744.143745 9.4617 BFGS: 152 14:16:57 -745.067599 9.2523 BFGS: 153 14:16:58 -746.011883 9.0238 BFGS: 154 14:16:58 -746.952857 8.7572 BFGS: 155 14:16:58 -747.905137 8.4746 BFGS: 156 14:16:59 -748.857756 8.1592 BFGS: 157 14:16:59 -749.821008 7.8260 BFGS: 158 14:16:59 -750.789372 7.6087 BFGS: 159 14:17:00 -751.769223 7.6298 BFGS: 160 14:17:00 -752.760557 7.6351 BFGS: 161 14:17:01 -753.769330 7.6292 BFGS: 162 14:17:02 -754.795040 7.6168 BFGS: 163 14:17:02 -755.843842 7.7399 BFGS: 164 14:17:03 -756.914096 7.9101 BFGS: 165 14:17:03 -758.011310 8.0901 BFGS: 166 14:17:04 -759.133123 8.2665 BFGS: 167 14:17:04 -760.234693 8.4487 BFGS: 168 14:17:05 -761.315615 8.6206 BFGS: 169 14:17:05 -762.379417 8.8008 BFGS: 170 14:17:06 -763.429781 8.9716 BFGS: 171 14:17:06 -764.475496 9.1480 BFGS: 172 14:17:07 -765.517424 9.3107 BFGS: 173 14:17:07 -766.560678 9.4863 BFGS: 174 14:17:07 -767.607655 9.6433 BFGS: 175 14:17:08 -768.661277 9.8137 BFGS: 176 14:17:08 -769.719124 9.9588 BFGS: 177 14:17:09 -770.793351 10.1307 BFGS: 178 14:17:09 -771.873980 10.2660 BFGS: 179 14:17:10 -772.970742 10.4373 BFGS: 180 14:17:11 -774.069004 10.5916 BFGS: 181 14:17:11 -775.177231 11.0197 BFGS: 182 14:17:11 -776.283899 11.4354 BFGS: 183 14:17:12 -777.393207 11.8344 BFGS: 184 14:17:12 -778.489222 12.2092 BFGS: 185 14:17:13 -779.577733 12.5581 BFGS: 186 14:17:13 -780.651401 12.8793 BFGS: 187 14:17:14 -781.706531 13.1657 BFGS: 188 14:17:14 -782.747933 13.4245 BFGS: 189 14:17:14 -783.779879 13.6542 BFGS: 190 14:17:14 -784.805488 13.8562 BFGS: 191 14:17:15 -785.841340 14.0458 BFGS: 192 14:17:15 -786.881573 14.2210 BFGS: 193 14:17:16 -787.933600 14.3812 BFGS: 194 14:17:17 -788.994665 14.5282 BFGS: 195 14:17:17 -790.075606 14.6633 BFGS: 196 14:17:17 -791.170976 14.7861 BFGS: 197 14:17:18 -792.290742 14.8985 BFGS: 198 14:17:18 -793.436541 15.0015 BFGS: 199 14:17:19 -794.621467 15.0987 BFGS: 200 14:17:19 -795.828951 15.1777 BFGS: 201 14:17:20 -797.174845 15.3137 BFGS: 202 14:17:20 -798.496758 15.4107 BFGS: 203 14:17:21 -799.830461 15.3245 BFGS: 204 14:17:21 -801.376233 15.6399 BFGS: 205 14:17:21 -802.878759 15.8548 BFGS: 206 14:17:22 -804.385851 16.1035 BFGS: 207 14:17:22 -805.900187 17.0786 BFGS: 208 14:17:23 -807.419734 18.0370 BFGS: 209 14:17:23 -808.936916 18.9385 BFGS: 210 14:17:23 -810.441909 19.7099 BFGS: 211 14:17:24 -811.921334 20.2925 BFGS: 212 14:17:24 -813.354169 20.5995 BFGS: 213 14:17:25 -814.734832 20.6275 BFGS: 214 14:17:25 -816.061166 20.3750 BFGS: 215 14:17:26 -817.349637 19.9388 BFGS: 216 14:17:26 -818.625253 19.3537 BFGS: 217 14:17:27 -819.928880 18.7540 BFGS: 218 14:17:27 -821.303162 19.1103 BFGS: 219 14:17:27 -822.564897 19.5410 BFGS: 220 14:17:27 -823.772084 19.9051 BFGS: 221 14:17:28 -824.941534 20.2434 BFGS: 222 14:17:28 -826.108694 20.5515 BFGS: 223 14:17:29 -827.267553 20.8406 BFGS: 224 14:17:29 -828.443931 21.0930 BFGS: 225 14:17:29 -829.619354 21.3035 BFGS: 226 14:17:30 -830.817308 21.4464 BFGS: 227 14:17:31 -832.008215 21.5149 BFGS: 228 14:17:31 -833.218867 21.4917 BFGS: 229 14:17:31 -834.414691 21.3993 BFGS: 230 14:17:32 -835.638042 21.2179 BFGS: 231 14:17:32 -836.832081 21.0026 BFGS: 232 14:17:33 -838.091424 20.6788 BFGS: 233 14:17:33 -839.292417 20.3652 BFGS: 234 14:17:34 -840.663253 19.8420 BFGS: 235 14:17:34 -841.909460 19.4005 BFGS: 236 14:17:35 -843.466915 18.4872 BFGS: 237 14:17:36 -844.789820 17.7959 BFGS: 238 14:17:36 -846.274134 16.7739 BFGS: 239 14:17:37 -847.571042 15.9844 BFGS: 240 14:17:38 -848.899479 15.0613 BFGS: 241 14:17:38 -850.107465 14.3454 BFGS: 242 14:17:38 -851.312163 14.0577 BFGS: 243 14:17:39 -852.440203 14.1784 BFGS: 244 14:17:39 -853.569048 14.3004 BFGS: 245 14:17:40 -854.647054 14.3476 BFGS: 246 14:17:41 -855.736771 14.4026 BFGS: 247 14:17:41 -856.785917 14.3898 BFGS: 248 14:17:42 -857.860229 14.3947 BFGS: 249 14:17:42 -858.895987 14.3357 BFGS: 250 14:17:43 -859.969664 14.3055 BFGS: 251 14:17:43 -861.001817 14.2026 BFGS: 252 14:17:44 -862.084566 14.1437 BFGS: 253 14:17:44 -863.117228 14.0060 BFGS: 254 14:17:45 -864.207021 13.9224 BFGS: 255 14:17:45 -865.240831 13.7639 BFGS: 256 14:17:46 -866.325209 13.6657 BFGS: 257 14:17:46 -867.352854 13.5048 BFGS: 258 14:17:46 -868.417061 13.3991 BFGS: 259 14:17:47 -869.427966 13.2558 BFGS: 260 14:17:47 -870.458837 13.1590 BFGS: 261 14:17:48 -871.440710 13.0270 BFGS: 262 14:17:48 -872.432419 12.9457 BFGS: 263 14:17:48 -873.380229 12.8361 BFGS: 264 14:17:49 -874.330301 12.7734 BFGS: 265 14:17:49 -875.243326 12.6845 BFGS: 266 14:17:49 -876.155868 12.6388 BFGS: 267 14:17:50 -877.036684 12.5687 BFGS: 268 14:17:50 -877.915951 12.5382 BFGS: 269 14:17:50 -878.767744 12.4820 BFGS: 270 14:17:51 -879.619152 12.4694 BFGS: 271 14:17:51 -880.448028 12.4252 BFGS: 272 14:17:52 -881.276890 12.4153 BFGS: 273 14:17:52 -882.087272 12.3773 BFGS: 274 14:17:52 -882.897341 12.3740 BFGS: 275 14:17:52 -883.690741 12.3478 BFGS: 276 14:17:52 -884.484843 12.3501 BFGS: 277 14:17:52 -885.265088 12.3170 BFGS: 278 14:17:53 -886.043248 12.3193 BFGS: 279 14:17:53 -886.809627 12.2873 BFGS: 280 14:17:53 -887.571135 12.2899 BFGS: 281 14:17:53 -888.320884 12.2471 BFGS: 282 14:17:53 -889.062527 12.2443 BFGS: 283 14:17:53 -889.791798 12.1989 BFGS: 284 14:17:54 -890.508672 12.1876 BFGS: 285 14:17:54 -891.214524 12.1374 BFGS: 286 14:17:54 -891.906156 12.1161 BFGS: 287 14:17:54 -892.587392 12.0591 BFGS: 288 14:17:55 -893.254971 12.0308 BFGS: 289 14:17:55 -893.914284 11.9604 BFGS: 290 14:17:55 -894.562819 11.9130 BFGS: 291 14:17:56 -895.206315 11.8318 BFGS: 292 14:17:56 -895.842158 11.7645 BFGS: 293 14:17:57 -896.476160 11.6712 BFGS: 294 14:17:57 -897.105333 11.5863 BFGS: 295 14:17:57 -897.733218 11.4823 BFGS: 296 14:17:58 -898.359746 11.3765 BFGS: 297 14:17:58 -898.986088 11.3566 BFGS: 298 14:17:58 -899.611647 11.3727 BFGS: 299 14:17:59 -900.237993 11.3858 BFGS: 300 14:17:59 -900.863723 11.3900 BFGS: 301 14:18:00 -901.489934 11.3903 BFGS: 302 14:18:00 -902.115245 11.3816 BFGS: 303 14:18:00 -902.740730 11.3681 BFGS: 304 14:18:01 -903.364692 11.3465 BFGS: 305 14:18:01 -903.987837 11.3215 BFGS: 306 14:18:01 -904.609637 11.2880 BFGS: 307 14:18:02 -905.230419 11.2531 BFGS: 308 14:18:02 -905.849403 11.2112 BFGS: 309 14:18:02 -906.466609 11.1706 BFGS: 310 14:18:02 -907.081665 11.1244 BFGS: 311 14:18:03 -907.694127 11.0813 BFGS: 312 14:18:03 -908.303927 11.0330 BFGS: 313 14:18:03 -908.910718 10.9882 BFGS: 314 14:18:04 -909.514951 10.9375 BFGS: 315 14:18:04 -910.115213 10.8916 BFGS: 316 14:18:04 -910.713807 10.8369 BFGS: 317 14:18:05 -911.307424 10.7904 BFGS: 318 14:18:05 -911.899107 10.7363 BFGS: 319 14:18:05 -912.485619 10.6876 BFGS: 320 14:18:05 -913.070152 10.6295 BFGS: 321 14:18:06 -913.649721 10.5801 BFGS: 322 14:18:06 -914.228304 10.5195 BFGS: 323 14:18:06 -914.802623 10.4670 BFGS: 324 14:18:07 -915.374864 10.4047 BFGS: 325 14:18:07 -915.942027 10.3519 BFGS: 326 14:18:08 -916.508166 10.2871 BFGS: 327 14:18:08 -917.069288 10.2327 BFGS: 328 14:18:08 -917.629113 10.1672 BFGS: 329 14:18:09 -918.184644 10.1108 BFGS: 330 14:18:09 -918.739595 10.0416 BFGS: 331 14:18:10 -919.290627 9.9804 BFGS: 332 14:18:10 -919.839984 9.9125 BFGS: 333 14:18:11 -920.386601 9.8465 BFGS: 334 14:18:11 -920.931204 9.7764 BFGS: 335 14:18:11 -921.473149 9.7095 BFGS: 336 14:18:12 -922.013560 9.6344 BFGS: 337 14:18:12 -922.549880 9.5724 BFGS: 338 14:18:12 -923.087580 9.4944 BFGS: 339 14:18:12 -923.620561 9.4295 BFGS: 340 14:18:13 -924.154229 9.3501 BFGS: 341 14:18:13 -924.683183 9.2851 BFGS: 342 14:18:14 -925.213041 9.3448 BFGS: 343 14:18:14 -925.738194 9.4216 BFGS: 344 14:18:14 -926.264438 9.4958 BFGS: 345 14:18:15 -926.785327 9.5694 BFGS: 346 14:18:15 -927.307686 9.6402 BFGS: 347 14:18:15 -927.825309 9.7105 BFGS: 348 14:18:16 -928.344686 9.7775 BFGS: 349 14:18:16 -928.858683 9.8441 BFGS: 350 14:18:16 -929.374458 9.9075 BFGS: 351 14:18:17 -929.885500 9.9712 BFGS: 352 14:18:17 -930.397756 10.0315 BFGS: 353 14:18:17 -930.905984 10.0922 BFGS: 354 14:18:18 -931.414514 10.1493 BFGS: 355 14:18:18 -931.920008 10.2068 BFGS: 356 14:18:19 -932.425740 10.2613 BFGS: 357 14:18:19 -932.928577 10.3159 BFGS: 358 14:18:19 -933.431507 10.3678 BFGS: 359 14:18:20 -933.931788 10.4196 BFGS: 360 14:18:20 -934.431968 10.4692 BFGS: 361 14:18:20 -934.929361 10.5184 BFGS: 362 14:18:21 -935.427088 10.5658 BFGS: 363 14:18:21 -935.922476 10.6122 BFGS: 364 14:18:22 -936.418041 10.6579 BFGS: 365 14:18:22 -936.911405 10.7018 BFGS: 366 14:18:22 -937.405162 10.7461 BFGS: 367 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676 14:20:20 -1029.316579 4.1067 BFGS: 677 14:20:20 -1029.450335 4.1340 BFGS: 678 14:20:20 -1029.588565 4.1380 BFGS: 679 14:20:21 -1029.734407 4.1219 BFGS: 680 14:20:21 -1029.885957 4.0765 BFGS: 681 14:20:21 -1030.046810 3.9951 BFGS: 682 14:20:21 -1030.213839 3.8665 BFGS: 683 14:20:21 -1030.392242 3.6777 BFGS: 684 14:20:21 -1030.577953 3.4169 BFGS: 685 14:20:22 -1030.778680 3.0716 BFGS: 686 14:20:22 -1030.992647 2.6634 BFGS: 687 14:20:22 -1031.236561 2.3527 BFGS: 688 14:20:22 -1031.516284 3.4876 BFGS: 689 14:20:23 -1031.794240 4.6238 BFGS: 690 14:20:23 -1032.022043 4.7004 BFGS: 691 14:20:24 -1032.212816 4.3474 BFGS: 692 14:20:24 -1032.393893 3.8483 BFGS: 693 14:20:24 -1032.559402 3.1671 BFGS: 694 14:20:25 -1032.682698 2.6091 BFGS: 695 14:20:25 -1032.782352 2.0092 BFGS: 696 14:20:25 -1032.855324 1.9392 BFGS: 697 14:20:26 -1032.910958 1.8763 BFGS: 698 14:20:26 -1032.960834 1.7314 BFGS: 699 14:20:27 -1033.005707 1.6182 BFGS: 700 14:20:27 -1033.048909 1.4579 BFGS: 701 14:20:27 -1033.091448 1.3499 BFGS: 702 14:20:28 -1033.135943 1.5149 BFGS: 703 14:20:28 -1033.183973 1.6495 BFGS: 704 14:20:28 -1033.238024 1.7687 BFGS: 705 14:20:29 -1033.299617 1.8101 BFGS: 706 14:20:29 -1033.368944 1.8414 BFGS: 707 14:20:30 -1033.440739 1.7553 BFGS: 708 14:20:30 -1033.514212 1.8968 BFGS: 709 14:20:30 -1033.593028 2.1709 BFGS: 710 14:20:30 -1033.679347 2.4484 BFGS: 711 14:20:31 -1033.771622 2.7115 BFGS: 712 14:20:31 -1033.870786 2.9808 BFGS: 713 14:20:32 -1033.975406 3.2301 BFGS: 714 14:20:32 -1034.085362 3.4831 BFGS: 715 14:20:32 -1034.199299 3.7099 BFGS: 716 14:20:32 -1034.316653 3.9421 BFGS: 717 14:20:33 -1034.438327 4.1393 BFGS: 718 14:20:33 -1034.562747 4.3589 BFGS: 719 14:20:33 -1034.691255 4.5096 BFGS: 720 14:20:33 -1034.820618 4.7035 BFGS: 721 14:20:34 -1034.954299 4.8347 BFGS: 722 14:20:34 -1035.089701 4.9793 BFGS: 723 14:20:35 -1035.229842 5.0941 BFGS: 724 14:20:35 -1035.372844 5.1970 BFGS: 725 14:20:35 -1035.519835 5.2890 BFGS: 726 14:20:35 -1035.669912 5.4046 BFGS: 727 14:20:36 -1035.824427 5.5047 BFGS: 728 14:20:36 -1035.981540 5.5945 BFGS: 729 14:20:36 -1036.142919 5.6685 BFGS: 730 14:20:37 -1036.307145 5.7310 BFGS: 731 14:20:37 -1036.474214 5.7786 BFGS: 732 14:20:37 -1036.644922 5.8140 BFGS: 733 14:20:38 -1036.817733 5.8336 BFGS: 734 14:20:38 -1036.993867 5.8425 BFGS: 735 14:20:38 -1037.172401 5.8338 BFGS: 736 14:20:39 -1037.353236 5.8130 BFGS: 737 14:20:39 -1037.538018 5.7764 BFGS: 738 14:20:39 -1037.722101 5.7336 BFGS: 739 14:20:40 -1037.911940 5.6776 BFGS: 740 14:20:40 -1038.099209 5.6085 BFGS: 741 14:20:40 -1038.293217 5.5227 BFGS: 742 14:20:40 -1038.483247 5.4290 BFGS: 743 14:20:41 -1038.681145 5.3195 BFGS: 744 14:20:41 -1038.873241 5.2011 BFGS: 745 14:20:42 -1039.073820 5.0698 BFGS: 746 14:20:42 -1039.266914 4.9303 BFGS: 747 14:20:42 -1039.470525 4.7800 BFGS: 748 14:20:42 -1039.663510 4.6183 BFGS: 749 14:20:43 -1039.865994 4.4492 BFGS: 750 14:20:44 -1040.059367 4.3387 BFGS: 751 14:20:44 -1040.260862 4.3230 BFGS: 752 14:20:44 -1040.454620 4.2937 BFGS: 753 14:20:45 -1040.653622 4.2569 BFGS: 754 14:20:45 -1040.845589 4.2092 BFGS: 755 14:20:46 -1041.040908 4.1536 BFGS: 756 14:20:46 -1041.230665 4.1709 BFGS: 757 14:20:47 -1041.422438 4.1777 BFGS: 758 14:20:47 -1041.609589 4.1797 BFGS: 759 14:20:48 -1041.796917 4.1703 BFGS: 760 14:20:48 -1041.980226 4.1555 BFGS: 761 14:20:49 -1042.162825 4.1294 BFGS: 762 14:20:49 -1042.341551 4.0980 BFGS: 763 14:20:50 -1042.518108 4.0579 BFGS: 764 14:20:50 -1042.691990 4.0090 BFGS: 765 14:20:51 -1042.862247 3.9570 BFGS: 766 14:20:51 -1043.029574 3.8927 BFGS: 767 14:20:51 -1043.194469 3.8203 BFGS: 768 14:20:52 -1043.355888 3.7423 BFGS: 769 14:20:52 -1043.514718 3.6556 BFGS: 770 14:20:53 -1043.669396 3.5645 BFGS: 771 14:20:53 -1043.821937 3.4637 BFGS: 772 14:20:53 -1043.969074 3.3615 BFGS: 773 14:20:53 -1044.115374 3.2474 BFGS: 774 14:20:53 -1044.253429 3.1379 BFGS: 775 14:20:54 -1044.394404 3.0098 BFGS: 776 14:20:54 -1044.521630 2.8955 BFGS: 777 14:20:54 -1044.657107 2.7664 BFGS: 778 14:20:54 -1044.774489 2.6429 BFGS: 779 14:20:55 -1044.898764 2.5112 BFGS: 780 14:20:55 -1045.009970 2.3873 BFGS: 781 14:20:55 -1045.122728 2.4323 BFGS: 782 14:20:56 -1045.227778 2.4841 BFGS: 783 14:20:56 -1045.332544 2.5210 BFGS: 784 14:20:56 -1045.431921 2.5624 BFGS: 785 14:20:57 -1045.529545 2.6238 BFGS: 786 14:20:57 -1045.622822 2.6782 BFGS: 787 14:20:58 -1045.713979 2.7126 BFGS: 788 14:20:58 -1045.801284 2.7339 BFGS: 789 14:20:58 -1045.886085 2.7343 BFGS: 790 14:20:59 -1045.967764 2.7209 BFGS: 791 14:20:59 -1046.046959 2.6878 BFGS: 792 14:20:59 -1046.122817 2.6382 BFGS: 793 14:21:00 -1046.196016 2.5717 BFGS: 794 14:21:00 -1046.266282 2.4892 BFGS: 795 14:21:01 -1046.333653 2.3916 BFGS: 796 14:21:01 -1046.398257 2.2783 BFGS: 797 14:21:01 -1046.460237 2.1524 BFGS: 798 14:21:01 -1046.518536 2.0147 BFGS: 799 14:21:02 -1046.574761 1.9067 BFGS: 800 14:21:02 -1046.627314 1.8120 BFGS: 801 14:21:02 -1046.679263 1.7055 BFGS: 802 14:21:03 -1046.725736 1.5929 BFGS: 803 14:21:03 -1046.775718 1.6927 BFGS: 804 14:21:03 -1046.815214 1.6153 BFGS: 805 14:21:03 -1046.862415 1.8017 BFGS: 806 14:21:04 -1046.903856 1.6710 BFGS: 807 14:21:04 -1046.952986 1.7635 BFGS: 808 14:21:05 -1046.998947 1.3786 BFGS: 809 14:21:05 -1047.032549 1.6067 BFGS: 810 14:21:05 -1047.063481 1.0684 BFGS: 811 14:21:06 -1047.087951 1.1539 BFGS: 812 14:21:06 -1047.112177 1.0947 BFGS: 813 14:21:06 -1047.138046 1.1138 BFGS: 814 14:21:07 -1047.165590 1.1566 BFGS: 815 14:21:07 -1047.183618 1.1599 BFGS: 816 14:21:08 -1047.197541 0.9843 BFGS: 817 14:21:08 -1047.209337 0.9868 BFGS: 818 14:21:08 -1047.233477 0.8950 BFGS: 819 14:21:09 -1047.249837 0.8709 BFGS: 820 14:21:09 -1047.264061 0.8578 BFGS: 821 14:21:09 -1047.277181 0.8966 BFGS: 822 14:21:10 -1047.288881 0.8894 BFGS: 823 14:21:10 -1047.299243 0.8944 BFGS: 824 14:21:11 -1047.307865 0.8483 BFGS: 825 14:21:11 -1047.315093 0.7913 BFGS: 826 14:21:11 -1047.320145 0.7262 BFGS: 827 14:21:12 -1047.332012 0.6755 BFGS: 828 14:21:12 -1047.342810 0.6296 BFGS: 829 14:21:13 -1047.354833 0.4941 BFGS: 830 14:21:13 -1047.365633 0.4376 BFGS: 831 14:21:13 -1047.373393 0.3866 BFGS: 832 14:21:14 -1047.379937 0.3604 BFGS: 833 14:21:14 -1047.383720 0.3239 BFGS: 834 14:21:14 -1047.386206 0.3157 BFGS: 835 14:21:15 -1047.388251 0.3125 BFGS: 836 14:21:15 -1047.390473 0.3031 BFGS: 837 14:21:15 -1047.392564 0.2929 BFGS: 838 14:21:16 -1047.394474 0.2797 BFGS: 839 14:21:16 -1047.396588 0.2799 BFGS: 840 14:21:17 -1047.398721 0.3026 BFGS: 841 14:21:17 -1047.400979 0.3267 BFGS: 842 14:21:18 -1047.402274 0.3279 BFGS: 843 14:21:18 -1047.403492 0.3373 BFGS: 844 14:21:18 -1047.404141 0.3428 BFGS: 845 14:21:19 -1047.406167 0.3488 BFGS: 846 14:21:19 -1047.408064 0.3544 BFGS: 847 14:21:19 -1047.411946 0.3468 BFGS: 848 14:21:20 -1047.416166 0.3235 BFGS: 849 14:21:20 -1047.420977 0.3298 BFGS: 850 14:21:20 -1047.426224 0.3316 BFGS: 851 14:21:21 -1047.431519 0.2909 BFGS: 852 14:21:21 -1047.436109 0.3424 BFGS: 853 14:21:21 -1047.438304 0.3899 BFGS: 854 14:21:22 -1047.439655 0.4037 BFGS: 855 14:21:22 -1047.440779 0.3961 BFGS: 856 14:21:23 -1047.441500 0.3798 BFGS: 857 14:21:23 -1047.442210 0.3584 BFGS: 858 14:21:23 -1047.442717 0.3518 BFGS: 859 14:21:24 -1047.443134 0.3309 BFGS: 860 14:21:24 -1047.443372 0.3284 BFGS: 861 14:21:24 -1047.443555 0.3306 BFGS: 862 14:21:24 -1047.443691 0.3363 BFGS: 863 14:21:25 -1047.443845 0.3449 BFGS: 864 14:21:25 -1047.443988 0.3553 BFGS: 865 14:21:25 -1047.444111 0.3644 BFGS: 866 14:21:25 -1047.444189 0.3704 BFGS: 867 14:21:25 -1047.444231 0.3729 BFGS: 868 14:21:26 -1047.444260 0.3752 BFGS: 869 14:21:26 -1047.444278 0.3770 BFGS: 870 14:21:26 -1047.444293 0.3798 BFGS: 871 14:21:26 -1047.444303 0.3821 BFGS: 872 14:21:26 -1047.444310 0.3843 BFGS: 873 14:21:27 -1047.444314 0.3856 BFGS: 874 14:21:27 -1047.444318 0.3866 BFGS: 875 14:21:27 -1047.444320 0.3873 BFGS: 876 14:21:28 -1047.444321 0.3878 BFGS: 877 14:21:28 -1047.444322 0.3881 BFGS: 878 14:21:28 -1047.444322 0.3885 BFGS: 879 14:21:29 -1047.444323 0.3888 BFGS: 880 14:21:29 -1047.444323 0.3891 BFGS: 881 14:21:29 -1047.444323 0.3894 BFGS: 882 14:21:29 -1047.444323 0.3896 BFGS: 883 14:21:30 -1047.444323 0.3897 BFGS: 884 14:21:30 -1047.444323 0.3898 BFGS: 885 14:21:30 -1047.444323 0.3899 BFGS: 886 14:21:31 -1047.444323 0.3899 BFGS: 887 14:21:31 -1047.444323 0.3900 BFGS: 888 14:21:31 -1047.444323 0.3901 BFGS: 889 14:21:31 -1047.444323 0.3903 BFGS: 890 14:21:32 -1047.444323 0.3905 BFGS: 891 14:21:32 -1047.444323 0.3910 BFGS: 892 14:21:32 -1047.444324 0.3917 BFGS: 893 14:21:32 -1047.444325 0.3929 BFGS: 894 14:21:33 -1047.444329 0.3949 BFGS: 895 14:21:33 -1047.444338 0.3980 BFGS: 896 14:21:33 -1047.444362 0.4030 BFGS: 897 14:21:33 -1047.444424 0.4108 BFGS: 898 14:21:34 -1047.444588 0.4228 BFGS: 899 14:21:34 -1047.445011 0.4403 BFGS: 900 14:21:34 -1047.446081 0.4641 BFGS: 901 14:21:35 -1047.448657 0.5637 BFGS: 902 14:21:35 -1047.453683 0.6340 BFGS: 903 14:21:35 -1047.459987 0.6048 BFGS: 904 14:21:36 -1047.467233 0.4532 BFGS: 905 14:21:36 -1047.472543 0.1378 BFGS: 906 14:21:36 -1047.473177 0.0372 BFGS: 907 14:21:36 -1047.473293 0.0033 BFGS: 908 14:21:36 -1047.473294 0.0016 BFGS: 909 14:21:37 -1047.473294 0.0015 BFGS: 910 14:21:37 -1047.473294 0.0017 BFGS: 911 14:21:37 -1047.473294 0.0017 BFGS: 912 14:21:38 -1047.473294 0.0018 BFGS: 913 14:21:38 -1047.473294 0.0019 BFGS: 914 14:21:38 -1047.473294 0.0018 BFGS: 915 14:21:38 -1047.473295 0.0015 BFGS: 916 14:21:39 -1047.473295 0.0010 BFGS: 917 14:21:39 -1047.473295 0.0004 BFGS: 918 14:21:39 -1047.473295 0.0001 BFGS: 919 14:21:39 -1047.473295 0.0000 BFGS: 920 14:21:40 -1047.473295 0.0000 BFGS: 921 14:21:40 -1047.473295 0.0000 BFGS: 922 14:21:40 -1047.473295 0.0000 BFGS: 923 14:21:41 -1047.473295 0.0000 BFGS: 924 14:21:41 -1047.473295 0.0000 BFGS: 925 14:21:41 -1047.473295 0.0000 Minimization converged after 925 steps. Maximum force component: 6.294371885618118e-09 eV/Angstrom Maximum stress component: 5.1146280512812246e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.01754645e-02 0.00000000e+00 9.88606208e-01] [9.49824535e-01 0.00000000e+00 1.13937915e-02] [5.50175465e-01 5.00000000e-01 9.88606208e-01] [4.49824535e-01 5.00000000e-01 1.13937915e-02] [3.73069301e-01 0.00000000e+00 1.34994320e-01] [6.26930699e-01 0.00000000e+00 8.65005680e-01] [8.73069301e-01 5.00000000e-01 1.34994320e-01] [1.26930699e-01 5.00000000e-01 8.65005680e-01] [7.10202923e-01 5.24988122e-32 3.91182806e-01] [2.89797077e-01 6.12486143e-32 6.08817194e-01] [2.10202923e-01 5.00000000e-01 3.91182806e-01] [7.89797077e-01 5.00000000e-01 6.08817194e-01] [6.68276937e-01 0.00000000e+00 4.39038398e-01] [3.31723063e-01 6.99984163e-32 5.60961602e-01] [1.68276937e-01 5.00000000e-01 4.39038398e-01] [8.31723063e-01 5.00000000e-01 5.60961602e-01] [8.47437010e-01 8.74980204e-33 3.98164529e-01] [1.52562990e-01 0.00000000e+00 6.01835471e-01] [3.47437010e-01 5.00000000e-01 3.98164529e-01] [6.52562990e-01 5.00000000e-01 6.01835471e-01] [8.84305239e-01 5.24988122e-32 5.61425028e-01] [1.15694761e-01 0.00000000e+00 4.38574972e-01] [3.84305239e-01 5.00000000e-01 5.61425028e-01] [6.15694761e-01 5.00000000e-01 4.38574972e-01] [1.25513114e-02 0.00000000e+00 5.56477917e-01] [9.87448689e-01 7.87482184e-32 4.43522083e-01] [5.12551311e-01 5.00000000e-01 5.56477917e-01] [4.87448689e-01 5.00000000e-01 4.43522083e-01] [4.22422655e-03 1.22497229e-31 7.97600714e-01] [9.95775773e-01 1.74996041e-32 2.02399286e-01] [5.04224227e-01 5.00000000e-01 7.97600714e-01] [4.95775773e-01 5.00000000e-01 2.02399286e-01] [1.27514609e-01 3.49992082e-32 8.48313373e-01] [8.72485391e-01 0.00000000e+00 1.51686627e-01] [6.27514609e-01 5.00000000e-01 8.48313373e-01] [3.72485391e-01 5.00000000e-01 1.51686627e-01] [2.62602177e-01 0.00000000e+00 8.51897217e-01] [7.37397823e-01 0.00000000e+00 1.48102783e-01] [7.62602177e-01 5.00000000e-01 8.51897217e-01] [2.37397823e-01 5.00000000e-01 1.48102783e-01] [5.13157906e-01 1.04997624e-31 9.73773198e-01] [4.86842094e-01 5.46862627e-34 2.62268018e-02] [1.31579059e-02 5.00000000e-01 9.73773198e-01] [9.86842094e-01 5.00000000e-01 2.62268018e-02] [2.73024349e-01 8.74980204e-32 9.48591402e-01] [7.26975651e-01 1.20309778e-32 5.14085982e-02] [7.73024349e-01 5.00000000e-01 9.48591402e-01] [2.26975651e-01 5.00000000e-01 5.14085982e-02] [8.48741624e-01 0.00000000e+00 6.93006189e-01] [1.51258376e-01 1.04997624e-31 3.06993811e-01] [3.48741624e-01 5.00000000e-01 6.93006189e-01] [6.51258376e-01 5.00000000e-01 3.06993811e-01] [5.35082548e-01 0.00000000e+00 6.36404285e-01] [4.64917452e-01 1.74996041e-32 3.63595715e-01] [3.50825477e-02 5.00000000e-01 6.36404285e-01] [9.64917452e-01 5.00000000e-01 3.63595715e-01] [6.50553498e-01 5.24988122e-32 5.28265580e-01] [3.49446502e-01 0.00000000e+00 4.71734420e-01] [1.50553498e-01 5.00000000e-01 5.28265580e-01] [8.49446502e-01 5.00000000e-01 4.71734420e-01] [3.47032603e-01 0.00000000e+00 2.25859514e-01] [6.52967397e-01 0.00000000e+00 7.74140486e-01] [8.47032603e-01 5.00000000e-01 2.25859514e-01] [1.52967397e-01 5.00000000e-01 7.74140486e-01] [4.75128200e-02 0.00000000e+00 1.15483847e-01] [9.52487180e-01 0.00000000e+00 8.84516153e-01] [5.47512820e-01 5.00000000e-01 1.15483847e-01] [4.52487180e-01 5.00000000e-01 8.84516153e-01]] cellpar = Cell([[9.929320187536712, 1.570227604398375e-17, -0.112695324238406], [2.7326968484335303e-17, 2.817424117196833, 4.7399006109606244e-17], [-8.619487458366805, 2.508266665362429e-16, 20.93518823310637]]) forces = [[-1.49833090e-09 -7.91709213e-27 -4.20107310e-10] [ 1.49833090e-09 7.91709213e-27 4.20107310e-10] [-1.49833090e-09 -7.91709213e-27 -4.20107310e-10] [ 1.49833090e-09 7.91709213e-27 4.20107310e-10] [-8.78398905e-10 2.16796703e-26 1.82761262e-09] [ 8.78398905e-10 -2.16795313e-26 -1.82761262e-09] [-8.78398905e-10 2.16796703e-26 1.82761262e-09] [ 8.78398905e-10 -2.16795313e-26 -1.82761262e-09] [ 1.21741236e-09 -3.18466664e-27 -4.16439892e-10] [-1.21741236e-09 3.18466664e-27 4.16439892e-10] [ 1.21741236e-09 -3.18466664e-27 -4.16439892e-10] [-1.21741236e-09 3.18480555e-27 4.16439892e-10] [-3.71710425e-09 -5.38781630e-26 -3.73986084e-09] [ 3.71710425e-09 5.38781630e-26 3.73986084e-09] [-3.71710425e-09 -5.38781630e-26 -3.73986084e-09] [ 3.71710425e-09 5.38781630e-26 3.73986084e-09] [ 9.22049675e-10 -1.08288969e-26 -9.78594921e-10] [-9.22049675e-10 1.08288969e-26 9.78594921e-10] [ 9.22049675e-10 -1.08288969e-26 -9.78594921e-10] [-9.22049675e-10 1.08288969e-26 9.78594921e-10] [-5.70263997e-11 -2.39714981e-27 -1.81130765e-10] [ 5.70263997e-11 2.39721927e-27 1.81130765e-10] [-5.70263997e-11 -2.39718454e-27 -1.81130765e-10] [ 5.70263997e-11 2.39721927e-27 1.81130765e-10] [-2.12356289e-09 -1.01282855e-26 -5.09331250e-10] [ 2.12356289e-09 1.01282855e-26 5.09331250e-10] [-2.12356289e-09 -1.01282855e-26 -5.09331250e-10] [ 2.12356289e-09 1.01282855e-26 5.09331250e-10] [ 3.54710317e-09 -9.53611148e-27 -1.23361691e-09] [-3.54710317e-09 9.53611148e-27 1.23361691e-09] [ 3.54710317e-09 -9.53611148e-27 -1.23361691e-09] [-3.54710317e-09 9.53611148e-27 1.23361691e-09] [-2.35325291e-09 -5.89692745e-26 -4.32642375e-09] [ 2.35325291e-09 5.89692745e-26 4.32642375e-09] [-2.35325291e-09 -5.89692745e-26 -4.32642375e-09] [ 2.35325291e-09 5.89692745e-26 4.32642375e-09] [ 2.95254545e-09 1.42744835e-26 7.23351975e-10] [-2.95254545e-09 -1.42749002e-26 -7.23351975e-10] [ 2.95254545e-09 1.42749002e-26 7.23351975e-10] [-2.95254545e-09 -1.42749002e-26 -7.23351975e-10] [ 1.59079510e-09 8.26299261e-26 6.29437189e-09] [-1.59079510e-09 -8.26299261e-26 -6.29437189e-09] [ 1.59079510e-09 8.26299261e-26 6.29437189e-09] [-1.59079510e-09 -8.26299261e-26 -6.29437189e-09] [ 4.68620830e-09 8.53551157e-26 6.08826620e-09] [-4.68620830e-09 -8.53551157e-26 -6.08826620e-09] [ 4.68620830e-09 8.53551157e-26 6.08826620e-09] [-4.68620830e-09 -8.53551157e-26 -6.08826620e-09] [ 2.37531646e-09 5.63529490e-28 -2.78540542e-10] [-2.37531646e-09 -5.63668400e-28 2.78540542e-10] [ 2.37531646e-09 5.63390580e-28 -2.78540542e-10] [-2.37531646e-09 -5.63946219e-28 2.78540542e-10] [-1.04324583e-09 4.89812651e-27 5.27769756e-10] [ 1.04324583e-09 -4.89812651e-27 -5.27769756e-10] [-1.04324583e-09 4.89812651e-27 5.27769756e-10] [ 1.04324583e-09 -4.89812651e-27 -5.27769756e-10] [-3.33182223e-10 5.57639021e-26 4.43909263e-09] [ 3.33182223e-10 -5.57639021e-26 -4.43909263e-09] [-3.33182223e-10 5.57639021e-26 4.43909263e-09] [ 3.33182223e-10 -5.57639021e-26 -4.43909263e-09] [ 3.22981256e-09 4.97267625e-26 3.47918421e-09] [-3.22981256e-09 -4.97278738e-26 -3.47918421e-09] [ 3.22981256e-09 4.97267625e-26 3.47918421e-09] [-3.22981256e-09 -4.97278738e-26 -3.47918421e-09] [ 4.39898552e-09 -3.39910589e-26 -3.27630741e-09] [-4.39898552e-09 3.39910589e-26 3.27630741e-09] [ 4.39898552e-09 -3.39910589e-26 -3.27630741e-09] [-4.39898552e-09 3.39910589e-26 3.27630741e-09]] stress = [-3.73466490e-11 2.67447272e-11 4.87332285e-11 -2.07224336e-28 5.11462805e-11 6.77308605e-28] energy per atom = -15.404019039618804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0