element(s): ['Fe', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.353', '0.21223421', '0.4357044'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ti', 'Ti'] representative atom coordinates = [[0.33723421 0.33723421 0.33723421] [0.125 0.125 0.125 ] [0.6892956 0. 0. ]] spacegroup = 227 cell = [[11.353, 0, 0], [0, 11.353, 0], [0, 0, 11.353]] ========================================= Step Time Energy fmax BFGS: 0 11:50:23 -604.327388 32.031033 BFGS: 1 11:50:24 -611.237244 31.493067 BFGS: 2 11:50:25 -616.302275 31.075068 BFGS: 3 11:50:25 -621.069103 30.682655 BFGS: 4 11:50:26 -625.701495 30.303101 BFGS: 5 11:50:26 -630.248388 29.924836 BFGS: 6 11:50:27 -634.723957 29.546158 BFGS: 7 11:50:27 -639.137795 29.171467 BFGS: 8 11:50:28 -643.493326 28.800081 BFGS: 9 11:50:28 -647.792783 28.436860 BFGS: 10 11:50:29 -652.036848 28.072214 BFGS: 11 11:50:29 -656.226438 27.710992 BFGS: 12 11:50:30 -660.361951 27.352872 BFGS: 13 11:50:30 -664.443966 26.998082 BFGS: 14 11:50:31 -668.472887 26.646375 BFGS: 15 11:50:31 -672.449256 26.297908 BFGS: 16 11:50:31 -676.373492 25.952502 BFGS: 17 11:50:32 -680.246107 25.610255 BFGS: 18 11:50:32 -684.067530 25.271039 BFGS: 19 11:50:32 -687.838249 24.934908 BFGS: 20 11:50:32 -691.558698 24.601775 BFGS: 21 11:50:33 -695.229346 24.271659 BFGS: 22 11:50:33 -698.850628 23.944502 BFGS: 23 11:50:33 -702.423000 23.620303 BFGS: 24 11:50:33 -705.946893 23.299018 BFGS: 25 11:50:34 -709.422751 22.980636 BFGS: 26 11:50:34 -712.851003 22.665123 BFGS: 27 11:50:34 -716.232082 22.352460 BFGS: 28 11:50:34 -719.566410 22.042619 BFGS: 29 11:50:34 -722.854412 21.735580 BFGS: 30 11:50:34 -726.096506 21.431315 BFGS: 31 11:50:34 -729.293107 21.129804 BFGS: 32 11:50:35 -732.444627 20.831020 BFGS: 33 11:50:35 -735.551473 20.534943 BFGS: 34 11:50:35 -738.614050 20.241548 BFGS: 35 11:50:36 -741.632760 19.950813 BFGS: 36 11:50:36 -744.608000 19.662715 BFGS: 37 11:50:36 -747.540891 19.383998 BFGS: 38 11:50:36 -750.431601 19.101026 BFGS: 39 11:50:36 -753.279926 18.820690 BFGS: 40 11:50:37 -756.086266 18.542878 BFGS: 41 11:50:37 -758.851044 18.267610 BFGS: 42 11:50:37 -761.574644 17.994842 BFGS: 43 11:50:37 -764.257452 17.724562 BFGS: 44 11:50:38 -766.899843 17.456744 BFGS: 45 11:50:38 -769.502188 17.191369 BFGS: 46 11:50:39 -772.064853 16.928415 BFGS: 47 11:50:39 -774.588202 16.667862 BFGS: 48 11:50:39 -777.072592 16.409689 BFGS: 49 11:50:40 -779.518382 16.153876 BFGS: 50 11:50:40 -781.926011 15.904900 BFGS: 51 11:50:41 -784.296221 15.653751 BFGS: 52 11:50:41 -786.628917 15.404885 BFGS: 53 11:50:42 -788.924434 15.158303 BFGS: 54 11:50:43 -791.183098 14.913979 BFGS: 55 11:50:43 -793.405242 14.671896 BFGS: 56 11:50:44 -795.591197 14.432036 BFGS: 57 11:50:45 -797.741293 14.194380 BFGS: 58 11:50:45 -799.855858 13.958910 BFGS: 59 11:50:46 -801.935219 13.725606 BFGS: 60 11:50:46 -803.979698 13.494451 BFGS: 61 11:50:47 -805.989706 13.267658 BFGS: 62 11:50:48 -807.965534 13.047511 BFGS: 63 11:50:48 -809.907444 12.822843 BFGS: 64 11:50:48 -811.816159 12.600131 BFGS: 65 11:50:49 -813.691862 12.379470 BFGS: 66 11:50:49 -815.534762 12.163055 BFGS: 67 11:50:50 -817.345141 11.946469 BFGS: 68 11:50:50 -819.123478 11.734072 BFGS: 69 11:50:51 -820.869734 11.521401 BFGS: 70 11:50:51 -822.584369 11.310744 BFGS: 71 11:50:51 -824.267597 11.102023 BFGS: 72 11:50:52 -825.919682 10.895237 BFGS: 73 11:50:52 -827.540891 10.690371 BFGS: 74 11:50:52 -829.131497 10.487408 BFGS: 75 11:50:53 -830.691776 10.286335 BFGS: 76 11:50:53 -832.222004 10.087135 BFGS: 77 11:50:53 -833.722457 9.889794 BFGS: 78 11:50:54 -835.193412 9.694295 BFGS: 79 11:50:54 -836.635141 9.500623 BFGS: 80 11:50:55 -838.047917 9.308763 BFGS: 81 11:50:55 -839.432009 9.118700 BFGS: 82 11:50:56 -840.787687 8.930418 BFGS: 83 11:50:56 -842.115216 8.743902 BFGS: 84 11:50:57 -843.414969 8.563567 BFGS: 85 11:50:57 -844.687530 8.380525 BFGS: 86 11:50:58 -845.932768 8.199214 BFGS: 87 11:50:58 -847.150922 8.019607 BFGS: 88 11:50:58 -848.342241 7.841690 BFGS: 89 11:50:59 -849.506972 7.665451 BFGS: 90 11:50:59 -850.645363 7.490875 BFGS: 91 11:50:59 -851.757659 7.317948 BFGS: 92 11:51:00 -852.844107 7.146657 BFGS: 93 11:51:00 -853.904948 6.976988 BFGS: 94 11:51:00 -854.940425 6.808926 BFGS: 95 11:51:00 -855.950777 6.642460 BFGS: 96 11:51:00 -856.936243 6.477575 BFGS: 97 11:51:01 -857.897060 6.314258 BFGS: 98 11:51:01 -858.833460 6.152495 BFGS: 99 11:51:01 -859.745677 5.992274 BFGS: 100 11:51:02 -860.633940 5.833581 BFGS: 101 11:51:02 -861.498479 5.676404 BFGS: 102 11:51:02 -862.339957 5.525096 BFGS: 103 11:51:03 -863.158310 5.370910 BFGS: 104 11:51:03 -863.953630 5.218196 BFGS: 105 11:51:03 -864.726132 5.066944 BFGS: 106 11:51:04 -865.476032 4.917144 BFGS: 107 11:51:04 -866.203544 4.768782 BFGS: 108 11:51:04 -866.908881 4.621847 BFGS: 109 11:51:04 -867.592256 4.476327 BFGS: 110 11:51:04 -868.253879 4.332210 BFGS: 111 11:51:05 -868.893959 4.189485 BFGS: 112 11:51:05 -869.512704 4.048140 BFGS: 113 11:51:05 -870.110320 3.908163 BFGS: 114 11:51:05 -870.687011 3.769542 BFGS: 115 11:51:05 -871.242979 3.632267 BFGS: 116 11:51:05 -871.778426 3.496326 BFGS: 117 11:51:05 -872.293551 3.361707 BFGS: 118 11:51:06 -872.788552 3.228399 BFGS: 119 11:51:06 -873.263624 3.096392 BFGS: 120 11:51:06 -873.718963 2.965673 BFGS: 121 11:51:06 -874.154760 2.836234 BFGS: 122 11:51:06 -874.571208 2.708061 BFGS: 123 11:51:06 -874.968605 2.583313 BFGS: 124 11:51:06 -875.347602 2.461984 BFGS: 125 11:51:06 -875.708023 2.337573 BFGS: 126 11:51:07 -876.049859 2.214369 BFGS: 127 11:51:07 -876.373313 2.094532 BFGS: 128 11:51:07 -876.678886 1.973676 BFGS: 129 11:51:07 -876.966508 1.855117 BFGS: 130 11:51:07 -877.236329 1.736631 BFGS: 131 11:51:07 -877.488437 1.619341 BFGS: 132 11:51:08 -877.723006 1.503222 BFGS: 133 11:51:08 -877.940213 1.388261 BFGS: 134 11:51:08 -878.140231 1.274447 BFGS: 135 11:51:08 -878.323668 1.166067 BFGS: 136 11:51:08 -878.490483 1.054452 BFGS: 137 11:51:08 -878.640614 0.943980 BFGS: 138 11:51:08 -878.774228 0.834624 BFGS: 139 11:51:08 -878.891492 0.726371 BFGS: 140 11:51:09 -878.993396 0.627791 BFGS: 141 11:51:09 -879.079763 0.521678 BFGS: 142 11:51:09 -879.150453 0.420916 BFGS: 143 11:51:09 -879.205877 0.316919 BFGS: 144 11:51:09 -879.245751 0.213976 BFGS: 145 11:51:09 -879.270235 0.112082 BFGS: 146 11:51:09 -879.279568 0.015519 BFGS: 147 11:51:09 -879.279755 0.000755 BFGS: 148 11:51:09 -879.279755 0.000352 BFGS: 149 11:51:09 -879.279755 0.000098 BFGS: 150 11:51:10 -879.279755 0.000039 BFGS: 151 11:51:10 -879.279755 0.000033 BFGS: 152 11:51:10 -879.279755 0.000010 BFGS: 153 11:51:10 -879.279755 0.000003 BFGS: 154 11:51:10 -879.279755 0.000000 BFGS: 155 11:51:10 -879.279755 0.000000 BFGS: 156 11:51:10 -879.279755 0.000000 Minimization converged after 156 steps. Maximum force component: 1.1213813342854685e-09 eV/Angstrom Maximum stress component: 1.9338963990418897e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', '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 = [[3.38673299e-01 3.38673299e-01 3.38673299e-01] [6.61326701e-01 1.61326701e-01 8.38673299e-01] [1.61326701e-01 8.38673299e-01 6.61326701e-01] [8.38673299e-01 6.61326701e-01 1.61326701e-01] [8.86732990e-02 5.88673299e-01 4.11326701e-01] [9.11326701e-01 9.11326701e-01 9.11326701e-01] [5.88673299e-01 4.11326701e-01 8.86732990e-02] [4.11326701e-01 8.86732990e-02 5.88673299e-01] [5.88673299e-01 8.86732990e-02 4.11326701e-01] [8.86732990e-02 4.11326701e-01 5.88673299e-01] [4.11326701e-01 5.88673299e-01 8.86732990e-02] [1.61326701e-01 6.61326701e-01 8.38673299e-01] [6.61326701e-01 8.38673299e-01 1.61326701e-01] [8.38673299e-01 1.61326701e-01 6.61326701e-01] [3.38673299e-01 8.38673299e-01 8.38673299e-01] [6.61326701e-01 6.61326701e-01 3.38673299e-01] [1.61326701e-01 3.38673299e-01 1.61326701e-01] [8.86732990e-02 8.86732990e-02 9.11326701e-01] [9.11326701e-01 4.11326701e-01 4.11326701e-01] [5.88673299e-01 9.11326701e-01 5.88673299e-01] [5.88673299e-01 5.88673299e-01 9.11326701e-01] [8.86732990e-02 9.11326701e-01 8.86732990e-02] [1.61326701e-01 1.61326701e-01 3.38673299e-01] [6.61326701e-01 3.38673299e-01 6.61326701e-01] [8.38673299e-01 3.38673299e-01 8.38673299e-01] [3.38673299e-01 6.61326701e-01 6.61326701e-01] [4.11326701e-01 9.11326701e-01 4.11326701e-01] [9.11326701e-01 8.86732990e-02 8.86732990e-02] [9.11326701e-01 5.88673299e-01 5.88673299e-01] [3.38673299e-01 1.61326701e-01 1.61326701e-01] [8.38673299e-01 8.38673299e-01 3.38673299e-01] [4.11326701e-01 4.11326701e-01 9.11326701e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [6.88779299e-01 3.12931708e-16 3.12931708e-16] [3.11220701e-01 5.00000000e-01 5.00000000e-01] [8.11220701e-01 5.00000000e-01 3.12931708e-16] [1.88779299e-01 3.12931708e-16 5.00000000e-01] [1.56465854e-16 6.88779299e-01 3.12931708e-16] [5.00000000e-01 3.11220701e-01 5.00000000e-01] [1.56465854e-16 8.11220701e-01 5.00000000e-01] [5.00000000e-01 1.88779299e-01 3.12931708e-16] [1.95582317e-16 3.12931708e-16 6.88779299e-01] [5.00000000e-01 5.00000000e-01 3.11220701e-01] [5.00000000e-01 3.12931708e-16 8.11220701e-01] [1.95582317e-16 5.00000000e-01 1.88779299e-01] [7.50000000e-01 9.38779299e-01 7.50000000e-01] [2.50000000e-01 5.61220701e-01 2.50000000e-01] [2.50000000e-01 6.12207006e-02 7.50000000e-01] [7.50000000e-01 4.38779299e-01 2.50000000e-01] [4.38779299e-01 2.50000000e-01 7.50000000e-01] [6.12207006e-02 7.50000000e-01 2.50000000e-01] [5.61220701e-01 2.50000000e-01 2.50000000e-01] [9.38779299e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.12207006e-02] [2.50000000e-01 7.50000000e-01 4.38779299e-01] [7.50000000e-01 7.50000000e-01 9.38779299e-01] [2.50000000e-01 2.50000000e-01 5.61220701e-01] [4.38779299e-01 7.50000000e-01 2.50000000e-01] [6.12207006e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.38779299e-01 7.50000000e-01] [7.50000000e-01 6.12207006e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.38779299e-01] [2.50000000e-01 7.50000000e-01 6.12207006e-02] [1.56465854e-16 1.88779299e-01 5.00000000e-01] [5.00000000e-01 8.11220701e-01 3.12931708e-16] [8.11220701e-01 3.12931708e-16 5.00000000e-01] [1.88779299e-01 5.00000000e-01 3.12931708e-16] [5.00000000e-01 3.12931708e-16 1.88779299e-01] [1.56465854e-16 5.00000000e-01 8.11220701e-01] [6.88779299e-01 5.00000000e-01 5.00000000e-01] [3.11220701e-01 3.12931708e-16 3.12931708e-16] [1.56465854e-16 3.11220701e-01 3.12931708e-16] [5.00000000e-01 6.88779299e-01 5.00000000e-01] [5.61220701e-01 7.50000000e-01 7.50000000e-01] [9.38779299e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.61220701e-01] [2.50000000e-01 2.50000000e-01 9.38779299e-01] [2.50000000e-01 9.38779299e-01 2.50000000e-01] [7.50000000e-01 5.61220701e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.88779299e-01] [1.56465854e-16 3.12931708e-16 3.11220701e-01]] cellpar = Cell([[12.21722343951075, 2.8353099724106507e-32, 1.5901471548246977e-32], [-4.937112656908616e-32, 12.21722343951075, -1.5629502019249233e-17], [-1.5853513089529838e-32, -1.5629502019249242e-17, 12.21722343951075]]) forces = [[-2.69348956e-11 -2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 -2.69348956e-11 2.69348956e-11] [-2.69348956e-11 2.69348956e-11 2.69348956e-11] [-2.69348956e-11 -2.69348956e-11 2.69348956e-11] [ 2.69348956e-11 2.69348956e-11 2.69348956e-11] [-2.69348956e-11 2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 -2.69348956e-11 -2.69348956e-11] [-2.69348956e-11 -2.69348956e-11 2.69348956e-11] [-2.69348956e-11 2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 -2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 -2.69348956e-11 2.69348956e-11] [-2.69348956e-11 2.69348956e-11 2.69348956e-11] [-2.69348956e-11 -2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 -2.69348956e-11 2.69348956e-11] [-2.69348956e-11 -2.69348956e-11 2.69348956e-11] [ 2.69348956e-11 2.69348956e-11 2.69348956e-11] [-2.69348956e-11 2.69348956e-11 -2.69348956e-11] [-2.69348956e-11 -2.69348956e-11 2.69348956e-11] [-2.69348956e-11 2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 -2.69348956e-11 2.69348956e-11] [-2.69348956e-11 -2.69348956e-11 -2.69348956e-11] [-2.69348956e-11 2.69348956e-11 2.69348956e-11] [ 2.69348956e-11 2.69348956e-11 2.69348956e-11] [ 2.69348956e-11 -2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 -2.69348956e-11 -2.69348956e-11] [-2.69348956e-11 2.69348956e-11 2.69348956e-11] [-2.69348956e-11 -2.69348956e-11 -2.69348956e-11] [ 2.69348956e-11 2.69348956e-11 2.69348956e-11] [-9.63768994e-30 2.40942249e-30 -4.81884497e-30] [-6.22434142e-30 3.21256331e-30 -2.40942249e-30] [ 1.30510385e-30 -5.98590899e-30 -1.74306658e-29] [-3.49422297e-62 7.22826746e-30 4.41727456e-30] [-5.42120059e-30 -4.01570414e-30 -8.43297870e-30] [-2.81099290e-30 -5.32080799e-30 1.82714538e-29] [ 3.21256331e-30 -4.81884497e-30 -6.42512663e-30] [-1.12439716e-29 6.22434142e-30 -7.22826746e-30] [-1.06416160e-29 -2.40942249e-30 -4.81884497e-30] [-1.04408308e-29 -6.22434142e-30 -5.82277101e-30] [-5.62198580e-30 -4.81884497e-30 -4.81884497e-30] [ 1.00392604e-30 -4.01570414e-30 -1.28502533e-29] [-7.22826746e-30 4.01570414e-30 -2.40942249e-30] [ 8.03140828e-31 -3.21256331e-30 -3.17240627e-29] [ 2.81099290e-30 8.03140828e-30 -2.65036473e-29] [-1.44565349e-29 3.61413373e-30 -6.42512663e-30] [ 1.12138133e-09 2.20863728e-30 4.01570414e-31] [-1.12138133e-09 4.01570414e-31 -8.03140828e-31] [-1.12138133e-09 -4.01570414e-31 -1.65647796e-30] [ 1.12138133e-09 8.03140828e-31 2.00785207e-30] [-8.03140828e-31 1.12138133e-09 -1.43518624e-27] [-1.20471124e-30 -1.12138133e-09 1.43578859e-27] [-4.01570414e-31 -1.12138133e-09 1.43297760e-27] [ 1.35530015e-30 1.12138133e-09 -1.43287721e-27] [ 2.00785207e-30 -1.43498545e-27 1.12138133e-09] [-1.40549645e-30 1.43593918e-27 -1.12138133e-09] [ 4.01570414e-31 1.43217446e-27 -1.12138133e-09] [ 2.40942249e-30 -1.43357996e-27 1.12138133e-09] [-4.01570414e-31 1.12138133e-09 -1.43619016e-27] [ 1.58118351e-30 -1.12138133e-09 1.43528663e-27] [-9.03533432e-31 -1.12138133e-09 1.43413212e-27] [ 8.03140828e-31 1.12138133e-09 -1.43518624e-27] [ 1.12138133e-09 -1.70667426e-30 7.15297300e-31] [-1.12138133e-09 2.00785207e-31 -2.81099290e-30] [-1.12138133e-09 -8.03140828e-31 -6.02355621e-31] [ 1.12138133e-09 -5.01963018e-32 1.60314439e-30] [-1.20471124e-30 1.43317839e-27 -1.12138133e-09] [-1.04157326e-30 -1.43592663e-27 1.12138133e-09] [-1.80706686e-30 -1.43659173e-27 1.12138133e-09] [-1.80706686e-30 1.43458388e-27 -1.12138133e-09] [ 1.12138133e-09 -1.59373258e-30 9.53729734e-31] [-1.12138133e-09 -1.00392604e-30 -2.61020769e-30] [ 3.01177811e-31 1.12138133e-09 -1.43317839e-27] [ 3.01177811e-31 -1.12138133e-09 1.43674232e-27] [-2.00785207e-31 -1.43492271e-27 1.12138133e-09] [-2.10824467e-30 1.43629056e-27 -1.12138133e-09] [-3.01177811e-31 1.12138133e-09 -1.43350466e-27] [-8.53337130e-31 -1.12138133e-09 1.43573840e-27] [-1.12138133e-09 -3.01177811e-31 -1.10431864e-30] [ 1.12138133e-09 -4.01570414e-31 -3.51374112e-31] [ 3.21256331e-30 -1.43498545e-27 1.12138133e-09] [-1.40549645e-30 1.43578859e-27 -1.12138133e-09] [ 1.12138133e-09 1.80706686e-30 1.80706686e-30] [-1.12138133e-09 -1.80706686e-30 -2.61020769e-30] [-4.01570414e-31 -1.12138133e-09 1.43418231e-27] [-6.02355621e-31 1.12138133e-09 -1.43458388e-27] [-1.12138133e-09 -1.40549645e-30 -1.45954533e-42] [ 1.12138133e-09 -1.60628166e-30 2.00785207e-31] [-8.03140828e-31 1.43639095e-27 -1.12138133e-09] [-1.33726085e-30 -1.43433290e-27 1.12138133e-09] [ 8.03140828e-31 1.12138133e-09 -1.43558781e-27] [-6.02355621e-31 -1.12138133e-09 1.43541212e-27] [ 2.10824467e-30 -1.43368035e-27 1.12138133e-09] [ 7.02748225e-31 1.43373054e-27 -1.12138133e-09]] stress = [-1.93389640e-11 -1.93389640e-11 -1.93389640e-11 7.04327737e-30 -2.59626818e-59 1.11178714e-59] energy per atom = -9.159164116678522 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0