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 17:21:40 -604.327388 32.0310 BFGS: 1 17:21:41 -611.237244 31.4931 BFGS: 2 17:21:41 -616.302275 31.0751 BFGS: 3 17:21:41 -621.069103 30.6827 BFGS: 4 17:21:42 -625.701495 30.3031 BFGS: 5 17:21:42 -630.248388 29.9248 BFGS: 6 17:21:43 -634.723957 29.5462 BFGS: 7 17:21:43 -639.137795 29.1715 BFGS: 8 17:21:43 -643.493326 28.8001 BFGS: 9 17:21:44 -647.792783 28.4369 BFGS: 10 17:21:44 -652.036848 28.0722 BFGS: 11 17:21:44 -656.226438 27.7110 BFGS: 12 17:21:45 -660.361951 27.3529 BFGS: 13 17:21:45 -664.443966 26.9981 BFGS: 14 17:21:45 -668.472887 26.6464 BFGS: 15 17:21:45 -672.449256 26.2979 BFGS: 16 17:21:45 -676.373492 25.9525 BFGS: 17 17:21:45 -680.246107 25.6103 BFGS: 18 17:21:45 -684.067530 25.2710 BFGS: 19 17:21:46 -687.838249 24.9349 BFGS: 20 17:21:46 -691.558698 24.6018 BFGS: 21 17:21:46 -695.229346 24.2717 BFGS: 22 17:21:46 -698.850628 23.9445 BFGS: 23 17:21:46 -702.423000 23.6203 BFGS: 24 17:21:47 -705.946893 23.2990 BFGS: 25 17:21:47 -709.422751 22.9806 BFGS: 26 17:21:47 -712.851003 22.6651 BFGS: 27 17:21:47 -716.232082 22.3525 BFGS: 28 17:21:47 -719.566410 22.0426 BFGS: 29 17:21:48 -722.854412 21.7356 BFGS: 30 17:21:48 -726.096506 21.4313 BFGS: 31 17:21:48 -729.293107 21.1298 BFGS: 32 17:21:48 -732.444627 20.8310 BFGS: 33 17:21:48 -735.551473 20.5349 BFGS: 34 17:21:49 -738.614050 20.2415 BFGS: 35 17:21:49 -741.632760 19.9508 BFGS: 36 17:21:49 -744.608000 19.6627 BFGS: 37 17:21:49 -747.540891 19.3840 BFGS: 38 17:21:50 -750.431601 19.1010 BFGS: 39 17:21:50 -753.279926 18.8207 BFGS: 40 17:21:50 -756.086266 18.5429 BFGS: 41 17:21:51 -758.851044 18.2676 BFGS: 42 17:21:51 -761.574644 17.9948 BFGS: 43 17:21:51 -764.257452 17.7246 BFGS: 44 17:21:51 -766.899843 17.4567 BFGS: 45 17:21:51 -769.502188 17.1914 BFGS: 46 17:21:52 -772.064853 16.9284 BFGS: 47 17:21:52 -774.588202 16.6679 BFGS: 48 17:21:52 -777.072592 16.4097 BFGS: 49 17:21:52 -779.518382 16.1539 BFGS: 50 17:21:52 -781.926011 15.9049 BFGS: 51 17:21:53 -784.296221 15.6538 BFGS: 52 17:21:53 -786.628917 15.4049 BFGS: 53 17:21:53 -788.924434 15.1583 BFGS: 54 17:21:53 -791.183098 14.9140 BFGS: 55 17:21:54 -793.405242 14.6719 BFGS: 56 17:21:54 -795.591197 14.4320 BFGS: 57 17:21:54 -797.741293 14.1944 BFGS: 58 17:21:54 -799.855858 13.9589 BFGS: 59 17:21:54 -801.935219 13.7256 BFGS: 60 17:21:55 -803.979698 13.4945 BFGS: 61 17:21:55 -805.989706 13.2677 BFGS: 62 17:21:55 -807.965534 13.0475 BFGS: 63 17:21:55 -809.907444 12.8228 BFGS: 64 17:21:55 -811.816159 12.6001 BFGS: 65 17:21:55 -813.691862 12.3795 BFGS: 66 17:21:56 -815.534762 12.1631 BFGS: 67 17:21:56 -817.345141 11.9465 BFGS: 68 17:21:56 -819.123478 11.7341 BFGS: 69 17:21:56 -820.869734 11.5214 BFGS: 70 17:21:56 -822.584369 11.3107 BFGS: 71 17:21:56 -824.267597 11.1020 BFGS: 72 17:21:56 -825.919682 10.8952 BFGS: 73 17:21:56 -827.540891 10.6904 BFGS: 74 17:21:56 -829.131497 10.4874 BFGS: 75 17:21:56 -830.691776 10.2863 BFGS: 76 17:21:57 -832.222004 10.0871 BFGS: 77 17:21:57 -833.722457 9.8898 BFGS: 78 17:21:57 -835.193412 9.6943 BFGS: 79 17:21:57 -836.635141 9.5006 BFGS: 80 17:21:57 -838.047917 9.3088 BFGS: 81 17:21:57 -839.432009 9.1187 BFGS: 82 17:21:57 -840.787687 8.9304 BFGS: 83 17:21:57 -842.115216 8.7439 BFGS: 84 17:21:57 -843.414969 8.5636 BFGS: 85 17:21:57 -844.687530 8.3805 BFGS: 86 17:21:57 -845.932768 8.1992 BFGS: 87 17:21:58 -847.150922 8.0196 BFGS: 88 17:21:58 -848.342241 7.8417 BFGS: 89 17:21:58 -849.506972 7.6655 BFGS: 90 17:21:58 -850.645363 7.4909 BFGS: 91 17:21:58 -851.757659 7.3179 BFGS: 92 17:21:58 -852.844107 7.1467 BFGS: 93 17:21:58 -853.904948 6.9770 BFGS: 94 17:21:58 -854.940425 6.8089 BFGS: 95 17:21:58 -855.950777 6.6425 BFGS: 96 17:21:58 -856.936243 6.4776 BFGS: 97 17:21:58 -857.897060 6.3143 BFGS: 98 17:21:59 -858.833460 6.1525 BFGS: 99 17:21:59 -859.745677 5.9923 BFGS: 100 17:21:59 -860.633940 5.8336 BFGS: 101 17:21:59 -861.498479 5.6764 BFGS: 102 17:21:59 -862.339957 5.5251 BFGS: 103 17:21:59 -863.158310 5.3709 BFGS: 104 17:21:59 -863.953630 5.2182 BFGS: 105 17:21:59 -864.726132 5.0669 BFGS: 106 17:21:59 -865.476032 4.9171 BFGS: 107 17:22:00 -866.203544 4.7688 BFGS: 108 17:22:00 -866.908881 4.6218 BFGS: 109 17:22:00 -867.592256 4.4763 BFGS: 110 17:22:00 -868.253879 4.3322 BFGS: 111 17:22:00 -868.893959 4.1895 BFGS: 112 17:22:00 -869.512704 4.0481 BFGS: 113 17:22:00 -870.110320 3.9082 BFGS: 114 17:22:01 -870.687011 3.7695 BFGS: 115 17:22:01 -871.242979 3.6323 BFGS: 116 17:22:01 -871.778426 3.4963 BFGS: 117 17:22:01 -872.293551 3.3617 BFGS: 118 17:22:02 -872.788552 3.2284 BFGS: 119 17:22:02 -873.263624 3.0964 BFGS: 120 17:22:02 -873.718963 2.9657 BFGS: 121 17:22:02 -874.154760 2.8362 BFGS: 122 17:22:02 -874.571208 2.7081 BFGS: 123 17:22:02 -874.968605 2.5833 BFGS: 124 17:22:02 -875.347602 2.4620 BFGS: 125 17:22:03 -875.708023 2.3376 BFGS: 126 17:22:03 -876.049859 2.2144 BFGS: 127 17:22:03 -876.373313 2.0945 BFGS: 128 17:22:03 -876.678886 1.9737 BFGS: 129 17:22:04 -876.966508 1.8551 BFGS: 130 17:22:04 -877.236329 1.7366 BFGS: 131 17:22:04 -877.488437 1.6193 BFGS: 132 17:22:05 -877.723006 1.5032 BFGS: 133 17:22:05 -877.940213 1.3883 BFGS: 134 17:22:05 -878.140231 1.2744 BFGS: 135 17:22:06 -878.323668 1.1661 BFGS: 136 17:22:06 -878.490483 1.0545 BFGS: 137 17:22:06 -878.640614 0.9440 BFGS: 138 17:22:06 -878.774228 0.8346 BFGS: 139 17:22:07 -878.891492 0.7264 BFGS: 140 17:22:07 -878.993396 0.6278 BFGS: 141 17:22:07 -879.079763 0.5217 BFGS: 142 17:22:08 -879.150453 0.4209 BFGS: 143 17:22:08 -879.205877 0.3169 BFGS: 144 17:22:08 -879.245751 0.2140 BFGS: 145 17:22:08 -879.270235 0.1121 BFGS: 146 17:22:09 -879.279568 0.0155 BFGS: 147 17:22:09 -879.279755 0.0008 BFGS: 148 17:22:09 -879.279755 0.0004 BFGS: 149 17:22:09 -879.279755 0.0001 BFGS: 150 17:22:10 -879.279755 0.0000 BFGS: 151 17:22:10 -879.279755 0.0000 BFGS: 152 17:22:10 -879.279755 0.0000 BFGS: 153 17:22:10 -879.279755 0.0000 BFGS: 154 17:22:10 -879.279755 0.0000 BFGS: 155 17:22:11 -879.279755 0.0000 BFGS: 156 17:22:11 -879.279755 0.0000 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