element(s): ['Mn', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6137', '0.28489479', '0.91374299', '0.13054237', '0.14390931'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.28489479 0. 0.25 ] [0.91374299 0.13054237 0.14390931]] spacegroup = 206 cell = [[9.6137, 0, 0], [0, 9.6137, 0], [0, 0, 9.6137]] ========================================= Step Time Energy fmax BFGS: 0 12:55:40 -454.472242 7.412385 BFGS: 1 12:55:40 -466.000862 3.101796 BFGS: 2 12:55:40 -472.949335 3.503794 BFGS: 3 12:55:40 -476.691833 3.733393 BFGS: 4 12:55:40 -478.629533 3.824355 BFGS: 5 12:55:40 -479.742467 3.853040 BFGS: 6 12:55:40 -480.530594 3.854773 BFGS: 7 12:55:40 -481.190147 3.843396 BFGS: 8 12:55:41 -481.792201 3.826400 BFGS: 9 12:55:41 -482.364481 3.802153 BFGS: 10 12:55:41 -482.919552 3.774303 BFGS: 11 12:55:41 -483.463701 3.743815 BFGS: 12 12:55:41 -484.000975 3.713469 BFGS: 13 12:55:42 -484.533186 3.679669 BFGS: 14 12:55:42 -485.061649 3.644831 BFGS: 15 12:55:42 -485.587508 3.609305 BFGS: 16 12:55:42 -486.111598 3.573372 BFGS: 17 12:55:42 -486.634657 3.537981 BFGS: 18 12:55:42 -487.157138 3.501911 BFGS: 19 12:55:42 -487.679644 3.466091 BFGS: 20 12:55:43 -488.202576 3.430668 BFGS: 21 12:55:43 -488.726349 3.395783 BFGS: 22 12:55:43 -489.251357 3.361555 BFGS: 23 12:55:43 -489.777946 3.328078 BFGS: 24 12:55:43 -490.306376 3.295406 BFGS: 25 12:55:43 -490.836761 3.263537 BFGS: 26 12:55:44 -491.368951 3.232381 BFGS: 27 12:55:44 -491.902160 3.201642 BFGS: 28 12:55:44 -492.437796 3.171728 BFGS: 29 12:55:44 -492.977624 3.143059 BFGS: 30 12:55:44 -493.523690 3.116083 BFGS: 31 12:55:45 -494.078410 3.091295 BFGS: 32 12:55:45 -494.644896 3.070703 BFGS: 33 12:55:45 -495.226356 3.052056 BFGS: 34 12:55:45 -495.826667 3.037523 BFGS: 35 12:55:46 -496.450456 3.027928 BFGS: 36 12:55:46 -497.102952 3.024175 BFGS: 37 12:55:46 -497.789905 3.027232 BFGS: 38 12:55:46 -498.517398 3.038087 BFGS: 39 12:55:46 -499.292290 3.059821 BFGS: 40 12:55:47 -500.120288 3.089195 BFGS: 41 12:55:47 -501.005455 3.128832 BFGS: 42 12:55:47 -501.951469 3.179196 BFGS: 43 12:55:48 -502.960183 3.240428 BFGS: 44 12:55:48 -504.031492 3.312331 BFGS: 45 12:55:48 -505.164023 3.396513 BFGS: 46 12:55:49 -506.353429 3.487894 BFGS: 47 12:55:49 -507.594553 3.587571 BFGS: 48 12:55:49 -508.881529 3.694357 BFGS: 49 12:55:49 -510.208310 3.807014 BFGS: 50 12:55:49 -511.569208 3.924334 BFGS: 51 12:55:49 -512.959363 4.045219 BFGS: 52 12:55:50 -514.375090 4.168742 BFGS: 53 12:55:50 -515.814118 4.294192 BFGS: 54 12:55:50 -517.275744 4.421096 BFGS: 55 12:55:50 -518.760915 4.549237 BFGS: 56 12:55:50 -520.272295 4.678652 BFGS: 57 12:55:50 -521.814354 4.809628 BFGS: 58 12:55:51 -523.394076 4.944837 BFGS: 59 12:55:51 -525.020250 5.082968 BFGS: 60 12:55:51 -526.703791 5.222864 BFGS: 61 12:55:51 -528.459361 5.367882 BFGS: 62 12:55:51 -530.307195 5.521763 BFGS: 63 12:55:51 -532.275077 5.682336 BFGS: 64 12:55:52 -534.398085 5.853948 BFGS: 65 12:55:52 -536.728053 6.039536 BFGS: 66 12:55:52 -539.341623 6.251093 BFGS: 67 12:55:52 -542.348020 6.475856 BFGS: 68 12:55:52 -545.911146 6.726855 BFGS: 69 12:55:52 -550.277562 7.008397 BFGS: 70 12:55:52 -555.814821 7.323446 BFGS: 71 12:55:52 -563.063937 7.671302 BFGS: 72 12:55:52 -572.806657 8.058124 BFGS: 73 12:55:53 -585.975033 8.403283 BFGS: 74 12:55:53 -603.026326 8.536333 BFGS: 75 12:55:53 -616.330546 7.837558 BFGS: 76 12:55:53 -618.143411 7.649242 BFGS: 77 12:55:53 -619.584843 7.583346 BFGS: 78 12:55:53 -620.962962 7.545893 BFGS: 79 12:55:53 -622.304058 7.515902 BFGS: 80 12:55:53 -623.615746 7.489915 BFGS: 81 12:55:53 -624.902422 7.465627 BFGS: 82 12:55:54 -626.167495 7.443454 BFGS: 83 12:55:54 -627.413786 7.419903 BFGS: 84 12:55:54 -628.643830 7.398450 BFGS: 85 12:55:54 -629.859034 7.374636 BFGS: 86 12:55:54 -631.061409 7.350602 BFGS: 87 12:55:54 -632.252206 7.326317 BFGS: 88 12:55:55 -633.432510 7.303937 BFGS: 89 12:55:55 -634.603257 7.279021 BFGS: 90 12:55:55 -635.765170 7.253859 BFGS: 91 12:55:55 -636.918814 7.228426 BFGS: 92 12:55:55 -638.064684 7.202703 BFGS: 93 12:55:56 -639.203205 7.176675 BFGS: 94 12:55:56 -640.334743 7.150331 BFGS: 95 12:55:56 -641.459606 7.123657 BFGS: 96 12:55:57 -642.578060 7.096639 BFGS: 97 12:55:58 -643.690327 7.069265 BFGS: 98 12:55:59 -644.796595 7.041520 BFGS: 99 12:55:59 -645.897020 7.013389 BFGS: 100 12:56:00 -646.991730 6.984857 BFGS: 101 12:56:00 -648.081020 6.958105 BFGS: 102 12:56:00 -649.164457 6.928570 BFGS: 103 12:56:00 -650.242616 6.898669 BFGS: 104 12:56:00 -651.315452 6.868342 BFGS: 105 12:56:01 -652.382949 6.837551 BFGS: 106 12:56:01 -653.445098 6.806268 BFGS: 107 12:56:01 -654.501888 6.774470 BFGS: 108 12:56:01 -655.553300 6.742137 BFGS: 109 12:56:01 -656.599310 6.709249 BFGS: 110 12:56:02 -657.639884 6.675788 BFGS: 111 12:56:02 -658.674978 6.641734 BFGS: 112 12:56:02 -659.704542 6.607067 BFGS: 113 12:56:02 -660.728517 6.571770 BFGS: 114 12:56:03 -661.746837 6.535823 BFGS: 115 12:56:03 -662.759730 6.501427 BFGS: 116 12:56:03 -663.766997 6.466374 BFGS: 117 12:56:04 -664.768561 6.428324 BFGS: 118 12:56:04 -665.764157 6.389583 BFGS: 119 12:56:04 -666.753668 6.350110 BFGS: 120 12:56:04 -667.736990 6.309877 BFGS: 121 12:56:04 -668.714018 6.268862 BFGS: 122 12:56:04 -669.684643 6.227043 BFGS: 123 12:56:05 -670.648827 6.185926 BFGS: 124 12:56:05 -671.606554 6.142457 BFGS: 125 12:56:05 -672.557520 6.098131 BFGS: 126 12:56:05 -673.501606 6.055977 BFGS: 127 12:56:05 -674.438982 6.009839 BFGS: 128 12:56:05 -675.369279 5.962815 BFGS: 129 12:56:05 -676.292494 5.917107 BFGS: 130 12:56:05 -677.208433 5.868168 BFGS: 131 12:56:05 -678.116879 5.818310 BFGS: 132 12:56:05 -679.017642 5.767482 BFGS: 133 12:56:05 -679.910631 5.717897 BFGS: 134 12:56:06 -680.796114 5.665098 BFGS: 135 12:56:06 -681.673391 5.613472 BFGS: 136 12:56:06 -682.542580 5.558486 BFGS: 137 12:56:06 -683.403344 5.504694 BFGS: 138 12:56:06 -684.255915 5.447601 BFGS: 139 12:56:06 -685.099563 5.389382 BFGS: 140 12:56:06 -685.934151 5.330026 BFGS: 141 12:56:06 -686.759523 5.269520 BFGS: 142 12:56:06 -687.575606 5.208622 BFGS: 143 12:56:06 -688.382071 5.145739 BFGS: 144 12:56:06 -689.178837 5.081674 BFGS: 145 12:56:06 -689.965700 5.016401 BFGS: 146 12:56:06 -690.742723 4.952165 BFGS: 147 12:56:06 -691.509592 4.887557 BFGS: 148 12:56:06 -692.266081 4.818463 BFGS: 149 12:56:07 -693.012002 4.748138 BFGS: 150 12:56:07 -693.747083 4.676533 BFGS: 151 12:56:07 -694.471087 4.603618 BFGS: 152 12:56:07 -695.183787 4.529370 BFGS: 153 12:56:07 -695.884965 4.453771 BFGS: 154 12:56:07 -696.574400 4.376801 BFGS: 155 12:56:07 -697.251872 4.298443 BFGS: 156 12:56:07 -697.917158 4.218678 BFGS: 157 12:56:07 -698.570033 4.137489 BFGS: 158 12:56:07 -699.210269 4.054858 BFGS: 159 12:56:07 -699.837735 3.971550 BFGS: 160 12:56:07 -700.452160 3.886011 BFGS: 161 12:56:08 -701.053222 3.798966 BFGS: 162 12:56:08 -701.640696 3.710401 BFGS: 163 12:56:08 -702.214346 3.620301 BFGS: 164 12:56:08 -702.773931 3.528648 BFGS: 165 12:56:08 -703.319204 3.435424 BFGS: 166 12:56:08 -703.849915 3.340611 BFGS: 167 12:56:08 -704.365812 3.244189 BFGS: 168 12:56:08 -704.866638 3.146140 BFGS: 169 12:56:08 -705.352134 3.046444 BFGS: 170 12:56:08 -705.822037 2.945083 BFGS: 171 12:56:08 -706.276083 2.842038 BFGS: 172 12:56:08 -706.714002 2.737289 BFGS: 173 12:56:09 -707.135525 2.630816 BFGS: 174 12:56:09 -707.540377 2.522602 BFGS: 175 12:56:09 -707.928280 2.412625 BFGS: 176 12:56:09 -708.298956 2.300866 BFGS: 177 12:56:09 -708.652121 2.187307 BFGS: 178 12:56:09 -708.987558 2.073509 BFGS: 179 12:56:09 -709.305357 1.958626 BFGS: 180 12:56:09 -709.604884 1.840310 BFGS: 181 12:56:09 -709.885746 1.719318 BFGS: 182 12:56:09 -710.147646 1.596439 BFGS: 183 12:56:09 -710.390278 1.471648 BFGS: 184 12:56:09 -710.613336 1.344924 BFGS: 185 12:56:09 -710.816512 1.216248 BFGS: 186 12:56:10 -710.999495 1.085604 BFGS: 187 12:56:10 -711.161969 0.952975 BFGS: 188 12:56:10 -711.303615 0.818346 BFGS: 189 12:56:10 -711.424294 0.684039 BFGS: 190 12:56:10 -711.523696 0.545299 BFGS: 191 12:56:10 -711.601319 0.404622 BFGS: 192 12:56:10 -711.656808 0.261962 BFGS: 193 12:56:10 -711.689819 0.117351 BFGS: 194 12:56:10 -711.700078 0.040964 BFGS: 195 12:56:10 -711.700291 0.038110 BFGS: 196 12:56:10 -711.701873 0.020714 BFGS: 197 12:56:10 -711.701909 0.011278 BFGS: 198 12:56:11 -711.701927 0.000701 BFGS: 199 12:56:11 -711.701927 0.000183 BFGS: 200 12:56:11 -711.701927 0.000063 BFGS: 201 12:56:11 -711.701927 0.000063 BFGS: 202 12:56:11 -711.701927 0.000034 BFGS: 203 12:56:11 -711.701927 0.000010 BFGS: 204 12:56:11 -711.701927 0.000000 BFGS: 205 12:56:11 -711.701927 0.000000 BFGS: 206 12:56:11 -711.701927 0.000000 Minimization converged after 206 steps. Maximum force component: 4.023653540374998e-09 eV/Angstrom Maximum stress component: 6.76478789136857e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', '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', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.97619032e-53 5.00000000e-01] [2.37142839e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.37142839e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.97619032e-53 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [3.49211675e-01 0.00000000e+00 2.50000000e-01] [1.50788325e-01 0.00000000e+00 7.50000000e-01] [6.50788325e-01 5.00000000e-01 2.50000000e-01] [8.49211675e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.49211675e-01 0.00000000e+00] [7.50000000e-01 1.50788325e-01 4.06117992e-36] [2.50000000e-01 6.50788325e-01 5.00000000e-01] [7.50000000e-01 8.49211675e-01 5.00000000e-01] [1.97759641e-33 2.50000000e-01 3.49211675e-01] [0.00000000e+00 7.50000000e-01 1.50788325e-01] [5.00000000e-01 2.50000000e-01 6.50788325e-01] [5.00000000e-01 7.50000000e-01 8.49211675e-01] [6.50788325e-01 2.73338736e-33 7.50000000e-01] [8.49211675e-01 2.74499122e-33 2.50000000e-01] [3.49211675e-01 5.00000000e-01 7.50000000e-01] [1.50788325e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 6.50788325e-01 0.00000000e+00] [2.50000000e-01 8.49211675e-01 9.70321990e-36] [7.50000000e-01 3.49211675e-01 5.00000000e-01] [2.50000000e-01 1.50788325e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 6.50788325e-01] [2.00082390e-33 2.50000000e-01 8.49211675e-01] [5.00000000e-01 7.50000000e-01 3.49211675e-01] [5.00000000e-01 2.50000000e-01 1.50788325e-01] [9.45244255e-01 1.95376394e-01 1.22902568e-01] [5.54755745e-01 8.04623606e-01 6.22902568e-01] [5.47557446e-02 6.95376394e-01 3.77097432e-01] [4.45244255e-01 3.04623606e-01 8.77097432e-01] [1.22902568e-01 9.45244255e-01 1.95376394e-01] [6.22902568e-01 5.54755745e-01 8.04623606e-01] [3.77097432e-01 5.47557446e-02 6.95376394e-01] [8.77097432e-01 4.45244255e-01 3.04623606e-01] [1.95376394e-01 1.22902568e-01 9.45244255e-01] [8.04623606e-01 6.22902568e-01 5.54755745e-01] [6.95376394e-01 3.77097432e-01 5.47557446e-02] [3.04623606e-01 8.77097432e-01 4.45244255e-01] [4.45244255e-01 6.95376394e-01 6.22902568e-01] [5.47557446e-02 3.04623606e-01 1.22902568e-01] [5.54755745e-01 1.95376394e-01 8.77097432e-01] [9.45244255e-01 8.04623606e-01 3.77097432e-01] [6.22902568e-01 4.45244255e-01 6.95376394e-01] [1.22902568e-01 5.47557446e-02 3.04623606e-01] [8.77097432e-01 5.54755745e-01 1.95376394e-01] [3.77097432e-01 9.45244255e-01 8.04623606e-01] [6.95376394e-01 6.22902568e-01 4.45244255e-01] [3.04623606e-01 1.22902568e-01 5.47557446e-02] [1.95376394e-01 8.77097432e-01 5.54755745e-01] [8.04623606e-01 3.77097432e-01 9.45244255e-01] [5.47557446e-02 8.04623606e-01 8.77097432e-01] [4.45244255e-01 1.95376394e-01 3.77097432e-01] [9.45244255e-01 3.04623606e-01 6.22902568e-01] [5.54755745e-01 6.95376394e-01 1.22902568e-01] [8.77097432e-01 5.47557446e-02 8.04623606e-01] [3.77097432e-01 4.45244255e-01 1.95376394e-01] [6.22902568e-01 9.45244255e-01 3.04623606e-01] [1.22902568e-01 5.54755745e-01 6.95376394e-01] [8.04623606e-01 8.77097432e-01 5.47557446e-02] [1.95376394e-01 3.77097432e-01 4.45244255e-01] [3.04623606e-01 6.22902568e-01 9.45244255e-01] [6.95376394e-01 1.22902568e-01 5.54755745e-01] [5.54755745e-01 3.04623606e-01 3.77097432e-01] [9.45244255e-01 6.95376394e-01 8.77097432e-01] [4.45244255e-01 8.04623606e-01 1.22902568e-01] [5.47557446e-02 1.95376394e-01 6.22902568e-01] [3.77097432e-01 5.54755745e-01 3.04623606e-01] [8.77097432e-01 9.45244255e-01 6.95376394e-01] [1.22902568e-01 4.45244255e-01 8.04623606e-01] [6.22902568e-01 5.47557446e-02 1.95376394e-01] [3.04623606e-01 3.77097432e-01 5.54755745e-01] [6.95376394e-01 8.77097432e-01 9.45244255e-01] [8.04623606e-01 1.22902568e-01 4.45244255e-01] [1.95376394e-01 6.22902568e-01 5.47557446e-02]] cellpar = Cell([[8.453021572360889, 9.749148982182582e-37, 0.0], [-3.809211244992975e-36, 8.453021572360889, 0.0], [0.0, 0.0, 8.453021572360889]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.47487091e-09 -2.22275275e-30 -6.94610234e-31] [-1.47487091e-09 2.22275275e-30 3.05628503e-30] [-1.47487091e-09 3.88981731e-30 -2.77844094e-31] [ 1.47487091e-09 1.66706456e-30 -4.72334959e-30] [-5.83472597e-30 1.47487091e-09 4.16766141e-30] [ 4.44550550e-30 -1.47487091e-09 3.33412912e-30] [ 2.74588108e-30 -1.47487091e-09 1.38922047e-30] [ 2.77844094e-31 1.47487091e-09 2.22275275e-30] [ 2.22275275e-30 -5.00119369e-30 1.47487091e-09] [ 1.11137637e-30 5.38322932e-31 -1.47487091e-09] [ 5.00119369e-30 -5.27903778e-30 -1.47487091e-09] [ 2.36167480e-30 4.02873936e-30 1.47487091e-09] [-1.47487091e-09 -1.11137637e-30 2.77844094e-30] [ 1.47487091e-09 1.70101733e-46 -6.66825825e-30] [ 1.47487091e-09 2.22275275e-30 0.00000000e+00] [-1.47487091e-09 -1.70101733e-46 2.22275275e-30] [-1.22251401e-29 -1.47487091e-09 -5.55688187e-30] [ 1.22251401e-29 1.47487091e-09 4.44550550e-30] [ 6.66825825e-30 1.47487091e-09 -3.33412912e-30] [-2.22275275e-30 -1.47487091e-09 -8.89101100e-30] [-5.55688187e-30 -3.33412912e-30 -1.47487091e-09] [ 4.44550550e-30 3.33412912e-30 1.47487091e-09] [-3.33412912e-30 2.22275275e-30 1.47487091e-09] [-5.00119369e-30 2.22275275e-30 -1.47487091e-09] [-3.33287613e-09 -4.02365354e-09 -3.71438978e-09] [ 3.33287613e-09 4.02365354e-09 -3.71438978e-09] [ 3.33287613e-09 -4.02365354e-09 3.71438978e-09] [-3.33287613e-09 4.02365354e-09 3.71438978e-09] [-3.71438978e-09 -3.33287613e-09 -4.02365354e-09] [-3.71438978e-09 3.33287613e-09 4.02365354e-09] [ 3.71438978e-09 3.33287613e-09 -4.02365354e-09] [ 3.71438978e-09 -3.33287613e-09 4.02365354e-09] [-4.02365354e-09 -3.71438978e-09 -3.33287613e-09] [ 4.02365354e-09 -3.71438978e-09 3.33287613e-09] [-4.02365354e-09 3.71438978e-09 3.33287613e-09] [ 4.02365354e-09 3.71438978e-09 -3.33287613e-09] [-3.33287613e-09 -4.02365354e-09 -3.71438978e-09] [ 3.33287613e-09 4.02365354e-09 -3.71438978e-09] [ 3.33287613e-09 -4.02365354e-09 3.71438978e-09] [-3.33287613e-09 4.02365354e-09 3.71438978e-09] [-3.71438978e-09 -3.33287613e-09 -4.02365354e-09] [-3.71438978e-09 3.33287613e-09 4.02365354e-09] [ 3.71438978e-09 3.33287613e-09 -4.02365354e-09] [ 3.71438978e-09 -3.33287613e-09 4.02365354e-09] [-4.02365354e-09 -3.71438978e-09 -3.33287613e-09] [ 4.02365354e-09 -3.71438978e-09 3.33287613e-09] [-4.02365354e-09 3.71438978e-09 3.33287613e-09] [ 4.02365354e-09 3.71438978e-09 -3.33287613e-09] [ 3.33287613e-09 4.02365354e-09 3.71438978e-09] [-3.33287613e-09 -4.02365354e-09 3.71438978e-09] [-3.33287613e-09 4.02365354e-09 -3.71438978e-09] [ 3.33287613e-09 -4.02365354e-09 -3.71438978e-09] [ 3.71438978e-09 3.33287613e-09 4.02365354e-09] [ 3.71438978e-09 -3.33287613e-09 -4.02365354e-09] [-3.71438978e-09 -3.33287613e-09 4.02365354e-09] [-3.71438978e-09 3.33287613e-09 -4.02365354e-09] [ 4.02365354e-09 3.71438978e-09 3.33287613e-09] [-4.02365354e-09 3.71438978e-09 -3.33287613e-09] [ 4.02365354e-09 -3.71438978e-09 -3.33287613e-09] [-4.02365354e-09 -3.71438978e-09 3.33287613e-09] [ 3.33287613e-09 4.02365354e-09 3.71438978e-09] [-3.33287613e-09 -4.02365354e-09 3.71438978e-09] [-3.33287613e-09 4.02365354e-09 -3.71438978e-09] [ 3.33287613e-09 -4.02365354e-09 -3.71438978e-09] [ 3.71438978e-09 3.33287613e-09 4.02365354e-09] [ 3.71438978e-09 -3.33287613e-09 -4.02365354e-09] [-3.71438978e-09 -3.33287613e-09 4.02365354e-09] [-3.71438978e-09 3.33287613e-09 -4.02365354e-09] [ 4.02365354e-09 3.71438978e-09 3.33287613e-09] [-4.02365354e-09 3.71438978e-09 -3.33287613e-09] [ 4.02365354e-09 -3.71438978e-09 -3.33287613e-09] [-4.02365354e-09 -3.71438978e-09 3.33287613e-09]] stress = [-6.76478789e-12 -6.76478789e-12 -6.76478789e-12 0.00000000e+00 0.00000000e+00 9.20015688e-34] energy per atom = -8.896274085237469 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0