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 13:36:39 -454.472242 7.4124 BFGS: 1 13:36:40 -466.000862 3.1018 BFGS: 2 13:36:40 -472.949335 3.5038 BFGS: 3 13:36:40 -476.691833 3.7334 BFGS: 4 13:36:41 -478.629533 3.8244 BFGS: 5 13:36:41 -479.742467 3.8530 BFGS: 6 13:36:41 -480.530594 3.8548 BFGS: 7 13:36:42 -481.190147 3.8434 BFGS: 8 13:36:42 -481.792201 3.8264 BFGS: 9 13:36:42 -482.364481 3.8022 BFGS: 10 13:36:42 -482.919552 3.7743 BFGS: 11 13:36:43 -483.463701 3.7438 BFGS: 12 13:36:43 -484.000975 3.7135 BFGS: 13 13:36:43 -484.533186 3.6797 BFGS: 14 13:36:44 -485.061649 3.6448 BFGS: 15 13:36:44 -485.587508 3.6093 BFGS: 16 13:36:44 -486.111598 3.5734 BFGS: 17 13:36:44 -486.634657 3.5380 BFGS: 18 13:36:45 -487.157138 3.5019 BFGS: 19 13:36:45 -487.679644 3.4661 BFGS: 20 13:36:45 -488.202576 3.4307 BFGS: 21 13:36:46 -488.726349 3.3958 BFGS: 22 13:36:46 -489.251357 3.3616 BFGS: 23 13:36:47 -489.777946 3.3281 BFGS: 24 13:36:47 -490.306376 3.2954 BFGS: 25 13:36:47 -490.836761 3.2635 BFGS: 26 13:36:48 -491.368951 3.2324 BFGS: 27 13:36:48 -491.902160 3.2016 BFGS: 28 13:36:49 -492.437796 3.1717 BFGS: 29 13:36:49 -492.977624 3.1431 BFGS: 30 13:36:49 -493.523690 3.1161 BFGS: 31 13:36:50 -494.078410 3.0913 BFGS: 32 13:36:50 -494.644896 3.0707 BFGS: 33 13:36:50 -495.226356 3.0521 BFGS: 34 13:36:50 -495.826667 3.0375 BFGS: 35 13:36:50 -496.450456 3.0279 BFGS: 36 13:36:50 -497.102952 3.0242 BFGS: 37 13:36:51 -497.789905 3.0272 BFGS: 38 13:36:51 -498.517398 3.0381 BFGS: 39 13:36:52 -499.292290 3.0598 BFGS: 40 13:36:53 -500.120288 3.0892 BFGS: 41 13:36:54 -501.005455 3.1288 BFGS: 42 13:36:55 -501.951469 3.1792 BFGS: 43 13:36:55 -502.960183 3.2404 BFGS: 44 13:36:55 -504.031492 3.3123 BFGS: 45 13:36:56 -505.164023 3.3965 BFGS: 46 13:36:57 -506.353429 3.4879 BFGS: 47 13:36:57 -507.594553 3.5876 BFGS: 48 13:36:57 -508.881529 3.6944 BFGS: 49 13:36:58 -510.208310 3.8070 BFGS: 50 13:36:59 -511.569208 3.9243 BFGS: 51 13:37:00 -512.959363 4.0452 BFGS: 52 13:37:00 -514.375090 4.1687 BFGS: 53 13:37:00 -515.814118 4.2942 BFGS: 54 13:37:01 -517.275744 4.4211 BFGS: 55 13:37:01 -518.760915 4.5492 BFGS: 56 13:37:02 -520.272295 4.6787 BFGS: 57 13:37:03 -521.814354 4.8096 BFGS: 58 13:37:03 -523.394076 4.9448 BFGS: 59 13:37:04 -525.020250 5.0830 BFGS: 60 13:37:04 -526.703791 5.2229 BFGS: 61 13:37:04 -528.459361 5.3679 BFGS: 62 13:37:04 -530.307195 5.5218 BFGS: 63 13:37:05 -532.275077 5.6823 BFGS: 64 13:37:05 -534.398085 5.8539 BFGS: 65 13:37:05 -536.728053 6.0395 BFGS: 66 13:37:06 -539.341623 6.2511 BFGS: 67 13:37:06 -542.348020 6.4759 BFGS: 68 13:37:07 -545.911146 6.7269 BFGS: 69 13:37:07 -550.277562 7.0084 BFGS: 70 13:37:07 -555.814821 7.3234 BFGS: 71 13:37:08 -563.063937 7.6713 BFGS: 72 13:37:08 -572.806657 8.0581 BFGS: 73 13:37:08 -585.975033 8.4033 BFGS: 74 13:37:08 -603.026326 8.5363 BFGS: 75 13:37:08 -616.330546 7.8376 BFGS: 76 13:37:09 -618.143411 7.6492 BFGS: 77 13:37:09 -619.584843 7.5833 BFGS: 78 13:37:09 -620.962962 7.5459 BFGS: 79 13:37:09 -622.304058 7.5159 BFGS: 80 13:37:09 -623.615746 7.4899 BFGS: 81 13:37:10 -624.902422 7.4656 BFGS: 82 13:37:10 -626.167495 7.4435 BFGS: 83 13:37:10 -627.413786 7.4199 BFGS: 84 13:37:10 -628.643830 7.3985 BFGS: 85 13:37:10 -629.859034 7.3746 BFGS: 86 13:37:11 -631.061409 7.3506 BFGS: 87 13:37:11 -632.252206 7.3263 BFGS: 88 13:37:12 -633.432510 7.3039 BFGS: 89 13:37:12 -634.603257 7.2790 BFGS: 90 13:37:12 -635.765170 7.2539 BFGS: 91 13:37:12 -636.918814 7.2284 BFGS: 92 13:37:12 -638.064684 7.2027 BFGS: 93 13:37:12 -639.203205 7.1767 BFGS: 94 13:37:13 -640.334743 7.1503 BFGS: 95 13:37:13 -641.459606 7.1237 BFGS: 96 13:37:13 -642.578060 7.0966 BFGS: 97 13:37:13 -643.690327 7.0693 BFGS: 98 13:37:13 -644.796595 7.0415 BFGS: 99 13:37:14 -645.897020 7.0134 BFGS: 100 13:37:14 -646.991730 6.9849 BFGS: 101 13:37:14 -648.081020 6.9581 BFGS: 102 13:37:15 -649.164457 6.9286 BFGS: 103 13:37:15 -650.242616 6.8987 BFGS: 104 13:37:15 -651.315452 6.8683 BFGS: 105 13:37:16 -652.382949 6.8376 BFGS: 106 13:37:16 -653.445098 6.8063 BFGS: 107 13:37:16 -654.501888 6.7745 BFGS: 108 13:37:17 -655.553300 6.7421 BFGS: 109 13:37:17 -656.599310 6.7092 BFGS: 110 13:37:17 -657.639884 6.6758 BFGS: 111 13:37:18 -658.674978 6.6417 BFGS: 112 13:37:18 -659.704542 6.6071 BFGS: 113 13:37:19 -660.728517 6.5718 BFGS: 114 13:37:19 -661.746837 6.5358 BFGS: 115 13:37:19 -662.759730 6.5014 BFGS: 116 13:37:19 -663.766997 6.4664 BFGS: 117 13:37:20 -664.768561 6.4283 BFGS: 118 13:37:20 -665.764157 6.3896 BFGS: 119 13:37:21 -666.753668 6.3501 BFGS: 120 13:37:21 -667.736990 6.3099 BFGS: 121 13:37:21 -668.714018 6.2689 BFGS: 122 13:37:22 -669.684643 6.2270 BFGS: 123 13:37:22 -670.648827 6.1859 BFGS: 124 13:37:22 -671.606554 6.1425 BFGS: 125 13:37:22 -672.557520 6.0981 BFGS: 126 13:37:23 -673.501606 6.0560 BFGS: 127 13:37:23 -674.438982 6.0098 BFGS: 128 13:37:23 -675.369279 5.9628 BFGS: 129 13:37:24 -676.292494 5.9171 BFGS: 130 13:37:25 -677.208433 5.8682 BFGS: 131 13:37:25 -678.116879 5.8183 BFGS: 132 13:37:26 -679.017642 5.7675 BFGS: 133 13:37:26 -679.910631 5.7179 BFGS: 134 13:37:27 -680.796114 5.6651 BFGS: 135 13:37:27 -681.673391 5.6135 BFGS: 136 13:37:28 -682.542580 5.5585 BFGS: 137 13:37:28 -683.403344 5.5047 BFGS: 138 13:37:29 -684.255915 5.4476 BFGS: 139 13:37:29 -685.099563 5.3894 BFGS: 140 13:37:30 -685.934151 5.3300 BFGS: 141 13:37:30 -686.759523 5.2695 BFGS: 142 13:37:31 -687.575606 5.2086 BFGS: 143 13:37:32 -688.382071 5.1457 BFGS: 144 13:37:32 -689.178837 5.0817 BFGS: 145 13:37:33 -689.965700 5.0164 BFGS: 146 13:37:33 -690.742723 4.9522 BFGS: 147 13:37:34 -691.509592 4.8876 BFGS: 148 13:37:34 -692.266081 4.8185 BFGS: 149 13:37:35 -693.012002 4.7481 BFGS: 150 13:37:35 -693.747083 4.6765 BFGS: 151 13:37:35 -694.471087 4.6036 BFGS: 152 13:37:36 -695.183787 4.5294 BFGS: 153 13:37:36 -695.884965 4.4538 BFGS: 154 13:37:37 -696.574400 4.3768 BFGS: 155 13:37:37 -697.251872 4.2984 BFGS: 156 13:37:38 -697.917158 4.2187 BFGS: 157 13:37:38 -698.570033 4.1375 BFGS: 158 13:37:38 -699.210269 4.0549 BFGS: 159 13:37:38 -699.837735 3.9715 BFGS: 160 13:37:38 -700.452160 3.8860 BFGS: 161 13:37:38 -701.053222 3.7990 BFGS: 162 13:37:38 -701.640696 3.7104 BFGS: 163 13:37:39 -702.214346 3.6203 BFGS: 164 13:37:39 -702.773931 3.5286 BFGS: 165 13:37:39 -703.319204 3.4354 BFGS: 166 13:37:39 -703.849915 3.3406 BFGS: 167 13:37:40 -704.365812 3.2442 BFGS: 168 13:37:40 -704.866638 3.1461 BFGS: 169 13:37:40 -705.352134 3.0464 BFGS: 170 13:37:41 -705.822037 2.9451 BFGS: 171 13:37:41 -706.276083 2.8420 BFGS: 172 13:37:42 -706.714002 2.7373 BFGS: 173 13:37:42 -707.135525 2.6308 BFGS: 174 13:37:42 -707.540377 2.5226 BFGS: 175 13:37:43 -707.928280 2.4126 BFGS: 176 13:37:43 -708.298956 2.3009 BFGS: 177 13:37:43 -708.652121 2.1873 BFGS: 178 13:37:44 -708.987558 2.0735 BFGS: 179 13:37:44 -709.305357 1.9586 BFGS: 180 13:37:44 -709.604884 1.8403 BFGS: 181 13:37:45 -709.885746 1.7193 BFGS: 182 13:37:45 -710.147646 1.5964 BFGS: 183 13:37:46 -710.390278 1.4716 BFGS: 184 13:37:46 -710.613336 1.3449 BFGS: 185 13:37:47 -710.816512 1.2162 BFGS: 186 13:37:48 -710.999495 1.0856 BFGS: 187 13:37:48 -711.161969 0.9530 BFGS: 188 13:37:48 -711.303615 0.8183 BFGS: 189 13:37:48 -711.424294 0.6840 BFGS: 190 13:37:48 -711.523696 0.5453 BFGS: 191 13:37:48 -711.601319 0.4046 BFGS: 192 13:37:48 -711.656808 0.2620 BFGS: 193 13:37:49 -711.689819 0.1174 BFGS: 194 13:37:49 -711.700078 0.0410 BFGS: 195 13:37:49 -711.700291 0.0381 BFGS: 196 13:37:49 -711.701873 0.0207 BFGS: 197 13:37:49 -711.701909 0.0113 BFGS: 198 13:37:49 -711.701927 0.0007 BFGS: 199 13:37:49 -711.701927 0.0002 BFGS: 200 13:37:49 -711.701927 0.0001 BFGS: 201 13:37:49 -711.701927 0.0001 BFGS: 202 13:37:50 -711.701927 0.0000 BFGS: 203 13:37:50 -711.701927 0.0000 BFGS: 204 13:37:50 -711.701927 0.0000 BFGS: 205 13:37:50 -711.701927 0.0000 BFGS: 206 13:37:50 -711.701927 0.0000 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