element(s): ['Fe', '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: ['9.4331', '0.78839716', '0.86755379', '0.41038984', '0.36302195'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.78839716 0. 0.25 ] [0.36755379 0.91038984 0.86302195]] spacegroup = 206 cell = [[9.4331, 0, 0], [0, 9.4331, 0], [0, 0, 9.4331]] ========================================= Step Time Energy fmax BFGS: 0 12:55:45 -664.534845 7.510637 BFGS: 1 12:55:45 -669.478800 7.526916 BFGS: 2 12:55:45 -671.656900 7.485302 BFGS: 3 12:55:45 -673.239706 7.437355 BFGS: 4 12:55:46 -674.599524 7.389579 BFGS: 5 12:55:46 -675.850838 7.345340 BFGS: 6 12:55:46 -677.039929 7.298916 BFGS: 7 12:55:47 -678.189346 7.252961 BFGS: 8 12:55:47 -679.311870 7.210285 BFGS: 9 12:55:47 -680.415568 7.171007 BFGS: 10 12:55:47 -681.504483 7.131925 BFGS: 11 12:55:47 -682.581610 7.087164 BFGS: 12 12:55:48 -683.648536 7.042521 BFGS: 13 12:55:48 -684.707294 7.000935 BFGS: 14 12:55:48 -685.758532 6.956562 BFGS: 15 12:55:48 -686.802942 6.912300 BFGS: 16 12:55:49 -687.841219 6.868167 BFGS: 17 12:55:49 -688.873899 6.824172 BFGS: 18 12:55:49 -689.901421 6.780328 BFGS: 19 12:55:49 -690.924308 6.738062 BFGS: 20 12:55:50 -691.942790 6.694569 BFGS: 21 12:55:50 -692.957824 6.654278 BFGS: 22 12:55:50 -693.969348 6.611493 BFGS: 23 12:55:50 -694.977434 6.569002 BFGS: 24 12:55:50 -695.982456 6.526868 BFGS: 25 12:55:51 -696.984789 6.485154 BFGS: 26 12:55:51 -697.984820 6.443922 BFGS: 27 12:55:51 -698.982960 6.403240 BFGS: 28 12:55:52 -699.979643 6.363176 BFGS: 29 12:55:52 -700.975324 6.323801 BFGS: 30 12:55:53 -701.970471 6.285181 BFGS: 31 12:55:53 -702.965558 6.247379 BFGS: 32 12:55:53 -703.961049 6.210447 BFGS: 33 12:55:53 -704.957378 6.174422 BFGS: 34 12:55:54 -705.954919 6.139316 BFGS: 35 12:55:54 -706.953943 6.105104 BFGS: 36 12:55:55 -707.954523 6.071695 BFGS: 37 12:55:55 -708.956230 6.038827 BFGS: 38 12:55:55 -709.960935 6.007140 BFGS: 39 12:55:55 -710.970427 5.977116 BFGS: 40 12:55:56 -711.986670 5.949237 BFGS: 41 12:55:56 -713.011879 5.924025 BFGS: 42 12:55:56 -714.048647 5.905014 BFGS: 43 12:55:57 -715.099099 5.888156 BFGS: 44 12:55:57 -716.166972 5.877255 BFGS: 45 12:55:58 -717.255593 5.872877 BFGS: 46 12:55:58 -718.367084 5.869598 BFGS: 47 12:55:59 -719.504180 5.872521 BFGS: 48 12:55:59 -720.669391 5.882096 BFGS: 49 12:55:59 -721.864858 5.898697 BFGS: 50 12:55:59 -723.092177 5.922571 BFGS: 51 12:56:00 -724.352291 5.953819 BFGS: 52 12:56:00 -725.645443 5.992387 BFGS: 53 12:56:00 -726.971174 6.038062 BFGS: 54 12:56:00 -728.328567 6.093484 BFGS: 55 12:56:01 -729.717157 6.152339 BFGS: 56 12:56:01 -731.133487 6.216879 BFGS: 57 12:56:01 -732.575312 6.286497 BFGS: 58 12:56:01 -734.040210 6.360529 BFGS: 59 12:56:01 -735.525787 6.438309 BFGS: 60 12:56:02 -737.030200 6.522199 BFGS: 61 12:56:02 -738.551300 6.605396 BFGS: 62 12:56:02 -740.087373 6.690723 BFGS: 63 12:56:02 -741.638423 6.783888 BFGS: 64 12:56:02 -743.204057 6.872389 BFGS: 65 12:56:03 -744.780995 6.961575 BFGS: 66 12:56:03 -746.369268 7.051344 BFGS: 67 12:56:03 -747.968992 7.141572 BFGS: 68 12:56:03 -749.580582 7.232206 BFGS: 69 12:56:03 -751.204745 7.323262 BFGS: 70 12:56:04 -752.842456 7.414822 BFGS: 71 12:56:04 -754.494938 7.507019 BFGS: 72 12:56:04 -756.163649 7.600036 BFGS: 73 12:56:04 -757.852015 7.700435 BFGS: 74 12:56:04 -759.560803 7.798716 BFGS: 75 12:56:04 -761.291562 7.895646 BFGS: 76 12:56:04 -763.046924 7.994571 BFGS: 77 12:56:04 -764.829639 8.095828 BFGS: 78 12:56:04 -766.642931 8.202844 BFGS: 79 12:56:04 -768.492464 8.313290 BFGS: 80 12:56:05 -770.381238 8.424595 BFGS: 81 12:56:05 -772.314127 8.543042 BFGS: 82 12:56:05 -774.297507 8.663424 BFGS: 83 12:56:05 -776.336869 8.789261 BFGS: 84 12:56:05 -778.442030 8.934052 BFGS: 85 12:56:05 -780.629636 9.074493 BFGS: 86 12:56:05 -782.905484 9.225928 BFGS: 87 12:56:05 -785.288236 9.383890 BFGS: 88 12:56:05 -787.795865 9.552342 BFGS: 89 12:56:05 -790.454886 9.732771 BFGS: 90 12:56:05 -793.299282 9.926709 BFGS: 91 12:56:05 -796.372718 10.135638 BFGS: 92 12:56:05 -799.731091 10.360794 BFGS: 93 12:56:06 -803.445159 10.602860 BFGS: 94 12:56:06 -807.602968 10.861584 BFGS: 95 12:56:06 -812.312003 11.138410 BFGS: 96 12:56:06 -817.701557 11.426718 BFGS: 97 12:56:06 -823.920157 11.717210 BFGS: 98 12:56:06 -831.133188 12.001717 BFGS: 99 12:56:06 -839.465854 12.255171 BFGS: 100 12:56:06 -848.779016 12.427970 BFGS: 101 12:56:06 -857.395582 12.426292 BFGS: 102 12:56:06 -862.408749 12.315911 BFGS: 103 12:56:06 -865.631045 12.221515 BFGS: 104 12:56:07 -868.257931 12.145450 BFGS: 105 12:56:07 -870.635045 12.080889 BFGS: 106 12:56:07 -872.877585 12.022883 BFGS: 107 12:56:07 -875.034280 11.971741 BFGS: 108 12:56:07 -877.127748 11.919434 BFGS: 109 12:56:07 -879.173409 11.868142 BFGS: 110 12:56:07 -881.179581 11.817078 BFGS: 111 12:56:07 -883.151863 11.765717 BFGS: 112 12:56:07 -885.094217 11.713706 BFGS: 113 12:56:07 -887.009539 11.660813 BFGS: 114 12:56:07 -888.900004 11.606891 BFGS: 115 12:56:07 -890.767284 11.551846 BFGS: 116 12:56:07 -892.612690 11.495622 BFGS: 117 12:56:08 -894.437271 11.438190 BFGS: 118 12:56:08 -896.242053 11.381037 BFGS: 119 12:56:08 -898.027563 11.321188 BFGS: 120 12:56:08 -899.794417 11.260103 BFGS: 121 12:56:08 -901.543188 11.197800 BFGS: 122 12:56:08 -903.274372 11.134295 BFGS: 123 12:56:08 -904.988932 11.072741 BFGS: 124 12:56:08 -906.686747 11.006916 BFGS: 125 12:56:08 -908.368153 10.939899 BFGS: 126 12:56:08 -910.033536 10.871722 BFGS: 127 12:56:08 -911.683231 10.802402 BFGS: 128 12:56:08 -913.317546 10.731952 BFGS: 129 12:56:08 -914.936769 10.660381 BFGS: 130 12:56:08 -916.541166 10.587697 BFGS: 131 12:56:08 -918.131240 10.520080 BFGS: 132 12:56:09 -919.707152 10.445107 BFGS: 133 12:56:09 -921.269240 10.369136 BFGS: 134 12:56:09 -922.817528 10.292090 BFGS: 135 12:56:09 -924.352147 10.213954 BFGS: 136 12:56:09 -925.873250 10.134727 BFGS: 137 12:56:09 -927.380986 10.054410 BFGS: 138 12:56:09 -928.875498 9.973002 BFGS: 139 12:56:09 -930.356916 9.890503 BFGS: 140 12:56:09 -931.825358 9.806909 BFGS: 141 12:56:09 -933.280929 9.722218 BFGS: 142 12:56:09 -934.723722 9.636425 BFGS: 143 12:56:09 -936.154582 9.555884 BFGS: 144 12:56:09 -937.573548 9.467933 BFGS: 145 12:56:09 -938.979568 9.378791 BFGS: 146 12:56:10 -940.372931 9.288530 BFGS: 147 12:56:10 -941.753732 9.197142 BFGS: 148 12:56:10 -943.122020 9.104612 BFGS: 149 12:56:10 -944.477812 9.010927 BFGS: 150 12:56:10 -945.821108 8.916073 BFGS: 151 12:56:10 -947.151889 8.820039 BFGS: 152 12:56:10 -948.470123 8.722810 BFGS: 153 12:56:10 -949.775765 8.624374 BFGS: 154 12:56:10 -951.068756 8.524716 BFGS: 155 12:56:10 -952.349203 8.430218 BFGS: 156 12:56:10 -953.618144 8.327978 BFGS: 157 12:56:10 -954.874110 8.224570 BFGS: 158 12:56:10 -956.116951 8.119888 BFGS: 159 12:56:10 -957.346600 8.013915 BFGS: 160 12:56:11 -958.562955 7.906629 BFGS: 161 12:56:11 -959.765894 7.798010 BFGS: 162 12:56:11 -960.955280 7.688039 BFGS: 163 12:56:11 -962.131209 7.579916 BFGS: 164 12:56:11 -963.293598 7.470531 BFGS: 165 12:56:11 -964.443237 7.366331 BFGS: 166 12:56:11 -965.580951 7.250919 BFGS: 167 12:56:11 -966.702914 7.133691 BFGS: 168 12:56:11 -967.809984 7.015120 BFGS: 169 12:56:11 -968.901963 6.895069 BFGS: 170 12:56:11 -969.978850 6.776624 BFGS: 171 12:56:11 -971.040629 6.653587 BFGS: 172 12:56:11 -972.086725 6.528952 BFGS: 173 12:56:12 -973.117191 6.408964 BFGS: 174 12:56:12 -974.131901 6.281173 BFGS: 175 12:56:12 -975.130320 6.151742 BFGS: 176 12:56:12 -976.112059 6.020630 BFGS: 177 12:56:12 -977.076797 5.887824 BFGS: 178 12:56:12 -978.024206 5.753301 BFGS: 179 12:56:12 -978.953954 5.617037 BFGS: 180 12:56:12 -979.865705 5.479006 BFGS: 181 12:56:12 -980.760082 5.345981 BFGS: 182 12:56:12 -981.634368 5.204302 BFGS: 183 12:56:12 -982.490720 5.061083 BFGS: 184 12:56:12 -983.327751 4.915802 BFGS: 185 12:56:12 -984.145176 4.768635 BFGS: 186 12:56:12 -984.942463 4.619517 BFGS: 187 12:56:13 -985.719230 4.470018 BFGS: 188 12:56:13 -986.475059 4.316962 BFGS: 189 12:56:13 -987.209541 4.161921 BFGS: 190 12:56:13 -987.922152 4.004834 BFGS: 191 12:56:13 -988.612457 3.845698 BFGS: 192 12:56:13 -989.279992 3.684483 BFGS: 193 12:56:13 -989.924619 3.527490 BFGS: 194 12:56:13 -990.545678 3.362057 BFGS: 195 12:56:13 -991.142788 3.194527 BFGS: 196 12:56:13 -991.715203 3.024769 BFGS: 197 12:56:13 -992.262463 2.852839 BFGS: 198 12:56:13 -992.784018 2.678703 BFGS: 199 12:56:13 -993.279744 2.512524 BFGS: 200 12:56:13 -993.750167 2.333947 BFGS: 201 12:56:13 -994.192599 2.152891 BFGS: 202 12:56:14 -994.607146 1.969808 BFGS: 203 12:56:14 -994.993745 1.791356 BFGS: 204 12:56:14 -995.350936 1.605381 BFGS: 205 12:56:14 -995.679277 1.415885 BFGS: 206 12:56:14 -995.977338 1.224015 BFGS: 207 12:56:14 -996.244634 1.030122 BFGS: 208 12:56:14 -996.480378 0.834170 BFGS: 209 12:56:14 -996.684223 0.726502 BFGS: 210 12:56:14 -996.855270 0.663239 BFGS: 211 12:56:14 -996.992796 0.589202 BFGS: 212 12:56:14 -997.096037 0.510589 BFGS: 213 12:56:14 -997.164642 0.439840 BFGS: 214 12:56:14 -997.199486 0.366349 BFGS: 215 12:56:14 -997.210965 0.379324 BFGS: 216 12:56:14 -997.256749 0.330146 BFGS: 217 12:56:15 -997.282025 0.179722 BFGS: 218 12:56:15 -997.291036 0.035503 BFGS: 219 12:56:15 -997.291859 0.008039 BFGS: 220 12:56:15 -997.291896 0.002169 BFGS: 221 12:56:15 -997.291897 0.000868 BFGS: 222 12:56:15 -997.291897 0.000111 BFGS: 223 12:56:15 -997.291897 0.000030 BFGS: 224 12:56:15 -997.291897 0.000009 BFGS: 225 12:56:15 -997.291897 0.000000 BFGS: 226 12:56:15 -997.291897 0.000000 BFGS: 227 12:56:15 -997.291897 0.000000 BFGS: 228 12:56:15 -997.291897 0.000000 Minimization converged after 228 steps. Maximum force component: 3.350070021142979e-09 eV/Angstrom Maximum stress component: 5.828596754557181e-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', '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 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [8.48756779e-01 3.34645244e-33 2.50000000e-01] [6.51243221e-01 3.34968564e-33 7.50000000e-01] [1.51243221e-01 5.00000000e-01 2.50000000e-01] [3.48756779e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.48756779e-01 1.99902139e-38] [7.50000000e-01 6.51243221e-01 3.93617758e-37] [2.50000000e-01 1.51243221e-01 5.00000000e-01] [7.50000000e-01 3.48756779e-01 5.00000000e-01] [1.62175196e-33 2.50000000e-01 8.48756779e-01] [0.00000000e+00 7.50000000e-01 6.51243221e-01] [5.00000000e-01 2.50000000e-01 1.51243221e-01] [5.00000000e-01 7.50000000e-01 3.48756779e-01] [1.51243221e-01 0.00000000e+00 7.50000000e-01] [3.48756779e-01 0.00000000e+00 2.50000000e-01] [8.48756779e-01 5.00000000e-01 7.50000000e-01] [6.51243221e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 1.51243221e-01 5.08614902e-37] [2.50000000e-01 3.48756779e-01 2.64492349e-36] [7.50000000e-01 8.48756779e-01 5.00000000e-01] [2.50000000e-01 6.51243221e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 1.51243221e-01] [1.23249196e-33 2.50000000e-01 3.48756779e-01] [5.00000000e-01 7.50000000e-01 8.48756779e-01] [5.00000000e-01 2.50000000e-01 6.51243221e-01] [3.75820090e-01 9.44035742e-01 8.06591562e-01] [1.24179910e-01 5.59642580e-02 3.06591562e-01] [6.24179910e-01 4.44035742e-01 6.93408438e-01] [8.75820090e-01 5.55964258e-01 1.93408438e-01] [8.06591562e-01 3.75820090e-01 9.44035742e-01] [3.06591562e-01 1.24179910e-01 5.59642580e-02] [6.93408438e-01 6.24179910e-01 4.44035742e-01] [1.93408438e-01 8.75820090e-01 5.55964258e-01] [9.44035742e-01 8.06591562e-01 3.75820090e-01] [5.59642580e-02 3.06591562e-01 1.24179910e-01] [4.44035742e-01 6.93408438e-01 6.24179910e-01] [5.55964258e-01 1.93408438e-01 8.75820090e-01] [8.75820090e-01 4.44035742e-01 3.06591562e-01] [6.24179910e-01 5.55964258e-01 8.06591562e-01] [1.24179910e-01 9.44035742e-01 1.93408438e-01] [3.75820090e-01 5.59642580e-02 6.93408438e-01] [3.06591562e-01 8.75820090e-01 4.44035742e-01] [8.06591562e-01 6.24179910e-01 5.55964258e-01] [1.93408438e-01 1.24179910e-01 9.44035742e-01] [6.93408438e-01 3.75820090e-01 5.59642580e-02] [4.44035742e-01 3.06591562e-01 8.75820090e-01] [5.55964258e-01 8.06591562e-01 6.24179910e-01] [9.44035742e-01 1.93408438e-01 1.24179910e-01] [5.59642580e-02 6.93408438e-01 3.75820090e-01] [6.24179910e-01 5.59642580e-02 1.93408438e-01] [8.75820090e-01 9.44035742e-01 6.93408438e-01] [3.75820090e-01 5.55964258e-01 3.06591562e-01] [1.24179910e-01 4.44035742e-01 8.06591562e-01] [1.93408438e-01 6.24179910e-01 5.59642580e-02] [6.93408438e-01 8.75820090e-01 9.44035742e-01] [3.06591562e-01 3.75820090e-01 5.55964258e-01] [8.06591562e-01 1.24179910e-01 4.44035742e-01] [5.59642580e-02 1.93408438e-01 6.24179910e-01] [9.44035742e-01 6.93408438e-01 8.75820090e-01] [5.55964258e-01 3.06591562e-01 3.75820090e-01] [4.44035742e-01 8.06591562e-01 1.24179910e-01] [1.24179910e-01 5.55964258e-01 6.93408438e-01] [3.75820090e-01 4.44035742e-01 1.93408438e-01] [8.75820090e-01 5.59642580e-02 8.06591562e-01] [6.24179910e-01 9.44035742e-01 3.06591562e-01] [6.93408438e-01 1.24179910e-01 5.55964258e-01] [1.93408438e-01 3.75820090e-01 4.44035742e-01] [8.06591562e-01 8.75820090e-01 5.59642580e-02] [3.06591562e-01 6.24179910e-01 9.44035742e-01] [5.55964258e-01 6.93408438e-01 1.24179910e-01] [4.44035742e-01 1.93408438e-01 3.75820090e-01] [5.59642580e-02 8.06591562e-01 8.75820090e-01] [9.44035742e-01 3.06591562e-01 6.24179910e-01]] cellpar = Cell([[8.177053079043377, 4.3146701893753975e-36, 0.0], [-9.965741536721883e-37, 8.177053079043377, 0.0], [0.0, 0.0, 8.177053079043377]]) 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] [ 2.60979971e-09 -2.82211890e-30 -8.60074333e-30] [-2.60979971e-09 -7.52565041e-30 1.29011150e-29] [-2.60979971e-09 4.30037166e-30 3.44029733e-29] [ 2.60979971e-09 -6.45055749e-30 -3.44029733e-29] [-3.44029733e-29 2.60979971e-09 -1.29011150e-29] [ 6.23553891e-29 -2.60979971e-09 -1.50513008e-29] [-4.30037166e-29 -2.60979971e-09 -1.12884756e-29] [ 2.15018583e-30 2.60979971e-09 -1.53200740e-29] [-1.88141260e-30 -3.65531591e-29 2.60979971e-09] [-6.18178427e-30 2.58022300e-29 -2.60979971e-09] [ 6.45055749e-30 2.15018583e-29 -2.60979971e-09] [-6.45055749e-30 -3.44029733e-29 2.60979971e-09] [-2.60979971e-09 2.15018583e-30 3.22527875e-29] [ 2.60979971e-09 -1.29011150e-29 -8.17070616e-29] [ 2.60979971e-09 -3.22527875e-30 3.76282520e-30] [-2.60979971e-09 5.91301104e-30 3.44029733e-29] [ 2.36520441e-29 -2.60979971e-09 3.22527875e-30] [-5.59048316e-29 2.60979971e-09 3.22527875e-30] [ 3.22527875e-30 2.60979971e-09 -2.15018583e-30] [ 3.18068002e-46 -2.60979971e-09 -4.30037166e-30] [ 2.15018583e-30 2.58022300e-29 -2.60979971e-09] [-1.29011150e-29 -5.37546458e-29 2.60979971e-09] [ 5.91301104e-30 4.30037166e-30 2.60979971e-09] [ 5.37546458e-30 3.22527875e-29 -2.60979971e-09] [ 4.47740829e-12 3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 -3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 -3.35007002e-09 1.74774807e-09] [-1.74774807e-09 4.47740829e-12 3.35007002e-09] [-1.74774807e-09 -4.47740829e-12 -3.35007002e-09] [ 1.74774807e-09 -4.47740829e-12 3.35007002e-09] [ 1.74774807e-09 4.47740829e-12 -3.35007002e-09] [ 3.35007002e-09 -1.74774807e-09 4.47740829e-12] [-3.35007002e-09 -1.74774807e-09 -4.47740829e-12] [ 3.35007002e-09 1.74774807e-09 -4.47740829e-12] [-3.35007002e-09 1.74774807e-09 4.47740829e-12] [ 4.47740829e-12 3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 -3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 -3.35007002e-09 1.74774807e-09] [-1.74774807e-09 4.47740829e-12 3.35007002e-09] [-1.74774807e-09 -4.47740829e-12 -3.35007002e-09] [ 1.74774807e-09 -4.47740829e-12 3.35007002e-09] [ 1.74774807e-09 4.47740829e-12 -3.35007002e-09] [ 3.35007002e-09 -1.74774807e-09 4.47740829e-12] [-3.35007002e-09 -1.74774807e-09 -4.47740829e-12] [ 3.35007002e-09 1.74774807e-09 -4.47740829e-12] [-3.35007002e-09 1.74774807e-09 4.47740829e-12] [-4.47740829e-12 -3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 -3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 3.35007002e-09 -1.74774807e-09] [ 1.74774807e-09 -4.47740829e-12 -3.35007002e-09] [ 1.74774807e-09 4.47740829e-12 3.35007002e-09] [-1.74774807e-09 4.47740829e-12 -3.35007002e-09] [-1.74774807e-09 -4.47740829e-12 3.35007002e-09] [-3.35007002e-09 1.74774807e-09 -4.47740829e-12] [ 3.35007002e-09 1.74774807e-09 4.47740829e-12] [-3.35007002e-09 -1.74774807e-09 4.47740829e-12] [ 3.35007002e-09 -1.74774807e-09 -4.47740829e-12] [-4.47740829e-12 -3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 3.35007002e-09 1.74774807e-09] [ 4.47740829e-12 -3.35007002e-09 -1.74774807e-09] [-4.47740829e-12 3.35007002e-09 -1.74774807e-09] [ 1.74774807e-09 -4.47740829e-12 -3.35007002e-09] [ 1.74774807e-09 4.47740829e-12 3.35007002e-09] [-1.74774807e-09 4.47740829e-12 -3.35007002e-09] [-1.74774807e-09 -4.47740829e-12 3.35007002e-09] [-3.35007002e-09 1.74774807e-09 -4.47740829e-12] [ 3.35007002e-09 1.74774807e-09 4.47740829e-12] [-3.35007002e-09 -1.74774807e-09 4.47740829e-12] [ 3.35007002e-09 -1.74774807e-09 -4.47740829e-12]] stress = [ 5.82859675e-11 5.82859675e-11 5.82859675e-11 0.00000000e+00 0.00000000e+00 -4.86997578e-65] energy per atom = -12.466148714123454 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0