element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF144_210_fg_g Parameter names: ['a', 'x1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5861', '0.84180636', '0.29353498', '0.9957676'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.84180636 0. 0. ] [0.125 0.79353498 0.45646502] [0.125 0.9957676 0.2542324 ]] spacegroup = 210 cell = [[11.5861, 0, 0], [0, 11.5861, 0], [0, 0, 11.5861]] ========================================= Step Time Energy fmax BFGS: 0 17:11:56 -603.800106 13.060800 BFGS: 1 17:11:57 -614.513473 13.502246 BFGS: 2 17:11:57 -623.919173 13.663713 BFGS: 3 17:11:58 -631.357135 12.642625 BFGS: 4 17:11:59 -635.704264 10.940859 BFGS: 5 17:11:59 -638.068291 9.729041 BFGS: 6 17:12:00 -639.712709 8.962309 BFGS: 7 17:12:00 -641.087501 8.434788 BFGS: 8 17:12:01 -642.346571 8.039767 BFGS: 9 17:12:02 -643.551159 7.724743 BFGS: 10 17:12:03 -644.732525 7.465504 BFGS: 11 17:12:03 -645.906908 7.214530 BFGS: 12 17:12:04 -647.083719 6.997804 BFGS: 13 17:12:05 -648.266115 6.785125 BFGS: 14 17:12:06 -649.440640 6.556354 BFGS: 15 17:12:06 -650.577660 6.308781 BFGS: 16 17:12:07 -651.656928 6.059263 BFGS: 17 17:12:08 -652.682851 5.828582 BFGS: 18 17:12:08 -653.679344 5.622053 BFGS: 19 17:12:09 -654.639349 5.443950 BFGS: 20 17:12:10 -655.588796 5.291691 BFGS: 21 17:12:11 -656.532603 5.159352 BFGS: 22 17:12:11 -657.472883 5.041572 BFGS: 23 17:12:12 -658.408576 4.928401 BFGS: 24 17:12:13 -659.327758 4.825390 BFGS: 25 17:12:14 -660.250721 4.735474 BFGS: 26 17:12:15 -661.184804 4.653100 BFGS: 27 17:12:15 -662.129055 4.575541 BFGS: 28 17:12:16 -663.083045 4.500677 BFGS: 29 17:12:17 -664.046736 4.426776 BFGS: 30 17:12:18 -665.020410 4.352360 BFGS: 31 17:12:18 -666.004638 4.276111 BFGS: 32 17:12:19 -667.000281 4.196787 BFGS: 33 17:12:19 -668.008507 4.113158 BFGS: 34 17:12:20 -669.030834 4.023919 BFGS: 35 17:12:21 -670.069164 3.927560 BFGS: 36 17:12:22 -671.153947 3.862805 BFGS: 37 17:12:23 -672.338504 3.739249 BFGS: 38 17:12:23 -673.536534 3.598258 BFGS: 39 17:12:24 -674.752470 3.440771 BFGS: 40 17:12:25 -675.990901 3.267532 BFGS: 41 17:12:25 -677.256727 3.079747 BFGS: 42 17:12:26 -678.555168 2.880038 BFGS: 43 17:12:26 -679.891506 2.673599 BFGS: 44 17:12:27 -681.270440 2.469183 BFGS: 45 17:12:28 -682.694976 2.279135 BFGS: 46 17:12:29 -684.164935 2.369033 BFGS: 47 17:12:29 -685.675441 2.454137 BFGS: 48 17:12:30 -687.215338 2.501584 BFGS: 49 17:12:31 -688.764055 2.491621 BFGS: 50 17:12:31 -690.284496 2.388769 BFGS: 51 17:12:32 -691.713307 2.450440 BFGS: 52 17:12:33 -692.962139 3.026779 BFGS: 53 17:12:33 -693.959932 3.794718 BFGS: 54 17:12:33 -694.740210 4.519096 BFGS: 55 17:12:34 -695.410441 4.963759 BFGS: 56 17:12:35 -696.020067 5.102961 BFGS: 57 17:12:35 -696.589454 5.016290 BFGS: 58 17:12:36 -697.118239 4.819017 BFGS: 59 17:12:37 -697.605284 4.600088 BFGS: 60 17:12:37 -698.055694 4.395786 BFGS: 61 17:12:37 -698.477360 4.210856 BFGS: 62 17:12:38 -698.877308 4.040970 BFGS: 63 17:12:39 -699.260861 3.881679 BFGS: 64 17:12:39 -699.631896 3.730215 BFGS: 65 17:12:40 -699.993244 3.585193 BFGS: 66 17:12:40 -700.347019 3.446044 BFGS: 67 17:12:41 -700.694840 3.312609 BFGS: 68 17:12:41 -700.916884 3.192925 BFGS: 69 17:12:42 -701.261660 3.076870 BFGS: 70 17:12:43 -701.602990 2.960154 BFGS: 71 17:12:43 -701.941102 2.847900 BFGS: 72 17:12:44 -702.276641 2.741156 BFGS: 73 17:12:45 -702.610229 2.640061 BFGS: 74 17:12:45 -702.942405 2.544504 BFGS: 75 17:12:46 -703.273625 2.454282 BFGS: 76 17:12:47 -703.604276 2.369146 BFGS: 77 17:12:47 -703.934689 2.288822 BFGS: 78 17:12:48 -704.265150 2.213028 BFGS: 79 17:12:48 -704.595911 2.141483 BFGS: 80 17:12:49 -704.927196 2.073919 BFGS: 81 17:12:50 -705.259207 2.071065 BFGS: 82 17:12:50 -705.592130 2.077825 BFGS: 83 17:12:51 -705.926140 2.083810 BFGS: 84 17:12:52 -706.261401 2.089088 BFGS: 85 17:12:53 -706.598074 2.093716 BFGS: 86 17:12:54 -706.936313 2.097747 BFGS: 87 17:12:54 -707.276273 2.101222 BFGS: 88 17:12:55 -707.618110 2.104179 BFGS: 89 17:12:55 -707.961979 2.106648 BFGS: 90 17:12:56 -708.308042 2.108651 BFGS: 91 17:12:57 -708.656461 2.110207 BFGS: 92 17:12:58 -709.007407 2.111325 BFGS: 93 17:12:58 -709.361055 2.112011 BFGS: 94 17:12:59 -709.717586 2.112263 BFGS: 95 17:13:00 -710.077189 2.112072 BFGS: 96 17:13:01 -710.440061 2.111423 BFGS: 97 17:13:01 -710.806404 2.110293 BFGS: 98 17:13:02 -711.076372 2.109813 BFGS: 99 17:13:03 -711.456855 2.109146 BFGS: 100 17:13:04 -711.841221 2.106686 BFGS: 101 17:13:04 -712.229641 2.102985 BFGS: 102 17:13:05 -712.622342 2.098264 BFGS: 103 17:13:06 -713.019579 2.092584 BFGS: 104 17:13:07 -713.421617 2.085916 BFGS: 105 17:13:07 -713.828721 2.078182 BFGS: 106 17:13:08 -714.241149 2.069272 BFGS: 107 17:13:09 -714.659147 2.059052 BFGS: 108 17:13:10 -715.082944 2.047371 BFGS: 109 17:13:10 -715.512744 2.034063 BFGS: 110 17:13:11 -715.948721 2.018950 BFGS: 111 17:13:12 -716.391006 2.001842 BFGS: 112 17:13:13 -716.839680 1.982546 BFGS: 113 17:13:13 -717.294760 1.960864 BFGS: 114 17:13:14 -717.756183 1.936599 BFGS: 115 17:13:14 -718.223792 1.909557 BFGS: 116 17:13:15 -718.697316 1.879555 BFGS: 117 17:13:15 -719.176347 1.846423 BFGS: 118 17:13:16 -719.660323 1.810004 BFGS: 119 17:13:17 -720.148497 1.770161 BFGS: 120 17:13:18 -720.639912 1.726765 BFGS: 121 17:13:19 -721.133367 1.679697 BFGS: 122 17:13:20 -721.627381 1.628821 BFGS: 123 17:13:20 -722.120147 1.573963 BFGS: 124 17:13:21 -722.609481 1.514854 BFGS: 125 17:13:22 -723.092757 1.476687 BFGS: 126 17:13:23 -723.566841 1.510469 BFGS: 127 17:13:24 -724.027914 1.544908 BFGS: 128 17:13:24 -724.470282 1.583644 BFGS: 129 17:13:25 -724.890701 1.626007 BFGS: 130 17:13:26 -725.284362 1.669357 BFGS: 131 17:13:26 -725.646627 1.709259 BFGS: 132 17:13:27 -725.973391 1.739861 BFGS: 133 17:13:27 -726.261044 1.755735 BFGS: 134 17:13:28 -726.506079 1.754804 BFGS: 135 17:13:29 -726.705410 1.740119 BFGS: 136 17:13:30 -726.858476 1.718722 BFGS: 137 17:13:30 -726.970025 1.698722 BFGS: 138 17:13:31 -726.846133 1.698411 BFGS: 139 17:13:32 -726.907612 1.691836 BFGS: 140 17:13:32 -726.979169 1.700797 BFGS: 141 17:13:33 -727.053451 1.717674 BFGS: 142 17:13:33 -727.129325 1.724219 BFGS: 143 17:13:34 -727.200556 1.699150 BFGS: 144 17:13:34 -727.253274 1.617649 BFGS: 145 17:13:35 -727.485422 1.586992 BFGS: 146 17:13:36 -727.509236 1.579743 BFGS: 147 17:13:36 -727.516132 1.566427 BFGS: 148 17:13:37 -727.518429 1.559940 BFGS: 149 17:13:38 -727.521996 1.547945 BFGS: 150 17:13:38 -727.523200 1.546253 BFGS: 151 17:13:39 -727.523983 1.547246 BFGS: 152 17:13:40 -727.524358 1.548417 BFGS: 153 17:13:40 -727.524569 1.549772 BFGS: 154 17:13:41 -727.524591 1.549898 BFGS: 155 17:13:42 -727.524939 1.551665 BFGS: 156 17:13:42 -727.525374 1.553250 BFGS: 157 17:13:43 -727.526666 1.556539 BFGS: 158 17:13:44 -727.529494 1.561210 BFGS: 159 17:13:44 -727.536714 1.568577 BFGS: 160 17:13:45 -727.554639 1.579086 BFGS: 161 17:13:46 -727.387374 1.603957 BFGS: 162 17:13:46 -727.463583 1.607428 BFGS: 163 17:13:47 -727.563944 1.606048 BFGS: 164 17:13:48 -727.683649 1.600649 BFGS: 165 17:13:48 -727.819367 1.592041 BFGS: 166 17:13:49 -727.968514 1.580796 BFGS: 167 17:13:50 -728.129030 1.567327 BFGS: 168 17:13:50 -728.299220 1.551942 BFGS: 169 17:13:51 -728.477645 1.534883 BFGS: 170 17:13:52 -728.663035 1.516343 BFGS: 171 17:13:52 -728.854976 1.509112 BFGS: 172 17:13:53 -729.048919 1.490195 BFGS: 173 17:13:54 -729.243948 1.469673 BFGS: 174 17:13:54 -729.441208 1.448258 BFGS: 175 17:13:55 -729.640219 1.425978 BFGS: 176 17:13:55 -729.840450 1.402919 BFGS: 177 17:13:56 -730.041323 1.379156 BFGS: 178 17:13:57 -730.242269 1.354764 BFGS: 179 17:13:57 -730.442739 1.329815 BFGS: 180 17:13:58 -730.642219 1.304376 BFGS: 181 17:13:58 -730.840230 1.278511 BFGS: 182 17:13:59 -731.036331 1.252280 BFGS: 183 17:14:00 -731.230118 1.225740 BFGS: 184 17:14:01 -731.421228 1.198947 BFGS: 185 17:14:02 -731.609335 1.171948 BFGS: 186 17:14:02 -731.794150 1.144793 BFGS: 187 17:14:03 -731.975422 1.117524 BFGS: 188 17:14:04 -732.152931 1.090182 BFGS: 189 17:14:04 -732.326490 1.062804 BFGS: 190 17:14:05 -732.495944 1.035425 BFGS: 191 17:14:06 -732.661162 1.008077 BFGS: 192 17:14:06 -732.822039 0.980789 BFGS: 193 17:14:07 -732.978496 0.953587 BFGS: 194 17:14:08 -733.130469 0.926496 BFGS: 195 17:14:08 -733.277918 0.899538 BFGS: 196 17:14:09 -733.625938 0.861010 BFGS: 197 17:14:10 -733.756415 0.835294 BFGS: 198 17:14:10 -733.884095 0.810887 BFGS: 199 17:14:11 -734.007319 0.785743 BFGS: 200 17:14:12 -734.127244 0.761243 BFGS: 201 17:14:12 -734.243064 0.736450 BFGS: 202 17:14:13 -734.355284 0.712065 BFGS: 203 17:14:13 -734.463507 0.687607 BFGS: 204 17:14:14 -734.567991 0.663467 BFGS: 205 17:14:14 -734.668536 0.639374 BFGS: 206 17:14:15 -734.765300 0.615567 BFGS: 207 17:14:16 -734.858182 0.591879 BFGS: 208 17:14:16 -734.947296 0.568469 BFGS: 209 17:14:17 -735.032601 0.545223 BFGS: 210 17:14:17 -735.114190 0.522259 BFGS: 211 17:14:18 -735.192054 0.499490 BFGS: 212 17:14:19 -735.266281 0.477007 BFGS: 213 17:14:19 -735.336883 0.454743 BFGS: 214 17:14:20 -735.403942 0.432771 BFGS: 215 17:14:20 -735.467485 0.411034 BFGS: 216 17:14:21 -735.527594 0.389596 BFGS: 217 17:14:21 -735.584303 0.368404 BFGS: 218 17:14:22 -735.637694 0.347518 BFGS: 219 17:14:23 -735.687808 0.326885 BFGS: 220 17:14:24 -735.734726 0.306566 BFGS: 221 17:14:24 -735.778491 0.286502 BFGS: 222 17:14:25 -735.819185 0.266761 BFGS: 223 17:14:25 -735.856853 0.247276 BFGS: 224 17:14:25 -735.891577 0.228124 BFGS: 225 17:14:26 -735.923400 0.209225 BFGS: 226 17:14:27 -735.952408 0.190673 BFGS: 227 17:14:28 -735.978642 0.172366 BFGS: 228 17:14:29 -736.002188 0.154426 BFGS: 229 17:14:29 -736.023084 0.136717 BFGS: 230 17:14:29 -736.041422 0.119410 BFGS: 231 17:14:30 -736.057234 0.102305 BFGS: 232 17:14:31 -736.070618 0.085665 BFGS: 233 17:14:31 -736.081598 0.069171 BFGS: 234 17:14:32 -736.090288 0.053276 BFGS: 235 17:14:32 -736.096697 0.037385 BFGS: 236 17:14:33 -736.100976 0.022473 BFGS: 237 17:14:33 -736.103095 0.007227 BFGS: 238 17:14:34 -736.103529 0.009628 BFGS: 239 17:14:35 -736.103441 0.008940 BFGS: 240 17:14:35 -736.103532 0.006465 BFGS: 241 17:14:36 -736.103736 0.000259 BFGS: 242 17:14:36 -736.103744 0.000050 BFGS: 243 17:14:36 -736.103744 0.000011 BFGS: 244 17:14:37 -736.103744 0.000002 BFGS: 245 17:14:37 -736.103744 0.000000 BFGS: 246 17:14:38 -736.103744 0.000000 Minimization converged after 246 steps. Maximum force component: 1.931558613112979e-09 eV/Angstrom Maximum stress component: 9.412148476004107e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.11836281e-01 1.18563621e-32 0.00000000e+00] [1.88163719e-01 5.00000000e-01 5.00000000e-01] [6.88163719e-01 5.00000000e-01 0.00000000e+00] [3.11836281e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 8.11836281e-01 0.00000000e+00] [5.00000000e-01 1.88163719e-01 5.00000000e-01] [1.00000000e+00 6.88163719e-01 5.00000000e-01] [5.00000000e-01 3.11836281e-01 1.56113145e-32] [1.00000000e+00 1.10894565e-32 8.11836281e-01] [5.00000000e-01 5.00000000e-01 1.88163719e-01] [5.00000000e-01 0.00000000e+00 6.88163719e-01] [1.00000000e+00 5.00000000e-01 3.11836281e-01] [7.50000000e-01 6.18362808e-02 7.50000000e-01] [2.50000000e-01 4.38163719e-01 2.50000000e-01] [2.50000000e-01 9.38163719e-01 7.50000000e-01] [7.50000000e-01 5.61836281e-01 2.50000000e-01] [5.61836281e-01 2.50000000e-01 7.50000000e-01] [9.38163719e-01 7.50000000e-01 2.50000000e-01] [4.38163719e-01 2.50000000e-01 2.50000000e-01] [6.18362808e-02 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 9.38163719e-01] [2.50000000e-01 7.50000000e-01 5.61836281e-01] [7.50000000e-01 7.50000000e-01 6.18362808e-02] [2.50000000e-01 2.50000000e-01 4.38163719e-01] [8.11836281e-01 5.00000000e-01 5.00000000e-01] [1.88163719e-01 4.05074466e-32 0.00000000e+00] [6.88163719e-01 2.63591709e-32 5.00000000e-01] [3.11836281e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 3.11836281e-01 5.00000000e-01] [5.00000000e-01 6.88163719e-01 2.79301451e-32] [1.00000000e+00 1.88163719e-01 5.39708753e-33] [5.00000000e-01 8.11836281e-01 5.00000000e-01] [5.61836281e-01 7.50000000e-01 2.50000000e-01] [9.38163719e-01 2.50000000e-01 7.50000000e-01] [4.38163719e-01 7.50000000e-01 7.50000000e-01] [6.18362808e-02 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 4.38163719e-01] [2.50000000e-01 2.50000000e-01 6.18362808e-02] [7.50000000e-01 2.50000000e-01 5.61836281e-01] [2.50000000e-01 7.50000000e-01 9.38163719e-01] [5.00000000e-01 0.00000000e+00 3.11836281e-01] [1.00000000e+00 5.00000000e-01 6.88163719e-01] [1.00000000e+00 3.85023766e-34 1.88163719e-01] [5.00000000e-01 5.00000000e-01 8.11836281e-01] [2.50000000e-01 6.18362808e-02 2.50000000e-01] [7.50000000e-01 4.38163719e-01 7.50000000e-01] [7.50000000e-01 9.38163719e-01 2.50000000e-01] [2.50000000e-01 5.61836281e-01 7.50000000e-01] [1.25000000e-01 8.00785150e-01 4.49214850e-01] [8.75000000e-01 6.99214850e-01 9.49214850e-01] [3.75000000e-01 3.00785150e-01 5.50785150e-01] [6.25000000e-01 1.99214850e-01 5.07851498e-02] [4.49214850e-01 1.25000000e-01 8.00785150e-01] [9.49214850e-01 8.75000000e-01 6.99214850e-01] [5.50785150e-01 3.75000000e-01 3.00785150e-01] [5.07851498e-02 6.25000000e-01 1.99214850e-01] [8.00785150e-01 4.49214850e-01 1.25000000e-01] [6.99214850e-01 9.49214850e-01 8.75000000e-01] [3.00785150e-01 5.50785150e-01 3.75000000e-01] [1.99214850e-01 5.07851498e-02 6.25000000e-01] [1.25000000e-01 3.00785150e-01 9.49214850e-01] [8.75000000e-01 1.99214850e-01 4.49214850e-01] [3.75000000e-01 8.00785150e-01 5.07851498e-02] [6.25000000e-01 6.99214850e-01 5.50785150e-01] [4.49214850e-01 6.25000000e-01 3.00785150e-01] [9.49214850e-01 3.75000000e-01 1.99214850e-01] [5.50785150e-01 8.75000000e-01 8.00785150e-01] [5.07851498e-02 1.25000000e-01 6.99214850e-01] [8.00785150e-01 9.49214850e-01 6.25000000e-01] [6.99214850e-01 4.49214850e-01 3.75000000e-01] [3.00785150e-01 5.07851498e-02 8.75000000e-01] [1.99214850e-01 5.50785150e-01 1.25000000e-01] [6.25000000e-01 8.00785150e-01 9.49214850e-01] [3.75000000e-01 6.99214850e-01 4.49214850e-01] [8.75000000e-01 3.00785150e-01 5.07851498e-02] [1.25000000e-01 1.99214850e-01 5.50785150e-01] [9.49214850e-01 1.25000000e-01 3.00785150e-01] [4.49214850e-01 8.75000000e-01 1.99214850e-01] [5.07851498e-02 3.75000000e-01 8.00785150e-01] [5.50785150e-01 6.25000000e-01 6.99214850e-01] [3.00785150e-01 4.49214850e-01 6.25000000e-01] [1.99214850e-01 9.49214850e-01 3.75000000e-01] [8.00785150e-01 5.50785150e-01 8.75000000e-01] [6.99214850e-01 5.07851498e-02 1.25000000e-01] [6.25000000e-01 3.00785150e-01 4.49214850e-01] [3.75000000e-01 1.99214850e-01 9.49214850e-01] [8.75000000e-01 8.00785150e-01 5.50785150e-01] [1.25000000e-01 6.99214850e-01 5.07851498e-02] [9.49214850e-01 6.25000000e-01 8.00785150e-01] [4.49214850e-01 3.75000000e-01 6.99214850e-01] [5.07851498e-02 8.75000000e-01 3.00785150e-01] [5.50785150e-01 1.25000000e-01 1.99214850e-01] [3.00785150e-01 9.49214850e-01 1.25000000e-01] [1.99214850e-01 4.49214850e-01 8.75000000e-01] [8.00785150e-01 5.07851498e-02 3.75000000e-01] [6.99214850e-01 5.50785150e-01 6.25000000e-01] [1.25000000e-01 9.78507724e-01 2.71492276e-01] [8.75000000e-01 5.21492276e-01 7.71492276e-01] [3.75000000e-01 4.78507724e-01 7.28507724e-01] [6.25000000e-01 2.14922759e-02 2.28507724e-01] [2.71492276e-01 1.25000000e-01 9.78507724e-01] [7.71492276e-01 8.75000000e-01 5.21492276e-01] [7.28507724e-01 3.75000000e-01 4.78507724e-01] [2.28507724e-01 6.25000000e-01 2.14922759e-02] [9.78507724e-01 2.71492276e-01 1.25000000e-01] [5.21492276e-01 7.71492276e-01 8.75000000e-01] [4.78507724e-01 7.28507724e-01 3.75000000e-01] [2.14922759e-02 2.28507724e-01 6.25000000e-01] [1.25000000e-01 4.78507724e-01 7.71492276e-01] [8.75000000e-01 2.14922759e-02 2.71492276e-01] [3.75000000e-01 9.78507724e-01 2.28507724e-01] [6.25000000e-01 5.21492276e-01 7.28507724e-01] [2.71492276e-01 6.25000000e-01 4.78507724e-01] [7.71492276e-01 3.75000000e-01 2.14922759e-02] [7.28507724e-01 8.75000000e-01 9.78507724e-01] [2.28507724e-01 1.25000000e-01 5.21492276e-01] [9.78507724e-01 7.71492276e-01 6.25000000e-01] [5.21492276e-01 2.71492276e-01 3.75000000e-01] [4.78507724e-01 2.28507724e-01 8.75000000e-01] [2.14922759e-02 7.28507724e-01 1.25000000e-01] [6.25000000e-01 9.78507724e-01 7.71492276e-01] [3.75000000e-01 5.21492276e-01 2.71492276e-01] [8.75000000e-01 4.78507724e-01 2.28507724e-01] [1.25000000e-01 2.14922759e-02 7.28507724e-01] [7.71492276e-01 1.25000000e-01 4.78507724e-01] [2.71492276e-01 8.75000000e-01 2.14922759e-02] [2.28507724e-01 3.75000000e-01 9.78507724e-01] [7.28507724e-01 6.25000000e-01 5.21492276e-01] [4.78507724e-01 2.71492276e-01 6.25000000e-01] [2.14922759e-02 7.71492276e-01 3.75000000e-01] [9.78507724e-01 7.28507724e-01 8.75000000e-01] [5.21492276e-01 2.28507724e-01 1.25000000e-01] [6.25000000e-01 4.78507724e-01 2.71492276e-01] [3.75000000e-01 2.14922759e-02 7.71492276e-01] [8.75000000e-01 9.78507724e-01 7.28507724e-01] [1.25000000e-01 5.21492276e-01 2.28507724e-01] [7.71492276e-01 6.25000000e-01 9.78507724e-01] [2.71492276e-01 3.75000000e-01 5.21492276e-01] [2.28507724e-01 8.75000000e-01 4.78507724e-01] [7.28507724e-01 1.25000000e-01 2.14922759e-02] [4.78507724e-01 7.71492276e-01 1.25000000e-01] [2.14922759e-02 2.71492276e-01 8.75000000e-01] [9.78507724e-01 2.28507724e-01 3.75000000e-01] [5.21492276e-01 7.28507724e-01 6.25000000e-01]] cellpar = Cell([[12.474003470372852, -4.4346205131994804e-32, -4.859095116574394e-34], [3.144943708287309e-33, 12.474003470372852, -2.9535184933141754e-19], [5.307581522662171e-34, -2.9535184933141797e-19, 12.474003470372852]]) forces = [[-1.76213183e-09 1.64004228e-30 6.15015854e-31] [ 1.76213183e-09 -1.43503699e-30 -1.43503699e-30] [ 1.76213183e-09 -6.15015854e-31 4.10010570e-31] [-1.76213183e-09 -6.15015854e-31 4.10010570e-31] [ 2.30630945e-31 -1.76213183e-09 4.19020629e-29] [ 1.23003171e-30 1.76213183e-09 -4.13126727e-29] [-4.10010570e-31 1.76213183e-09 -4.31577202e-29] [-4.10010570e-31 -1.76213183e-09 4.09026621e-29] [ 4.10010570e-31 4.17226833e-29 -1.76213183e-09] [ 8.20021139e-31 -4.17739346e-29 1.76213183e-09] [-1.23003171e-30 -4.21326938e-29 1.76213183e-09] [ 7.68769818e-31 4.24402018e-29 -1.76213183e-09] [ 4.30511098e-30 -1.76213183e-09 4.12870470e-29] [ 4.44268389e-43 1.76213183e-09 -4.61815482e-29] [ 2.66506870e-30 1.76213183e-09 -3.88782349e-29] [ 8.71272460e-31 -1.76213183e-09 4.58868531e-29] [-1.76213183e-09 -2.13974266e-30 -1.43503699e-30] [ 1.76213183e-09 -4.10010570e-31 2.38318644e-30] [ 1.76213183e-09 1.74254492e-30 -7.94395479e-31] [-1.76213183e-09 -4.35636230e-31 1.43503699e-30] [ 5.12513212e-32 -4.23376991e-29 1.76213183e-09] [ 2.05005285e-30 4.09026621e-29 -1.76213183e-09] [-2.56256606e-31 4.33627255e-29 -1.76213183e-09] [ 5.12513212e-31 -4.23376991e-29 1.76213183e-09] [-1.76213183e-09 1.02502642e-31 3.07507927e-31] [ 1.76213183e-09 -6.26453729e-42 4.10010570e-31] [ 1.76213183e-09 -1.28128303e-31 -5.63764533e-31] [-1.76213183e-09 -1.23003171e-30 6.86417143e-44] [ 8.20021139e-31 -1.76213183e-09 4.32602229e-29] [-1.02502642e-30 1.76213183e-09 -4.29527150e-29] [-6.15015854e-31 1.76213183e-09 -4.23376991e-29] [ 4.10010570e-31 -1.76213183e-09 4.17226833e-29] [-1.76213183e-09 3.07507927e-31 6.86416779e-44] [ 1.76213183e-09 -5.12513212e-31 -1.43503699e-30] [ 1.76213183e-09 -1.74254492e-30 6.15015854e-31] [-1.76213183e-09 1.02502642e-30 -5.33013740e-30] [-2.40881210e-30 -3.99833415e-29 1.76213183e-09] [ 4.48449060e-30 4.00826410e-29 -1.76213183e-09] [ 2.74194568e-30 4.04926515e-29 -1.76213183e-09] [-3.02382795e-30 -3.92113685e-29 1.76213183e-09] [ 3.07507927e-31 4.23376991e-29 -1.76213183e-09] [-1.43503699e-30 -4.23376991e-29 1.76213183e-09] [-8.20021139e-31 -4.13126727e-29 1.76213183e-09] [ 4.10010570e-31 4.21326938e-29 -1.76213183e-09] [ 2.05005285e-31 -1.76213183e-09 4.03132719e-29] [-4.10010570e-31 1.76213183e-09 -4.01851436e-29] [-4.10010570e-31 1.76213183e-09 -4.41827467e-29] [ 2.46006342e-30 -1.76213183e-09 3.75585134e-29] [-4.10010570e-30 -1.93155861e-09 1.93155861e-09] [-2.05005285e-31 1.93155861e-09 1.93155861e-09] [ 3.03664078e-30 -1.93155861e-09 -1.93155861e-09] [ 4.61261891e-31 1.93155861e-09 -1.93155861e-09] [ 1.93155861e-09 4.36842144e-29 -1.93155861e-09] [ 1.93155861e-09 -4.26591880e-29 1.93155861e-09] [-1.93155861e-09 4.32742038e-29 -1.93155861e-09] [-1.93155861e-09 -4.73230582e-29 1.93155861e-09] [-1.93155861e-09 1.93155861e-09 -4.61442778e-29] [ 1.93155861e-09 1.93155861e-09 -4.65542884e-29] [-1.93155861e-09 -1.93155861e-09 4.57342673e-29] [ 1.93155861e-09 -1.93155861e-09 4.68617963e-29] [-4.10010570e-31 -1.93155861e-09 1.93155861e-09] [-3.58759248e-30 1.93155861e-09 1.93155861e-09] [ 8.20021139e-31 -1.93155861e-09 -1.93155861e-09] [ 2.05005285e-30 1.93155861e-09 -1.93155861e-09] [ 1.93155861e-09 4.79893254e-29 -1.93155861e-09] [ 1.93155861e-09 -4.69642990e-29 1.93155861e-09] [-1.93155861e-09 4.67592937e-29 -1.93155861e-09] [-1.93155861e-09 -4.74511865e-29 1.93155861e-09] [-1.93155861e-09 1.93155861e-09 -4.61442778e-29] [ 1.93155861e-09 1.93155861e-09 -4.59392725e-29] [-1.93155861e-09 -1.93155861e-09 4.65542884e-29] [ 1.93155861e-09 -1.93155861e-09 4.57342673e-29] [ 8.20021139e-31 -1.93155861e-09 1.93155861e-09] [ 2.46006342e-30 1.93155861e-09 1.93155861e-09] [-1.23003171e-30 -1.93155861e-09 -1.93155861e-09] [ 4.04798078e-43 1.93155861e-09 -1.93155861e-09] [ 1.93155861e-09 4.61442778e-29 -1.93155861e-09] [ 1.93155861e-09 -4.24541827e-29 1.93155861e-09] [-1.93155861e-09 4.69642990e-29 -1.93155861e-09] [-1.93155861e-09 -4.51192514e-29 1.93155861e-09] [-1.93155861e-09 1.93155861e-09 -4.40942250e-29] [ 1.93155861e-09 1.93155861e-09 -4.64517858e-29] [-1.93155861e-09 -1.93155861e-09 4.73743095e-29] [ 1.93155861e-09 -1.93155861e-09 4.53242567e-29] [ 1.43503699e-30 -1.93155861e-09 1.93155861e-09] [ 5.69170403e-43 1.93155861e-09 1.93155861e-09] [ 7.17518497e-31 -1.93155861e-09 -1.93155861e-09] [ 4.10010570e-31 1.93155861e-09 -1.93155861e-09] [ 1.93155861e-09 4.72461812e-29 -1.93155861e-09] [ 1.93155861e-09 -4.58367699e-29 1.93155861e-09] [-1.93155861e-09 4.57342673e-29 -1.93155861e-09] [-1.93155861e-09 -4.69642990e-29 1.93155861e-09] [-1.93155861e-09 1.93155861e-09 -5.00393782e-29] [ 1.93155861e-09 1.93155861e-09 -4.71180529e-29] [-1.93155861e-09 -1.93155861e-09 4.50167488e-29] [ 1.93155861e-09 -1.93155861e-09 4.40942250e-29] [-2.05005285e-30 1.69852489e-09 -1.69852489e-09] [ 8.20021139e-31 -1.69852489e-09 -1.69852489e-09] [-3.07507927e-31 1.69852489e-09 1.69852489e-09] [ 2.46006342e-30 -1.69852489e-09 1.69852489e-09] [-1.69852489e-09 -4.06266475e-29 1.69852489e-09] [-1.69852489e-09 3.94991184e-29 -1.69852489e-09] [ 1.69852489e-09 -3.81665840e-29 1.69852489e-09] [ 1.69852489e-09 4.10366580e-29 -1.69852489e-09] [ 1.69852489e-09 -1.69852489e-09 3.88841025e-29] [-1.69852489e-09 -1.69852489e-09 3.83715893e-29] [ 1.69852489e-09 1.69852489e-09 -3.72440603e-29] [-1.69852489e-09 1.69852489e-09 -4.00116316e-29] [ 2.05005285e-31 1.69852489e-09 -1.69852489e-09] [ 4.10010570e-31 -1.69852489e-09 -1.69852489e-09] [-2.05005285e-30 1.69852489e-09 1.69852489e-09] [-2.05005285e-31 -1.69852489e-09 1.69852489e-09] [-1.69852489e-09 -4.06266475e-29 1.69852489e-09] [-1.69852489e-09 3.77565735e-29 -1.69852489e-09] [ 1.69852489e-09 -3.89866052e-29 1.69852489e-09] [ 1.69852489e-09 4.32148392e-29 -1.69852489e-09] [ 1.69852489e-09 -1.69852489e-09 4.26767003e-29] [-1.69852489e-09 -1.69852489e-09 4.39067320e-29] [ 1.69852489e-09 1.69852489e-09 -4.39067320e-29] [-1.69852489e-09 1.69852489e-09 -4.30867109e-29] [ 1.53753964e-31 1.69852489e-09 -1.69852489e-09] [-1.43503699e-30 -1.69852489e-09 -1.69852489e-09] [ 6.15015854e-31 1.69852489e-09 1.69852489e-09] [ 2.05005285e-31 -1.69852489e-09 1.69852489e-09] [-1.69852489e-09 -3.88328512e-29 1.69852489e-09] [-1.69852489e-09 4.06266475e-29 -1.69852489e-09] [ 1.69852489e-09 -3.85765946e-29 1.69852489e-09] [ 1.69852489e-09 3.97041237e-29 -1.69852489e-09] [ 1.69852489e-09 -1.69852489e-09 3.98066263e-29] [-1.69852489e-09 -1.69852489e-09 3.69365523e-29] [ 1.69852489e-09 1.69852489e-09 -4.10366580e-29] [-1.69852489e-09 1.69852489e-09 -4.26767003e-29] [ 2.05005285e-31 1.69852489e-09 -1.69852489e-09] [ 2.66506870e-30 -1.69852489e-09 -1.69852489e-09] [-3.07507927e-30 1.69852489e-09 1.69852489e-09] [-2.05005285e-30 -1.69852489e-09 1.69852489e-09] [-1.69852489e-09 -3.94991184e-29 1.69852489e-09] [-1.69852489e-09 3.98066263e-29 -1.69852489e-09] [ 1.69852489e-09 -4.05753961e-29 1.69852489e-09] [ 1.69852489e-09 4.15491712e-29 -1.69852489e-09] [ 1.69852489e-09 -1.69852489e-09 4.55467743e-29] [-1.69852489e-09 -1.69852489e-09 4.09341554e-29] [ 1.69852489e-09 1.69852489e-09 -3.81665840e-29] [-1.69852489e-09 1.69852489e-09 -4.30867109e-29]] stress = [-9.41214848e-11 -9.41214848e-11 -9.41214848e-11 3.19606490e-29 -1.68992511e-33 1.06055862e-52] energy per atom = -5.015818454836918 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0