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 14:50:35 -603.800106 13.0608 BFGS: 1 14:50:35 -614.513473 13.5022 BFGS: 2 14:50:36 -623.919173 13.6637 BFGS: 3 14:50:36 -631.357135 12.6426 BFGS: 4 14:50:37 -635.704264 10.9409 BFGS: 5 14:50:38 -638.068291 9.7290 BFGS: 6 14:50:38 -639.712709 8.9623 BFGS: 7 14:50:39 -641.087501 8.4348 BFGS: 8 14:50:39 -642.346571 8.0398 BFGS: 9 14:50:40 -643.551159 7.7247 BFGS: 10 14:50:41 -644.732525 7.4655 BFGS: 11 14:50:42 -645.906908 7.2145 BFGS: 12 14:50:43 -647.083719 6.9978 BFGS: 13 14:50:43 -648.266115 6.7851 BFGS: 14 14:50:44 -649.440640 6.5564 BFGS: 15 14:50:45 -650.577660 6.3088 BFGS: 16 14:50:46 -651.656928 6.0593 BFGS: 17 14:50:47 -652.682851 5.8286 BFGS: 18 14:50:48 -653.679344 5.6221 BFGS: 19 14:50:49 -654.639349 5.4439 BFGS: 20 14:50:50 -655.588796 5.2917 BFGS: 21 14:50:50 -656.532603 5.1594 BFGS: 22 14:50:51 -657.472883 5.0416 BFGS: 23 14:50:52 -658.408576 4.9284 BFGS: 24 14:50:52 -659.327758 4.8254 BFGS: 25 14:50:53 -660.250721 4.7355 BFGS: 26 14:50:54 -661.184804 4.6531 BFGS: 27 14:50:55 -662.129055 4.5755 BFGS: 28 14:50:55 -663.083045 4.5007 BFGS: 29 14:50:56 -664.046736 4.4268 BFGS: 30 14:50:57 -665.020410 4.3524 BFGS: 31 14:50:58 -666.004638 4.2761 BFGS: 32 14:50:58 -667.000281 4.1968 BFGS: 33 14:50:59 -668.008507 4.1132 BFGS: 34 14:51:00 -669.030834 4.0239 BFGS: 35 14:51:01 -670.069164 3.9276 BFGS: 36 14:51:01 -671.153947 3.8628 BFGS: 37 14:51:02 -672.338504 3.7392 BFGS: 38 14:51:02 -673.536534 3.5983 BFGS: 39 14:51:03 -674.752470 3.4408 BFGS: 40 14:51:04 -675.990901 3.2675 BFGS: 41 14:51:05 -677.256727 3.0797 BFGS: 42 14:51:06 -678.555168 2.8800 BFGS: 43 14:51:07 -679.891506 2.6736 BFGS: 44 14:51:07 -681.270440 2.4692 BFGS: 45 14:51:08 -682.694976 2.2791 BFGS: 46 14:51:10 -684.164935 2.3690 BFGS: 47 14:51:11 -685.675441 2.4541 BFGS: 48 14:51:12 -687.215338 2.5016 BFGS: 49 14:51:12 -688.764055 2.4916 BFGS: 50 14:51:13 -690.284496 2.3888 BFGS: 51 14:51:14 -691.713307 2.4504 BFGS: 52 14:51:15 -692.962139 3.0268 BFGS: 53 14:51:16 -693.959932 3.7947 BFGS: 54 14:51:17 -694.740210 4.5191 BFGS: 55 14:51:18 -695.410441 4.9638 BFGS: 56 14:51:18 -696.020067 5.1030 BFGS: 57 14:51:19 -696.589454 5.0163 BFGS: 58 14:51:20 -697.118239 4.8190 BFGS: 59 14:51:21 -697.605284 4.6001 BFGS: 60 14:51:21 -698.055694 4.3958 BFGS: 61 14:51:22 -698.477360 4.2109 BFGS: 62 14:51:23 -698.877308 4.0410 BFGS: 63 14:51:24 -699.260861 3.8817 BFGS: 64 14:51:24 -699.631896 3.7302 BFGS: 65 14:51:25 -699.993244 3.5852 BFGS: 66 14:51:26 -700.347019 3.4460 BFGS: 67 14:51:27 -700.694840 3.3126 BFGS: 68 14:51:27 -700.916884 3.1929 BFGS: 69 14:51:28 -701.261660 3.0769 BFGS: 70 14:51:29 -701.602990 2.9602 BFGS: 71 14:51:30 -701.941102 2.8479 BFGS: 72 14:51:30 -702.276641 2.7412 BFGS: 73 14:51:31 -702.610229 2.6401 BFGS: 74 14:51:32 -702.942405 2.5445 BFGS: 75 14:51:33 -703.273625 2.4543 BFGS: 76 14:51:33 -703.604276 2.3691 BFGS: 77 14:51:34 -703.934689 2.2888 BFGS: 78 14:51:35 -704.265150 2.2130 BFGS: 79 14:51:36 -704.595911 2.1415 BFGS: 80 14:51:36 -704.927196 2.0739 BFGS: 81 14:51:37 -705.259207 2.0711 BFGS: 82 14:51:38 -705.592130 2.0778 BFGS: 83 14:51:39 -705.926140 2.0838 BFGS: 84 14:51:40 -706.261401 2.0891 BFGS: 85 14:51:40 -706.598074 2.0937 BFGS: 86 14:51:41 -706.936313 2.0977 BFGS: 87 14:51:42 -707.276273 2.1012 BFGS: 88 14:51:42 -707.618110 2.1042 BFGS: 89 14:51:43 -707.961979 2.1066 BFGS: 90 14:51:44 -708.308042 2.1087 BFGS: 91 14:51:44 -708.656461 2.1102 BFGS: 92 14:51:45 -709.007407 2.1113 BFGS: 93 14:51:45 -709.361055 2.1120 BFGS: 94 14:51:46 -709.717586 2.1123 BFGS: 95 14:51:47 -710.077189 2.1121 BFGS: 96 14:51:47 -710.440061 2.1114 BFGS: 97 14:51:48 -710.806404 2.1103 BFGS: 98 14:51:48 -711.076372 2.1098 BFGS: 99 14:51:49 -711.456855 2.1091 BFGS: 100 14:51:50 -711.841221 2.1067 BFGS: 101 14:51:50 -712.229641 2.1030 BFGS: 102 14:51:51 -712.622342 2.0983 BFGS: 103 14:51:52 -713.019579 2.0926 BFGS: 104 14:51:53 -713.421617 2.0859 BFGS: 105 14:51:53 -713.828721 2.0782 BFGS: 106 14:51:54 -714.241149 2.0693 BFGS: 107 14:51:55 -714.659147 2.0591 BFGS: 108 14:51:55 -715.082944 2.0474 BFGS: 109 14:51:56 -715.512744 2.0341 BFGS: 110 14:51:57 -715.948721 2.0189 BFGS: 111 14:51:57 -716.391006 2.0018 BFGS: 112 14:51:58 -716.839680 1.9825 BFGS: 113 14:51:58 -717.294760 1.9609 BFGS: 114 14:51:59 -717.756183 1.9366 BFGS: 115 14:52:00 -718.223792 1.9096 BFGS: 116 14:52:01 -718.697316 1.8796 BFGS: 117 14:52:01 -719.176347 1.8464 BFGS: 118 14:52:02 -719.660323 1.8100 BFGS: 119 14:52:03 -720.148497 1.7702 BFGS: 120 14:52:04 -720.639912 1.7268 BFGS: 121 14:52:04 -721.133367 1.6797 BFGS: 122 14:52:05 -721.627381 1.6288 BFGS: 123 14:52:05 -722.120147 1.5740 BFGS: 124 14:52:06 -722.609481 1.5149 BFGS: 125 14:52:07 -723.092757 1.4767 BFGS: 126 14:52:07 -723.566841 1.5105 BFGS: 127 14:52:08 -724.027914 1.5449 BFGS: 128 14:52:09 -724.470282 1.5836 BFGS: 129 14:52:09 -724.890701 1.6260 BFGS: 130 14:52:10 -725.284362 1.6694 BFGS: 131 14:52:10 -725.646627 1.7093 BFGS: 132 14:52:11 -725.973391 1.7399 BFGS: 133 14:52:12 -726.261044 1.7557 BFGS: 134 14:52:13 -726.506079 1.7548 BFGS: 135 14:52:13 -726.705410 1.7401 BFGS: 136 14:52:14 -726.858476 1.7187 BFGS: 137 14:52:15 -726.970025 1.6987 BFGS: 138 14:52:15 -726.846133 1.6984 BFGS: 139 14:52:16 -726.907612 1.6918 BFGS: 140 14:52:17 -726.979169 1.7008 BFGS: 141 14:52:17 -727.053451 1.7177 BFGS: 142 14:52:18 -727.129325 1.7242 BFGS: 143 14:52:19 -727.200556 1.6991 BFGS: 144 14:52:19 -727.253274 1.6176 BFGS: 145 14:52:20 -727.485422 1.5870 BFGS: 146 14:52:20 -727.509236 1.5797 BFGS: 147 14:52:21 -727.516132 1.5664 BFGS: 148 14:52:21 -727.518429 1.5599 BFGS: 149 14:52:22 -727.521996 1.5479 BFGS: 150 14:52:22 -727.523200 1.5463 BFGS: 151 14:52:23 -727.523983 1.5472 BFGS: 152 14:52:24 -727.524358 1.5484 BFGS: 153 14:52:24 -727.524569 1.5498 BFGS: 154 14:52:25 -727.524591 1.5499 BFGS: 155 14:52:25 -727.524939 1.5517 BFGS: 156 14:52:26 -727.525374 1.5533 BFGS: 157 14:52:27 -727.526666 1.5565 BFGS: 158 14:52:28 -727.529494 1.5612 BFGS: 159 14:52:28 -727.536714 1.5686 BFGS: 160 14:52:29 -727.554639 1.5791 BFGS: 161 14:52:29 -727.387374 1.6040 BFGS: 162 14:52:30 -727.463583 1.6074 BFGS: 163 14:52:30 -727.563944 1.6060 BFGS: 164 14:52:31 -727.683649 1.6006 BFGS: 165 14:52:32 -727.819367 1.5920 BFGS: 166 14:52:32 -727.968514 1.5808 BFGS: 167 14:52:33 -728.129030 1.5673 BFGS: 168 14:52:34 -728.299220 1.5519 BFGS: 169 14:52:34 -728.477645 1.5349 BFGS: 170 14:52:35 -728.663035 1.5163 BFGS: 171 14:52:36 -728.854976 1.5091 BFGS: 172 14:52:36 -729.048919 1.4902 BFGS: 173 14:52:37 -729.243948 1.4697 BFGS: 174 14:52:37 -729.441208 1.4483 BFGS: 175 14:52:38 -729.640219 1.4260 BFGS: 176 14:52:38 -729.840450 1.4029 BFGS: 177 14:52:39 -730.041323 1.3792 BFGS: 178 14:52:39 -730.242269 1.3548 BFGS: 179 14:52:40 -730.442739 1.3298 BFGS: 180 14:52:40 -730.642219 1.3044 BFGS: 181 14:52:41 -730.840230 1.2785 BFGS: 182 14:52:41 -731.036331 1.2523 BFGS: 183 14:52:42 -731.230118 1.2257 BFGS: 184 14:52:42 -731.421228 1.1989 BFGS: 185 14:52:43 -731.609335 1.1719 BFGS: 186 14:52:43 -731.794150 1.1448 BFGS: 187 14:52:44 -731.975422 1.1175 BFGS: 188 14:52:44 -732.152931 1.0902 BFGS: 189 14:52:45 -732.326490 1.0628 BFGS: 190 14:52:46 -732.495944 1.0354 BFGS: 191 14:52:46 -732.661162 1.0081 BFGS: 192 14:52:47 -732.822039 0.9808 BFGS: 193 14:52:48 -732.978496 0.9536 BFGS: 194 14:52:48 -733.130469 0.9265 BFGS: 195 14:52:49 -733.277918 0.8995 BFGS: 196 14:52:49 -733.625938 0.8610 BFGS: 197 14:52:50 -733.756415 0.8353 BFGS: 198 14:52:51 -733.884095 0.8109 BFGS: 199 14:52:51 -734.007319 0.7857 BFGS: 200 14:52:52 -734.127244 0.7612 BFGS: 201 14:52:52 -734.243064 0.7365 BFGS: 202 14:52:53 -734.355284 0.7121 BFGS: 203 14:52:53 -734.463507 0.6876 BFGS: 204 14:52:54 -734.567991 0.6635 BFGS: 205 14:52:55 -734.668536 0.6394 BFGS: 206 14:52:55 -734.765300 0.6156 BFGS: 207 14:52:55 -734.858182 0.5919 BFGS: 208 14:52:56 -734.947296 0.5685 BFGS: 209 14:52:56 -735.032601 0.5452 BFGS: 210 14:52:57 -735.114190 0.5223 BFGS: 211 14:52:57 -735.192054 0.4995 BFGS: 212 14:52:58 -735.266281 0.4770 BFGS: 213 14:52:58 -735.336883 0.4547 BFGS: 214 14:52:59 -735.403942 0.4328 BFGS: 215 14:52:59 -735.467485 0.4110 BFGS: 216 14:53:00 -735.527594 0.3896 BFGS: 217 14:53:00 -735.584303 0.3684 BFGS: 218 14:53:01 -735.637694 0.3475 BFGS: 219 14:53:01 -735.687808 0.3269 BFGS: 220 14:53:02 -735.734726 0.3066 BFGS: 221 14:53:02 -735.778491 0.2865 BFGS: 222 14:53:03 -735.819185 0.2668 BFGS: 223 14:53:03 -735.856853 0.2473 BFGS: 224 14:53:04 -735.891577 0.2281 BFGS: 225 14:53:04 -735.923400 0.2092 BFGS: 226 14:53:05 -735.952408 0.1907 BFGS: 227 14:53:06 -735.978642 0.1724 BFGS: 228 14:53:06 -736.002188 0.1544 BFGS: 229 14:53:07 -736.023084 0.1367 BFGS: 230 14:53:07 -736.041422 0.1194 BFGS: 231 14:53:08 -736.057234 0.1023 BFGS: 232 14:53:08 -736.070618 0.0857 BFGS: 233 14:53:09 -736.081598 0.0692 BFGS: 234 14:53:10 -736.090288 0.0533 BFGS: 235 14:53:10 -736.096697 0.0374 BFGS: 236 14:53:11 -736.100976 0.0225 BFGS: 237 14:53:11 -736.103095 0.0072 BFGS: 238 14:53:12 -736.103529 0.0096 BFGS: 239 14:53:13 -736.103441 0.0089 BFGS: 240 14:53:13 -736.103532 0.0065 BFGS: 241 14:53:14 -736.103736 0.0003 BFGS: 242 14:53:14 -736.103744 0.0001 BFGS: 243 14:53:15 -736.103744 0.0000 BFGS: 244 14:53:15 -736.103744 0.0000 BFGS: 245 14:53:16 -736.103744 0.0000 BFGS: 246 14:53:16 -736.103744 0.0000 Minimization converged after 246 steps. Maximum force component: 1.9315528380944656e-09 eV/Angstrom Maximum stress component: 9.410250455288768e-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 0.00000000e+00 0.00000000e+00] [1.88163719e-01 5.00000000e-01 5.00000000e-01] [6.88163719e-01 5.00000000e-01 1.20428486e-32] [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 0.00000000e+00] [1.00000000e+00 0.00000000e+00 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 0.00000000e+00 2.90020454e-32] [6.88163719e-01 0.00000000e+00 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 0.00000000e+00] [1.00000000e+00 1.88163719e-01 0.00000000e+00] [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 0.00000000e+00 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([[12.474003470372855, -1.063743293728694e-31, 7.121123408820119e-32], [-6.854545521338093e-32, 12.474003470372855, -1.0905709854598546e-17], [2.348890815092269e-32, -1.0905709854598374e-17, 12.474003470372855]]) forces = [[-1.76219250e-09 1.50274169e-41 -4.10010570e-31] [ 1.76219250e-09 8.20021139e-31 1.02502642e-30] [ 1.76219250e-09 8.20021139e-31 -1.12752907e-30] [-1.76219250e-09 8.20021139e-31 2.05005285e-31] [-6.15015854e-31 -1.76219250e-09 1.53900087e-27] [-6.15015854e-31 1.76219250e-09 -1.53705332e-27] [-8.20021139e-31 1.76219250e-09 -1.53982089e-27] [ 4.10010570e-31 -1.76219250e-09 1.53982089e-27] [-2.05005285e-31 1.54084592e-27 -1.76219250e-09] [-8.20021139e-31 -1.54228096e-27 1.76219250e-09] [ 1.64004228e-30 -1.54207595e-27 1.76219250e-09] [-4.10010570e-31 1.54064092e-27 -1.76219250e-09] [ 3.28008456e-30 -1.76219250e-09 1.54351099e-27] [ 1.02502642e-30 1.76219250e-09 -1.54433101e-27] [-3.28008456e-30 1.76219250e-09 -1.53818085e-27] [-4.51011627e-30 -1.76219250e-09 1.54146094e-27] [-1.76219250e-09 -8.20021139e-31 -2.50106447e-29] [ 1.76219250e-09 2.15255549e-30 -7.38019025e-30] [ 1.76219250e-09 -4.10010570e-31 1.55804016e-29] [-1.76219250e-09 4.10010570e-31 1.29153329e-29] [ 2.35756077e-30 -1.53285071e-27 1.76219250e-09] [ 2.05005285e-30 1.53818085e-27 -1.76219250e-09] [-6.15015854e-31 1.54105093e-27 -1.76219250e-09] [ 8.20021139e-31 -1.53715583e-27 1.76219250e-09] [-1.76219250e-09 -8.20021139e-31 3.07507927e-31] [ 1.76219250e-09 -1.50274167e-41 2.30630945e-31] [ 1.76219250e-09 -8.20021139e-31 -3.07507927e-31] [-1.76219250e-09 2.05005285e-31 -9.22523782e-31] [-1.64004228e-30 -1.76219250e-09 1.54146094e-27] [-1.12752907e-30 1.76219250e-09 -1.54064092e-27] [-8.20021139e-31 1.76219250e-09 -1.53531078e-27] [-1.66566794e-30 -1.76219250e-09 1.53982089e-27] [-1.76219250e-09 -1.84504756e-30 3.19808244e-29] [ 1.76219250e-09 -5.12513212e-31 9.43024310e-30] [ 1.76219250e-09 -4.61261891e-31 -5.33013740e-30] [-1.76219250e-09 -2.05005285e-31 -4.20260834e-29] [-1.43503699e-30 -1.54187095e-27 1.76219250e-09] [-3.31825928e-42 1.53777084e-27 -1.76219250e-09] [ 3.07507927e-30 1.54002590e-27 -1.76219250e-09] [-1.64004228e-30 -1.53531078e-27 1.76219250e-09] [ 1.64004228e-30 1.54089717e-27 -1.76219250e-09] [ 2.46006342e-30 -1.54023091e-27 1.76219250e-09] [ 1.64004228e-30 -1.54117905e-27 1.76219250e-09] [ 2.46006342e-30 1.54125593e-27 -1.76219250e-09] [ 4.10010570e-30 -1.76219250e-09 1.53792460e-27] [-8.20021139e-31 1.76219250e-09 -1.54125593e-27] [ 1.23003171e-30 1.76219250e-09 -1.54125593e-27] [-8.20021139e-30 -1.76219250e-09 1.53797585e-27] [ 1.14290446e-29 -1.93155284e-09 1.93155284e-09] [-7.17518497e-31 1.93155284e-09 1.93155284e-09] [-6.56016911e-30 -1.93155284e-09 -1.93155284e-09] [ 1.14802959e-29 1.93155284e-09 -1.93155284e-09] [ 1.93155284e-09 1.68624837e-27 -1.93155284e-09] [ 1.93155284e-09 -1.67066797e-27 1.93155284e-09] [-1.93155284e-09 1.69198851e-27 -1.93155284e-09] [-1.93155284e-09 -1.68624837e-27 1.93155284e-09] [-1.93155284e-09 1.93155284e-09 -1.68214826e-27] [ 1.93155284e-09 1.93155284e-09 -1.67886818e-27] [-1.93155284e-09 -1.93155284e-09 1.70100875e-27] [ 1.93155284e-09 -1.93155284e-09 1.68706839e-27] [-5.74014797e-30 -1.93155284e-09 1.93155284e-09] [ 4.10010570e-30 1.93155284e-09 1.93155284e-09] [ 6.15015854e-30 -1.93155284e-09 -1.93155284e-09] [-4.92012683e-30 1.93155284e-09 -1.93155284e-09] [ 1.93155284e-09 1.68389081e-27 -1.93155284e-09] [ 1.93155284e-09 -1.68594086e-27 1.93155284e-09] [-1.93155284e-09 1.67558809e-27 -1.93155284e-09] [-1.93155284e-09 -1.69198851e-27 1.93155284e-09] [-1.93155284e-09 1.93155284e-09 -1.71166902e-27] [ 1.93155284e-09 1.93155284e-09 -1.68952845e-27] [-1.93155284e-09 -1.93155284e-09 1.72232930e-27] [ 1.93155284e-09 -1.93155284e-09 1.65426754e-27] [-3.28008456e-30 -1.93155284e-09 1.93155284e-09] [ 1.14802959e-29 1.93155284e-09 1.93155284e-09] [ 5.63764533e-30 -1.93155284e-09 -1.93155284e-09] [-2.99307716e-29 1.93155284e-09 -1.93155284e-09] [ 1.93155284e-09 1.69854868e-27 -1.93155284e-09] [ 1.93155284e-09 -1.68870843e-27 1.93155284e-09] [-1.93155284e-09 1.70428883e-27 -1.93155284e-09] [-1.93155284e-09 -1.67558809e-27 1.93155284e-09] [-1.93155284e-09 1.93155284e-09 -1.73544964e-27] [ 1.93155284e-09 1.93155284e-09 -1.67148799e-27] [-1.93155284e-09 -1.93155284e-09 1.66984794e-27] [ 1.93155284e-09 -1.93155284e-09 1.66410780e-27] [-1.80404651e-29 -1.93155284e-09 1.93155284e-09] [-2.05005285e-29 1.93155284e-09 1.93155284e-09] [ 3.28008456e-30 -1.93155284e-09 -1.93155284e-09] [ 1.64004228e-29 1.93155284e-09 -1.93155284e-09] [ 1.93155284e-09 1.69280854e-27 -1.93155284e-09] [ 1.93155284e-09 -1.69854868e-27 1.93155284e-09] [-1.93155284e-09 1.67558809e-27 -1.93155284e-09] [-1.93155284e-09 -1.67886818e-27 1.93155284e-09] [-1.93155284e-09 1.93155284e-09 -1.67230801e-27] [ 1.93155284e-09 1.93155284e-09 -1.71166902e-27] [-1.93155284e-09 -1.93155284e-09 1.66308277e-27] [ 1.93155284e-09 -1.93155284e-09 1.68255827e-27] [-2.05005285e-30 1.69797022e-09 -1.69797022e-09] [-1.64004228e-30 -1.69797022e-09 -1.69797022e-09] [ 3.28008456e-30 1.69797022e-09 1.69797022e-09] [-1.64004228e-30 -1.69797022e-09 1.69797022e-09] [-1.69797022e-09 -1.48777306e-27 1.69797022e-09] [-1.69797022e-09 1.48449298e-27 -1.69797022e-09] [ 1.69797022e-09 -1.48859308e-27 1.69797022e-09] [ 1.69797022e-09 1.48695304e-27 -1.69797022e-09] [ 1.69797022e-09 -1.69797022e-09 1.48777306e-27] [-1.69797022e-09 -1.69797022e-09 1.48121289e-27] [ 1.69797022e-09 1.69797022e-09 -1.48121289e-27] [-1.69797022e-09 1.69797022e-09 -1.48695304e-27] [ 2.87007399e-30 1.69797022e-09 -1.69797022e-09] [ 6.13312920e-42 -1.69797022e-09 -1.69797022e-09] [ 8.20021139e-31 1.69797022e-09 1.69797022e-09] [ 8.20021139e-31 -1.69797022e-09 1.69797022e-09] [-1.69797022e-09 -1.48613302e-27 1.69797022e-09] [-1.69797022e-09 1.48449298e-27 -1.69797022e-09] [ 1.69797022e-09 -1.48613302e-27 1.69797022e-09] [ 1.69797022e-09 1.48572301e-27 -1.69797022e-09] [ 1.69797022e-09 -1.69797022e-09 1.48920810e-27] [-1.69797022e-09 -1.69797022e-09 1.48449298e-27] [ 1.69797022e-09 1.69797022e-09 -1.48039287e-27] [-1.69797022e-09 1.69797022e-09 -1.48449298e-27] [ 8.20021139e-31 1.69797022e-09 -1.69797022e-09] [-8.20021139e-31 -1.69797022e-09 -1.69797022e-09] [-8.20021139e-31 1.69797022e-09 1.69797022e-09] [ 1.25277829e-41 -1.69797022e-09 1.69797022e-09] [-1.69797022e-09 -1.48367295e-27 1.69797022e-09] [-1.69797022e-09 1.47875283e-27 -1.69797022e-09] [ 1.69797022e-09 -1.48244292e-27 1.69797022e-09] [ 1.69797022e-09 1.48203291e-27 -1.69797022e-09] [ 1.69797022e-09 -1.69797022e-09 1.48531300e-27] [-1.69797022e-09 -1.69797022e-09 1.48039287e-27] [ 1.69797022e-09 1.69797022e-09 -1.48531300e-27] [-1.69797022e-09 1.69797022e-09 -1.48613302e-27] [ 2.46006342e-30 1.69797022e-09 -1.69797022e-09] [ 3.28008456e-30 -1.69797022e-09 -1.69797022e-09] [ 8.20021139e-31 1.69797022e-09 1.69797022e-09] [ 2.46006342e-30 -1.69797022e-09 1.69797022e-09] [-1.69797022e-09 -1.48449298e-27 1.69797022e-09] [-1.69797022e-09 1.48982311e-27 -1.69797022e-09] [ 1.69797022e-09 -1.48285293e-27 1.69797022e-09] [ 1.69797022e-09 1.48859308e-27 -1.69797022e-09] [ 1.69797022e-09 -1.69797022e-09 1.48613302e-27] [-1.69797022e-09 -1.69797022e-09 1.48613302e-27] [ 1.69797022e-09 1.69797022e-09 -1.48531300e-27] [-1.69797022e-09 1.69797022e-09 -1.49228318e-27]] stress = [-9.41025046e-11 -9.41025046e-11 -9.41025046e-11 3.61665114e-27 1.68992511e-33 -7.38620126e-51] energy per atom = -5.015818454837065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0