element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A2B7C3_mC48_15_f_e3f_af Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0084', '0.54388127', '1.4561631', '119.603', '0.39703151', '0.78549713', '0.95531117', '0.68303886', '0.51670101', '0.68609689', '0.62734209', '0.42043284', '0.20303344', '0.53542212', '0.78409559', '0.8821674', '0.90998471', '0.40743438', '0.96551938', '0.61498609'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.78549713 0.95531117 0.68303886] [0. 0.39703151 0.25 ] [0.51670101 0.68609689 0.62734209] [0.42043284 0.20303344 0.53542212] [0.78409559 0.8821674 0.90998471] [0. 0. 0. ] [0.40743438 0.96551938 0.61498609]] spacegroup = 15 cell = [[9.0084, 0, 0], [0, 4.8995, 0], [-6.479978419321, 0, 11.405434361528]] ========================================= Step Time Energy fmax BFGS: 0 15:37:39 -229.736128 7.037193 BFGS: 1 15:37:40 -237.581721 6.879388 BFGS: 2 15:37:40 -243.296373 7.589161 BFGS: 3 15:37:40 -248.778719 7.682834 BFGS: 4 15:37:40 -253.711467 6.141171 BFGS: 5 15:37:41 -256.506127 5.828699 BFGS: 6 15:37:41 -257.914942 5.308488 BFGS: 7 15:37:42 -259.181323 4.423221 BFGS: 8 15:37:42 -260.249420 3.659753 BFGS: 9 15:37:43 -261.190844 3.354199 BFGS: 10 15:37:44 -262.068837 2.941135 BFGS: 11 15:37:45 -262.760026 2.702531 BFGS: 12 15:37:45 -263.372484 2.123010 BFGS: 13 15:37:46 -263.944373 1.915244 BFGS: 14 15:37:47 -264.423317 1.734509 BFGS: 15 15:37:47 -264.847766 1.578491 BFGS: 16 15:37:48 -265.219870 1.439628 BFGS: 17 15:37:48 -265.546058 1.313466 BFGS: 18 15:37:49 -265.830700 1.198304 BFGS: 19 15:37:49 -266.077911 1.113580 BFGS: 20 15:37:50 -266.290964 1.015605 BFGS: 21 15:37:50 -266.473750 0.924652 BFGS: 22 15:37:51 -266.626467 0.840666 BFGS: 23 15:37:51 -266.756745 0.764597 BFGS: 24 15:37:52 -266.867502 0.694116 BFGS: 25 15:37:53 -266.961961 0.625568 BFGS: 26 15:37:53 -267.043597 0.565204 BFGS: 27 15:37:53 -267.115052 0.507175 BFGS: 28 15:37:54 -267.178994 0.488641 BFGS: 29 15:37:55 -267.239139 0.524164 BFGS: 30 15:37:55 -267.299688 0.543142 BFGS: 31 15:37:56 -267.357215 0.534904 BFGS: 32 15:37:57 -267.416163 0.520687 BFGS: 33 15:37:57 -267.474418 0.490340 BFGS: 34 15:37:58 -267.530299 0.448374 BFGS: 35 15:37:58 -267.582859 0.397259 BFGS: 36 15:37:59 -267.632111 0.341603 BFGS: 37 15:37:59 -267.678901 0.393036 BFGS: 38 15:38:00 -267.724356 0.456295 BFGS: 39 15:38:01 -267.769162 0.513846 BFGS: 40 15:38:02 -267.813217 0.555954 BFGS: 41 15:38:02 -267.855499 0.575003 BFGS: 42 15:38:03 -267.895605 0.571245 BFGS: 43 15:38:03 -267.938134 0.535972 BFGS: 44 15:38:04 -267.977219 0.487997 BFGS: 45 15:38:04 -268.013830 0.428283 BFGS: 46 15:38:05 -268.048979 0.361829 BFGS: 47 15:38:05 -268.083738 0.312391 BFGS: 48 15:38:06 -268.115737 0.285439 BFGS: 49 15:38:07 -268.147697 0.254612 BFGS: 50 15:38:07 -268.178936 0.230252 BFGS: 51 15:38:08 -268.208426 0.205709 BFGS: 52 15:38:08 -268.235861 0.176469 BFGS: 53 15:38:09 -268.259303 0.139512 BFGS: 54 15:38:09 -268.274887 0.097603 BFGS: 55 15:38:10 -268.281976 0.109984 BFGS: 56 15:38:11 -268.293227 0.102073 BFGS: 57 15:38:11 -268.297971 0.097322 BFGS: 58 15:38:12 -268.302349 0.094796 BFGS: 59 15:38:13 -268.307633 0.091610 BFGS: 60 15:38:13 -268.313755 0.091358 BFGS: 61 15:38:14 -268.318038 0.123353 BFGS: 62 15:38:15 -268.321021 0.138333 BFGS: 63 15:38:15 -268.323420 0.123048 BFGS: 64 15:38:15 -268.325324 0.124251 BFGS: 65 15:38:16 -268.327443 0.127475 BFGS: 66 15:38:17 -268.330597 0.124835 BFGS: 67 15:38:17 -268.332515 0.115073 BFGS: 68 15:38:18 -268.335479 0.103534 BFGS: 69 15:38:18 -268.337956 0.101698 BFGS: 70 15:38:19 -268.341319 0.087317 BFGS: 71 15:38:19 -268.344138 0.110340 BFGS: 72 15:38:20 -268.347719 0.131098 BFGS: 73 15:38:20 -268.351984 0.132796 BFGS: 74 15:38:21 -268.358535 0.130852 BFGS: 75 15:38:22 -268.364058 0.178478 BFGS: 76 15:38:22 -268.369652 0.216716 BFGS: 77 15:38:23 -268.374801 0.231832 BFGS: 78 15:38:23 -268.379811 0.230698 BFGS: 79 15:38:24 -268.384684 0.219779 BFGS: 80 15:38:25 -268.389521 0.202250 BFGS: 81 15:38:25 -268.394307 0.180613 BFGS: 82 15:38:26 -268.399029 0.156226 BFGS: 83 15:38:27 -268.403626 0.145024 BFGS: 84 15:38:28 -268.408031 0.133370 BFGS: 85 15:38:28 -268.412151 0.117291 BFGS: 86 15:38:29 -268.415882 0.096538 BFGS: 87 15:38:30 -268.419088 0.075829 BFGS: 88 15:38:31 -268.421607 0.061197 BFGS: 89 15:38:31 -268.423102 0.071537 BFGS: 90 15:38:32 -268.424011 0.064412 BFGS: 91 15:38:32 -268.425560 0.055857 BFGS: 92 15:38:33 -268.426320 0.047966 BFGS: 93 15:38:33 -268.426945 0.039424 BFGS: 94 15:38:33 -268.427464 0.029938 BFGS: 95 15:38:34 -268.427643 0.029481 BFGS: 96 15:38:35 -268.427809 0.035928 BFGS: 97 15:38:35 -268.427826 0.033606 BFGS: 98 15:38:36 -268.427902 0.030600 BFGS: 99 15:38:36 -268.428064 0.029505 BFGS: 100 15:38:37 -268.428409 0.029906 BFGS: 101 15:38:37 -268.428965 0.034000 BFGS: 102 15:38:38 -268.429795 0.028834 BFGS: 103 15:38:38 -268.430669 0.042069 BFGS: 104 15:38:39 -268.431220 0.048769 BFGS: 105 15:38:39 -268.431423 0.041235 BFGS: 106 15:38:40 -268.431537 0.027611 BFGS: 107 15:38:40 -268.431716 0.018535 BFGS: 108 15:38:40 -268.432033 0.031561 BFGS: 109 15:38:41 -268.432484 0.060712 BFGS: 110 15:38:41 -268.432964 0.069546 BFGS: 111 15:38:42 -268.433438 0.057608 BFGS: 112 15:38:42 -268.433967 0.030617 BFGS: 113 15:38:42 -268.434515 0.019641 BFGS: 114 15:38:42 -268.434875 0.025701 BFGS: 115 15:38:42 -268.434991 0.023820 BFGS: 116 15:38:43 -268.435023 0.012241 BFGS: 117 15:38:43 -268.435056 0.013161 BFGS: 118 15:38:44 -268.435098 0.012512 BFGS: 119 15:38:44 -268.435132 0.011197 BFGS: 120 15:38:45 -268.435157 0.010078 BFGS: 121 15:38:45 -268.435179 0.009023 BFGS: 122 15:38:45 -268.435194 0.008316 BFGS: 123 15:38:46 -268.435197 0.009378 BFGS: 124 15:38:46 -268.435189 0.012250 BFGS: 125 15:38:47 -268.435184 0.014032 BFGS: 126 15:38:47 -268.435210 0.014366 BFGS: 127 15:38:47 -268.435309 0.014422 BFGS: 128 15:38:48 -268.435497 0.015564 BFGS: 129 15:38:48 -268.435733 0.013410 BFGS: 130 15:38:49 -268.435969 0.009740 BFGS: 131 15:38:49 -268.436153 0.007551 BFGS: 132 15:38:49 -268.436217 0.003379 BFGS: 133 15:38:50 -268.436206 0.000789 BFGS: 134 15:38:50 -268.436195 0.000184 BFGS: 135 15:38:51 -268.436193 0.000108 BFGS: 136 15:38:51 -268.436192 0.000048 BFGS: 137 15:38:52 -268.436192 0.000016 BFGS: 138 15:38:52 -268.436192 0.000003 BFGS: 139 15:38:52 -268.436192 0.000000 BFGS: 140 15:38:53 -268.436192 0.000000 BFGS: 141 15:38:53 -268.436192 0.000000 BFGS: 142 15:38:53 -268.436192 0.000000 Minimization converged after 142 steps. Maximum force component: 4.61320975898679e-09 eV/Angstrom Maximum stress component: 2.1067301154972916e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', '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'] basis = [[7.60612165e-01 9.43199527e-01 6.55400484e-01] [2.39387835e-01 9.43199527e-01 8.44599516e-01] [2.60612165e-01 4.43199527e-01 6.55400484e-01] [7.39387835e-01 4.43199527e-01 8.44599516e-01] [2.39387835e-01 5.68004729e-02 3.44599516e-01] [7.60612165e-01 5.68004729e-02 1.55400484e-01] [7.39387835e-01 5.56800473e-01 3.44599516e-01] [2.60612165e-01 5.56800473e-01 1.55400484e-01] [4.68548451e-17 4.10942052e-01 2.50000000e-01] [5.00000000e-01 9.10942052e-01 2.50000000e-01] [1.00000000e+00 5.89057948e-01 7.50000000e-01] [5.00000000e-01 8.90579481e-02 7.50000000e-01] [5.25534650e-01 7.13442347e-01 6.30556848e-01] [4.74465350e-01 7.13442347e-01 8.69443152e-01] [2.55346497e-02 2.13442347e-01 6.30556848e-01] [9.74465350e-01 2.13442347e-01 8.69443152e-01] [4.74465350e-01 2.86557653e-01 3.69443152e-01] [5.25534650e-01 2.86557653e-01 1.30556848e-01] [9.74465350e-01 7.86557653e-01 3.69443152e-01] [2.55346497e-02 7.86557653e-01 1.30556848e-01] [4.13107509e-01 1.84562447e-01 5.38782104e-01] [5.86892491e-01 1.84562447e-01 9.61217896e-01] [9.13107509e-01 6.84562447e-01 5.38782104e-01] [8.68924911e-02 6.84562447e-01 9.61217896e-01] [5.86892491e-01 8.15437553e-01 4.61217896e-01] [4.13107509e-01 8.15437553e-01 3.87821038e-02] [8.68924911e-02 3.15437553e-01 4.61217896e-01] [9.13107509e-01 3.15437553e-01 3.87821038e-02] [7.64938890e-01 8.73453921e-01 9.02679289e-01] [2.35061110e-01 8.73453921e-01 5.97320711e-01] [2.64938890e-01 3.73453921e-01 9.02679289e-01] [7.35061110e-01 3.73453921e-01 5.97320711e-01] [2.35061110e-01 1.26546079e-01 9.73207111e-02] [7.64938890e-01 1.26546079e-01 4.02679289e-01] [7.35061110e-01 6.26546079e-01 9.73207111e-02] [2.64938890e-01 6.26546079e-01 4.02679289e-01] [2.10627035e-16 1.00000000e+00 1.55746531e-16] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.56022449e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.13264814e-01 9.61454484e-01 6.19997315e-01] [5.86735186e-01 9.61454484e-01 8.80002685e-01] [9.13264814e-01 4.61454484e-01 6.19997315e-01] [8.67351857e-02 4.61454484e-01 8.80002685e-01] [5.86735186e-01 3.85455164e-02 3.80002685e-01] [4.13264814e-01 3.85455164e-02 1.19997315e-01] [8.67351857e-02 5.38545516e-01 3.80002685e-01] [9.13264814e-01 5.38545516e-01 1.19997315e-01]] cellpar = Cell([[9.481602076823469, -7.162018171286251e-19, -0.098146597398753], [-4.131639650791902e-19, 5.180375534298823, 2.885541357327012e-18], [-6.94650123213799, 7.148680495238045e-18, 12.035327495532295]]) forces = [[-4.08846858e-10 -1.28324722e-11 3.20310907e-10] [ 4.08846858e-10 -1.28324722e-11 -3.20310907e-10] [-4.08846858e-10 -1.28324722e-11 3.20310907e-10] [ 4.08846858e-10 -1.28324722e-11 -3.20310907e-10] [ 4.08846858e-10 1.28324722e-11 -3.20310907e-10] [-4.08846858e-10 1.28324722e-11 3.20310907e-10] [ 4.08846858e-10 1.28324722e-11 -3.20310907e-10] [-4.08846858e-10 1.28324722e-11 3.20310907e-10] [ 6.04384293e-25 -2.06790892e-09 -6.25900732e-25] [ 6.69915114e-25 -2.06790892e-09 -3.17331838e-25] [-6.69915114e-25 2.06790892e-09 3.17331838e-25] [-6.04384293e-25 2.06790892e-09 6.25900732e-25] [ 2.19090749e-09 -4.61320976e-09 3.30009814e-10] [-2.19090749e-09 -4.61320976e-09 -3.30009814e-10] [ 2.19090749e-09 -4.61320976e-09 3.30009814e-10] [-2.19090749e-09 -4.61320976e-09 -3.30009814e-10] [-2.19090749e-09 4.61320976e-09 -3.30009814e-10] [ 2.19090749e-09 4.61320976e-09 3.30009814e-10] [-2.19090749e-09 4.61320976e-09 -3.30009814e-10] [ 2.19090749e-09 4.61320976e-09 3.30009814e-10] [ 4.49458995e-11 2.20753788e-09 -1.42371973e-09] [-4.49458995e-11 2.20753788e-09 1.42371973e-09] [ 4.49458995e-11 2.20753788e-09 -1.42371973e-09] [-4.49458995e-11 2.20753788e-09 1.42371973e-09] [-4.49458995e-11 -2.20753788e-09 1.42371973e-09] [ 4.49458995e-11 -2.20753788e-09 -1.42371973e-09] [-4.49458995e-11 -2.20753788e-09 1.42371973e-09] [ 4.49458995e-11 -2.20753788e-09 -1.42371973e-09] [ 3.69852938e-09 -6.22038455e-10 4.01692787e-10] [-3.69852938e-09 -6.22038455e-10 -4.01692787e-10] [ 3.69852938e-09 -6.22038455e-10 4.01692787e-10] [-3.69852938e-09 -6.22038455e-10 -4.01692787e-10] [-3.69852938e-09 6.22038455e-10 -4.01692787e-10] [ 3.69852938e-09 6.22038455e-10 4.01692787e-10] [-3.69852938e-09 6.22038455e-10 -4.01692787e-10] [ 3.69852938e-09 6.22038455e-10 4.01692787e-10] [-5.61133901e-27 2.09233702e-27 9.72206013e-27] [ 1.88818552e-26 4.18467403e-27 -1.95234024e-26] [ 5.61133901e-27 2.09233702e-27 -9.72206013e-27] [-1.12226780e-26 1.15493162e-44 1.94441203e-26] [ 1.71724297e-09 1.49234617e-09 -2.92046644e-10] [-1.71724297e-09 1.49234617e-09 2.92046644e-10] [ 1.71724297e-09 1.49234617e-09 -2.92046644e-10] [-1.71724297e-09 1.49234617e-09 2.92046644e-10] [-1.71724297e-09 -1.49234617e-09 2.92046644e-10] [ 1.71724297e-09 -1.49234617e-09 -2.92046644e-10] [-1.71724297e-09 -1.49234617e-09 2.92046644e-10] [ 1.71724297e-09 -1.49234617e-09 -2.92046644e-10]] stress = [-1.95941597e-10 -2.10673012e-10 -8.89011583e-11 4.67833225e-26 9.81063577e-12 -1.18365742e-29] energy per atom = -5.5113564778181745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0