element(s): ['Ce', 'Na', 'O', 'Si'] AFLOW prototype label: AB8C18D6_hR33_166_a_cde_g2h_h Parameter names: ['a', 'c/a', 'x2', 'x5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.60574', '1.2726372', '0.25479181', '0.24936478', '0.20126477', '0.91613884', '0.21187193', '0.55281045', '0.28417838', '0.73193904'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.25479181] [0.5 0. 0.5 ] [0.5 0. 0. ] [0.74936478 0. 0.5 ] [0.76170864 0.23829136 0.43955613] [0.88635383 0.11364617 0.3255181 ] [0.85074645 0.14925355 0.43343193]] spacegroup = 166 cell = [[10.6057, 0, 0], [-5.30285, 9.1848056249166, 0], [0, 0, 13.4973]] ========================================= Step Time Energy fmax BFGS: 0 11:04:25 -530.267151 2.6522 BFGS: 1 11:04:27 -531.920647 1.2167 BFGS: 2 11:04:28 -532.723679 1.1403 BFGS: 3 11:04:29 -533.758475 1.0067 BFGS: 4 11:04:31 -534.328486 0.8922 BFGS: 5 11:04:31 -534.649124 0.7549 BFGS: 6 11:04:33 -534.819916 0.4642 BFGS: 7 11:04:34 -534.896085 0.5296 BFGS: 8 11:04:35 -534.934969 0.5634 BFGS: 9 11:04:37 -534.951619 0.5744 BFGS: 10 11:04:38 -534.988107 0.5788 BFGS: 11 11:04:39 -535.024344 0.5743 BFGS: 12 11:04:40 -535.061060 0.5679 BFGS: 13 11:04:41 -535.097916 0.5614 BFGS: 14 11:04:42 -535.134320 0.5551 BFGS: 15 11:04:43 -535.169808 0.5489 BFGS: 16 11:04:43 -535.204026 0.5426 BFGS: 17 11:04:44 -535.236704 0.5359 BFGS: 18 11:04:45 -535.267647 0.5288 BFGS: 19 11:04:46 -535.296727 0.5211 BFGS: 20 11:04:47 -535.323882 0.5128 BFGS: 21 11:04:48 -535.349114 0.5037 BFGS: 22 11:04:49 -535.372481 0.4941 BFGS: 23 11:04:50 -535.394096 0.4838 BFGS: 24 11:04:51 -535.414117 0.4729 BFGS: 25 11:04:53 -535.432734 0.4615 BFGS: 26 11:04:54 -535.450167 0.4496 BFGS: 27 11:04:56 -535.466644 0.4373 BFGS: 28 11:05:00 -535.482397 0.4247 BFGS: 29 11:05:02 -535.497649 0.4118 BFGS: 30 11:05:03 -535.512600 0.3986 BFGS: 31 11:05:05 -535.527428 0.3853 BFGS: 32 11:05:06 -535.542283 0.3719 BFGS: 33 11:05:08 -535.557282 0.3584 BFGS: 34 11:05:09 -535.572519 0.3449 BFGS: 35 11:05:10 -535.588061 0.3313 BFGS: 36 11:05:11 -535.603954 0.3178 BFGS: 37 11:05:12 -535.620227 0.3043 BFGS: 38 11:05:14 -535.636892 0.2909 BFGS: 39 11:05:15 -535.653947 0.2775 BFGS: 40 11:05:16 -535.671380 0.2643 BFGS: 41 11:05:17 -535.689166 0.2511 BFGS: 42 11:05:18 -535.707272 0.2380 BFGS: 43 11:05:19 -535.725656 0.2251 BFGS: 44 11:05:21 -535.744265 0.2122 BFGS: 45 11:05:22 -535.763042 0.1995 BFGS: 46 11:05:24 -535.781920 0.1869 BFGS: 47 11:05:25 -535.800826 0.1744 BFGS: 48 11:05:26 -535.819682 0.1621 BFGS: 49 11:05:28 -535.838405 0.1518 BFGS: 50 11:05:29 -535.856907 0.1483 BFGS: 51 11:05:31 -535.875098 0.1439 BFGS: 52 11:05:32 -535.892884 0.1386 BFGS: 53 11:05:33 -535.910168 0.1324 BFGS: 54 11:05:34 -535.926850 0.1252 BFGS: 55 11:05:35 -535.942825 0.1170 BFGS: 56 11:05:36 -535.957982 0.1076 BFGS: 57 11:05:37 -535.972203 0.0969 BFGS: 58 11:05:38 -535.985355 0.0932 BFGS: 59 11:05:38 -535.997283 0.0956 BFGS: 60 11:05:39 -536.007796 0.0980 BFGS: 61 11:05:40 -536.016633 0.1006 BFGS: 62 11:05:41 -536.022294 0.1027 BFGS: 63 11:05:42 -536.024656 0.1026 BFGS: 64 11:05:43 -536.027760 0.0985 BFGS: 65 11:05:44 -536.028339 0.0926 BFGS: 66 11:05:46 -536.028296 0.0884 BFGS: 67 11:05:47 -536.028351 0.0838 BFGS: 68 11:05:48 -536.028802 0.0765 BFGS: 69 11:05:49 -536.030191 0.0655 BFGS: 70 11:05:50 -536.033048 0.0924 BFGS: 71 11:05:51 -536.036241 0.1072 BFGS: 72 11:05:52 -536.039962 0.1125 BFGS: 73 11:05:52 -536.044108 0.1122 BFGS: 74 11:05:53 -536.048599 0.1077 BFGS: 75 11:05:55 -536.053355 0.0994 BFGS: 76 11:05:56 -536.058258 0.0870 BFGS: 77 11:05:57 -536.062472 0.0720 BFGS: 78 11:05:58 -536.065870 0.0549 BFGS: 79 11:05:59 -536.068313 0.0354 BFGS: 80 11:05:59 -536.069518 0.0127 BFGS: 81 11:06:01 -536.069614 0.0079 BFGS: 82 11:06:02 -536.069696 0.0040 BFGS: 83 11:06:03 -536.069788 0.0011 BFGS: 84 11:06:05 -536.069806 0.0010 BFGS: 85 11:06:06 -536.069797 0.0008 BFGS: 86 11:06:08 -536.069768 0.0004 BFGS: 87 11:06:09 -536.069742 0.0001 BFGS: 88 11:06:10 -536.069734 0.0000 BFGS: 89 11:06:10 -536.069734 0.0000 BFGS: 90 11:06:12 -536.069734 0.0000 BFGS: 91 11:06:13 -536.069734 0.0000 BFGS: 92 11:06:14 -536.069734 0.0000 BFGS: 93 11:06:15 -536.069735 0.0000 BFGS: 94 11:06:16 -536.069734 0.0000 BFGS: 95 11:06:18 -536.069734 0.0000 BFGS: 96 11:06:18 -536.069735 0.0000 BFGS: 97 11:06:19 -536.069734 0.0000 BFGS: 98 11:06:20 -536.069734 0.0000 BFGS: 99 11:06:21 -536.069734 0.0000 BFGS: 100 11:06:22 -536.069734 0.0000 BFGS: 101 11:06:23 -536.069734 0.0000 BFGS: 102 11:06:23 -536.069734 0.0000 BFGS: 103 11:06:24 -536.069734 0.0000 BFGS: 104 11:06:25 -536.069734 0.0000 BFGS: 105 11:06:26 -536.069734 0.0000 BFGS: 106 11:06:27 -536.069734 0.0000 BFGS: 107 11:06:28 -536.069734 0.0000 BFGS: 108 11:06:29 -536.069734 0.0000 BFGS: 109 11:06:30 -536.069734 0.0000 Minimization converged after 109 steps. Maximum force component: 6.531690661196524e-09 eV/Angstrom Maximum stress component: 3.965009583305136e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', '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', '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'] basis = [[1.18979672e-32 1.12987890e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [4.54615307e-18 0.00000000e+00 2.72967267e-01] [0.00000000e+00 9.67008401e-17 7.27032733e-01] [6.66666667e-01 3.33333333e-01 6.06300600e-01] [6.66666667e-01 3.33333333e-01 6.03660663e-02] [3.33333333e-01 6.66666667e-01 9.39633934e-01] [3.33333333e-01 6.66666667e-01 3.93699400e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.36955018e-33] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [7.51904387e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 7.51904387e-01 5.00000000e-01] [2.48095613e-01 2.48095613e-01 5.00000000e-01] [4.18571054e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.52377202e-02 8.33333333e-01] [9.14762280e-01 5.81428946e-01 8.33333333e-01] [8.52377202e-02 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.18571054e-01 1.66666667e-01] [5.81428946e-01 9.14762280e-01 1.66666667e-01] [2.48095613e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 2.48095613e-01 5.00000000e-01] [7.51904387e-01 7.51904387e-01 5.00000000e-01] [9.14762280e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.81428946e-01 8.33333333e-01] [4.18571054e-01 8.52377202e-02 8.33333333e-01] [5.81428946e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.14762280e-01 1.66666667e-01] [8.52377202e-02 4.18571054e-01 1.66666667e-01] [7.62927400e-01 2.37072600e-01 4.30170623e-01] [7.62927400e-01 5.25854800e-01 4.30170623e-01] [4.74145200e-01 2.37072600e-01 4.30170623e-01] [2.37072600e-01 7.62927400e-01 5.69829377e-01] [5.25854800e-01 7.62927400e-01 5.69829377e-01] [2.37072600e-01 4.74145200e-01 5.69829377e-01] [4.29594067e-01 5.70405933e-01 7.63503957e-01] [4.29594067e-01 8.59188133e-01 7.63503957e-01] [1.40811867e-01 5.70405933e-01 7.63503957e-01] [9.03739267e-01 9.62607334e-02 9.03162710e-01] [1.92521467e-01 9.62607334e-02 9.03162710e-01] [9.03739267e-01 8.07478533e-01 9.03162710e-01] [9.62607334e-02 9.03739267e-01 9.68372901e-02] [9.62607334e-02 1.92521467e-01 9.68372901e-02] [8.07478533e-01 9.03739267e-01 9.68372901e-02] [5.70405933e-01 4.29594067e-01 2.36496043e-01] [8.59188133e-01 4.29594067e-01 2.36496043e-01] [5.70405933e-01 1.40811867e-01 2.36496043e-01] [8.85971735e-01 1.14028265e-01 3.22804019e-01] [8.85971735e-01 7.71943469e-01 3.22804019e-01] [2.28056531e-01 1.14028265e-01 3.22804019e-01] [1.14028265e-01 8.85971735e-01 6.77195981e-01] [7.71943469e-01 8.85971735e-01 6.77195981e-01] [1.14028265e-01 2.28056531e-01 6.77195981e-01] [5.52638401e-01 4.47361599e-01 6.56137352e-01] [5.52638401e-01 1.05276803e-01 6.56137352e-01] [8.94723197e-01 4.47361599e-01 6.56137352e-01] [7.80694932e-01 2.19305068e-01 1.05293142e-02] [4.38610136e-01 2.19305068e-01 1.05293142e-02] [7.80694932e-01 5.61389864e-01 1.05293142e-02] [2.19305068e-01 7.80694932e-01 9.89470686e-01] [2.19305068e-01 4.38610136e-01 9.89470686e-01] [5.61389864e-01 7.80694932e-01 9.89470686e-01] [4.47361599e-01 5.52638401e-01 3.43862648e-01] [1.05276803e-01 5.52638401e-01 3.43862648e-01] [4.47361599e-01 8.94723197e-01 3.43862648e-01] [8.50724012e-01 1.49275988e-01 4.34812407e-01] [8.50724012e-01 7.01448025e-01 4.34812407e-01] [2.98551975e-01 1.49275988e-01 4.34812407e-01] [1.49275988e-01 8.50724012e-01 5.65187593e-01] [7.01448025e-01 8.50724012e-01 5.65187593e-01] [1.49275988e-01 2.98551975e-01 5.65187593e-01] [5.17390679e-01 4.82609321e-01 7.68145741e-01] [5.17390679e-01 3.47813583e-02 7.68145741e-01] [9.65218642e-01 4.82609321e-01 7.68145741e-01] [8.15942654e-01 1.84057346e-01 8.98520926e-01] [3.68114692e-01 1.84057346e-01 8.98520926e-01] [8.15942654e-01 6.31885308e-01 8.98520926e-01] [1.84057346e-01 8.15942654e-01 1.01479074e-01] [1.84057346e-01 3.68114692e-01 1.01479074e-01] [6.31885308e-01 8.15942654e-01 1.01479074e-01] [4.82609321e-01 5.17390679e-01 2.31854259e-01] [3.47813583e-02 5.17390679e-01 2.31854259e-01] [4.82609321e-01 9.65218642e-01 2.31854259e-01]] cellpar = Cell([[10.60002840093642, -1.648230181722413e-18, 1.155897078392139e-32], [-5.30001420046821, 9.17989387604747, 2.273998597337914e-32], [8.643124410398217e-31, 1.1740869851555403e-30, 13.072274890344305]]) forces = [[-4.45970560e-28 6.93452988e-47 -6.00729575e-25] [ 4.45970560e-28 -6.93452989e-47 -6.00729575e-25] [-3.97190275e-56 -5.39545551e-56 -6.00729575e-25] [ 2.37850965e-28 2.02231273e-40 2.25164175e-09] [-7.13552896e-28 4.11969957e-28 -2.25164175e-09] [ 1.48874010e-40 2.02231310e-40 2.25164175e-09] [-3.56776448e-28 2.05984978e-28 -2.25164175e-09] [ 2.37850965e-28 2.02231273e-40 2.25164175e-09] [-7.13552896e-28 4.11969957e-28 -2.25164175e-09] [ 3.68668996e-27 -2.88378970e-27 -1.87727992e-25] [-1.24277129e-26 3.39875214e-27 -3.75455984e-26] [-4.99487027e-27 -1.23590987e-27 -1.50182394e-25] [-1.05843680e-26 5.76757939e-27 7.50911969e-25] [-6.65982703e-27 4.94363948e-27 -1.05127676e-24] [ 6.89767799e-27 -5.35560944e-27 9.01094363e-25] [ 3.56776448e-27 -2.88378970e-27 -1.87727992e-25] [-1.23682502e-26 3.29575965e-27 -3.75455984e-26] [-4.99487027e-27 -1.23590987e-27 -1.50182394e-25] [ 1.52224618e-26 -4.61406351e-26 -1.87727992e-25] [ 3.61533467e-26 -1.64787983e-26 -3.75455984e-26] [ 6.65982703e-26 5.60279141e-26 4.50547181e-25] [-2.28336927e-26 7.25067124e-26 -6.75820772e-25] [ 5.89870394e-26 5.60279141e-26 -1.50182394e-25] [ 9.51403861e-27 -2.96618369e-26 -6.00729575e-25] [ 1.52224618e-26 -4.61406351e-26 -1.87727992e-25] [ 3.61533467e-26 -1.64787983e-26 -3.75455984e-26] [ 6.65982703e-26 5.60279141e-26 4.50547181e-25] [ 2.04814150e-09 2.60476056e-26 -1.50182394e-25] [-1.02407075e-09 1.77374257e-09 -1.50182394e-25] [-1.02407075e-09 -1.77374257e-09 4.50547181e-25] [ 2.04814150e-09 -3.98675875e-26 -9.01094363e-25] [-1.02407075e-09 1.77374257e-09 -3.00364788e-25] [-1.02407075e-09 -1.77374257e-09 -1.50182394e-25] [ 2.04814150e-09 2.27518459e-26 -1.50182394e-25] [-1.02407075e-09 1.77374257e-09 -1.50182394e-25] [-1.02407075e-09 -1.77374257e-09 4.50547181e-25] [-2.04814150e-09 -6.55967214e-26 6.75820772e-25] [ 1.02407075e-09 -1.77374257e-09 -4.39382870e-42] [ 1.02407075e-09 1.77374257e-09 -1.65200633e-24] [-2.04814150e-09 -3.92306442e-26 -2.23342871e-42] [ 1.02407075e-09 -1.77374257e-09 -3.00364788e-25] [ 1.02407075e-09 1.77374257e-09 6.62725742e-42] [-2.04814150e-09 -6.23009617e-26 6.75820772e-25] [ 1.02407075e-09 -1.77374257e-09 -4.39382870e-42] [ 1.02407075e-09 1.77374257e-09 -1.65200633e-24] [-3.56826360e-09 2.06013795e-09 4.59365414e-09] [-1.15974131e-25 -4.12027590e-09 4.59365414e-09] [ 3.56826360e-09 2.06013795e-09 4.59365414e-09] [ 3.56826360e-09 -2.06013795e-09 -4.59365414e-09] [-3.56826360e-09 -2.06013795e-09 -4.59365414e-09] [ 5.29564437e-25 4.12027590e-09 -4.59365414e-09] [-3.56826360e-09 2.06013795e-09 4.59365414e-09] [ 2.97616175e-25 -4.12027590e-09 4.59365414e-09] [ 3.56826360e-09 2.06013795e-09 4.59365414e-09] [ 3.56826360e-09 -2.06013795e-09 -4.59365414e-09] [-3.56826360e-09 -2.06013795e-09 -4.59365414e-09] [-2.97616175e-25 4.12027590e-09 -4.59365414e-09] [-3.56826360e-09 2.06013795e-09 4.59365414e-09] [ 2.97616175e-25 -4.12027590e-09 4.59365414e-09] [ 3.56826360e-09 2.06013795e-09 4.59365414e-09] [ 3.56826360e-09 -2.06013795e-09 -4.59365414e-09] [-3.56826360e-09 -2.06013795e-09 -4.59365414e-09] [-2.97616175e-25 4.12027590e-09 -4.59365414e-09] [ 5.65661004e-09 -3.26584533e-09 -3.96347728e-09] [-2.55888794e-24 6.53169066e-09 -3.96347728e-09] [-5.65661004e-09 -3.26584533e-09 -3.96347728e-09] [-5.65661004e-09 3.26584533e-09 3.96347728e-09] [ 5.65661004e-09 3.26584533e-09 3.96347728e-09] [-1.01867114e-24 -6.53169066e-09 3.96347728e-09] [ 5.65661004e-09 -3.26584533e-09 -3.96347728e-09] [ 1.01867114e-24 6.53169066e-09 -3.96347728e-09] [-5.65661004e-09 -3.26584533e-09 -3.96347728e-09] [-5.65661004e-09 3.26584533e-09 3.96347728e-09] [ 5.65661004e-09 3.26584533e-09 3.96347728e-09] [ 1.73170733e-24 -6.53169066e-09 3.96347728e-09] [ 5.65661004e-09 -3.26584533e-09 -3.96347728e-09] [ 7.39499156e-25 6.53169066e-09 -3.96347728e-09] [-5.65661004e-09 -3.26584533e-09 -3.96347728e-09] [-5.65661004e-09 3.26584533e-09 3.96347728e-09] [ 5.65661004e-09 3.26584533e-09 3.96347728e-09] [-7.39499156e-25 -6.53169066e-09 3.96347728e-09] [-2.04073589e-09 1.17821942e-09 -5.55891588e-09] [ 5.64837203e-25 -2.35643883e-09 -5.55891588e-09] [ 2.04073589e-09 1.17821942e-09 -5.55891588e-09] [ 2.04073589e-09 -1.17821942e-09 5.55891588e-09] [-2.04073589e-09 -1.17821942e-09 5.55891588e-09] [-2.23623732e-25 2.35643883e-09 5.55891588e-09] [-2.04073589e-09 1.17821942e-09 -5.55891588e-09] [ 2.90832890e-25 -2.35643883e-09 -5.55891588e-09] [ 2.04073589e-09 1.17821942e-09 -5.55891588e-09] [ 2.04073589e-09 -1.17821942e-09 5.55891588e-09] [-2.04073589e-09 -1.17821942e-09 5.55891588e-09] [-2.90832890e-25 2.35643883e-09 5.55891588e-09] [-2.04073589e-09 1.17821942e-09 -5.55891588e-09] [-4.63970887e-25 -2.35643883e-09 -5.55891588e-09] [ 2.04073589e-09 1.17821942e-09 -5.55891588e-09] [ 2.04073589e-09 -1.17821942e-09 5.55891588e-09] [-2.04073589e-09 -1.17821942e-09 5.55891588e-09] [ 8.77561193e-25 2.35643883e-09 5.55891588e-09]] stress = [-3.30725483e-10 -3.30725483e-10 -3.96500958e-10 5.77589316e-41 3.15910269e-41 2.64312528e-25] energy per atom = -5.342720027291001 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0