element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_g3i6j_4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.8405', '0.72639261', '0.41057828', '78.437', '0.37265757', '0.5328172', '0.23191263', '0.34443548', '0.45729557', '0.7751963', '0.85427212', '0.43712543', '0.85701395', '0.33642078', '0.57549791', '0.81489625', '0.23453146', '0.32022452', '0.82043186', '0.5795566', '0.70982395', '0.86790756', '0.080947295', '0.30775191', '0.86123763', '0.25043833', '0.3202905', '0.31728785', '0.82179489', '0.51139157', '0.88646785', '0.2002996', '0.3520987', '0.88485661', '0.40507633', '0.7492024', '0.88674477', '0.87640084', '0.66119978', '0.79683108', '0.22773678'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.37265757 0. ] [0.4671828 0. 0.76808737] [0.65556452 0. 0.54270443] [0.2248037 0. 0.14572788] [0.56287457 0.85701395 0.66357922] [0.42450209 0.81489625 0.76546854] [0.67977548 0.82043186 0.4204434 ] [0.29017605 0.86790756 0.91905271] [0.69224809 0.86123763 0.74956167] [0.6797095 0.31728785 0.17820511] [0.48860843 0.88646785 0.7997004 ] [0.6479013 0.88485661 0.59492367] [0.2507976 0.88674477 0.12359916] [0.33880022 0.79683108 0.77226322]] spacegroup = 12 cell = [[18.8405, 0, 0], [0, 13.6856, 0], [1.550544596244, 0, 7.5785072214163]] ========================================= Step Time Energy fmax BFGS: 0 19:03:53 -630.041263 3.2362 BFGS: 1 19:03:53 -623.409327 21.1126 BFGS: 2 19:03:53 -625.954354 11.1258 BFGS: 3 19:03:53 -630.423080 1.7774 BFGS: 4 19:03:53 -630.689346 8.1993 BFGS: 5 19:03:53 -631.673571 1.3960 BFGS: 6 19:03:54 -632.017583 1.7985 BFGS: 7 19:03:54 -626.342374 18.2435 BFGS: 8 19:03:55 -632.321950 1.0571 BFGS: 9 19:03:55 -632.443074 1.7617 BFGS: 10 19:03:56 -632.489063 2.0935 BFGS: 11 19:03:57 -632.635228 0.5996 BFGS: 12 19:03:59 -632.680720 0.2999 BFGS: 13 19:03:59 -632.787911 0.2792 BFGS: 14 19:04:00 -632.865815 0.3596 BFGS: 15 19:04:01 -632.926828 0.2595 BFGS: 16 19:04:02 -633.011844 0.2628 BFGS: 17 19:04:02 -633.084980 0.3202 BFGS: 18 19:04:02 -633.163923 0.3172 BFGS: 19 19:04:03 -633.219811 0.2418 BFGS: 20 19:04:04 -633.248195 0.2831 BFGS: 21 19:04:05 -633.283177 0.4128 BFGS: 22 19:04:06 -633.310176 0.3334 BFGS: 23 19:04:07 -633.346726 0.1774 BFGS: 24 19:04:07 -633.377582 0.2399 BFGS: 25 19:04:08 -633.392908 0.3239 BFGS: 26 19:04:10 -633.415368 0.3631 BFGS: 27 19:04:11 -633.424520 0.2214 BFGS: 28 19:04:12 -633.431848 0.1841 BFGS: 29 19:04:13 -633.450779 0.3483 BFGS: 30 19:04:14 -633.471408 0.5365 BFGS: 31 19:04:16 -633.477492 1.4530 BFGS: 32 19:04:16 -633.520283 0.7836 BFGS: 33 19:04:17 -633.545750 0.2058 BFGS: 34 19:04:18 -633.565993 0.0871 BFGS: 35 19:04:18 -633.573115 0.1661 BFGS: 36 19:04:19 -633.583767 0.2783 BFGS: 37 19:04:20 -633.595624 0.2652 BFGS: 38 19:04:21 -633.599884 0.1568 BFGS: 39 19:04:21 -633.605300 0.2290 BFGS: 40 19:04:22 -633.611523 0.3237 BFGS: 41 19:04:23 -633.623373 0.3537 BFGS: 42 19:04:23 -633.634947 0.2801 BFGS: 43 19:04:24 -633.641680 0.2031 BFGS: 44 19:04:24 -633.649103 0.0976 BFGS: 45 19:04:25 -633.653643 0.1021 BFGS: 46 19:04:26 -633.659362 0.1279 BFGS: 47 19:04:26 -633.667713 0.2290 BFGS: 48 19:04:27 -633.668804 0.1375 BFGS: 49 19:04:28 -633.670106 0.1697 BFGS: 50 19:04:29 -633.673491 0.2615 BFGS: 51 19:04:29 -633.682405 0.2191 BFGS: 52 19:04:30 -633.691201 0.1860 BFGS: 53 19:04:31 -633.697586 0.0845 BFGS: 54 19:04:32 -633.701911 0.0711 BFGS: 55 19:04:33 -633.705246 0.1314 BFGS: 56 19:04:34 -633.707930 0.0909 BFGS: 57 19:04:35 -633.709225 0.1003 BFGS: 58 19:04:36 -633.710468 0.0513 BFGS: 59 19:04:37 -633.711567 0.0735 BFGS: 60 19:04:37 -633.713753 0.1057 BFGS: 61 19:04:38 -633.716431 0.0522 BFGS: 62 19:04:39 -633.719340 0.0473 BFGS: 63 19:04:39 -633.721463 0.0500 BFGS: 64 19:04:39 -633.723232 0.0566 BFGS: 65 19:04:40 -633.724555 0.0590 BFGS: 66 19:04:41 -633.725190 0.0439 BFGS: 67 19:04:41 -633.725153 0.0461 BFGS: 68 19:04:42 -633.725003 0.0472 BFGS: 69 19:04:43 -633.724957 0.0425 BFGS: 70 19:04:44 -633.725041 0.0370 BFGS: 71 19:04:46 -633.725146 0.0648 BFGS: 72 19:04:46 -633.725008 0.1079 BFGS: 73 19:04:47 -633.724406 0.1033 BFGS: 74 19:04:48 -633.723630 0.0560 BFGS: 75 19:04:49 -633.723087 0.0337 BFGS: 76 19:04:50 -633.722687 0.0383 BFGS: 77 19:04:51 -633.722375 0.0563 BFGS: 78 19:04:52 -633.722228 0.0554 BFGS: 79 19:04:53 -633.722376 0.0368 BFGS: 80 19:04:54 -633.722006 0.0819 BFGS: 81 19:04:55 -633.723411 0.0811 BFGS: 82 19:04:55 -633.725119 0.0763 BFGS: 83 19:04:56 -633.726555 0.0756 BFGS: 84 19:04:57 -633.726998 0.0414 BFGS: 85 19:04:57 -633.726178 0.0383 BFGS: 86 19:04:58 -633.725081 0.0594 BFGS: 87 19:04:59 -633.724318 0.0592 BFGS: 88 19:05:00 -633.721845 0.0618 BFGS: 89 19:05:01 -633.722581 0.0611 BFGS: 90 19:05:02 -633.723258 0.0567 BFGS: 91 19:05:03 -633.723273 0.0224 BFGS: 92 19:05:04 -633.723008 0.0227 BFGS: 93 19:05:04 -633.722986 0.0235 BFGS: 94 19:05:05 -633.723142 0.0237 BFGS: 95 19:05:06 -633.723554 0.0234 BFGS: 96 19:05:07 -633.724361 0.0244 BFGS: 97 19:05:08 -633.725433 0.0308 BFGS: 98 19:05:08 -633.726488 0.0376 BFGS: 99 19:05:10 -633.727297 0.0374 BFGS: 100 19:05:10 -633.728017 0.0283 BFGS: 101 19:05:11 -633.728807 0.0170 BFGS: 102 19:05:11 -633.729526 0.0147 BFGS: 103 19:05:12 -633.730033 0.0160 BFGS: 104 19:05:14 -633.730413 0.0195 BFGS: 105 19:05:15 -633.730748 0.0146 BFGS: 106 19:05:15 -633.731018 0.0117 BFGS: 107 19:05:16 -633.731163 0.0129 BFGS: 108 19:05:18 -633.731250 0.0135 BFGS: 109 19:05:18 -633.731362 0.0160 BFGS: 110 19:05:19 -633.731607 0.0188 BFGS: 111 19:05:20 -633.732082 0.0220 BFGS: 112 19:05:21 -633.732861 0.0381 BFGS: 113 19:05:21 -633.733803 0.0533 BFGS: 114 19:05:22 -633.734666 0.0601 BFGS: 115 19:05:23 -633.735236 0.0368 BFGS: 116 19:05:23 -633.735549 0.0134 BFGS: 117 19:05:24 -633.735664 0.0129 BFGS: 118 19:05:25 -633.735771 0.0152 BFGS: 119 19:05:25 -633.735909 0.0173 BFGS: 120 19:05:26 -633.736127 0.0088 BFGS: 121 19:05:26 -633.736311 0.0087 BFGS: 122 19:05:27 -633.736413 0.0204 BFGS: 123 19:05:27 -633.736389 0.0212 BFGS: 124 19:05:28 -633.736279 0.0219 BFGS: 125 19:05:29 -633.736097 0.0100 BFGS: 126 19:05:30 -633.736005 0.0077 BFGS: 127 19:05:30 -633.736006 0.0084 BFGS: 128 19:05:31 -633.736061 0.0086 BFGS: 129 19:05:32 -633.736162 0.0089 BFGS: 130 19:05:32 -633.736282 0.0088 BFGS: 131 19:05:33 -633.736341 0.0087 BFGS: 132 19:05:34 -633.736315 0.0083 BFGS: 133 19:05:35 -633.736195 0.0078 BFGS: 134 19:05:36 -633.735928 0.0082 BFGS: 135 19:05:36 -633.735482 0.0090 BFGS: 136 19:05:37 -633.734971 0.0092 BFGS: 137 19:05:38 -633.734583 0.0083 BFGS: 138 19:05:38 -633.734363 0.0064 BFGS: 139 19:05:39 -633.734267 0.0073 BFGS: 140 19:05:39 -633.734281 0.0071 BFGS: 141 19:05:40 -633.734388 0.0103 BFGS: 142 19:05:40 -633.734592 0.0127 BFGS: 143 19:05:41 -633.734937 0.0121 BFGS: 144 19:05:42 -633.735398 0.0093 BFGS: 145 19:05:42 -633.735741 0.0057 BFGS: 146 19:05:43 -633.735827 0.0018 BFGS: 147 19:05:43 -633.735815 0.0007 BFGS: 148 19:05:44 -633.735809 0.0007 BFGS: 149 19:05:45 -633.735806 0.0007 BFGS: 150 19:05:46 -633.735803 0.0007 BFGS: 151 19:05:46 -633.735802 0.0007 BFGS: 152 19:05:47 -633.735802 0.0007 BFGS: 153 19:05:47 -633.735803 0.0007 BFGS: 154 19:05:48 -633.735804 0.0008 BFGS: 155 19:05:49 -633.735808 0.0017 BFGS: 156 19:05:50 -633.735815 0.0031 BFGS: 157 19:05:51 -633.735832 0.0053 BFGS: 158 19:05:52 -633.735870 0.0082 BFGS: 159 19:05:53 -633.735939 0.0107 BFGS: 160 19:05:54 -633.736029 0.0098 BFGS: 161 19:05:54 -633.736096 0.0049 BFGS: 162 19:05:55 -633.736106 0.0010 BFGS: 163 19:05:55 -633.736095 0.0001 BFGS: 164 19:05:56 -633.736092 0.0001 BFGS: 165 19:05:57 -633.736091 0.0000 BFGS: 166 19:05:58 -633.736091 0.0000 BFGS: 167 19:05:59 -633.736091 0.0000 BFGS: 168 19:06:00 -633.736091 0.0000 BFGS: 169 19:06:00 -633.736091 0.0000 BFGS: 170 19:06:01 -633.736091 0.0000 BFGS: 171 19:06:02 -633.736091 0.0000 BFGS: 172 19:06:02 -633.736091 0.0000 BFGS: 173 19:06:03 -633.736091 0.0000 BFGS: 174 19:06:03 -633.736091 0.0000 BFGS: 175 19:06:04 -633.736091 0.0000 BFGS: 176 19:06:04 -633.736091 0.0000 BFGS: 177 19:06:05 -633.736091 0.0000 BFGS: 178 19:06:05 -633.736091 0.0000 BFGS: 179 19:06:06 -633.736091 0.0000 BFGS: 180 19:06:06 -633.736091 0.0000 BFGS: 181 19:06:07 -633.736091 0.0000 BFGS: 182 19:06:08 -633.736091 0.0000 BFGS: 183 19:06:08 -633.736091 0.0000 BFGS: 184 19:06:09 -633.736091 0.0000 BFGS: 185 19:06:09 -633.736091 0.0000 BFGS: 186 19:06:10 -633.736091 0.0000 BFGS: 187 19:06:10 -633.736091 0.0000 BFGS: 188 19:06:11 -633.736091 0.0000 BFGS: 189 19:06:12 -633.736091 0.0000 BFGS: 190 19:06:13 -633.736091 0.0000 BFGS: 191 19:06:13 -633.736091 0.0000 BFGS: 192 19:06:14 -633.736091 0.0000 BFGS: 193 19:06:14 -633.736091 0.0000 BFGS: 194 19:06:15 -633.736091 0.0000 BFGS: 195 19:06:17 -633.736091 0.0000 BFGS: 196 19:06:18 -633.736091 0.0000 BFGS: 197 19:06:19 -633.736091 0.0000 BFGS: 198 19:06:20 -633.736091 0.0000 BFGS: 199 19:06:20 -633.736091 0.0000 BFGS: 200 19:06:21 -633.736091 0.0000 BFGS: 201 19:06:22 -633.736091 0.0000 BFGS: 202 19:06:23 -633.736091 0.0000 BFGS: 203 19:06:24 -633.736091 0.0000 BFGS: 204 19:06:24 -633.736091 0.0000 BFGS: 205 19:06:25 -633.736091 0.0000 BFGS: 206 19:06:25 -633.736091 0.0000 BFGS: 207 19:06:26 -633.736091 0.0000 BFGS: 208 19:06:27 -633.736091 0.0000 BFGS: 209 19:06:28 -633.736091 0.0000 BFGS: 210 19:06:29 -633.736091 0.0000 BFGS: 211 19:06:30 -633.736091 0.0000 BFGS: 212 19:06:31 -633.736091 0.0000 BFGS: 213 19:06:32 -633.736091 0.0000 BFGS: 214 19:06:33 -633.736091 0.0000 BFGS: 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Maximum force component: 2.1327201912742506e-06 eV/Angstrom Maximum stress component: 8.613001497545702e-09 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', '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 = [[0.00000000e+00 3.86604717e-01 2.06845380e-33] [5.00000000e-01 8.86604717e-01 6.05506705e-18] [0.00000000e+00 6.13395283e-01 0.00000000e+00] [5.00000000e-01 1.13395283e-01 6.05506705e-18] [4.63206895e-01 8.18025856e-34 7.62493039e-01] [5.36793105e-01 0.00000000e+00 2.37506961e-01] [9.63206895e-01 5.00000000e-01 7.62493039e-01] [3.67931046e-02 5.00000000e-01 2.37506961e-01] [6.43870222e-01 1.85132167e-33 5.92587301e-01] [3.56129778e-01 4.73593916e-34 4.07412699e-01] [1.43870222e-01 5.00000000e-01 5.92587301e-01] [8.56129778e-01 5.00000000e-01 4.07412699e-01] [2.42719354e-01 3.58783270e-34 1.60193882e-01] [7.57280646e-01 6.02755894e-34 8.39806118e-01] [7.42719354e-01 5.00000000e-01 1.60193882e-01] [2.57280646e-01 5.00000000e-01 8.39806118e-01] [5.55451103e-01 8.55706440e-01 6.63007668e-01] [4.44548897e-01 8.55706440e-01 3.36992332e-01] [5.54511027e-02 3.55706440e-01 6.63007668e-01] [9.44548897e-01 3.55706440e-01 3.36992332e-01] [4.44548897e-01 1.44293560e-01 3.36992332e-01] [5.55451103e-01 1.44293560e-01 6.63007668e-01] [9.44548897e-01 6.44293560e-01 3.36992332e-01] [5.54511027e-02 6.44293560e-01 6.63007668e-01] [4.15980337e-01 8.18997667e-01 7.89094867e-01] [5.84019663e-01 8.18997667e-01 2.10905133e-01] [9.15980337e-01 3.18997667e-01 7.89094867e-01] [8.40196633e-02 3.18997667e-01 2.10905133e-01] [5.84019663e-01 1.81002333e-01 2.10905133e-01] [4.15980337e-01 1.81002333e-01 7.89094867e-01] [8.40196633e-02 6.81002333e-01 2.10905133e-01] [9.15980337e-01 6.81002333e-01 7.89094867e-01] [6.76636334e-01 8.32752539e-01 4.26125957e-01] [3.23363666e-01 8.32752539e-01 5.73874043e-01] [1.76636334e-01 3.32752539e-01 4.26125957e-01] [8.23363666e-01 3.32752539e-01 5.73874043e-01] [3.23363666e-01 1.67247461e-01 5.73874043e-01] [6.76636334e-01 1.67247461e-01 4.26125957e-01] [8.23363666e-01 6.67247461e-01 5.73874043e-01] [1.76636334e-01 6.67247461e-01 4.26125957e-01] [2.83077981e-01 8.61764144e-01 9.19131996e-01] [7.16922019e-01 8.61764144e-01 8.08680038e-02] [7.83077981e-01 3.61764144e-01 9.19131996e-01] [2.16922019e-01 3.61764144e-01 8.08680038e-02] [7.16922019e-01 1.38235856e-01 8.08680038e-02] [2.83077981e-01 1.38235856e-01 9.19131996e-01] [2.16922019e-01 6.38235856e-01 8.08680038e-02] [7.83077981e-01 6.38235856e-01 9.19131996e-01] [6.79147773e-01 8.52399898e-01 7.72456875e-01] [3.20852227e-01 8.52399898e-01 2.27543125e-01] [1.79147773e-01 3.52399898e-01 7.72456875e-01] [8.20852227e-01 3.52399898e-01 2.27543125e-01] [3.20852227e-01 1.47600102e-01 2.27543125e-01] [6.79147773e-01 1.47600102e-01 7.72456875e-01] [8.20852227e-01 6.47600102e-01 2.27543125e-01] [1.79147773e-01 6.47600102e-01 7.72456875e-01] [6.86550951e-01 3.17139237e-01 2.03186699e-01] [3.13449049e-01 3.17139237e-01 7.96813301e-01] [1.86550951e-01 8.17139237e-01 2.03186699e-01] [8.13449049e-01 8.17139237e-01 7.96813301e-01] [3.13449049e-01 6.82860763e-01 7.96813301e-01] [6.86550951e-01 6.82860763e-01 2.03186699e-01] [8.13449049e-01 1.82860763e-01 7.96813301e-01] [1.86550951e-01 1.82860763e-01 2.03186699e-01] [4.84059181e-01 8.88155299e-01 8.02055524e-01] [5.15940819e-01 8.88155299e-01 1.97944476e-01] [9.84059181e-01 3.88155299e-01 8.02055524e-01] [1.59408192e-02 3.88155299e-01 1.97944476e-01] [5.15940819e-01 1.11844701e-01 1.97944476e-01] [4.84059181e-01 1.11844701e-01 8.02055524e-01] [1.59408192e-02 6.11844701e-01 1.97944476e-01] [9.84059181e-01 6.11844701e-01 8.02055524e-01] [6.39534332e-01 8.82510522e-01 6.12647582e-01] [3.60465668e-01 8.82510522e-01 3.87352418e-01] [1.39534332e-01 3.82510522e-01 6.12647582e-01] [8.60465668e-01 3.82510522e-01 3.87352418e-01] [3.60465668e-01 1.17489478e-01 3.87352418e-01] [6.39534332e-01 1.17489478e-01 6.12647582e-01] [8.60465668e-01 6.17489478e-01 3.87352418e-01] [1.39534332e-01 6.17489478e-01 6.12647582e-01] [2.56567961e-01 8.83287304e-01 1.28731844e-01] [7.43432039e-01 8.83287304e-01 8.71268156e-01] [7.56567961e-01 3.83287304e-01 1.28731844e-01] [2.43432039e-01 3.83287304e-01 8.71268156e-01] [7.43432039e-01 1.16712696e-01 8.71268156e-01] [2.56567961e-01 1.16712696e-01 1.28731844e-01] [2.43432039e-01 6.16712696e-01 8.71268156e-01] [7.56567961e-01 6.16712696e-01 1.28731844e-01] [3.34502273e-01 7.97728751e-01 7.67953589e-01] [6.65497727e-01 7.97728751e-01 2.32046411e-01] [8.34502273e-01 2.97728751e-01 7.67953589e-01] [1.65497727e-01 2.97728751e-01 2.32046411e-01] [6.65497727e-01 2.02271249e-01 2.32046411e-01] [3.34502273e-01 2.02271249e-01 7.67953589e-01] [1.65497727e-01 7.02271249e-01 2.32046411e-01] [8.34502273e-01 7.02271249e-01 7.67953589e-01]] cellpar = Cell([[18.79463076745256, 2.1346797581382717e-19, -0.05589977548014238], [1.5579982019488635e-19, 13.419870055645726, 2.842616302306489e-18], [1.5236146201029293, 1.5879739986995215e-18, 7.444239821778209]]) forces = [[-1.39768702e-27 -1.20390243e-07 -2.55012355e-26] [-1.39768702e-27 -1.20390243e-07 -2.55012355e-26] [ 1.39768702e-27 1.20390243e-07 2.55012355e-26] [ 1.39768702e-27 1.20390243e-07 2.55012355e-26] [-2.13272019e-06 -2.73124904e-25 -1.17405282e-06] [ 2.13272019e-06 2.73124904e-25 1.17405282e-06] [-2.13272019e-06 -2.73124904e-25 -1.17405282e-06] [ 2.13272019e-06 2.73124904e-25 1.17405282e-06] [-2.42670967e-07 1.24185280e-25 6.02731742e-07] [ 2.42670967e-07 -1.24185280e-25 -6.02731742e-07] [-2.42670967e-07 1.24185280e-25 6.02731742e-07] [ 2.42670967e-07 -1.24185280e-25 -6.02731742e-07] [ 3.60558134e-07 -7.15482934e-26 -3.59805555e-07] [-3.60558134e-07 7.15482934e-26 3.59805555e-07] [ 3.60558134e-07 -7.15482934e-26 -3.59805555e-07] [-3.60558134e-07 7.15482934e-26 3.59805555e-07] [ 2.08102016e-06 -4.36242904e-07 -1.35097522e-06] [-2.08102016e-06 -4.36242904e-07 1.35097522e-06] [ 2.08102016e-06 -4.36242904e-07 -1.35097522e-06] [-2.08102016e-06 -4.36242904e-07 1.35097522e-06] [-2.08102016e-06 4.36242904e-07 1.35097522e-06] [ 2.08102016e-06 4.36242904e-07 -1.35097522e-06] [-2.08102016e-06 4.36242904e-07 1.35097522e-06] [ 2.08102016e-06 4.36242904e-07 -1.35097522e-06] [-1.37440339e-06 -1.22066574e-06 -5.05863971e-08] [ 1.37440339e-06 -1.22066574e-06 5.05863971e-08] [-1.37440339e-06 -1.22066574e-06 -5.05863971e-08] [ 1.37440339e-06 -1.22066574e-06 5.05863971e-08] [ 1.37440339e-06 1.22066574e-06 5.05863971e-08] [-1.37440339e-06 1.22066574e-06 -5.05863971e-08] [ 1.37440339e-06 1.22066574e-06 5.05863971e-08] [-1.37440339e-06 1.22066574e-06 -5.05863971e-08] [-9.73204405e-07 3.87619905e-07 6.09500058e-07] [ 9.73204405e-07 3.87619905e-07 -6.09500058e-07] [-9.73204405e-07 3.87619905e-07 6.09500058e-07] [ 9.73204405e-07 3.87619905e-07 -6.09500058e-07] [ 9.73204405e-07 -3.87619905e-07 -6.09500058e-07] [-9.73204405e-07 -3.87619905e-07 6.09500058e-07] [ 9.73204405e-07 -3.87619905e-07 -6.09500058e-07] [-9.73204405e-07 -3.87619905e-07 6.09500058e-07] [ 3.23852007e-07 -3.04757671e-07 4.23444846e-07] [-3.23852007e-07 -3.04757671e-07 -4.23444846e-07] [ 3.23852007e-07 -3.04757671e-07 4.23444846e-07] [-3.23852007e-07 -3.04757671e-07 -4.23444846e-07] [-3.23852007e-07 3.04757671e-07 -4.23444846e-07] [ 3.23852007e-07 3.04757671e-07 4.23444846e-07] [-3.23852007e-07 3.04757671e-07 -4.23444846e-07] [ 3.23852007e-07 3.04757671e-07 4.23444846e-07] [ 1.07422577e-08 8.69790332e-07 -8.07468190e-07] [-1.07422577e-08 8.69790332e-07 8.07468190e-07] [ 1.07422577e-08 8.69790332e-07 -8.07468190e-07] [-1.07422577e-08 8.69790332e-07 8.07468190e-07] [-1.07422577e-08 -8.69790332e-07 8.07468190e-07] [ 1.07422577e-08 -8.69790332e-07 -8.07468190e-07] [-1.07422577e-08 -8.69790332e-07 8.07468190e-07] [ 1.07422577e-08 -8.69790332e-07 -8.07468190e-07] [ 6.20229781e-07 -3.01144715e-07 -2.76407081e-07] [-6.20229781e-07 -3.01144715e-07 2.76407081e-07] [ 6.20229781e-07 -3.01144715e-07 -2.76407081e-07] [-6.20229781e-07 -3.01144715e-07 2.76407081e-07] [-6.20229781e-07 3.01144715e-07 2.76407081e-07] [ 6.20229781e-07 3.01144715e-07 -2.76407081e-07] [-6.20229781e-07 3.01144715e-07 2.76407081e-07] [ 6.20229781e-07 3.01144715e-07 -2.76407081e-07] [ 3.52438797e-07 -8.73115808e-07 -1.34879145e-06] [-3.52438797e-07 -8.73115808e-07 1.34879145e-06] [ 3.52438797e-07 -8.73115808e-07 -1.34879145e-06] [-3.52438797e-07 -8.73115808e-07 1.34879145e-06] [-3.52438797e-07 8.73115808e-07 1.34879145e-06] [ 3.52438797e-07 8.73115808e-07 -1.34879145e-06] [-3.52438797e-07 8.73115808e-07 1.34879145e-06] [ 3.52438797e-07 8.73115808e-07 -1.34879145e-06] [ 7.23315856e-07 1.00421607e-06 -1.12259306e-07] [-7.23315856e-07 1.00421607e-06 1.12259306e-07] [ 7.23315856e-07 1.00421607e-06 -1.12259306e-07] [-7.23315856e-07 1.00421607e-06 1.12259306e-07] [-7.23315856e-07 -1.00421607e-06 1.12259306e-07] [ 7.23315856e-07 -1.00421607e-06 -1.12259306e-07] [-7.23315856e-07 -1.00421607e-06 1.12259306e-07] [ 7.23315856e-07 -1.00421607e-06 -1.12259306e-07] [ 3.64753151e-07 2.27624988e-07 3.45513796e-08] [-3.64753151e-07 2.27624988e-07 -3.45513796e-08] [ 3.64753151e-07 2.27624988e-07 3.45513796e-08] [-3.64753151e-07 2.27624988e-07 -3.45513796e-08] [-3.64753151e-07 -2.27624988e-07 -3.45513796e-08] [ 3.64753151e-07 -2.27624988e-07 3.45513796e-08] [-3.64753151e-07 -2.27624988e-07 -3.45513796e-08] [ 3.64753151e-07 -2.27624988e-07 3.45513796e-08] [-1.03501377e-06 1.04375164e-07 -2.61937650e-07] [ 1.03501377e-06 1.04375164e-07 2.61937650e-07] [-1.03501377e-06 1.04375164e-07 -2.61937650e-07] [ 1.03501377e-06 1.04375164e-07 2.61937650e-07] [ 1.03501377e-06 -1.04375164e-07 2.61937650e-07] [-1.03501377e-06 -1.04375164e-07 -2.61937650e-07] [ 1.03501377e-06 -1.04375164e-07 2.61937650e-07] [-1.03501377e-06 -1.04375164e-07 -2.61937650e-07]] stress = [ 2.24915766e-09 8.61300150e-09 4.85216932e-09 5.96084294e-25 -2.58547646e-09 -3.17585368e-25] energy per atom = -6.505404514096031 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0