element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', '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', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] 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', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 02:42:33 -452.300175 158.9051 BFGS: 1 02:42:34 -466.083684 124.3917 BFGS: 2 02:42:34 -475.769936 46.6389 BFGS: 3 02:42:34 -527.559930 52.0866 BFGS: 4 02:42:34 -508.901056 130.5902 BFGS: 5 02:42:34 -506.310329 117.7708 BFGS: 6 02:42:34 -513.169004 15.1709 BFGS: 7 02:42:34 -526.702171 13.3398 BFGS: 8 02:42:34 -535.154926 18.2584 BFGS: 9 02:42:34 -541.574897 20.0752 BFGS: 10 02:42:34 -547.865064 60.1444 BFGS: 11 02:42:34 -552.410123 189.5048 BFGS: 12 02:42:34 -549.642846 180.8965 BFGS: 13 02:42:34 -561.348976 87.6386 BFGS: 14 02:42:34 -566.853469 46.6406 BFGS: 15 02:42:34 -572.259465 27.8772 BFGS: 16 02:42:34 -577.679676 20.3937 BFGS: 17 02:42:34 -582.039354 13.2452 BFGS: 18 02:42:34 -585.129394 9.2999 BFGS: 19 02:42:34 -588.252666 9.6305 BFGS: 20 02:42:34 -591.174907 10.5188 BFGS: 21 02:42:34 -594.013346 16.4783 BFGS: 22 02:42:34 -596.610984 22.3354 BFGS: 23 02:42:35 -599.139997 24.2886 BFGS: 24 02:42:35 -598.795423 38.1342 BFGS: 25 02:42:35 -601.094037 26.9233 BFGS: 26 02:42:35 -601.064352 90.8504 BFGS: 27 02:42:35 -605.174004 30.5113 BFGS: 28 02:42:35 -607.113298 15.0779 BFGS: 29 02:42:35 -606.266355 34.5123 BFGS: 30 02:42:35 -605.506382 40.0018 BFGS: 31 02:42:35 -605.973144 13.6732 BFGS: 32 02:42:35 -607.607909 13.0027 BFGS: 33 02:42:35 -608.524895 25.4114 BFGS: 34 02:42:35 -606.962880 23.0479 BFGS: 35 02:42:35 -609.089352 14.0297 BFGS: 36 02:42:35 -609.115496 9.5934 BFGS: 37 02:42:35 -609.579701 7.7077 BFGS: 38 02:42:35 -609.613385 16.6711 BFGS: 39 02:42:35 -609.943288 7.3543 BFGS: 40 02:42:35 -610.221105 12.8027 BFGS: 41 02:42:35 -610.447169 6.6608 BFGS: 42 02:42:35 -610.580343 9.3547 BFGS: 43 02:42:35 -610.745269 6.3332 BFGS: 44 02:42:36 -610.894918 6.3518 BFGS: 45 02:42:36 -611.022368 6.1444 BFGS: 46 02:42:36 -611.123109 6.4729 BFGS: 47 02:42:36 -611.231250 6.4301 BFGS: 48 02:42:36 -611.331854 6.6979 BFGS: 49 02:42:36 -611.435440 7.0085 BFGS: 50 02:42:36 -611.540634 7.4311 BFGS: 51 02:42:36 -611.644652 7.8956 BFGS: 52 02:42:36 -611.750222 8.3680 BFGS: 53 02:42:36 -611.854266 8.7639 BFGS: 54 02:42:36 -611.956004 9.0777 BFGS: 55 02:42:36 -612.055990 9.3099 BFGS: 56 02:42:36 -612.154699 9.3929 BFGS: 57 02:42:36 -612.251317 9.1631 BFGS: 58 02:42:36 -612.344064 9.1629 BFGS: 59 02:42:36 -612.432427 8.9731 BFGS: 60 02:42:36 -612.520406 8.5720 BFGS: 61 02:42:36 -612.610003 8.1624 BFGS: 62 02:42:36 -612.701405 7.7433 BFGS: 63 02:42:36 -612.793793 7.3700 BFGS: 64 02:42:36 -612.887025 6.9879 BFGS: 65 02:42:37 -612.980264 6.6472 BFGS: 66 02:42:37 -613.073918 6.3252 BFGS: 67 02:42:37 -613.166905 6.0868 BFGS: 68 02:42:37 -613.259786 5.7864 BFGS: 69 02:42:37 -613.351327 5.4542 BFGS: 70 02:42:37 -613.442369 5.1032 BFGS: 71 02:42:37 -613.531875 4.8586 BFGS: 72 02:42:37 -613.620954 4.6480 BFGS: 73 02:42:37 -613.708229 4.4563 BFGS: 74 02:42:37 -613.795201 4.2398 BFGS: 75 02:42:37 -613.880313 4.3130 BFGS: 76 02:42:37 -613.965763 4.2799 BFGS: 77 02:42:37 -614.047910 4.4010 BFGS: 78 02:42:37 -614.131769 4.3108 BFGS: 79 02:42:37 -614.211339 4.4479 BFGS: 80 02:42:37 -614.292661 4.3873 BFGS: 81 02:42:37 -614.371019 4.4751 BFGS: 82 02:42:37 -614.450100 4.4771 BFGS: 83 02:42:37 -614.527669 4.5457 BFGS: 84 02:42:37 -614.605649 4.5965 BFGS: 85 02:42:37 -614.683154 4.7205 BFGS: 86 02:42:37 -614.761444 5.0126 BFGS: 87 02:42:38 -614.840248 5.3563 BFGS: 88 02:42:38 -614.920216 5.7523 BFGS: 89 02:42:38 -614.999888 6.1779 BFGS: 90 02:42:38 -615.079101 6.5647 BFGS: 91 02:42:38 -615.155093 6.7725 BFGS: 92 02:42:38 -615.226135 6.6438 BFGS: 93 02:42:38 -615.293516 6.0671 BFGS: 94 02:42:38 -615.361992 5.1848 BFGS: 95 02:42:38 -615.433790 4.2604 BFGS: 96 02:42:38 -615.508363 3.4568 BFGS: 97 02:42:38 -615.583394 2.7907 BFGS: 98 02:42:38 -615.657709 2.2544 BFGS: 99 02:42:38 -615.729193 1.8144 BFGS: 100 02:42:38 -615.798452 1.8316 BFGS: 101 02:42:38 -615.864002 1.8012 BFGS: 102 02:42:38 -615.928804 1.7761 BFGS: 103 02:42:38 -615.987511 1.4745 BFGS: 104 02:42:38 -616.051880 1.9461 BFGS: 105 02:42:38 -616.108352 2.0189 BFGS: 106 02:42:38 -616.181464 2.4090 BFGS: 107 02:42:38 -616.246220 2.5603 BFGS: 108 02:42:39 -616.317116 2.7462 BFGS: 109 02:42:39 -616.349628 2.1111 BFGS: 110 02:42:39 -616.380994 1.6938 BFGS: 111 02:42:39 -616.414300 1.5915 BFGS: 112 02:42:39 -616.442551 1.9272 BFGS: 113 02:42:39 -616.468945 2.1088 BFGS: 114 02:42:39 -616.493611 2.3836 BFGS: 115 02:42:39 -616.516815 2.5770 BFGS: 116 02:42:39 -616.538860 2.7074 BFGS: 117 02:42:39 -616.560009 2.7617 BFGS: 118 02:42:39 -616.580497 2.7700 BFGS: 119 02:42:39 -616.600441 2.7244 BFGS: 120 02:42:39 -616.619904 2.6403 BFGS: 121 02:42:39 -616.638835 2.5162 BFGS: 122 02:42:39 -616.657138 2.3636 BFGS: 123 02:42:39 -616.674617 2.2357 BFGS: 124 02:42:39 -616.691000 2.1260 BFGS: 125 02:42:39 -616.705870 2.0072 BFGS: 126 02:42:39 -616.719114 1.8975 BFGS: 127 02:42:39 -616.730713 1.8257 BFGS: 128 02:42:39 -616.741090 1.7714 BFGS: 129 02:42:40 -616.750868 1.6903 BFGS: 130 02:42:40 -616.760582 1.6116 BFGS: 131 02:42:40 -616.771233 1.4895 BFGS: 132 02:42:40 -616.782611 1.3967 BFGS: 133 02:42:40 -616.795767 1.4487 BFGS: 134 02:42:40 -616.808287 1.3251 BFGS: 135 02:42:40 -616.822839 1.4064 BFGS: 136 02:42:40 -616.834768 1.3262 BFGS: 137 02:42:40 -616.848670 1.4770 BFGS: 138 02:42:40 -616.860437 1.3285 BFGS: 139 02:42:40 -616.874100 1.3737 BFGS: 140 02:42:40 -616.886522 1.1547 BFGS: 141 02:42:40 -616.900531 1.2509 BFGS: 142 02:42:40 -616.912835 0.9238 BFGS: 143 02:42:40 -616.926854 1.0347 BFGS: 144 02:42:40 -616.938263 0.7003 BFGS: 145 02:42:40 -616.951411 0.7397 BFGS: 146 02:42:40 -616.961065 0.5573 BFGS: 147 02:42:40 -616.971620 0.5064 BFGS: 148 02:42:40 -616.977818 0.6014 BFGS: 149 02:42:41 -616.983191 0.8900 BFGS: 150 02:42:41 -616.986042 1.0284 BFGS: 151 02:42:41 -616.992098 0.8410 BFGS: 152 02:42:41 -616.994031 0.8405 BFGS: 153 02:42:41 -616.998916 0.7801 BFGS: 154 02:42:41 -617.004600 1.0123 BFGS: 155 02:42:41 -617.011591 1.0639 BFGS: 156 02:42:41 -617.019104 0.9425 BFGS: 157 02:42:41 -617.026286 0.8644 BFGS: 158 02:42:41 -617.033326 0.9536 BFGS: 159 02:42:41 -617.037562 0.9049 BFGS: 160 02:42:41 -617.042276 0.9247 BFGS: 161 02:42:41 -617.046984 0.7410 BFGS: 162 02:42:41 -617.054902 0.7673 BFGS: 163 02:42:41 -617.062708 0.9154 BFGS: 164 02:42:41 -617.068918 1.0257 BFGS: 165 02:42:41 -617.073117 1.2407 BFGS: 166 02:42:41 -617.076777 1.1324 BFGS: 167 02:42:41 -617.079832 1.3231 BFGS: 168 02:42:41 -617.083841 1.0170 BFGS: 169 02:42:41 -617.088643 1.0700 BFGS: 170 02:42:42 -617.096257 0.9686 BFGS: 171 02:42:42 -617.103015 0.8494 BFGS: 172 02:42:42 -617.107937 0.7041 BFGS: 173 02:42:42 -617.110464 0.6421 BFGS: 174 02:42:42 -617.112404 0.5025 BFGS: 175 02:42:42 -617.114529 0.4934 BFGS: 176 02:42:42 -617.116952 0.6812 BFGS: 177 02:42:42 -617.119130 0.6385 BFGS: 178 02:42:42 -617.122170 0.7205 BFGS: 179 02:42:42 -617.126186 0.6460 BFGS: 180 02:42:42 -617.130636 0.7243 BFGS: 181 02:42:42 -617.135317 0.7883 BFGS: 182 02:42:42 -617.140385 0.8087 BFGS: 183 02:42:42 -617.145307 0.8607 BFGS: 184 02:42:42 -617.149230 1.1869 BFGS: 185 02:42:42 -617.153953 1.1155 BFGS: 186 02:42:42 -617.157360 1.4275 BFGS: 187 02:42:42 -617.161248 1.4819 BFGS: 188 02:42:42 -617.164762 1.6312 BFGS: 189 02:42:42 -617.168408 1.6965 BFGS: 190 02:42:42 -617.171910 1.8005 BFGS: 191 02:42:43 -617.175518 1.8505 BFGS: 192 02:42:43 -617.179022 1.9443 BFGS: 193 02:42:43 -617.182700 1.9713 BFGS: 194 02:42:43 -617.186213 2.0824 BFGS: 195 02:42:43 -617.190076 2.0617 BFGS: 196 02:42:43 -617.193558 2.2207 BFGS: 197 02:42:43 -617.197563 2.1793 BFGS: 198 02:42:43 -617.201209 2.3140 BFGS: 199 02:42:43 -617.205234 2.3217 BFGS: 200 02:42:43 -617.209142 2.4117 BFGS: 201 02:42:43 -617.213302 2.4359 BFGS: 202 02:42:43 -617.217434 2.5073 BFGS: 203 02:42:43 -617.221779 2.5294 BFGS: 204 02:42:43 -617.226103 2.5947 BFGS: 205 02:42:43 -617.230650 2.6051 BFGS: 206 02:42:43 -617.235127 2.6749 BFGS: 207 02:42:43 -617.239887 2.6626 BFGS: 208 02:42:43 -617.244458 2.7510 BFGS: 209 02:42:43 -617.249427 2.7080 BFGS: 210 02:42:43 -617.254076 2.8112 BFGS: 211 02:42:43 -617.259151 2.7679 BFGS: 212 02:42:44 -617.263959 2.8479 BFGS: 213 02:42:44 -617.269078 2.8239 BFGS: 214 02:42:44 -617.274041 2.8779 BFGS: 215 02:42:44 -617.279226 2.8604 BFGS: 216 02:42:44 -617.284301 2.9000 BFGS: 217 02:42:44 -617.289562 2.8776 BFGS: 218 02:42:44 -617.294709 2.9114 BFGS: 219 02:42:44 -617.300052 2.8752 BFGS: 220 02:42:44 -617.305229 2.9123 BFGS: 221 02:42:44 -617.310654 2.8546 BFGS: 222 02:42:44 -617.315840 2.8927 BFGS: 223 02:42:44 -617.321241 2.8468 BFGS: 224 02:42:44 -617.326565 2.8235 BFGS: 225 02:42:44 -617.331807 2.8437 BFGS: 226 02:42:44 -617.337339 2.7334 BFGS: 227 02:42:44 -617.342453 2.8095 BFGS: 228 02:42:44 -617.348087 2.6898 BFGS: 229 02:42:44 -617.353252 2.7164 BFGS: 230 02:42:44 -617.358835 2.6739 BFGS: 231 02:42:44 -617.364163 2.6698 BFGS: 232 02:42:44 -617.369758 2.6521 BFGS: 233 02:42:44 -617.375234 2.6421 BFGS: 234 02:42:45 -617.380913 2.6375 BFGS: 235 02:42:45 -617.386529 2.6556 BFGS: 236 02:42:45 -617.392334 2.6735 BFGS: 237 02:42:45 -617.398090 2.6800 BFGS: 238 02:42:45 -617.404050 2.6878 BFGS: 239 02:42:45 -617.409943 2.6808 BFGS: 240 02:42:45 -617.416076 2.6786 BFGS: 241 02:42:45 -617.422094 2.6563 BFGS: 242 02:42:45 -617.428405 2.6444 BFGS: 243 02:42:45 -617.434537 2.6059 BFGS: 244 02:42:45 -617.440991 2.5827 BFGS: 245 02:42:45 -617.447255 2.5294 BFGS: 246 02:42:45 -617.453791 2.4919 BFGS: 247 02:42:45 -617.460215 2.4242 BFGS: 248 02:42:45 -617.466774 2.3730 BFGS: 249 02:42:45 -617.473395 2.2862 BFGS: 250 02:42:45 -617.479815 2.2311 BFGS: 251 02:42:45 -617.486795 2.1080 BFGS: 252 02:42:45 -617.492802 2.0573 BFGS: 253 02:42:45 -617.499728 1.9327 BFGS: 254 02:42:45 -617.505884 1.8419 BFGS: 255 02:42:45 -617.512461 1.7295 BFGS: 256 02:42:46 -617.518687 1.6131 BFGS: 257 02:42:46 -617.525101 1.4962 BFGS: 258 02:42:46 -617.531242 1.3649 BFGS: 259 02:42:46 -617.537495 1.2422 BFGS: 260 02:42:46 -617.543467 1.1025 BFGS: 261 02:42:46 -617.549524 0.9775 BFGS: 262 02:42:46 -617.555275 0.8393 BFGS: 263 02:42:46 -617.561111 0.8294 BFGS: 264 02:42:46 -617.566623 0.8455 BFGS: 265 02:42:46 -617.572247 0.9278 BFGS: 266 02:42:46 -617.577538 0.9749 BFGS: 267 02:42:46 -617.583030 1.0696 BFGS: 268 02:42:46 -617.588145 1.1286 BFGS: 269 02:42:46 -617.593681 1.2050 BFGS: 270 02:42:46 -617.598627 1.2705 BFGS: 271 02:42:46 -617.604418 1.2951 BFGS: 272 02:42:46 -617.609283 1.3709 BFGS: 273 02:42:46 -617.615078 1.3519 BFGS: 274 02:42:46 -617.620364 1.4002 BFGS: 275 02:42:46 -617.626176 1.3649 BFGS: 276 02:42:46 -617.631905 1.3754 BFGS: 277 02:42:46 -617.637852 1.3215 BFGS: 278 02:42:47 -617.643813 1.3044 BFGS: 279 02:42:47 -617.649775 1.2360 BFGS: 280 02:42:47 -617.655755 1.2003 BFGS: 281 02:42:47 -617.661565 1.1250 BFGS: 282 02:42:47 -617.667398 1.0782 BFGS: 283 02:42:47 -617.672920 1.0563 BFGS: 284 02:42:47 -617.678517 1.0389 BFGS: 285 02:42:47 -617.683671 1.1423 BFGS: 286 02:42:47 -617.689009 1.0863 BFGS: 287 02:42:47 -617.693770 1.2029 BFGS: 288 02:42:47 -617.698836 1.1131 BFGS: 289 02:42:47 -617.703260 1.2273 BFGS: 290 02:42:47 -617.707991 1.1393 BFGS: 291 02:42:47 -617.712184 1.2205 BFGS: 292 02:42:47 -617.716570 1.1547 BFGS: 293 02:42:47 -617.720575 1.1999 BFGS: 294 02:42:47 -617.724675 1.1468 BFGS: 295 02:42:47 -617.728497 1.1682 BFGS: 296 02:42:47 -617.732366 1.1167 BFGS: 297 02:42:48 -617.736009 1.1248 BFGS: 298 02:42:48 -617.739685 1.0683 BFGS: 299 02:42:48 -617.743154 1.0710 BFGS: 300 02:42:48 -617.746665 1.0046 BFGS: 301 02:42:48 -617.749964 1.0097 BFGS: 302 02:42:48 -617.753336 0.9280 BFGS: 303 02:42:48 -617.756464 0.9439 BFGS: 304 02:42:48 -617.759716 0.8420 BFGS: 305 02:42:48 -617.762679 0.8731 BFGS: 306 02:42:48 -617.765809 0.7579 BFGS: 307 02:42:48 -617.768637 0.7918 BFGS: 308 02:42:48 -617.771620 0.6863 BFGS: 309 02:42:48 -617.774352 0.7052 BFGS: 310 02:42:48 -617.777188 0.6190 BFGS: 311 02:42:48 -617.779836 0.6224 BFGS: 312 02:42:48 -617.782547 0.6033 BFGS: 313 02:42:48 -617.785109 0.6002 BFGS: 314 02:42:48 -617.787716 0.5930 BFGS: 315 02:42:48 -617.790189 0.5874 BFGS: 316 02:42:48 -617.792706 0.5777 BFGS: 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0.0001 BFGS: 9978 02:49:52 -617.861175 0.0001 BFGS: 9979 02:49:52 -617.861175 0.0001 BFGS: 9980 02:49:52 -617.861175 0.0001 BFGS: 9981 02:49:52 -617.861175 0.0001 BFGS: 9982 02:49:52 -617.861175 0.0001 BFGS: 9983 02:49:52 -617.861175 0.0001 BFGS: 9984 02:49:52 -617.861175 0.0001 BFGS: 9985 02:49:52 -617.861175 0.0001 BFGS: 9986 02:49:52 -617.861175 0.0001 BFGS: 9987 02:49:52 -617.861175 0.0001 BFGS: 9988 02:49:52 -617.861175 0.0001 BFGS: 9989 02:49:52 -617.861175 0.0001 BFGS: 9990 02:49:52 -617.861175 0.0001 BFGS: 9991 02:49:52 -617.861175 0.0001 BFGS: 9992 02:49:52 -617.861175 0.0001 BFGS: 9993 02:49:52 -617.861175 0.0001 BFGS: 9994 02:49:52 -617.861175 0.0001 BFGS: 9995 02:49:52 -617.861175 0.0001 BFGS: 9996 02:49:53 -617.861175 0.0001 BFGS: 9997 02:49:53 -617.861175 0.0001 BFGS: 9998 02:49:53 -617.861175 0.0001 BFGS: 9999 02:49:53 -617.861175 0.0001 BFGS: 10000 02:49:53 -617.861175 0.0001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.565115342086229e-05 eV/Angstrom Maximum stress component: 3.863683385203658e-07 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 = [[4.85842456e-01 2.63968233e-32 6.69698368e-01] [5.14157544e-01 2.26203992e-32 3.30301632e-01] [9.85842456e-01 5.00000000e-01 6.69698368e-01] [1.41575436e-02 5.00000000e-01 3.30301632e-01] [1.76303692e-01 1.99502003e-32 1.16073133e-01] [8.23696308e-01 4.18076855e-32 8.83926867e-01] [6.76303692e-01 5.00000000e-01 1.16073133e-01] [3.23696308e-01 5.00000000e-01 8.83926867e-01] [1.41576478e-02 5.38617262e-32 6.69698260e-01] [9.85842352e-01 4.69192090e-33 3.30301740e-01] [5.14157648e-01 5.00000000e-01 6.69698260e-01] [4.85842352e-01 5.00000000e-01 3.30301740e-01] [3.23696378e-01 1.02039743e-32 1.16073565e-01] [6.76303622e-01 3.66198705e-32 8.83926435e-01] [8.23696378e-01 5.00000000e-01 1.16073565e-01] [1.76303622e-01 5.00000000e-01 8.83926435e-01] [1.16137207e-01 6.61448189e-02 4.26160722e-01] [8.83862793e-01 6.61448189e-02 5.73839278e-01] [6.16137207e-01 5.66144819e-01 4.26160722e-01] [3.83862793e-01 5.66144819e-01 5.73839278e-01] [8.83862793e-01 9.33855181e-01 5.73839278e-01] [1.16137207e-01 9.33855181e-01 4.26160722e-01] [3.83862793e-01 4.33855181e-01 5.73839278e-01] [6.16137207e-01 4.33855181e-01 4.26160722e-01] [1.83855283e-01 8.66137193e-01 7.38377192e-02] [8.16144717e-01 8.66137193e-01 9.26162281e-01] [6.83855283e-01 3.66137193e-01 7.38377192e-02] [3.16144717e-01 3.66137193e-01 9.26162281e-01] [8.16144717e-01 1.33862807e-01 9.26162281e-01] [1.83855283e-01 1.33862807e-01 7.38377192e-02] [3.16144717e-01 6.33862807e-01 9.26162281e-01] [6.83855283e-01 6.33862807e-01 7.38377192e-02] [2.50000045e-01 2.35842569e-01 8.30301536e-01] [7.49999955e-01 2.35842569e-01 1.69698464e-01] [7.50000045e-01 7.35842569e-01 8.30301536e-01] [2.49999955e-01 7.35842569e-01 1.69698464e-01] [7.49999955e-01 7.64157431e-01 1.69698464e-01] [2.50000045e-01 7.64157431e-01 8.30301536e-01] [2.49999955e-01 2.64157431e-01 1.69698464e-01] [7.50000045e-01 2.64157431e-01 8.30301536e-01] [3.83862765e-01 6.61447972e-02 4.26161332e-01] [6.16137235e-01 6.61447972e-02 5.73838668e-01] [8.83862765e-01 5.66144797e-01 4.26161332e-01] [1.16137235e-01 5.66144797e-01 5.73838668e-01] [6.16137235e-01 9.33855203e-01 5.73838668e-01] [3.83862765e-01 9.33855203e-01 4.26161332e-01] [1.16137235e-01 4.33855203e-01 5.73838668e-01] [8.83862765e-01 4.33855203e-01 4.26161332e-01] [3.16144815e-01 1.33862847e-01 7.38379224e-02] [6.83855185e-01 1.33862847e-01 9.26162078e-01] [8.16144815e-01 6.33862847e-01 7.38379224e-02] [1.83855185e-01 6.33862847e-01 9.26162078e-01] [6.83855185e-01 8.66137153e-01 9.26162078e-01] [3.16144815e-01 8.66137153e-01 7.38379224e-02] [1.83855185e-01 3.66137153e-01 9.26162078e-01] [8.16144815e-01 3.66137153e-01 7.38379224e-02] [2.49999988e-01 9.26303619e-01 3.83925259e-01] [7.50000012e-01 9.26303619e-01 6.16074741e-01] [7.49999988e-01 4.26303619e-01 3.83925259e-01] [2.50000012e-01 4.26303619e-01 6.16074741e-01] [7.50000012e-01 7.36963812e-02 6.16074741e-01] [2.49999988e-01 7.36963812e-02 3.83925259e-01] [2.50000012e-01 5.73696381e-01 6.16074741e-01] [7.49999988e-01 5.73696381e-01 3.83925259e-01] [4.27068324e-01 2.12090083e-32 4.68960635e-01] [5.72931676e-01 1.42664912e-32 5.31039365e-01] [9.27068324e-01 5.00000000e-01 4.68960635e-01] [7.29316761e-02 5.00000000e-01 5.31039365e-01] [7.29316558e-02 2.13615911e-33 4.68960088e-01] [9.27068344e-01 8.23947086e-33 5.31039912e-01] [5.72931656e-01 5.00000000e-01 4.68960088e-01] [4.27068344e-01 5.00000000e-01 5.31039912e-01] [1.78931501e-01 7.10684733e-02 2.49999166e-01] [8.21068499e-01 7.10684733e-02 7.50000834e-01] [6.78931501e-01 5.71068473e-01 2.49999166e-01] [3.21068499e-01 5.71068473e-01 7.50000834e-01] [8.21068499e-01 9.28931527e-01 7.50000834e-01] [1.78931501e-01 9.28931527e-01 2.49999166e-01] [3.21068499e-01 4.28931527e-01 7.50000834e-01] [6.78931501e-01 4.28931527e-01 2.49999166e-01] [2.50000035e-01 1.77068348e-01 3.10388115e-02] [7.49999965e-01 1.77068348e-01 9.68961188e-01] [7.50000035e-01 6.77068348e-01 3.10388115e-02] [2.49999965e-01 6.77068348e-01 9.68961188e-01] [7.49999965e-01 8.22931652e-01 9.68961188e-01] [2.50000035e-01 8.22931652e-01 3.10388115e-02] [2.49999965e-01 3.22931652e-01 9.68961188e-01] [7.50000035e-01 3.22931652e-01 3.10388115e-02] [3.21068519e-01 9.28931524e-01 2.49999426e-01] [6.78931481e-01 9.28931524e-01 7.50000574e-01] [8.21068519e-01 4.28931524e-01 2.49999426e-01] [1.78931481e-01 4.28931524e-01 7.50000574e-01] [6.78931481e-01 7.10684761e-02 7.50000574e-01] [3.21068519e-01 7.10684761e-02 2.49999426e-01] [1.78931481e-01 5.71068476e-01 7.50000574e-01] [8.21068519e-01 5.71068476e-01 2.49999426e-01]] cellpar = Cell([[20.143206966596413, -1.3110648396864515e-17, -1.4524469173019168], [-1.0104743090199899e-17, 20.19551377412851, -4.74822205514512e-17], [0.4164954335685703, -1.3363422228072384e-17, 5.776154874033561]]) forces = [[-2.33677052e-06 1.15157392e-23 -4.26399677e-06] [ 2.33677052e-06 -1.15157392e-23 4.26399677e-06] [-2.33677052e-06 1.15157392e-23 -4.26399677e-06] [ 2.33677052e-06 -1.15157392e-23 4.26399677e-06] [-9.35944453e-06 -2.89386281e-23 1.62101589e-05] [ 9.35944453e-06 2.89386281e-23 -1.62101589e-05] [-9.35944453e-06 -2.89386281e-23 1.62101589e-05] [ 9.35944453e-06 2.89386281e-23 -1.62101589e-05] [ 1.66358535e-06 3.21831153e-24 -2.02740213e-06] [-1.66358535e-06 -3.21831153e-24 2.02740213e-06] [ 1.66358535e-06 3.21831153e-24 -2.02740213e-06] [-1.66358535e-06 -3.21831153e-24 2.02740213e-06] [ 9.13027447e-06 1.95231870e-24 -4.15960228e-06] [-9.13027447e-06 -1.95231870e-24 4.15960228e-06] [ 9.13027447e-06 1.95231870e-24 -4.15960228e-06] [-9.13027447e-06 -1.95231870e-24 4.15960228e-06] [-2.95071740e-05 -3.56511534e-05 8.34791067e-06] [ 2.95071740e-05 -3.56511534e-05 -8.34791067e-06] [-2.95071740e-05 -3.56511534e-05 8.34791067e-06] [ 2.95071740e-05 -3.56511534e-05 -8.34791067e-06] [ 2.95071740e-05 3.56511534e-05 -8.34791067e-06] [-2.95071740e-05 3.56511534e-05 8.34791067e-06] [ 2.95071740e-05 3.56511534e-05 -8.34791067e-06] [-2.95071740e-05 3.56511534e-05 8.34791067e-06] [-2.62356663e-05 2.14438105e-05 1.00700239e-05] [ 2.62356663e-05 2.14438105e-05 -1.00700239e-05] [-2.62356663e-05 2.14438105e-05 1.00700239e-05] [ 2.62356663e-05 2.14438105e-05 -1.00700239e-05] [ 2.62356663e-05 -2.14438105e-05 -1.00700239e-05] [-2.62356663e-05 -2.14438105e-05 1.00700239e-05] [ 2.62356663e-05 -2.14438105e-05 -1.00700239e-05] [-2.62356663e-05 -2.14438105e-05 1.00700239e-05] [-1.10004490e-06 -3.19268311e-07 3.53029922e-06] [ 1.10004490e-06 -3.19268311e-07 -3.53029922e-06] [-1.10004490e-06 -3.19268311e-07 3.53029922e-06] [ 1.10004490e-06 -3.19268311e-07 -3.53029922e-06] [ 1.10004490e-06 3.19268311e-07 -3.53029922e-06] [-1.10004490e-06 3.19268311e-07 3.53029922e-06] [ 1.10004490e-06 3.19268311e-07 -3.53029922e-06] [-1.10004490e-06 3.19268311e-07 3.53029922e-06] [ 1.52778054e-05 -2.09993584e-05 -3.77849378e-06] [-1.52778054e-05 -2.09993584e-05 3.77849378e-06] [ 1.52778054e-05 -2.09993584e-05 -3.77849378e-06] [-1.52778054e-05 -2.09993584e-05 3.77849378e-06] [-1.52778054e-05 2.09993584e-05 3.77849378e-06] [ 1.52778054e-05 2.09993584e-05 -3.77849378e-06] [-1.52778054e-05 2.09993584e-05 3.77849378e-06] [ 1.52778054e-05 2.09993584e-05 -3.77849378e-06] [ 2.30402480e-05 -3.44667967e-05 1.91374329e-05] [-2.30402480e-05 -3.44667967e-05 -1.91374329e-05] [ 2.30402480e-05 -3.44667967e-05 1.91374329e-05] [-2.30402480e-05 -3.44667967e-05 -1.91374329e-05] [-2.30402480e-05 3.44667967e-05 -1.91374329e-05] [ 2.30402480e-05 3.44667967e-05 1.91374329e-05] [-2.30402480e-05 3.44667967e-05 -1.91374329e-05] [ 2.30402480e-05 3.44667967e-05 1.91374329e-05] [ 2.31500202e-06 4.60979981e-06 -4.89586175e-06] [-2.31500202e-06 4.60979981e-06 4.89586175e-06] [ 2.31500202e-06 4.60979981e-06 -4.89586175e-06] [-2.31500202e-06 4.60979981e-06 4.89586175e-06] [-2.31500202e-06 -4.60979981e-06 4.89586175e-06] [ 2.31500202e-06 -4.60979981e-06 -4.89586175e-06] [-2.31500202e-06 -4.60979981e-06 4.89586175e-06] [ 2.31500202e-06 -4.60979981e-06 -4.89586175e-06] [ 2.77557831e-05 -4.69952685e-24 -7.92888101e-06] [-2.77557831e-05 4.69952685e-24 7.92888101e-06] [ 2.77557831e-05 -4.69952685e-24 -7.92888101e-06] [-2.77557831e-05 4.69952685e-24 7.92888101e-06] [-2.42328510e-05 2.42694194e-23 -2.02088450e-06] [ 2.42328510e-05 -2.42694194e-23 2.02088450e-06] [-2.42328510e-05 2.42694194e-23 -2.02088450e-06] [ 2.42328510e-05 -2.42694194e-23 2.02088450e-06] [ 2.61726730e-05 3.31165124e-05 -4.77009176e-06] [-2.61726730e-05 3.31165124e-05 4.77009176e-06] [ 2.61726730e-05 3.31165124e-05 -4.77009176e-06] [-2.61726730e-05 3.31165124e-05 4.77009176e-06] [-2.61726730e-05 -3.31165124e-05 4.77009176e-06] [ 2.61726730e-05 -3.31165124e-05 -4.77009176e-06] [-2.61726730e-05 -3.31165124e-05 4.77009176e-06] [ 2.61726730e-05 -3.31165124e-05 -4.77009176e-06] [-7.88697995e-06 2.25526353e-05 -2.31706549e-05] [ 7.88697995e-06 2.25526353e-05 2.31706549e-05] [-7.88697995e-06 2.25526353e-05 -2.31706549e-05] [ 7.88697995e-06 2.25526353e-05 2.31706549e-05] [ 7.88697995e-06 -2.25526353e-05 2.31706549e-05] [-7.88697995e-06 -2.25526353e-05 -2.31706549e-05] [ 7.88697995e-06 -2.25526353e-05 2.31706549e-05] [-7.88697995e-06 -2.25526353e-05 -2.31706549e-05] [-4.49052552e-06 1.87947635e-05 1.62493064e-05] [ 4.49052552e-06 1.87947635e-05 -1.62493064e-05] [-4.49052552e-06 1.87947635e-05 1.62493064e-05] [ 4.49052552e-06 1.87947635e-05 -1.62493064e-05] [ 4.49052552e-06 -1.87947635e-05 -1.62493064e-05] [-4.49052552e-06 -1.87947635e-05 1.62493064e-05] [ 4.49052552e-06 -1.87947635e-05 -1.62493064e-05] [-4.49052552e-06 -1.87947635e-05 1.62493064e-05]] stress = [ 3.86368339e-07 -2.56758057e-07 4.71233873e-08 5.69843778e-23 -4.21756308e-08 3.23550952e-25] energy per atom = -6.340040798870311 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC96_12_4i6j_2i3j, while relaxed is A2B_tP48_134_2mn_im. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.