element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 15:54:55 -224.928211 1.390593 BFGS: 1 15:54:56 -225.003902 0.939577 BFGS: 2 15:54:56 -225.100085 0.480376 BFGS: 3 15:54:56 -225.118534 0.411520 BFGS: 4 15:54:56 -225.142327 0.326662 BFGS: 5 15:54:56 -225.152208 0.318358 BFGS: 6 15:54:56 -225.169281 0.328565 BFGS: 7 15:54:56 -225.189751 0.451827 BFGS: 8 15:54:56 -225.209732 0.455511 BFGS: 9 15:54:56 -225.230508 0.383213 BFGS: 10 15:54:56 -225.245965 0.330489 BFGS: 11 15:54:56 -225.260968 0.400863 BFGS: 12 15:54:56 -225.273947 0.461801 BFGS: 13 15:54:56 -225.286897 0.510523 BFGS: 14 15:54:57 -225.300477 0.548629 BFGS: 15 15:54:57 -225.314756 0.579316 BFGS: 16 15:54:57 -225.331733 0.604305 BFGS: 17 15:54:57 -225.348607 0.626053 BFGS: 18 15:54:57 -225.365910 0.645099 BFGS: 19 15:54:57 -225.383646 0.662689 BFGS: 20 15:54:57 -225.400988 0.679211 BFGS: 21 15:54:58 -225.417300 0.695126 BFGS: 22 15:54:58 -225.434467 0.710640 BFGS: 23 15:54:58 -225.451845 0.725261 BFGS: 24 15:54:58 -225.469058 0.739079 BFGS: 25 15:54:58 -225.486754 0.751919 BFGS: 26 15:54:58 -225.506408 0.763691 BFGS: 27 15:54:58 -225.525806 0.774610 BFGS: 28 15:54:58 -225.547347 0.784505 BFGS: 29 15:54:58 -225.569459 0.793314 BFGS: 30 15:54:58 -225.591419 0.801448 BFGS: 31 15:54:58 -225.613684 0.808675 BFGS: 32 15:54:59 -225.638492 0.815340 BFGS: 33 15:54:59 -225.663072 0.821170 BFGS: 34 15:54:59 -225.687913 0.826365 BFGS: 35 15:54:59 -225.713623 0.831218 BFGS: 36 15:54:59 -225.739749 0.835169 BFGS: 37 15:54:59 -225.766055 0.838671 BFGS: 38 15:54:59 -225.794786 0.841893 BFGS: 39 15:54:59 -225.821766 0.844306 BFGS: 40 15:54:59 -225.850209 0.846426 BFGS: 41 15:54:59 -225.880237 0.848241 BFGS: 42 15:54:59 -225.910642 0.851650 BFGS: 43 15:54:59 -225.944023 0.854279 BFGS: 44 15:54:59 -225.975382 0.856268 BFGS: 45 15:54:59 -226.006897 0.857704 BFGS: 46 15:54:59 -226.037895 0.858679 BFGS: 47 15:55:00 -226.070309 0.859118 BFGS: 48 15:55:00 -226.101836 0.859248 BFGS: 49 15:55:00 -226.134313 0.858971 BFGS: 50 15:55:00 -226.168231 0.858511 BFGS: 51 15:55:00 -226.202374 0.857932 BFGS: 52 15:55:00 -226.235434 0.856942 BFGS: 53 15:55:00 -226.268382 0.856020 BFGS: 54 15:55:00 -226.301732 0.855017 BFGS: 55 15:55:00 -226.336507 0.853986 BFGS: 56 15:55:00 -226.368824 0.853113 BFGS: 57 15:55:00 -226.399910 0.852255 BFGS: 58 15:55:00 -226.434352 0.851420 BFGS: 59 15:55:01 -226.467616 0.850253 BFGS: 60 15:55:01 -226.499709 0.848973 BFGS: 61 15:55:01 -226.529938 0.847473 BFGS: 62 15:55:01 -226.559756 0.845615 BFGS: 63 15:55:01 -226.588893 0.843168 BFGS: 64 15:55:01 -226.617258 0.840084 BFGS: 65 15:55:01 -226.644563 0.836075 BFGS: 66 15:55:01 -226.673576 0.831148 BFGS: 67 15:55:01 -226.705135 0.824754 BFGS: 68 15:55:01 -226.730392 0.816748 BFGS: 69 15:55:01 -226.753074 0.807641 BFGS: 70 15:55:01 -226.778100 0.796295 BFGS: 71 15:55:02 -226.800650 0.782096 BFGS: 72 15:55:02 -226.819203 0.764475 BFGS: 73 15:55:02 -226.837735 0.742793 BFGS: 74 15:55:02 -226.853113 0.714349 BFGS: 75 15:55:02 -226.867638 0.676359 BFGS: 76 15:55:02 -226.881508 0.620369 BFGS: 77 15:55:02 -226.901523 0.527794 BFGS: 78 15:55:02 -226.928745 0.411327 BFGS: 79 15:55:02 -226.968312 0.264064 BFGS: 80 15:55:02 -226.986583 0.204420 BFGS: 81 15:55:02 -227.000444 0.135336 BFGS: 82 15:55:02 -227.005670 0.058322 BFGS: 83 15:55:03 -227.006788 0.034252 BFGS: 84 15:55:03 -227.007028 0.026002 BFGS: 85 15:55:03 -227.007073 0.022747 BFGS: 86 15:55:03 -227.007131 0.020394 BFGS: 87 15:55:03 -227.007166 0.019097 BFGS: 88 15:55:03 -227.007221 0.016135 BFGS: 89 15:55:03 -227.007334 0.014197 BFGS: 90 15:55:03 -227.007403 0.009031 BFGS: 91 15:55:03 -227.007422 0.002639 BFGS: 92 15:55:03 -227.007427 0.000881 BFGS: 93 15:55:03 -227.007429 0.000721 BFGS: 94 15:55:03 -227.007427 0.000740 BFGS: 95 15:55:03 -227.007425 0.000654 BFGS: 96 15:55:03 -227.007428 0.000399 BFGS: 97 15:55:03 -227.007428 0.000282 BFGS: 98 15:55:03 -227.007426 0.000078 BFGS: 99 15:55:03 -227.007425 0.000006 BFGS: 100 15:55:04 -227.007428 0.000001 BFGS: 101 15:55:04 -227.007426 0.000001 BFGS: 102 15:55:04 -227.007427 0.000000 BFGS: 103 15:55:04 -227.007426 0.000001 BFGS: 104 15:55:04 -227.007429 0.000000 BFGS: 105 15:55:04 -227.007427 0.000000 BFGS: 106 15:55:04 -227.007426 0.000001 BFGS: 107 15:55:04 -227.007427 0.000001 BFGS: 108 15:55:04 -227.007424 0.000001 BFGS: 109 15:55:04 -227.007428 0.000001 BFGS: 110 15:55:04 -227.007427 0.000001 BFGS: 111 15:55:04 -227.007428 0.000000 BFGS: 112 15:55:04 -227.007428 0.000000 BFGS: 113 15:55:04 -227.007428 0.000001 BFGS: 114 15:55:04 -227.007426 0.000001 BFGS: 115 15:55:04 -227.007426 0.000001 BFGS: 116 15:55:04 -227.007427 0.000000 BFGS: 117 15:55:04 -227.007425 0.000000 BFGS: 118 15:55:04 -227.007429 0.000001 BFGS: 119 15:55:04 -227.007426 0.000000 BFGS: 120 15:55:04 -227.007426 0.000000 BFGS: 121 15:55:04 -227.007427 0.000000 BFGS: 122 15:55:04 -227.007425 0.000000 BFGS: 123 15:55:04 -227.007427 0.000000 BFGS: 124 15:55:04 -227.007425 0.000000 BFGS: 125 15:55:04 -227.007427 0.000000 BFGS: 126 15:55:04 -227.007425 0.000000 BFGS: 127 15:55:04 -227.007427 0.000000 BFGS: 128 15:55:04 -227.007425 0.000000 BFGS: 129 15:55:04 -227.007427 0.000000 BFGS: 130 15:55:04 -227.007425 0.000000 BFGS: 131 15:55:04 -227.007427 0.000000 BFGS: 132 15:55:04 -227.007425 0.000000 BFGS: 133 15:55:04 -227.007427 0.000000 BFGS: 134 15:55:04 -227.007425 0.000000 BFGS: 135 15:55:04 -227.007427 0.000000 BFGS: 136 15:55:04 -227.007425 0.000000 BFGS: 137 15:55:05 -227.007427 0.000000 BFGS: 138 15:55:05 -227.007425 0.000000 BFGS: 139 15:55:05 -227.007427 0.000000 BFGS: 140 15:55:05 -227.007425 0.000000 BFGS: 141 15:55:05 -227.007427 0.000000 BFGS: 142 15:55:05 -227.007425 0.000000 BFGS: 143 15:55:05 -227.007427 0.000000 BFGS: 144 15:55:05 -227.007425 0.000000 BFGS: 145 15:55:05 -227.007427 0.000000 BFGS: 146 15:55:05 -227.007425 0.000000 BFGS: 147 15:55:05 -227.007427 0.000000 BFGS: 148 15:55:05 -227.007425 0.000000 BFGS: 149 15:55:05 -227.007427 0.000000 BFGS: 150 15:55:05 -227.007425 0.000000 BFGS: 151 15:55:05 -227.007427 0.000000 BFGS: 152 15:55:05 -227.007425 0.000000 BFGS: 153 15:55:05 -227.007427 0.000000 BFGS: 154 15:55:05 -227.007425 0.000000 BFGS: 155 15:55:05 -227.007427 0.000000 BFGS: 156 15:55:05 -227.007425 0.000000 BFGS: 157 15:55:05 -227.007427 0.000000 BFGS: 158 15:55:05 -227.007425 0.000000 BFGS: 159 15:55:05 -227.007427 0.000000 BFGS: 160 15:55:05 -227.007425 0.000000 BFGS: 161 15:55:05 -227.007427 0.000000 BFGS: 162 15:55:05 -227.007425 0.000000 BFGS: 163 15:55:05 -227.007427 0.000000 BFGS: 164 15:55:05 -227.007425 0.000000 BFGS: 165 15:55:06 -227.007427 0.000000 BFGS: 166 15:55:06 -227.007425 0.000000 BFGS: 167 15:55:06 -227.007427 0.000000 BFGS: 168 15:55:06 -227.007425 0.000000 BFGS: 169 15:55:06 -227.007427 0.000000 BFGS: 170 15:55:06 -227.007425 0.000000 BFGS: 171 15:55:06 -227.007427 0.000000 BFGS: 172 15:55:06 -227.007425 0.000000 BFGS: 173 15:55:06 -227.007427 0.000000 BFGS: 174 15:55:06 -227.007425 0.000000 BFGS: 175 15:55:06 -227.007427 0.000000 BFGS: 176 15:55:06 -227.007425 0.000000 BFGS: 177 15:55:06 -227.007427 0.000000 BFGS: 178 15:55:06 -227.007425 0.000000 BFGS: 179 15:55:06 -227.007427 0.000000 BFGS: 180 15:55:06 -227.007425 0.000000 BFGS: 181 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15:55:11 -227.007425 0.000000 BFGS: 257 15:55:11 -227.007427 0.000000 BFGS: 258 15:55:11 -227.007425 0.000000 BFGS: 259 15:55:11 -227.007427 0.000000 BFGS: 260 15:55:11 -227.007425 0.000000 BFGS: 261 15:55:11 -227.007427 0.000000 BFGS: 262 15:55:11 -227.007425 0.000000 BFGS: 263 15:55:11 -227.007427 0.000000 BFGS: 264 15:55:11 -227.007425 0.000000 BFGS: 265 15:55:11 -227.007427 0.000000 BFGS: 266 15:55:11 -227.007425 0.000000 BFGS: 267 15:55:11 -227.007427 0.000000 BFGS: 268 15:55:11 -227.007425 0.000000 BFGS: 269 15:55:11 -227.007427 0.000000 BFGS: 270 15:55:11 -227.007425 0.000000 BFGS: 271 15:55:11 -227.007427 0.000000 BFGS: 272 15:55:11 -227.007425 0.000000 BFGS: 273 15:55:11 -227.007427 0.000000 BFGS: 274 15:55:11 -227.007425 0.000000 BFGS: 275 15:55:11 -227.007427 0.000000 BFGS: 276 15:55:11 -227.007425 0.000000 BFGS: 277 15:55:11 -227.007427 0.000000 BFGS: 278 15:55:11 -227.007425 0.000000 BFGS: 279 15:55:11 -227.007427 0.000000 BFGS: 280 15:55:11 -227.007425 0.000000 BFGS: 281 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0.000000 BFGS: 9912 15:57:12 -227.007425 0.000000 BFGS: 9913 15:57:12 -227.007427 0.000000 BFGS: 9914 15:57:12 -227.007425 0.000000 BFGS: 9915 15:57:12 -227.007427 0.000000 BFGS: 9916 15:57:12 -227.007425 0.000000 BFGS: 9917 15:57:12 -227.007427 0.000000 BFGS: 9918 15:57:12 -227.007425 0.000000 BFGS: 9919 15:57:12 -227.007427 0.000000 BFGS: 9920 15:57:12 -227.007425 0.000000 BFGS: 9921 15:57:12 -227.007427 0.000000 BFGS: 9922 15:57:12 -227.007425 0.000000 BFGS: 9923 15:57:12 -227.007427 0.000000 BFGS: 9924 15:57:12 -227.007425 0.000000 BFGS: 9925 15:57:12 -227.007427 0.000000 BFGS: 9926 15:57:12 -227.007425 0.000000 BFGS: 9927 15:57:12 -227.007427 0.000000 BFGS: 9928 15:57:12 -227.007425 0.000000 BFGS: 9929 15:57:12 -227.007427 0.000000 BFGS: 9930 15:57:12 -227.007425 0.000000 BFGS: 9931 15:57:12 -227.007427 0.000000 BFGS: 9932 15:57:12 -227.007425 0.000000 BFGS: 9933 15:57:12 -227.007427 0.000000 BFGS: 9934 15:57:12 -227.007425 0.000000 BFGS: 9935 15:57:12 -227.007427 0.000000 BFGS: 9936 15:57:12 -227.007425 0.000000 BFGS: 9937 15:57:12 -227.007427 0.000000 BFGS: 9938 15:57:12 -227.007425 0.000000 BFGS: 9939 15:57:12 -227.007427 0.000000 BFGS: 9940 15:57:12 -227.007425 0.000000 BFGS: 9941 15:57:12 -227.007427 0.000000 BFGS: 9942 15:57:12 -227.007425 0.000000 BFGS: 9943 15:57:12 -227.007427 0.000000 BFGS: 9944 15:57:12 -227.007425 0.000000 BFGS: 9945 15:57:12 -227.007427 0.000000 BFGS: 9946 15:57:12 -227.007425 0.000000 BFGS: 9947 15:57:12 -227.007427 0.000000 BFGS: 9948 15:57:12 -227.007425 0.000000 BFGS: 9949 15:57:12 -227.007427 0.000000 BFGS: 9950 15:57:12 -227.007425 0.000000 BFGS: 9951 15:57:12 -227.007427 0.000000 BFGS: 9952 15:57:12 -227.007425 0.000000 BFGS: 9953 15:57:12 -227.007427 0.000000 BFGS: 9954 15:57:12 -227.007425 0.000000 BFGS: 9955 15:57:12 -227.007427 0.000000 BFGS: 9956 15:57:12 -227.007425 0.000000 BFGS: 9957 15:57:12 -227.007427 0.000000 BFGS: 9958 15:57:12 -227.007425 0.000000 BFGS: 9959 15:57:12 -227.007427 0.000000 BFGS: 9960 15:57:12 -227.007425 0.000000 BFGS: 9961 15:57:12 -227.007427 0.000000 BFGS: 9962 15:57:12 -227.007425 0.000000 BFGS: 9963 15:57:12 -227.007427 0.000000 BFGS: 9964 15:57:12 -227.007425 0.000000 BFGS: 9965 15:57:12 -227.007427 0.000000 BFGS: 9966 15:57:12 -227.007425 0.000000 BFGS: 9967 15:57:12 -227.007427 0.000000 BFGS: 9968 15:57:12 -227.007425 0.000000 BFGS: 9969 15:57:12 -227.007427 0.000000 BFGS: 9970 15:57:12 -227.007425 0.000000 BFGS: 9971 15:57:12 -227.007427 0.000000 BFGS: 9972 15:57:12 -227.007425 0.000000 BFGS: 9973 15:57:12 -227.007427 0.000000 BFGS: 9974 15:57:12 -227.007425 0.000000 BFGS: 9975 15:57:12 -227.007427 0.000000 BFGS: 9976 15:57:12 -227.007425 0.000000 BFGS: 9977 15:57:12 -227.007427 0.000000 BFGS: 9978 15:57:12 -227.007425 0.000000 BFGS: 9979 15:57:12 -227.007427 0.000000 BFGS: 9980 15:57:12 -227.007425 0.000000 BFGS: 9981 15:57:12 -227.007427 0.000000 BFGS: 9982 15:57:12 -227.007425 0.000000 BFGS: 9983 15:57:12 -227.007427 0.000000 BFGS: 9984 15:57:12 -227.007425 0.000000 BFGS: 9985 15:57:12 -227.007427 0.000000 BFGS: 9986 15:57:12 -227.007425 0.000000 BFGS: 9987 15:57:12 -227.007427 0.000000 BFGS: 9988 15:57:12 -227.007425 0.000000 BFGS: 9989 15:57:12 -227.007427 0.000000 BFGS: 9990 15:57:12 -227.007425 0.000000 BFGS: 9991 15:57:12 -227.007427 0.000000 BFGS: 9992 15:57:12 -227.007425 0.000000 BFGS: 9993 15:57:12 -227.007427 0.000000 BFGS: 9994 15:57:12 -227.007425 0.000000 BFGS: 9995 15:57:12 -227.007427 0.000000 BFGS: 9996 15:57:12 -227.007425 0.000000 BFGS: 9997 15:57:12 -227.007427 0.000000 BFGS: 9998 15:57:12 -227.007425 0.000000 BFGS: 9999 15:57:12 -227.007427 0.000000 BFGS: 10000 15:57:12 -227.007425 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3622817748859537e-07 eV/Angstrom Maximum stress component: 2.406198181361058e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [1. 0. 0.5 ] [0.5 0.5 1. ] [0.5 0.5 0.5 ] [0. 0.5 0. ] [1. 0.5 0.5 ] [1. 0.92025059 0.25 ] [1. 0.07974941 0.75 ] [0.83921671 0.25597848 0.54611755] [0.16078329 0.25597848 0.95388245] [0.16078329 0.74402152 0.45388245] [0.83921671 0.74402152 0.04611755]] cellpar = Cell([[4.587357804740089, -1.875803985953371e-17, -0.69023592397244], [-2.0368048696836798e-17, 4.611063000068821, -3.65986948564211e-17], [-7.177123373852979, -2.980338758338756e-17, 6.598157049724714]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.01748914e-25 -1.36228177e-07 1.08126337e-24] [-6.01652023e-25 1.36228177e-07 -1.08133018e-24] [ 1.18600995e-08 4.14817767e-08 -1.25663094e-08] [-1.18600995e-08 4.14817767e-08 1.25663094e-08] [-1.18600995e-08 -4.14817767e-08 1.25663094e-08] [ 1.18600995e-08 -4.14817767e-08 -1.25663094e-08]] stress = [-7.30753771e-09 1.89549165e-09 -2.40619818e-08 1.03448943e-25 1.21339493e-08 -6.44951735e-26] energy per atom = -18.91728541924856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_13_abce_g, while relaxed is A2B_mP12_13_abcf_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.