element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 11:47:19 -228.069541 3.9651 BFGS: 1 11:47:19 -228.887392 1.7191 BFGS: 2 11:47:19 -229.197726 0.5216 BFGS: 3 11:47:19 -229.219234 0.3919 BFGS: 4 11:47:19 -229.233662 0.3680 BFGS: 5 11:47:20 -229.248739 0.3649 BFGS: 6 11:47:20 -229.277579 0.5124 BFGS: 7 11:47:20 -229.305281 0.6918 BFGS: 8 11:47:20 -229.335752 0.7586 BFGS: 9 11:47:20 -229.363164 0.7214 BFGS: 10 11:47:20 -229.390459 0.6181 BFGS: 11 11:47:20 -229.414899 0.4811 BFGS: 12 11:47:20 -229.437571 0.4301 BFGS: 13 11:47:20 -229.457909 0.5028 BFGS: 14 11:47:20 -229.476925 0.5625 BFGS: 15 11:47:20 -229.497084 0.6110 BFGS: 16 11:47:20 -229.517557 0.6501 BFGS: 17 11:47:20 -229.538044 0.6816 BFGS: 18 11:47:20 -229.559460 0.7068 BFGS: 19 11:47:20 -229.582206 0.7269 BFGS: 20 11:47:20 -229.605495 0.7425 BFGS: 21 11:47:20 -229.629717 0.7540 BFGS: 22 11:47:20 -229.655485 0.7618 BFGS: 23 11:47:20 -229.681472 0.7663 BFGS: 24 11:47:20 -229.706955 0.7669 BFGS: 25 11:47:20 -229.732015 0.7635 BFGS: 26 11:47:20 -229.758077 0.7563 BFGS: 27 11:47:20 -229.786283 0.7451 BFGS: 28 11:47:20 -229.813761 0.7295 BFGS: 29 11:47:20 -229.842128 0.7089 BFGS: 30 11:47:20 -229.871896 0.6826 BFGS: 31 11:47:20 -229.902087 0.6509 BFGS: 32 11:47:20 -229.931681 0.6119 BFGS: 33 11:47:20 -229.961504 0.5646 BFGS: 34 11:47:20 -229.991772 0.5071 BFGS: 35 11:47:20 -230.022392 0.4556 BFGS: 36 11:47:20 -230.050736 0.4152 BFGS: 37 11:47:20 -230.076374 0.3861 BFGS: 38 11:47:20 -230.097713 0.3230 BFGS: 39 11:47:20 -230.107556 0.2477 BFGS: 40 11:47:20 -230.118783 0.2752 BFGS: 41 11:47:20 -230.128870 0.2866 BFGS: 42 11:47:20 -230.136673 0.2540 BFGS: 43 11:47:20 -230.145160 0.2318 BFGS: 44 11:47:20 -230.153997 0.2459 BFGS: 45 11:47:20 -230.163005 0.2149 BFGS: 46 11:47:20 -230.168959 0.1777 BFGS: 47 11:47:20 -230.173944 0.1543 BFGS: 48 11:47:20 -230.176944 0.1564 BFGS: 49 11:47:20 -230.180436 0.1519 BFGS: 50 11:47:20 -230.183527 0.1268 BFGS: 51 11:47:20 -230.184900 0.0987 BFGS: 52 11:47:20 -230.185532 0.0710 BFGS: 53 11:47:20 -230.186160 0.0615 BFGS: 54 11:47:20 -230.185597 0.0561 BFGS: 55 11:47:20 -230.185608 0.0530 BFGS: 56 11:47:20 -230.185091 0.0547 BFGS: 57 11:47:20 -230.185458 0.0522 BFGS: 58 11:47:20 -230.185231 0.0666 BFGS: 59 11:47:20 -230.185572 0.0527 BFGS: 60 11:47:20 -230.186022 0.0225 BFGS: 61 11:47:20 -230.186054 0.0161 BFGS: 62 11:47:20 -230.186110 0.0201 BFGS: 63 11:47:20 -230.186165 0.0223 BFGS: 64 11:47:20 -230.186215 0.0172 BFGS: 65 11:47:20 -230.186224 0.0166 BFGS: 66 11:47:20 -230.186250 0.0135 BFGS: 67 11:47:20 -230.186291 0.0116 BFGS: 68 11:47:20 -230.186302 0.0102 BFGS: 69 11:47:20 -230.186321 0.0090 BFGS: 70 11:47:20 -230.186345 0.0100 BFGS: 71 11:47:20 -230.186361 0.0107 BFGS: 72 11:47:20 -230.186682 0.0114 BFGS: 73 11:47:20 -230.187082 0.0093 BFGS: 74 11:47:20 -230.187092 0.0058 BFGS: 75 11:47:20 -230.187056 0.0047 BFGS: 76 11:47:20 -230.187100 0.0052 BFGS: 77 11:47:20 -230.187096 0.0052 BFGS: 78 11:47:20 -230.187096 0.0049 BFGS: 79 11:47:20 -230.187102 0.0026 BFGS: 80 11:47:20 -230.187104 0.0008 BFGS: 81 11:47:20 -230.187105 0.0005 BFGS: 82 11:47:20 -230.187102 0.0003 BFGS: 83 11:47:20 -230.187105 0.0002 BFGS: 84 11:47:20 -230.187105 0.0001 BFGS: 85 11:47:20 -230.187105 0.0000 BFGS: 86 11:47:20 -230.187102 0.0000 BFGS: 87 11:47:20 -230.187103 0.0000 BFGS: 88 11:47:20 -230.187103 0.0000 BFGS: 89 11:47:20 -230.187104 0.0000 BFGS: 90 11:47:20 -230.187107 0.0000 BFGS: 91 11:47:20 -230.187105 0.0000 BFGS: 92 11:47:20 -230.187103 0.0000 BFGS: 93 11:47:20 -230.187103 0.0000 BFGS: 94 11:47:20 -230.187058 0.0000 BFGS: 95 11:47:20 -230.187105 0.0000 BFGS: 96 11:47:20 -230.187102 0.0000 BFGS: 97 11:47:20 -230.187106 0.0000 BFGS: 98 11:47:20 -230.187104 0.0000 BFGS: 99 11:47:20 -230.187108 0.0000 BFGS: 100 11:47:20 -230.187107 0.0000 BFGS: 101 11:47:20 -230.187109 0.0000 BFGS: 102 11:47:20 -230.187063 0.0000 BFGS: 103 11:47:20 -230.187107 0.0000 BFGS: 104 11:47:20 -230.187106 0.0000 BFGS: 105 11:47:20 -230.187108 0.0000 BFGS: 106 11:47:20 -230.187106 0.0000 BFGS: 107 11:47:20 -230.187108 0.0000 BFGS: 108 11:47:20 -230.187106 0.0000 BFGS: 109 11:47:20 -230.187107 0.0000 BFGS: 110 11:47:21 -230.187106 0.0000 BFGS: 111 11:47:21 -230.187108 0.0000 BFGS: 112 11:47:21 -230.187107 0.0000 BFGS: 113 11:47:21 -230.187063 0.0000 BFGS: 114 11:47:21 -230.187064 0.0000 BFGS: 115 11:47:21 -230.187108 0.0000 BFGS: 116 11:47:21 -230.187061 0.0000 BFGS: 117 11:47:21 -230.187105 0.0000 BFGS: 118 11:47:21 -230.187101 0.0000 BFGS: 119 11:47:21 -230.187061 0.0000 BFGS: 120 11:47:21 -230.187104 0.0000 BFGS: 121 11:47:21 -230.187101 0.0000 BFGS: 122 11:47:21 -230.187103 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-230.187104 0.0000 BFGS: 176 11:47:25 -230.187059 0.0000 BFGS: 177 11:47:25 -230.187105 0.0000 BFGS: 178 11:47:25 -230.187102 0.0000 BFGS: 179 11:47:25 -230.187103 0.0000 BFGS: 180 11:47:25 -230.187103 0.0000 BFGS: 181 11:47:25 -230.187060 0.0000 BFGS: 182 11:47:26 -230.187059 0.0000 BFGS: 183 11:47:26 -230.187103 0.0000 BFGS: 184 11:47:26 -230.187103 0.0000 BFGS: 185 11:47:26 -230.187104 0.0000 BFGS: 186 11:47:26 -230.187061 0.0000 BFGS: 187 11:47:26 -230.187104 0.0000 BFGS: 188 11:47:26 -230.187104 0.0000 BFGS: 189 11:47:26 -230.187104 0.0000 BFGS: 190 11:47:26 -230.187105 0.0000 BFGS: 191 11:47:26 -230.187103 0.0000 BFGS: 192 11:47:26 -230.187104 0.0000 BFGS: 193 11:47:26 -230.187058 0.0000 BFGS: 194 11:47:26 -230.187104 0.0000 BFGS: 195 11:47:26 -230.187102 0.0000 BFGS: 196 11:47:26 -230.187102 0.0000 BFGS: 197 11:47:27 -230.187105 0.0000 BFGS: 198 11:47:27 -230.187103 0.0000 BFGS: 199 11:47:27 -230.187104 0.0000 BFGS: 200 11:47:27 -230.187103 0.0000 BFGS: 201 11:47:27 -230.187105 0.0000 BFGS: 202 11:47:27 -230.187103 0.0000 BFGS: 203 11:47:27 -230.187105 0.0000 BFGS: 204 11:47:27 -230.187103 0.0000 BFGS: 205 11:47:27 -230.187105 0.0000 BFGS: 206 11:47:27 -230.187103 0.0000 BFGS: 207 11:47:27 -230.187105 0.0000 BFGS: 208 11:47:27 -230.187103 0.0000 BFGS: 209 11:47:27 -230.187104 0.0000 BFGS: 210 11:47:27 -230.187104 0.0000 BFGS: 211 11:47:27 -230.187061 0.0000 BFGS: 212 11:47:28 -230.187103 0.0000 BFGS: 213 11:47:28 -230.187105 0.0000 BFGS: 214 11:47:28 -230.187103 0.0000 BFGS: 215 11:47:28 -230.187103 0.0000 BFGS: 216 11:47:28 -230.187103 0.0000 BFGS: 217 11:47:28 -230.187059 0.0000 BFGS: 218 11:47:28 -230.187104 0.0000 BFGS: 219 11:47:28 -230.187103 0.0000 BFGS: 220 11:47:28 -230.187103 0.0000 BFGS: 221 11:47:28 -230.187105 0.0000 BFGS: 222 11:47:28 -230.187103 0.0000 BFGS: 223 11:47:28 -230.187060 0.0000 BFGS: 224 11:47:29 -230.187104 0.0000 BFGS: 225 11:47:29 -230.187104 0.0000 BFGS: 226 11:47:29 -230.187104 0.0000 BFGS: 227 11:47:29 -230.187105 0.0000 BFGS: 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-230.187104 0.0000 BFGS: 255 11:47:31 -230.187106 0.0000 BFGS: 256 11:47:31 -230.187104 0.0000 BFGS: 257 11:47:31 -230.187106 0.0000 BFGS: 258 11:47:31 -230.187104 0.0000 BFGS: 259 11:47:31 -230.187106 0.0000 BFGS: 260 11:47:31 -230.187104 0.0000 BFGS: 261 11:47:32 -230.187105 0.0000 BFGS: 262 11:47:32 -230.187060 0.0000 BFGS: 263 11:47:32 -230.187105 0.0000 BFGS: 264 11:47:32 -230.187102 0.0000 BFGS: 265 11:47:32 -230.187105 0.0000 BFGS: 266 11:47:32 -230.187105 0.0000 BFGS: 267 11:47:32 -230.187106 0.0000 BFGS: 268 11:47:32 -230.187104 0.0000 BFGS: 269 11:47:32 -230.187105 0.0000 BFGS: 270 11:47:32 -230.187105 0.0000 BFGS: 271 11:47:32 -230.187060 0.0000 BFGS: 272 11:47:32 -230.187107 0.0000 BFGS: 273 11:47:32 -230.187103 0.0000 BFGS: 274 11:47:33 -230.187061 0.0000 BFGS: 275 11:47:33 -230.187105 0.0000 BFGS: 276 11:47:33 -230.187104 0.0000 BFGS: 277 11:47:33 -230.187105 0.0000 BFGS: 278 11:47:33 -230.187106 0.0000 BFGS: 279 11:47:33 -230.187105 0.0000 BFGS: 280 11:47:33 -230.187105 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0.0000 BFGS: 9790 11:55:48 -230.187105 0.0000 BFGS: 9791 11:55:48 -230.187107 0.0000 BFGS: 9792 11:55:48 -230.187105 0.0000 BFGS: 9793 11:55:48 -230.187105 0.0000 BFGS: 9794 11:55:48 -230.187104 0.0000 BFGS: 9795 11:55:48 -230.187106 0.0000 BFGS: 9796 11:55:48 -230.187105 0.0000 BFGS: 9797 11:55:48 -230.187104 0.0000 BFGS: 9798 11:55:48 -230.187105 0.0000 BFGS: 9799 11:55:48 -230.187104 0.0000 BFGS: 9800 11:55:48 -230.187104 0.0000 BFGS: 9801 11:55:48 -230.187104 0.0000 BFGS: 9802 11:55:48 -230.187104 0.0000 BFGS: 9803 11:55:48 -230.187104 0.0000 BFGS: 9804 11:55:48 -230.187104 0.0000 BFGS: 9805 11:55:48 -230.187104 0.0000 BFGS: 9806 11:55:48 -230.187105 0.0000 BFGS: 9807 11:55:49 -230.187104 0.0000 BFGS: 9808 11:55:49 -230.187060 0.0000 BFGS: 9809 11:55:49 -230.187104 0.0000 BFGS: 9810 11:55:49 -230.187104 0.0000 BFGS: 9811 11:55:49 -230.187105 0.0000 BFGS: 9812 11:55:49 -230.187104 0.0000 BFGS: 9813 11:55:49 -230.187104 0.0000 BFGS: 9814 11:55:49 -230.187104 0.0000 BFGS: 9815 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0.0000 BFGS: 9841 11:55:50 -230.187105 0.0000 BFGS: 9842 11:55:50 -230.187060 0.0000 BFGS: 9843 11:55:50 -230.187105 0.0000 BFGS: 9844 11:55:50 -230.187104 0.0000 BFGS: 9845 11:55:50 -230.187104 0.0000 BFGS: 9846 11:55:51 -230.187104 0.0000 BFGS: 9847 11:55:51 -230.187104 0.0000 BFGS: 9848 11:55:51 -230.187104 0.0000 BFGS: 9849 11:55:51 -230.187060 0.0000 BFGS: 9850 11:55:51 -230.187061 0.0000 BFGS: 9851 11:55:51 -230.187061 0.0000 BFGS: 9852 11:55:51 -230.187106 0.0000 BFGS: 9853 11:55:51 -230.187106 0.0000 BFGS: 9854 11:55:51 -230.187105 0.0000 BFGS: 9855 11:55:51 -230.187060 0.0000 BFGS: 9856 11:55:51 -230.187105 0.0000 BFGS: 9857 11:55:51 -230.187062 0.0000 BFGS: 9858 11:55:51 -230.187105 0.0000 BFGS: 9859 11:55:51 -230.187106 0.0000 BFGS: 9860 11:55:51 -230.187106 0.0000 BFGS: 9861 11:55:51 -230.187060 0.0000 BFGS: 9862 11:55:51 -230.187107 0.0000 BFGS: 9863 11:55:51 -230.187061 0.0000 BFGS: 9864 11:55:51 -230.187105 0.0000 BFGS: 9865 11:55:51 -230.187062 0.0000 BFGS: 9866 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0.0000 BFGS: 9943 11:55:55 -230.187104 0.0000 BFGS: 9944 11:55:56 -230.187104 0.0000 BFGS: 9945 11:55:56 -230.187104 0.0000 BFGS: 9946 11:55:56 -230.187104 0.0000 BFGS: 9947 11:55:56 -230.187104 0.0000 BFGS: 9948 11:55:56 -230.187104 0.0000 BFGS: 9949 11:55:56 -230.187103 0.0000 BFGS: 9950 11:55:56 -230.187103 0.0000 BFGS: 9951 11:55:56 -230.187103 0.0000 BFGS: 9952 11:55:56 -230.187104 0.0000 BFGS: 9953 11:55:56 -230.187059 0.0000 BFGS: 9954 11:55:56 -230.187104 0.0000 BFGS: 9955 11:55:56 -230.187105 0.0000 BFGS: 9956 11:55:56 -230.187104 0.0000 BFGS: 9957 11:55:56 -230.187104 0.0000 BFGS: 9958 11:55:56 -230.187104 0.0000 BFGS: 9959 11:55:56 -230.187104 0.0000 BFGS: 9960 11:55:56 -230.187104 0.0000 BFGS: 9961 11:55:56 -230.187103 0.0000 BFGS: 9962 11:55:56 -230.187103 0.0000 BFGS: 9963 11:55:56 -230.187103 0.0000 BFGS: 9964 11:55:57 -230.187103 0.0000 BFGS: 9965 11:55:57 -230.187058 0.0000 BFGS: 9966 11:55:57 -230.187104 0.0000 BFGS: 9967 11:55:57 -230.187104 0.0000 BFGS: 9968 11:55:57 -230.187060 0.0000 BFGS: 9969 11:55:57 -230.187105 0.0000 BFGS: 9970 11:55:57 -230.187104 0.0000 BFGS: 9971 11:55:57 -230.187104 0.0000 BFGS: 9972 11:55:57 -230.187103 0.0000 BFGS: 9973 11:55:57 -230.187104 0.0000 BFGS: 9974 11:55:57 -230.187103 0.0000 BFGS: 9975 11:55:57 -230.187104 0.0000 BFGS: 9976 11:55:57 -230.187103 0.0000 BFGS: 9977 11:55:57 -230.187104 0.0000 BFGS: 9978 11:55:57 -230.187103 0.0000 BFGS: 9979 11:55:57 -230.187104 0.0000 BFGS: 9980 11:55:57 -230.187102 0.0000 BFGS: 9981 11:55:57 -230.187104 0.0000 BFGS: 9982 11:55:57 -230.187058 0.0000 BFGS: 9983 11:55:57 -230.187060 0.0000 BFGS: 9984 11:55:58 -230.187105 0.0000 BFGS: 9985 11:55:58 -230.187104 0.0000 BFGS: 9986 11:55:58 -230.187104 0.0000 BFGS: 9987 11:55:58 -230.187104 0.0000 BFGS: 9988 11:55:58 -230.187103 0.0000 BFGS: 9989 11:55:58 -230.187104 0.0000 BFGS: 9990 11:55:58 -230.187103 0.0000 BFGS: 9991 11:55:58 -230.187060 0.0000 BFGS: 9992 11:55:58 -230.187104 0.0000 BFGS: 9993 11:55:58 -230.187104 0.0000 BFGS: 9994 11:55:58 -230.187103 0.0000 BFGS: 9995 11:55:58 -230.187104 0.0000 BFGS: 9996 11:55:58 -230.187103 0.0000 BFGS: 9997 11:55:58 -230.187104 0.0000 BFGS: 9998 11:55:58 -230.187103 0.0000 BFGS: 9999 11:55:58 -230.187103 0.0000 BFGS: 10000 11:55:58 -230.187103 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.973664595691215e-06 eV/Angstrom Maximum stress component: 3.332891141950303e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33680661 0. 0.73547881] [0.83708481 0. 0.48556451] [0.86477402 0.5 0.36552159] [0.35122268 0.5 0.79451297] [0.40567156 0.25972808 0.32070902] [0.40567156 0.74027192 0.32070902] [0.91193807 0.75042472 0.93041346] [0.91193807 0.24957528 0.93041346] [0.98514049 0. 0.7877562 ] [0.50148152 0. 0.41093412] [0.04624286 0.5 0.03137641] [0.51412776 0.5 0.4695904 ]] cellpar = Cell([[4.524218384887834, -1.6710180225201727e-19, -0.556104534679675], [5.873926667074892e-19, 5.702770095874917, 4.8841020686357134e-18], [1.0032474315592115, 3.736778648407626e-18, 4.53729976280369]]) forces = [[ 6.67409405e-08 -1.59265223e-25 -2.01848962e-07] [ 2.43853746e-08 -6.22530866e-28 -2.65388332e-09] [ 5.27103198e-08 -5.87534749e-26 -7.66341587e-08] [ 3.16766213e-07 -5.91812758e-25 -7.55365115e-07] [ 5.53564978e-07 -4.73348259e-07 -5.98077737e-07] [ 5.53564978e-07 4.73348259e-07 -5.98077737e-07] [-1.29998059e-08 -3.95470626e-07 -3.57986649e-07] [-1.29998059e-08 3.95470626e-07 -3.57986649e-07] [-1.10883400e-06 9.08269288e-25 1.20741263e-06] [ 1.57936033e-06 1.69699189e-24 1.97366460e-06] [-2.48996841e-07 -1.50836461e-26 6.20237382e-10] [-1.76326264e-06 -2.99091451e-25 -2.33066583e-07]] stress = [ 2.86068112e-07 3.33289114e-07 2.27057518e-07 -1.38729692e-26 8.12699163e-08 2.31790075e-26] energy per atom = -19.182258618800578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0