element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_ad7e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'y3', 'z3', 'x4', 'y4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5637', '0.64082237', '0.70845372', '134.8682', '0.73038232', '0.23425548', '0.51082416', '0.77374832', '0.082652172', '0.29309022', '0.24960055', '0.32459876', '0.75260547', '0.99054962', '0.70416014', '0.12203011', '0.49865211', '0.18752991', '0.09966747', '0.62791936', '0.93029778', '0.3672401', '0.15413141', '0.46058713', '0.40133319', '0.15974185', '0.62817267', '0.30513617', '0.65746554', '0.1088131', '0.31543533', '0.59506706', '0.86094786', '0.50404453', '0.10371885', '0.3726311', '0.50817076'] 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', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.26961768 0.76574452 0.78044184] [0.22625168 0.91734783 0.5193419 ] [0.75039945 0.67540124 0.50300492] [0.00945038 0.29583986 0.13148049] [0.50134789 0.81247009 0.60101536] [0.37208064 0.06970222 0.73932074] [0.84586859 0.53941287 0.24720178] [0.84025815 0.37182733 0.14539432] [0.34253446 0.8911869 0.65796979] [0.40493294 0.13905214 0.90897747] [0.89628115 0.6273689 0.40445191]] spacegroup = 14 cell = [[8.9044, 0, 0], [0, 8.0511, 0], [-0.037361148275636, 0, 8.9007215878601]] ========================================= Step Time Energy fmax BFGS: 0 18:24:20 -930.752976 2.661431 BFGS: 1 18:24:20 -932.844345 0.951879 BFGS: 2 18:24:21 -933.194395 0.642409 BFGS: 3 18:24:21 -933.422032 0.559325 BFGS: 4 18:24:22 -933.490192 0.363494 BFGS: 5 18:24:23 -933.511298 0.326217 BFGS: 6 18:24:23 -933.533872 0.285943 BFGS: 7 18:24:24 -933.558519 0.266354 BFGS: 8 18:24:24 -933.577008 0.202554 BFGS: 9 18:24:24 -933.589241 0.179106 BFGS: 10 18:24:25 -933.601805 0.166970 BFGS: 11 18:24:25 -933.620325 0.219713 BFGS: 12 18:24:25 -933.642408 0.235683 BFGS: 13 18:24:25 -933.661932 0.227969 BFGS: 14 18:24:26 -933.677411 0.182054 BFGS: 15 18:24:26 -933.690734 0.161925 BFGS: 16 18:24:26 -933.698190 0.160286 BFGS: 17 18:24:27 -933.707823 0.155195 BFGS: 18 18:24:27 -933.715580 0.146999 BFGS: 19 18:24:27 -933.726018 0.137445 BFGS: 20 18:24:27 -933.735919 0.149982 BFGS: 21 18:24:28 -933.744822 0.160255 BFGS: 22 18:24:28 -933.751967 0.165768 BFGS: 23 18:24:28 -933.758022 0.166651 BFGS: 24 18:24:28 -933.763073 0.164232 BFGS: 25 18:24:29 -933.770698 0.159124 BFGS: 26 18:24:29 -933.778648 0.153570 BFGS: 27 18:24:29 -933.785955 0.151979 BFGS: 28 18:24:29 -933.794196 0.168678 BFGS: 29 18:24:30 -933.802326 0.174075 BFGS: 30 18:24:30 -933.809863 0.172076 BFGS: 31 18:24:30 -933.816668 0.165075 BFGS: 32 18:24:30 -933.825897 0.154515 BFGS: 33 18:24:31 -933.834754 0.141370 BFGS: 34 18:24:31 -933.843012 0.142961 BFGS: 35 18:24:31 -933.847068 0.147988 BFGS: 36 18:24:32 -933.855052 0.151105 BFGS: 37 18:24:32 -933.861602 0.152261 BFGS: 38 18:24:32 -933.869172 0.151298 BFGS: 39 18:24:32 -933.875045 0.148108 BFGS: 40 18:24:33 -933.880667 0.142467 BFGS: 41 18:24:33 -933.885737 0.134252 BFGS: 42 18:24:33 -933.891668 0.123030 BFGS: 43 18:24:34 -933.898160 0.108197 BFGS: 44 18:24:34 -933.902807 0.089038 BFGS: 45 18:24:34 -933.906671 0.099183 BFGS: 46 18:24:35 -933.909252 0.102440 BFGS: 47 18:24:35 -933.911311 0.087919 BFGS: 48 18:24:36 -933.914875 0.048492 BFGS: 49 18:24:36 -933.915274 0.030299 BFGS: 50 18:24:37 -933.915586 0.019774 BFGS: 51 18:24:37 -933.915727 0.016527 BFGS: 52 18:24:38 -933.916411 0.014944 BFGS: 53 18:24:38 -933.916471 0.014680 BFGS: 54 18:24:38 -933.917121 0.016430 BFGS: 55 18:24:39 -933.917250 0.017640 BFGS: 56 18:24:40 -933.917406 0.017292 BFGS: 57 18:24:40 -933.917544 0.017153 BFGS: 58 18:24:40 -933.917650 0.018076 BFGS: 59 18:24:41 -933.917789 0.015997 BFGS: 60 18:24:43 -933.918007 0.012570 BFGS: 61 18:24:43 -933.918187 0.012921 BFGS: 62 18:24:44 -933.919484 0.017590 BFGS: 63 18:24:44 -933.920151 0.017443 BFGS: 64 18:24:45 -933.920277 0.013743 BFGS: 65 18:24:45 -933.920938 0.012656 BFGS: 66 18:24:46 -933.921032 0.013379 BFGS: 67 18:24:47 -933.921154 0.013158 BFGS: 68 18:24:47 -933.921894 0.012035 BFGS: 69 18:24:48 -933.921979 0.008949 BFGS: 70 18:24:48 -933.922068 0.008853 BFGS: 71 18:24:49 -933.922712 0.009764 BFGS: 72 18:24:50 -933.923456 0.009934 BFGS: 73 18:24:51 -933.923492 0.008812 BFGS: 74 18:24:52 -933.923608 0.007455 BFGS: 75 18:24:53 -933.923672 0.007793 BFGS: 76 18:24:53 -933.923707 0.007095 BFGS: 77 18:24:54 -933.923869 0.004744 BFGS: 78 18:24:55 -933.923746 0.004152 BFGS: 79 18:24:55 -933.923750 0.004188 BFGS: 80 18:24:56 -933.923752 0.004223 BFGS: 81 18:24:57 -933.923760 0.004241 BFGS: 82 18:24:58 -933.923766 0.004242 BFGS: 83 18:24:58 -933.923797 0.004177 BFGS: 84 18:24:59 -933.923790 0.003979 BFGS: 85 18:24:59 -933.923807 0.003769 BFGS: 86 18:25:00 -933.923808 0.003559 BFGS: 87 18:25:01 -933.923942 0.003388 BFGS: 88 18:25:01 -933.923816 0.003176 BFGS: 89 18:25:02 -933.923837 0.002949 BFGS: 90 18:25:02 -933.923845 0.002823 BFGS: 91 18:25:03 -933.923856 0.002799 BFGS: 92 18:25:04 -933.923858 0.002664 BFGS: 93 18:25:04 -933.923883 0.002419 BFGS: 94 18:25:05 -933.923866 0.001893 BFGS: 95 18:25:05 -933.923864 0.002155 BFGS: 96 18:25:06 -933.923861 0.002188 BFGS: 97 18:25:06 -933.923857 0.002103 BFGS: 98 18:25:07 -933.923869 0.001936 BFGS: 99 18:25:08 -933.923861 0.001965 BFGS: 100 18:25:08 -933.923866 0.002575 BFGS: 101 18:25:09 -933.923869 0.002502 BFGS: 102 18:25:09 -933.923889 0.001503 BFGS: 103 18:25:10 -933.923893 0.001298 BFGS: 104 18:25:11 -933.923896 0.001141 BFGS: 105 18:25:11 -933.923881 0.001174 BFGS: 106 18:25:12 -933.923898 0.001209 BFGS: 107 18:25:12 -933.923891 0.001176 BFGS: 108 18:25:13 -933.923890 0.001333 BFGS: 109 18:25:13 -933.924031 0.001623 BFGS: 110 18:25:14 -933.923910 0.001661 BFGS: 111 18:25:15 -933.923913 0.001711 BFGS: 112 18:25:15 -933.923929 0.001423 BFGS: 113 18:25:16 -933.924068 0.001162 BFGS: 114 18:25:17 -933.923940 0.001034 BFGS: 115 18:25:17 -933.923931 0.000856 BFGS: 116 18:25:18 -933.923934 0.000546 BFGS: 117 18:25:19 -933.923937 0.000277 BFGS: 118 18:25:19 -933.923933 0.000156 BFGS: 119 18:25:20 -933.923929 0.000078 BFGS: 120 18:25:21 -933.923934 0.000031 BFGS: 121 18:25:22 -933.923937 0.000009 BFGS: 122 18:25:22 -933.923926 0.000003 BFGS: 123 18:25:23 -933.923928 0.000003 BFGS: 124 18:25:24 -933.923934 0.000001 BFGS: 125 18:25:25 -933.923933 0.000001 BFGS: 126 18:25:25 -933.923933 0.000000 BFGS: 127 18:25:26 -933.923933 0.000000 BFGS: 128 18:25:26 -933.923934 0.000000 BFGS: 129 18:25:27 -933.923930 0.000000 BFGS: 130 18:25:28 -933.923933 0.000001 BFGS: 131 18:25:29 -933.923931 0.000000 BFGS: 132 18:25:29 -933.923936 0.000000 BFGS: 133 18:25:30 -933.923935 0.000000 BFGS: 134 18:25:31 -933.923935 0.000000 BFGS: 135 18:25:32 -933.923934 0.000000 BFGS: 136 18:25:34 -933.923937 0.000001 BFGS: 137 18:25:34 -933.923933 0.000000 BFGS: 138 18:25:35 -933.923936 0.000000 BFGS: 139 18:25:36 -933.923933 0.000000 BFGS: 140 18:25:36 -933.923935 0.000000 BFGS: 141 18:25:37 -933.923929 0.000001 BFGS: 142 18:25:37 -933.923938 0.000000 BFGS: 143 18:25:37 -933.923933 0.000001 BFGS: 144 18:25:38 -933.923935 0.000000 BFGS: 145 18:25:38 -933.923935 0.000000 BFGS: 146 18:25:39 -933.923935 0.000000 BFGS: 147 18:25:39 -933.924070 0.000103 BFGS: 148 18:25:40 -933.923927 0.000001 BFGS: 149 18:25:40 -933.923932 0.000004 BFGS: 150 18:25:40 -933.923930 0.000001 BFGS: 151 18:25:41 -933.924063 0.000103 BFGS: 152 18:25:41 -933.923937 0.000003 BFGS: 153 18:25:41 -933.923931 0.000001 BFGS: 154 18:25:42 -933.923937 0.000002 BFGS: 155 18:25:42 -933.923933 0.000001 BFGS: 156 18:25:42 -933.923932 0.000001 BFGS: 157 18:25:43 -933.923939 0.000001 BFGS: 158 18:25:43 -933.923939 0.000000 BFGS: 159 18:25:43 -933.923935 0.000001 BFGS: 160 18:25:44 -933.923938 0.000000 BFGS: 161 18:25:44 -933.923938 0.000001 BFGS: 162 18:25:44 -933.923937 0.000000 BFGS: 163 18:25:44 -933.923938 0.000000 BFGS: 164 18:25:45 -933.923938 0.000000 BFGS: 165 18:25:45 -933.923938 0.000000 BFGS: 166 18:25:46 -933.924072 0.000103 BFGS: 167 18:25:46 -933.923933 0.000004 BFGS: 168 18:25:46 -933.923933 0.000001 BFGS: 169 18:25:47 -933.923936 0.000001 BFGS: 170 18:25:47 -933.923933 0.000000 BFGS: 171 18:25:47 -933.923934 0.000001 BFGS: 172 18:25:48 -933.923933 0.000001 BFGS: 173 18:25:48 -933.923934 0.000001 BFGS: 174 18:25:48 -933.923932 0.000000 BFGS: 175 18:25:49 -933.923931 0.000000 BFGS: 176 18:25:50 -933.923934 0.000001 BFGS: 177 18:25:50 -933.923935 0.000000 BFGS: 178 18:25:51 -933.923931 0.000001 BFGS: 179 18:25:52 -933.923930 0.000000 BFGS: 180 18:25:53 -933.923935 0.000001 BFGS: 181 18:25:54 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-933.923937 0.000000 BFGS: 257 18:27:00 -933.923937 0.000000 BFGS: 258 18:27:00 -933.923936 0.000000 BFGS: 259 18:27:01 -933.923937 0.000000 BFGS: 260 18:27:02 -933.923936 0.000000 BFGS: 261 18:27:03 -933.923935 0.000000 BFGS: 262 18:27:03 -933.923937 0.000000 BFGS: 263 18:27:04 -933.923935 0.000000 BFGS: 264 18:27:05 -933.923937 0.000000 BFGS: 265 18:27:06 -933.923935 0.000000 BFGS: 266 18:27:06 -933.923938 0.000000 BFGS: 267 18:27:07 -933.923936 0.000000 BFGS: 268 18:27:08 -933.923938 0.000000 BFGS: 269 18:27:08 -933.923935 0.000000 BFGS: 270 18:27:09 -933.924072 0.000103 BFGS: 271 18:27:10 -933.923937 0.000000 BFGS: 272 18:27:10 -933.923934 0.000000 BFGS: 273 18:27:11 -933.923937 0.000000 BFGS: 274 18:27:12 -933.923937 0.000000 BFGS: 275 18:27:13 -933.923936 0.000000 BFGS: 276 18:27:13 -933.923937 0.000000 BFGS: 277 18:27:14 -933.923937 0.000000 BFGS: 278 18:27:15 -933.923937 0.000000 BFGS: 279 18:27:15 -933.923936 0.000000 BFGS: 280 18:27:16 -933.923938 0.000000 BFGS: 281 18:27:16 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-933.923933 0.000000 BFGS: 9937 19:41:42 -933.923935 0.000000 BFGS: 9938 19:41:43 -933.923934 0.000000 BFGS: 9939 19:41:43 -933.923936 0.000000 BFGS: 9940 19:41:43 -933.923934 0.000000 BFGS: 9941 19:41:43 -933.923934 0.000000 BFGS: 9942 19:41:44 -933.923935 0.000000 BFGS: 9943 19:41:44 -933.923934 0.000000 BFGS: 9944 19:41:44 -933.923934 0.000000 BFGS: 9945 19:41:44 -933.923935 0.000000 BFGS: 9946 19:41:44 -933.923934 0.000000 BFGS: 9947 19:41:45 -933.923934 0.000000 BFGS: 9948 19:41:45 -933.923934 0.000000 BFGS: 9949 19:41:45 -933.923936 0.000000 BFGS: 9950 19:41:45 -933.923933 0.000000 BFGS: 9951 19:41:46 -933.923935 0.000000 BFGS: 9952 19:41:46 -933.923934 0.000000 BFGS: 9953 19:41:46 -933.923934 0.000000 BFGS: 9954 19:41:46 -933.923934 0.000000 BFGS: 9955 19:41:47 -933.923934 0.000000 BFGS: 9956 19:41:47 -933.923933 0.000000 BFGS: 9957 19:41:47 -933.923936 0.000000 BFGS: 9958 19:41:48 -933.923934 0.000000 BFGS: 9959 19:41:48 -933.923935 0.000000 BFGS: 9960 19:41:48 -933.923934 0.000000 BFGS: 9961 19:41:48 -933.923934 0.000000 BFGS: 9962 19:41:49 -933.923934 0.000000 BFGS: 9963 19:41:49 -933.923935 0.000000 BFGS: 9964 19:41:49 -933.923934 0.000000 BFGS: 9965 19:41:49 -933.923935 0.000000 BFGS: 9966 19:41:50 -933.923934 0.000000 BFGS: 9967 19:41:50 -933.923935 0.000000 BFGS: 9968 19:41:50 -933.923933 0.000000 BFGS: 9969 19:41:50 -933.923934 0.000000 BFGS: 9970 19:41:51 -933.923936 0.000000 BFGS: 9971 19:41:51 -933.923935 0.000000 BFGS: 9972 19:41:51 -933.923934 0.000000 BFGS: 9973 19:41:51 -933.923934 0.000000 BFGS: 9974 19:41:52 -933.923935 0.000000 BFGS: 9975 19:41:52 -933.924069 0.000103 BFGS: 9976 19:41:52 -933.924067 0.000102 BFGS: 9977 19:41:52 -933.923935 0.000001 BFGS: 9978 19:41:53 -933.923933 0.000001 BFGS: 9979 19:41:53 -933.923936 0.000000 BFGS: 9980 19:41:53 -933.923936 0.000000 BFGS: 9981 19:41:53 -933.923934 0.000000 BFGS: 9982 19:41:54 -933.923935 0.000000 BFGS: 9983 19:41:54 -933.923935 0.000000 BFGS: 9984 19:41:54 -933.923933 0.000000 BFGS: 9985 19:41:54 -933.923934 0.000000 BFGS: 9986 19:41:55 -933.923935 0.000000 BFGS: 9987 19:41:55 -933.924069 0.000103 BFGS: 9988 19:41:55 -933.923934 0.000000 BFGS: 9989 19:41:55 -933.923935 0.000000 BFGS: 9990 19:41:56 -933.923933 0.000000 BFGS: 9991 19:41:56 -933.923935 0.000000 BFGS: 9992 19:41:56 -933.923934 0.000000 BFGS: 9993 19:41:56 -933.923935 0.000000 BFGS: 9994 19:41:57 -933.923934 0.000000 BFGS: 9995 19:41:57 -933.923934 0.000000 BFGS: 9996 19:41:57 -933.923935 0.000000 BFGS: 9997 19:41:57 -933.923935 0.000000 BFGS: 9998 19:41:58 -933.923934 0.000000 BFGS: 9999 19:41:58 -933.923936 0.000000 BFGS: 10000 19:41:58 -933.923933 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.2338247526281742e-07 eV/Angstrom Maximum stress component: 1.4902656423665562e-08 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.73592563e-36 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000016e-01 7.50000105e-01 7.50000081e-01] [7.49999984e-01 2.50000105e-01 7.49999919e-01] [7.49999984e-01 2.49999895e-01 2.49999919e-01] [2.50000016e-01 7.49999895e-01 2.50000081e-01] [2.49999901e-01 9.17926290e-01 5.00000077e-01] [7.50000099e-01 4.17926290e-01 9.99999923e-01] [7.50000099e-01 8.20737103e-02 4.99999923e-01] [2.49999901e-01 5.82073710e-01 7.65321849e-08] [7.49999993e-01 6.67926279e-01 5.00000034e-01] [2.50000007e-01 1.67926279e-01 9.99999966e-01] [2.50000007e-01 3.32073721e-01 4.99999966e-01] [7.49999993e-01 8.32073721e-01 3.37827115e-08] [9.98424514e-01 3.09372157e-01 1.11502720e-01] [1.57548621e-03 8.09372157e-01 3.88497280e-01] [1.57548621e-03 6.90627843e-01 8.88497280e-01] [9.98424514e-01 1.90627843e-01 6.11502720e-01] [4.98424519e-01 8.09372248e-01 6.11502621e-01] [5.01575481e-01 3.09372248e-01 8.88497379e-01] [5.01575481e-01 1.90627752e-01 3.88497379e-01] [4.98424519e-01 6.90627752e-01 1.11502621e-01] [3.61502749e-01 5.93722849e-02 7.51575449e-01] [6.38497251e-01 5.59372285e-01 7.48424551e-01] [6.38497251e-01 9.40627715e-01 2.48424551e-01] [3.61502749e-01 4.40627715e-01 2.51575449e-01] [8.61502619e-01 5.59372124e-01 2.51575507e-01] [1.38497381e-01 5.93721238e-02 2.48424493e-01] [1.38497381e-01 4.40627876e-01 7.48424493e-01] [8.61502619e-01 9.40627876e-01 7.51575507e-01] [8.39289798e-01 3.91892087e-01 1.50789746e-01] [1.60710202e-01 8.91892087e-01 3.49210254e-01] [1.60710202e-01 6.08107913e-01 8.49210254e-01] [8.39289798e-01 1.08107913e-01 6.50789746e-01] [3.39289858e-01 8.91892177e-01 6.50789776e-01] [6.60710142e-01 3.91892177e-01 8.49210224e-01] [6.60710142e-01 1.08107823e-01 3.49210224e-01] [3.39289858e-01 6.08107823e-01 1.50789776e-01] [4.00789791e-01 1.41892149e-01 9.10710167e-01] [5.99210209e-01 6.41892149e-01 5.89289833e-01] [5.99210209e-01 8.58107851e-01 8.92898332e-02] [4.00789791e-01 3.58107851e-01 4.10710167e-01] [9.00789721e-01 6.41892114e-01 4.10710160e-01] [9.92102793e-02 1.41892114e-01 8.92898401e-02] [9.92102793e-02 3.58107886e-01 5.89289840e-01] [9.00789721e-01 8.58107886e-01 9.10710160e-01]] cellpar = Cell([[8.984278957316299, -2.6327756290342927e-21, 0.018880444015376145], [2.3152040154079524e-21, 7.718606477162345, 7.52924831534297e-18], [-0.01888054056302352, 8.360014816777452e-18, 8.98427906146618]]) 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] [-8.22700070e-08 -1.14369468e-07 6.64370275e-08] [ 8.22700070e-08 -1.14369468e-07 -6.64370275e-08] [ 8.22700070e-08 1.14369468e-07 -6.64370275e-08] [-8.22700070e-08 1.14369468e-07 6.64370275e-08] [-8.40184579e-08 1.14210859e-07 5.31304284e-08] [ 8.40184579e-08 1.14210859e-07 -5.31304284e-08] [ 8.40184579e-08 -1.14210859e-07 -5.31304284e-08] [-8.40184579e-08 -1.14210859e-07 5.31304284e-08] [ 1.52136129e-07 -2.49047921e-08 8.74935519e-09] [-1.52136129e-07 -2.49047921e-08 -8.74935519e-09] [-1.52136129e-07 2.49047921e-08 -8.74935519e-09] [ 1.52136129e-07 2.49047921e-08 8.74935519e-09] [ 3.82021659e-08 2.55194346e-08 3.18908124e-08] [-3.82021659e-08 2.55194346e-08 -3.18908124e-08] [-3.82021659e-08 -2.55194346e-08 -3.18908124e-08] [ 3.82021659e-08 -2.55194346e-08 3.18908124e-08] [-7.45436305e-08 5.69904859e-09 1.21527415e-08] [ 7.45436305e-08 5.69904859e-09 -1.21527415e-08] [ 7.45436305e-08 -5.69904859e-09 -1.21527415e-08] [-7.45436305e-08 -5.69904859e-09 1.21527415e-08] [-8.22380068e-08 6.02273647e-08 3.92781367e-08] [ 8.22380068e-08 6.02273647e-08 -3.92781367e-08] [ 8.22380068e-08 -6.02273647e-08 -3.92781367e-08] [-8.22380068e-08 -6.02273647e-08 3.92781367e-08] [-1.05229043e-07 -8.45938981e-08 2.18786322e-08] [ 1.05229043e-07 -8.45938981e-08 -2.18786322e-08] [ 1.05229043e-07 8.45938981e-08 -2.18786322e-08] [-1.05229043e-07 8.45938981e-08 2.18786322e-08] [ 3.37687659e-08 -2.72482992e-08 1.42616803e-09] [-3.37687659e-08 -2.72482992e-08 -1.42616803e-09] [-3.37687659e-08 2.72482992e-08 -1.42616803e-09] [ 3.37687659e-08 2.72482992e-08 1.42616803e-09] [ 7.51555459e-08 -1.72011158e-07 -6.81099893e-08] [-7.51555459e-08 -1.72011158e-07 6.81099893e-08] [-7.51555459e-08 1.72011158e-07 6.81099893e-08] [ 7.51555459e-08 1.72011158e-07 -6.81099893e-08] [ 2.23382475e-07 -1.96667333e-07 -2.04275807e-07] [-2.23382475e-07 -1.96667333e-07 2.04275807e-07] [-2.23382475e-07 1.96667333e-07 2.04275807e-07] [ 2.23382475e-07 1.96667333e-07 -2.04275807e-07] [ 1.58739652e-07 -4.35780811e-08 -3.49966921e-08] [-1.58739652e-07 -4.35780811e-08 3.49966921e-08] [-1.58739652e-07 4.35780811e-08 3.49966921e-08] [ 1.58739652e-07 4.35780811e-08 -3.49966921e-08]] stress = [-1.23453420e-08 -5.03978143e-10 -1.49026564e-08 3.31223532e-24 -2.33405014e-09 4.56509741e-26] energy per atom = -19.45674861331763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_ad7e_4e, while relaxed is A2B_tI48_88_cef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.