element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 17:00:57 -323.235224 1.502822 BFGS: 1 17:00:57 -323.525059 0.871484 BFGS: 2 17:00:57 -323.675988 0.344618 BFGS: 3 17:00:57 -323.691698 0.222253 BFGS: 4 17:00:57 -323.695810 0.198344 BFGS: 5 17:00:57 -323.700266 0.190120 BFGS: 6 17:00:58 -323.706995 0.180065 BFGS: 7 17:00:58 -323.713121 0.154461 BFGS: 8 17:00:58 -323.716773 0.120663 BFGS: 9 17:00:58 -323.720489 0.106267 BFGS: 10 17:00:58 -323.725899 0.167635 BFGS: 11 17:00:58 -323.735201 0.238274 BFGS: 12 17:00:58 -323.744322 0.200749 BFGS: 13 17:00:58 -323.747627 0.201571 BFGS: 14 17:00:58 -323.749533 0.196125 BFGS: 15 17:00:59 -323.751865 0.185125 BFGS: 16 17:00:59 -323.756288 0.165626 BFGS: 17 17:00:59 -323.765551 0.235281 BFGS: 18 17:00:59 -323.771451 0.266160 BFGS: 19 17:00:59 -323.778769 0.275097 BFGS: 20 17:01:00 -323.784992 0.269861 BFGS: 21 17:01:00 -323.790773 0.254685 BFGS: 22 17:01:00 -323.796151 0.232273 BFGS: 23 17:01:01 -323.804489 0.204668 BFGS: 24 17:01:01 -323.810895 0.173578 BFGS: 25 17:01:01 -323.814484 0.139472 BFGS: 26 17:01:02 -323.818625 0.102018 BFGS: 27 17:01:02 -323.821267 0.062348 BFGS: 28 17:01:03 -323.822141 0.032069 BFGS: 29 17:01:03 -323.822435 0.033656 BFGS: 30 17:01:03 -323.822350 0.034063 BFGS: 31 17:01:03 -323.822566 0.035113 BFGS: 32 17:01:03 -323.822888 0.045810 BFGS: 33 17:01:04 -323.823379 0.056804 BFGS: 34 17:01:04 -323.823963 0.045663 BFGS: 35 17:01:04 -323.824236 0.025032 BFGS: 36 17:01:05 -323.824337 0.008792 BFGS: 37 17:01:05 -323.824371 0.005107 BFGS: 38 17:01:05 -323.824487 0.003069 BFGS: 39 17:01:06 -323.824493 0.000811 BFGS: 40 17:01:06 -323.824375 0.000139 BFGS: 41 17:01:06 -323.824383 0.000067 BFGS: 42 17:01:06 -323.824381 0.000015 BFGS: 43 17:01:07 -323.824389 0.000002 BFGS: 44 17:01:07 -323.824384 0.000000 BFGS: 45 17:01:07 -323.824382 0.000000 BFGS: 46 17:01:07 -323.824383 0.000000 BFGS: 47 17:01:07 -323.824382 0.000000 BFGS: 48 17:01:07 -323.824382 0.000000 BFGS: 49 17:01:07 -323.824383 0.000000 BFGS: 50 17:01:07 -323.824381 0.000000 BFGS: 51 17:01:07 -323.824382 0.000001 BFGS: 52 17:01:08 -323.824383 0.000000 BFGS: 53 17:01:08 -323.824380 0.000000 BFGS: 54 17:01:09 -323.824384 0.000000 BFGS: 55 17:01:09 -323.824384 0.000000 BFGS: 56 17:01:09 -323.824385 0.000000 BFGS: 57 17:01:10 -323.824381 0.000000 BFGS: 58 17:01:10 -323.824384 0.000001 BFGS: 59 17:01:11 -323.824383 0.000000 BFGS: 60 17:01:11 -323.824381 0.000000 BFGS: 61 17:01:12 -323.824381 0.000000 BFGS: 62 17:01:12 -323.824384 0.000000 BFGS: 63 17:01:13 -323.824383 0.000000 BFGS: 64 17:01:14 -323.824384 0.000000 BFGS: 65 17:01:14 -323.824381 0.000000 BFGS: 66 17:01:14 -323.824536 0.000218 BFGS: 67 17:01:14 -323.824381 0.000153 BFGS: 68 17:01:14 -323.824387 0.000087 BFGS: 69 17:01:15 -323.824380 0.000008 BFGS: 70 17:01:15 -323.824383 0.000006 BFGS: 71 17:01:15 -323.824386 0.000003 BFGS: 72 17:01:15 -323.824386 0.000002 BFGS: 73 17:01:15 -323.824382 0.000001 BFGS: 74 17:01:15 -323.824383 0.000001 BFGS: 75 17:01:16 -323.824383 0.000001 BFGS: 76 17:01:16 -323.824385 0.000000 BFGS: 77 17:01:16 -323.824384 0.000000 BFGS: 78 17:01:16 -323.824381 0.000000 BFGS: 79 17:01:16 -323.824383 0.000000 BFGS: 80 17:01:16 -323.824534 0.000219 BFGS: 81 17:01:16 -323.824387 0.000011 BFGS: 82 17:01:16 -323.824384 0.000000 BFGS: 83 17:01:17 -323.824384 0.000000 BFGS: 84 17:01:17 -323.824382 0.000000 BFGS: 85 17:01:17 -323.824535 0.000219 BFGS: 86 17:01:17 -323.824386 0.000000 BFGS: 87 17:01:17 -323.824381 0.000000 BFGS: 88 17:01:17 -323.824381 0.000000 BFGS: 89 17:01:17 -323.824383 0.000000 BFGS: 90 17:01:17 -323.824382 0.000000 BFGS: 91 17:01:17 -323.824383 0.000000 BFGS: 92 17:01:18 -323.824381 0.000000 BFGS: 93 17:01:18 -323.824383 0.000000 BFGS: 94 17:01:18 -323.824381 0.000000 BFGS: 95 17:01:19 -323.824383 0.000000 BFGS: 96 17:01:19 -323.824382 0.000000 BFGS: 97 17:01:19 -323.824383 0.000000 BFGS: 98 17:01:19 -323.824381 0.000000 BFGS: 99 17:01:20 -323.824384 0.000000 BFGS: 100 17:01:20 -323.824382 0.000000 BFGS: 101 17:01:21 -323.824381 0.000000 BFGS: 102 17:01:21 -323.824383 0.000000 BFGS: 103 17:01:21 -323.824383 0.000000 BFGS: 104 17:01:22 -323.824383 0.000000 BFGS: 105 17:01:22 -323.824381 0.000000 BFGS: 106 17:01:22 -323.824383 0.000000 BFGS: 107 17:01:22 -323.824383 0.000000 BFGS: 108 17:01:23 -323.824383 0.000000 BFGS: 109 17:01:23 -323.824381 0.000000 BFGS: 110 17:01:23 -323.824383 0.000000 BFGS: 111 17:01:23 -323.824383 0.000000 BFGS: 112 17:01:24 -323.824383 0.000000 BFGS: 113 17:01:24 -323.824381 0.000000 BFGS: 114 17:01:24 -323.824382 0.000000 BFGS: 115 17:01:24 -323.824381 0.000000 BFGS: 116 17:01:24 -323.824384 0.000000 BFGS: 117 17:01:24 -323.824383 0.000000 BFGS: 118 17:01:25 -323.824535 0.000218 BFGS: 119 17:01:25 -323.824382 0.000001 BFGS: 120 17:01:25 -323.824383 0.000000 BFGS: 121 17:01:26 -323.824382 0.000000 BFGS: 122 17:01:26 -323.824383 0.000000 BFGS: 123 17:01:27 -323.824381 0.000000 BFGS: 124 17:01:27 -323.824383 0.000000 BFGS: 125 17:01:27 -323.824383 0.000000 BFGS: 126 17:01:28 -323.824381 0.000000 BFGS: 127 17:01:29 -323.824384 0.000000 BFGS: 128 17:01:29 -323.824383 0.000000 BFGS: 129 17:01:29 -323.824382 0.000000 BFGS: 130 17:01:30 -323.824535 0.000219 BFGS: 131 17:01:30 -323.824383 0.000002 BFGS: 132 17:01:31 -323.824533 0.000219 BFGS: 133 17:01:31 -323.824382 0.000000 BFGS: 134 17:01:31 -323.824382 0.000001 BFGS: 135 17:01:32 -323.824383 0.000000 BFGS: 136 17:01:33 -323.824382 0.000000 BFGS: 137 17:01:34 -323.824383 0.000000 BFGS: 138 17:01:34 -323.824383 0.000000 BFGS: 139 17:01:35 -323.824383 0.000000 BFGS: 140 17:01:35 -323.824383 0.000000 BFGS: 141 17:01:35 -323.824381 0.000000 BFGS: 142 17:01:35 -323.824383 0.000000 BFGS: 143 17:01:36 -323.824383 0.000000 BFGS: 144 17:01:36 -323.824383 0.000000 BFGS: 145 17:01:36 -323.824383 0.000000 BFGS: 146 17:01:37 -323.824381 0.000000 BFGS: 147 17:01:37 -323.824535 0.000219 BFGS: 148 17:01:38 -323.824383 0.000000 BFGS: 149 17:01:38 -323.824383 0.000000 BFGS: 150 17:01:38 -323.824383 0.000000 BFGS: 151 17:01:39 -323.824381 0.000000 BFGS: 152 17:01:39 -323.824383 0.000000 BFGS: 153 17:01:39 -323.824383 0.000000 BFGS: 154 17:01:39 -323.824383 0.000000 BFGS: 155 17:01:39 -323.824383 0.000000 BFGS: 156 17:01:40 -323.824381 0.000000 BFGS: 157 17:01:40 -323.824383 0.000000 BFGS: 158 17:01:40 -323.824383 0.000000 BFGS: 159 17:01:41 -323.824383 0.000000 BFGS: 160 17:01:41 -323.824383 0.000000 BFGS: 161 17:01:41 -323.824381 0.000000 BFGS: 162 17:01:41 -323.824383 0.000000 BFGS: 163 17:01:41 -323.824535 0.000219 BFGS: 164 17:01:42 -323.824535 0.000219 BFGS: 165 17:01:42 -323.824383 0.000000 BFGS: 166 17:01:42 -323.824381 0.000000 BFGS: 167 17:01:42 -323.824383 0.000000 BFGS: 168 17:01:42 -323.824383 0.000000 BFGS: 169 17:01:42 -323.824535 0.000219 BFGS: 170 17:01:42 -323.824383 0.000000 BFGS: 171 17:01:43 -323.824381 0.000000 BFGS: 172 17:01:43 -323.824383 0.000000 BFGS: 173 17:01:43 -323.824383 0.000000 BFGS: 174 17:01:43 -323.824383 0.000000 BFGS: 175 17:01:44 -323.824383 0.000000 BFGS: 176 17:01:44 -323.824381 0.000000 BFGS: 177 17:01:44 -323.824383 0.000000 BFGS: 178 17:01:44 -323.824383 0.000000 BFGS: 179 17:01:44 -323.824383 0.000000 BFGS: 180 17:01:44 -323.824535 0.000219 BFGS: 181 17:01:45 -323.824383 0.000000 BFGS: 182 17:01:45 -323.824381 0.000000 BFGS: 183 17:01:45 -323.824383 0.000000 BFGS: 184 17:01:45 -323.824383 0.000000 BFGS: 185 17:01:45 -323.824383 0.000000 BFGS: 186 17:01:46 -323.824383 0.000000 BFGS: 187 17:01:46 -323.824381 0.000000 BFGS: 188 17:01:46 -323.824383 0.000000 BFGS: 189 17:01:46 -323.824535 0.000218 BFGS: 190 17:01:46 -323.824383 0.000000 BFGS: 191 17:01:46 -323.824383 0.000000 BFGS: 192 17:01:46 -323.824383 0.000000 BFGS: 193 17:01:46 -323.824381 0.000000 BFGS: 194 17:01:46 -323.824383 0.000000 BFGS: 195 17:01:46 -323.824383 0.000000 BFGS: 196 17:01:46 -323.824383 0.000000 BFGS: 197 17:01:46 -323.824383 0.000000 BFGS: 198 17:01:47 -323.824381 0.000000 BFGS: 199 17:01:47 -323.824383 0.000000 BFGS: 200 17:01:47 -323.824383 0.000000 BFGS: 201 17:01:47 -323.824383 0.000000 BFGS: 202 17:01:47 -323.824383 0.000000 BFGS: 203 17:01:47 -323.824381 0.000000 BFGS: 204 17:01:47 -323.824383 0.000000 BFGS: 205 17:01:47 -323.824383 0.000000 BFGS: 206 17:01:47 -323.824535 0.000218 BFGS: 207 17:01:48 -323.824383 0.000000 BFGS: 208 17:01:48 -323.824381 0.000000 BFGS: 209 17:01:48 -323.824383 0.000000 BFGS: 210 17:01:48 -323.824383 0.000000 BFGS: 211 17:01:48 -323.824383 0.000000 BFGS: 212 17:01:48 -323.824383 0.000000 BFGS: 213 17:01:49 -323.824381 0.000000 BFGS: 214 17:01:49 -323.824383 0.000000 BFGS: 215 17:01:49 -323.824383 0.000000 BFGS: 216 17:01:49 -323.824383 0.000000 BFGS: 217 17:01:49 -323.824383 0.000000 BFGS: 218 17:01:49 -323.824381 0.000000 BFGS: 219 17:01:49 -323.824383 0.000000 BFGS: 220 17:01:50 -323.824383 0.000000 BFGS: 221 17:01:50 -323.824383 0.000000 BFGS: 222 17:01:50 -323.824383 0.000000 BFGS: 223 17:01:50 -323.824381 0.000000 BFGS: 224 17:01:50 -323.824383 0.000000 BFGS: 225 17:01:50 -323.824535 0.000218 BFGS: 226 17:01:50 -323.824383 0.000000 BFGS: 227 17:01:50 -323.824383 0.000000 BFGS: 228 17:01:50 -323.824383 0.000000 BFGS: 229 17:01:50 -323.824381 0.000000 BFGS: 230 17:01:50 -323.824383 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-323.824382 0.000001 BFGS: 9912 17:06:14 -323.824381 0.000001 BFGS: 9913 17:06:14 -323.824382 0.000001 BFGS: 9914 17:06:14 -323.824381 0.000001 BFGS: 9915 17:06:14 -323.824382 0.000001 BFGS: 9916 17:06:14 -323.824381 0.000001 BFGS: 9917 17:06:14 -323.824381 0.000001 BFGS: 9918 17:06:14 -323.824382 0.000001 BFGS: 9919 17:06:14 -323.824381 0.000001 BFGS: 9920 17:06:14 -323.824382 0.000001 BFGS: 9921 17:06:15 -323.824381 0.000001 BFGS: 9922 17:06:15 -323.824382 0.000001 BFGS: 9923 17:06:15 -323.824381 0.000001 BFGS: 9924 17:06:15 -323.824381 0.000001 BFGS: 9925 17:06:15 -323.824382 0.000001 BFGS: 9926 17:06:15 -323.824381 0.000001 BFGS: 9927 17:06:15 -323.824382 0.000001 BFGS: 9928 17:06:15 -323.824381 0.000001 BFGS: 9929 17:06:15 -323.824382 0.000001 BFGS: 9930 17:06:15 -323.824381 0.000001 BFGS: 9931 17:06:15 -323.824381 0.000001 BFGS: 9932 17:06:15 -323.824382 0.000001 BFGS: 9933 17:06:15 -323.824381 0.000001 BFGS: 9934 17:06:15 -323.824382 0.000001 BFGS: 9935 17:06:15 -323.824381 0.000001 BFGS: 9936 17:06:15 -323.824382 0.000001 BFGS: 9937 17:06:15 -323.824381 0.000001 BFGS: 9938 17:06:15 -323.824381 0.000001 BFGS: 9939 17:06:15 -323.824534 0.000218 BFGS: 9940 17:06:15 -323.824381 0.000001 BFGS: 9941 17:06:15 -323.824381 0.000001 BFGS: 9942 17:06:15 -323.824382 0.000001 BFGS: 9943 17:06:15 -323.824381 0.000001 BFGS: 9944 17:06:15 -323.824382 0.000001 BFGS: 9945 17:06:15 -323.824381 0.000001 BFGS: 9946 17:06:15 -323.824381 0.000001 BFGS: 9947 17:06:15 -323.824382 0.000001 BFGS: 9948 17:06:15 -323.824381 0.000001 BFGS: 9949 17:06:15 -323.824534 0.000218 BFGS: 9950 17:06:15 -323.824381 0.000001 BFGS: 9951 17:06:15 -323.824381 0.000001 BFGS: 9952 17:06:15 -323.824382 0.000001 BFGS: 9953 17:06:15 -323.824381 0.000001 BFGS: 9954 17:06:15 -323.824381 0.000001 BFGS: 9955 17:06:15 -323.824382 0.000001 BFGS: 9956 17:06:15 -323.824381 0.000001 BFGS: 9957 17:06:15 -323.824382 0.000001 BFGS: 9958 17:06:15 -323.824381 0.000001 BFGS: 9959 17:06:15 -323.824382 0.000001 BFGS: 9960 17:06:15 -323.824381 0.000001 BFGS: 9961 17:06:15 -323.824382 0.000001 BFGS: 9962 17:06:15 -323.824381 0.000001 BFGS: 9963 17:06:15 -323.824381 0.000001 BFGS: 9964 17:06:15 -323.824382 0.000001 BFGS: 9965 17:06:15 -323.824381 0.000001 BFGS: 9966 17:06:15 -323.824382 0.000001 BFGS: 9967 17:06:15 -323.824381 0.000001 BFGS: 9968 17:06:15 -323.824382 0.000001 BFGS: 9969 17:06:16 -323.824381 0.000001 BFGS: 9970 17:06:16 -323.824381 0.000001 BFGS: 9971 17:06:16 -323.824382 0.000001 BFGS: 9972 17:06:16 -323.824381 0.000001 BFGS: 9973 17:06:16 -323.824382 0.000001 BFGS: 9974 17:06:16 -323.824381 0.000001 BFGS: 9975 17:06:16 -323.824382 0.000001 BFGS: 9976 17:06:16 -323.824381 0.000001 BFGS: 9977 17:06:16 -323.824381 0.000001 BFGS: 9978 17:06:16 -323.824382 0.000001 BFGS: 9979 17:06:16 -323.824381 0.000001 BFGS: 9980 17:06:16 -323.824534 0.000218 BFGS: 9981 17:06:16 -323.824381 0.000001 BFGS: 9982 17:06:16 -323.824381 0.000001 BFGS: 9983 17:06:16 -323.824382 0.000001 BFGS: 9984 17:06:16 -323.824381 0.000001 BFGS: 9985 17:06:16 -323.824382 0.000001 BFGS: 9986 17:06:16 -323.824381 0.000001 BFGS: 9987 17:06:16 -323.824381 0.000001 BFGS: 9988 17:06:16 -323.824382 0.000001 BFGS: 9989 17:06:16 -323.824533 0.000218 BFGS: 9990 17:06:16 -323.824533 0.000218 BFGS: 9991 17:06:16 -323.824381 0.000001 BFGS: 9992 17:06:16 -323.824381 0.000001 BFGS: 9993 17:06:16 -323.824382 0.000001 BFGS: 9994 17:06:16 -323.824381 0.000001 BFGS: 9995 17:06:16 -323.824382 0.000001 BFGS: 9996 17:06:16 -323.824381 0.000001 BFGS: 9997 17:06:16 -323.824382 0.000001 BFGS: 9998 17:06:16 -323.824381 0.000001 BFGS: 9999 17:06:16 -323.824382 0.000001 BFGS: 10000 17:06:16 -323.824381 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.828168440828003e-07 eV/Angstrom Maximum stress component: 1.1732708026035415e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.84866407e-01 5.42033752e-37 0.00000000e+00] [7.15133593e-01 5.72976282e-37 1.94636633e-36] [2.15133593e-01 5.00000000e-01 5.00000000e-01] [7.84866407e-01 5.00000000e-01 5.00000000e-01] [1.59887336e-01 3.03727581e-36 5.00000000e-01] [8.40112664e-01 1.70216958e-36 5.00000000e-01] [3.40112664e-01 5.00000000e-01 1.88272623e-36] [6.59887336e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.28526468e-01 0.00000000e+00] [0.00000000e+00 8.71473532e-01 0.00000000e+00] [5.00000000e-01 3.71473532e-01 5.00000000e-01] [5.00000000e-01 6.28526468e-01 5.00000000e-01] [1.68915894e-01 9.84310629e-02 2.07556069e-01] [8.31084106e-01 9.01568937e-01 2.07556069e-01] [8.31084106e-01 9.84310629e-02 7.92443931e-01] [1.68915894e-01 9.01568937e-01 7.92443931e-01] [3.31084106e-01 4.01568937e-01 2.92443931e-01] [6.68915894e-01 5.98431063e-01 2.92443931e-01] [6.68915894e-01 4.01568937e-01 7.07556069e-01] [3.31084106e-01 5.98431063e-01 7.07556069e-01]] cellpar = Cell([7.933572238838218, 9.593644407378203, 4.58261308041273]) forces = [[-2.50339399e-29 0.00000000e+00 0.00000000e+00] [-6.25848498e-30 -2.27041530e-29 1.80752215e-29] [ 2.50339399e-29 0.00000000e+00 0.00000000e+00] [ 5.47617436e-30 -2.27041530e-29 -1.80752215e-29] [-4.57163490e-08 -1.51361020e-29 -7.23008861e-30] [ 4.57163490e-08 0.00000000e+00 0.00000000e+00] [ 4.57163490e-08 1.51361020e-29 7.23008861e-30] [-4.57163490e-08 0.00000000e+00 0.00000000e+00] [-8.34072798e-09 0.00000000e+00 0.00000000e+00] [ 8.34072798e-09 -2.83801913e-30 0.00000000e+00] [ 8.34072798e-09 1.89201275e-30 0.00000000e+00] [-8.34072798e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -4.05889681e-07 0.00000000e+00] [ 0.00000000e+00 4.05889681e-07 0.00000000e+00] [ 0.00000000e+00 4.05889681e-07 0.00000000e+00] [ 0.00000000e+00 -4.05889681e-07 0.00000000e+00] [-2.50222691e-08 5.82816844e-07 -1.89142775e-08] [ 2.50222691e-08 -5.82816844e-07 -1.89142775e-08] [ 2.50222691e-08 5.82816844e-07 1.89142775e-08] [-2.50222691e-08 -5.82816844e-07 1.89142775e-08] [ 2.50222691e-08 -5.82816844e-07 1.89142775e-08] [-2.50222691e-08 5.82816844e-07 1.89142775e-08] [-2.50222691e-08 -5.82816844e-07 -1.89142775e-08] [ 2.50222691e-08 5.82816844e-07 -1.89142775e-08]] stress = [-1.29381638e-09 1.17327080e-08 -3.62663000e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.492682529721753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0