element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 01:32:00 -1229.630877 3.699783 BFGS: 1 01:32:02 -1234.170478 1.855959 BFGS: 2 01:32:04 -1235.886360 1.199254 BFGS: 3 01:32:07 -1237.026969 0.823956 BFGS: 4 01:32:08 -1237.581437 0.553949 BFGS: 5 01:32:11 -1237.646082 0.482247 BFGS: 6 01:32:12 -1237.662686 0.466631 BFGS: 7 01:32:13 -1237.706251 0.442070 BFGS: 8 01:32:14 -1237.758151 0.424005 BFGS: 9 01:32:15 -1237.813225 0.493648 BFGS: 10 01:32:17 -1237.877999 0.548214 BFGS: 11 01:32:18 -1237.937748 0.586038 BFGS: 12 01:32:18 -1237.999770 0.612599 BFGS: 13 01:32:19 -1238.062173 0.630956 BFGS: 14 01:32:20 -1238.125618 0.643057 BFGS: 15 01:32:20 -1238.205650 0.650208 BFGS: 16 01:32:21 -1238.269222 0.653548 BFGS: 17 01:32:21 -1238.332014 0.653545 BFGS: 18 01:32:22 -1238.394914 0.650882 BFGS: 19 01:32:23 -1238.457439 0.645996 BFGS: 20 01:32:23 -1238.519091 0.639265 BFGS: 21 01:32:24 -1238.579693 0.630988 BFGS: 22 01:32:25 -1238.663521 0.621532 BFGS: 23 01:32:26 -1238.722241 0.611070 BFGS: 24 01:32:26 -1238.780241 0.599727 BFGS: 25 01:32:27 -1238.836690 0.587551 BFGS: 26 01:32:27 -1238.892016 0.574645 BFGS: 27 01:32:28 -1238.945696 0.561107 BFGS: 28 01:32:29 -1238.998487 0.547005 BFGS: 29 01:32:29 -1239.049475 0.532405 BFGS: 30 01:32:30 -1239.099004 0.517368 BFGS: 31 01:32:31 -1239.146910 0.501915 BFGS: 32 01:32:31 -1239.193730 0.486076 BFGS: 33 01:32:32 -1239.252397 0.469667 BFGS: 34 01:32:32 -1239.303875 0.453370 BFGS: 35 01:32:33 -1239.345409 0.436777 BFGS: 36 01:32:33 -1239.385958 0.419871 BFGS: 37 01:32:34 -1239.424148 0.402634 BFGS: 38 01:32:34 -1239.460174 0.384989 BFGS: 39 01:32:35 -1239.503494 0.367054 BFGS: 40 01:32:35 -1239.536783 0.348885 BFGS: 41 01:32:36 -1239.568274 0.330412 BFGS: 42 01:32:37 -1239.597831 0.311599 BFGS: 43 01:32:37 -1239.642105 0.292450 BFGS: 44 01:32:37 -1239.668216 0.273150 BFGS: 45 01:32:38 -1239.692273 0.253535 BFGS: 46 01:32:38 -1239.714098 0.233529 BFGS: 47 01:32:39 -1239.734556 0.213111 BFGS: 48 01:32:40 -1239.752888 0.192276 BFGS: 49 01:32:41 -1239.775423 0.170897 BFGS: 50 01:32:41 -1239.790058 0.149300 BFGS: 51 01:32:43 -1239.801963 0.127185 BFGS: 52 01:32:44 -1239.811614 0.104509 BFGS: 53 01:32:45 -1239.819761 0.081159 BFGS: 54 01:32:47 -1239.825233 0.057007 BFGS: 55 01:32:48 -1239.828338 0.031735 BFGS: 56 01:32:48 -1239.829644 0.006453 BFGS: 57 01:32:50 -1239.829587 0.005081 BFGS: 58 01:32:51 -1239.829641 0.000153 BFGS: 59 01:32:52 -1239.829681 0.000046 BFGS: 60 01:32:53 -1239.829673 0.000001 BFGS: 61 01:32:55 -1239.829654 0.000001 BFGS: 62 01:32:57 -1239.829653 0.000000 BFGS: 63 01:32:58 -1239.829665 0.000001 BFGS: 64 01:32:59 -1239.829662 0.000001 BFGS: 65 01:33:00 -1239.829652 0.000000 BFGS: 66 01:33:01 -1239.829667 0.000000 BFGS: 67 01:33:02 -1239.829667 0.000000 BFGS: 68 01:33:03 -1239.829668 0.000000 BFGS: 69 01:33:04 -1239.829667 0.000000 BFGS: 70 01:33:05 -1239.829659 0.000000 BFGS: 71 01:33:07 -1239.829665 0.000000 BFGS: 72 01:33:08 -1239.829666 0.000000 BFGS: 73 01:33:09 -1239.829666 0.000000 BFGS: 74 01:33:10 -1239.829666 0.000000 BFGS: 75 01:33:11 -1239.829666 0.000000 BFGS: 76 01:33:12 -1239.829667 0.000000 BFGS: 77 01:33:13 -1239.829667 0.000000 BFGS: 78 01:33:14 -1239.829659 0.000000 BFGS: 79 01:33:14 -1239.829666 0.000000 BFGS: 80 01:33:15 -1239.829666 0.000000 BFGS: 81 01:33:16 -1239.829666 0.000000 BFGS: 82 01:33:17 -1239.829666 0.000000 BFGS: 83 01:33:18 -1239.829666 0.000000 BFGS: 84 01:33:18 -1239.829667 0.000000 BFGS: 85 01:33:19 -1239.829667 0.000000 BFGS: 86 01:33:20 -1239.829666 0.000000 BFGS: 87 01:33:21 -1239.829659 0.000000 BFGS: 88 01:33:21 -1239.829666 0.000000 BFGS: 89 01:33:22 -1239.829666 0.000000 BFGS: 90 01:33:23 -1239.829666 0.000000 BFGS: 91 01:33:24 -1239.829666 0.000000 BFGS: 92 01:33:25 -1239.829666 0.000000 BFGS: 93 01:33:27 -1239.829667 0.000000 BFGS: 94 01:33:27 -1239.829667 0.000000 BFGS: 95 01:33:28 -1239.829666 0.000000 BFGS: 96 01:33:28 -1239.829659 0.000000 BFGS: 97 01:33:29 -1239.829666 0.000000 BFGS: 98 01:33:30 -1239.829666 0.000000 BFGS: 99 01:33:32 -1239.829666 0.000000 BFGS: 100 01:33:33 -1239.829666 0.000000 BFGS: 101 01:33:34 -1239.829666 0.000000 BFGS: 102 01:33:36 -1239.829667 0.000000 BFGS: 103 01:33:37 -1239.829667 0.000000 BFGS: 104 01:33:38 -1239.829666 0.000000 BFGS: 105 01:33:39 -1239.829659 0.000000 BFGS: 106 01:33:40 -1239.829666 0.000000 BFGS: 107 01:33:41 -1239.829666 0.000000 BFGS: 108 01:33:42 -1239.829666 0.000000 BFGS: 109 01:33:43 -1239.829666 0.000000 BFGS: 110 01:33:43 -1239.829667 0.000000 BFGS: 111 01:33:44 -1239.829666 0.000000 BFGS: 112 01:33:45 -1239.829666 0.000000 BFGS: 113 01:33:46 -1239.829666 0.000000 BFGS: 114 01:33:47 -1239.829659 0.000000 BFGS: 115 01:33:49 -1239.829666 0.000000 BFGS: 116 01:33:50 -1239.829666 0.000000 BFGS: 117 01:33:51 -1239.829666 0.000000 BFGS: 118 01:33:52 -1239.829667 0.000000 BFGS: 119 01:33:52 -1239.829667 0.000000 BFGS: 120 01:33:53 -1239.829666 0.000000 BFGS: 121 01:33:53 -1239.829666 0.000000 BFGS: 122 01:33:54 -1239.829666 0.000000 BFGS: 123 01:33:55 -1239.829659 0.000000 BFGS: 124 01:33:55 -1239.829666 0.000000 BFGS: 125 01:33:56 -1239.829666 0.000000 BFGS: 126 01:33:56 -1239.829667 0.000000 BFGS: 127 01:33:57 -1239.829666 0.000000 BFGS: 128 01:33:58 -1239.829666 0.000000 BFGS: 129 01:34:00 -1239.829666 0.000000 BFGS: 130 01:34:01 -1239.829659 0.000000 BFGS: 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-1239.829659 0.000000 BFGS: 156 01:34:22 -1239.829666 0.000000 BFGS: 157 01:34:22 -1239.829666 0.000000 BFGS: 158 01:34:23 -1239.829667 0.000000 BFGS: 159 01:34:25 -1239.829666 0.000000 BFGS: 160 01:34:26 -1239.829666 0.000000 BFGS: 161 01:34:27 -1239.829666 0.000000 BFGS: 162 01:34:28 -1239.829659 0.000000 BFGS: 163 01:34:29 -1239.829666 0.000000 BFGS: 164 01:34:30 -1239.829666 0.000000 BFGS: 165 01:34:31 -1239.829666 0.000000 BFGS: 166 01:34:32 -1239.829667 0.000000 BFGS: 167 01:34:33 -1239.829667 0.000000 BFGS: 168 01:34:34 -1239.829666 0.000000 BFGS: 169 01:34:35 -1239.829666 0.000000 BFGS: 170 01:34:36 -1239.829659 0.000000 BFGS: 171 01:34:37 -1239.829666 0.000000 BFGS: 172 01:34:38 -1239.829666 0.000000 BFGS: 173 01:34:39 -1239.829666 0.000000 BFGS: 174 01:34:40 -1239.829667 0.000000 BFGS: 175 01:34:40 -1239.829667 0.000000 BFGS: 176 01:34:41 -1239.829666 0.000000 BFGS: 177 01:34:42 -1239.829666 0.000000 BFGS: 178 01:34:43 -1239.829659 0.000000 BFGS: 179 01:34:45 -1239.829666 0.000000 BFGS: 180 01:34:46 -1239.829666 0.000000 BFGS: 181 01:34:47 -1239.829666 0.000000 BFGS: 182 01:34:48 -1239.829667 0.000000 BFGS: 183 01:34:48 -1239.829667 0.000000 BFGS: 184 01:34:49 -1239.829666 0.000000 BFGS: 185 01:34:50 -1239.829666 0.000000 BFGS: 186 01:34:51 -1239.829666 0.000000 BFGS: 187 01:34:53 -1239.829659 0.000000 BFGS: 188 01:34:54 -1239.829666 0.000000 BFGS: 189 01:34:56 -1239.829666 0.000000 BFGS: 190 01:34:57 -1239.829667 0.000000 BFGS: 191 01:34:58 -1239.829666 0.000000 BFGS: 192 01:34:59 -1239.829666 0.000000 BFGS: 193 01:34:59 -1239.829666 0.000000 BFGS: 194 01:35:00 -1239.829659 0.000000 BFGS: 195 01:35:01 -1239.829666 0.000000 BFGS: 196 01:35:01 -1239.829666 0.000000 BFGS: 197 01:35:02 -1239.829666 0.000000 BFGS: 198 01:35:03 -1239.829667 0.000000 BFGS: 199 01:35:03 -1239.829667 0.000000 BFGS: 200 01:35:05 -1239.829666 0.000000 BFGS: 201 01:35:05 -1239.829666 0.000000 BFGS: 202 01:35:06 -1239.829659 0.000000 BFGS: 203 01:35:07 -1239.829666 0.000000 BFGS: 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-1239.829666 0.000000 BFGS: 229 01:35:28 -1239.829666 0.000000 BFGS: 230 01:35:29 -1239.829667 0.000000 BFGS: 231 01:35:31 -1239.829667 0.000000 BFGS: 232 01:35:32 -1239.829666 0.000000 BFGS: 233 01:35:33 -1239.829666 0.000000 BFGS: 234 01:35:34 -1239.829659 0.000000 BFGS: 235 01:35:36 -1239.829666 0.000000 BFGS: 236 01:35:37 -1239.829666 0.000000 BFGS: 237 01:35:37 -1239.829666 0.000000 BFGS: 238 01:35:38 -1239.829667 0.000000 BFGS: 239 01:35:39 -1239.829667 0.000000 BFGS: 240 01:35:40 -1239.829666 0.000000 BFGS: 241 01:35:41 -1239.829666 0.000000 BFGS: 242 01:35:42 -1239.829659 0.000000 BFGS: 243 01:35:43 -1239.829666 0.000000 BFGS: 244 01:35:44 -1239.829666 0.000000 BFGS: 245 01:35:45 -1239.829666 0.000000 BFGS: 246 01:35:45 -1239.829667 0.000000 BFGS: 247 01:35:46 -1239.829667 0.000000 BFGS: 248 01:35:47 -1239.829666 0.000000 BFGS: 249 01:35:47 -1239.829666 0.000000 BFGS: 250 01:35:48 -1239.829666 0.000000 BFGS: 251 01:35:49 -1239.829659 0.000000 BFGS: 252 01:35:50 -1239.829666 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0.000000 BFGS: 9961 03:35:25 -1239.829666 0.000000 BFGS: 9962 03:35:26 -1239.829659 0.000000 BFGS: 9963 03:35:27 -1239.829666 0.000000 BFGS: 9964 03:35:28 -1239.829666 0.000000 BFGS: 9965 03:35:29 -1239.829666 0.000000 BFGS: 9966 03:35:30 -1239.829667 0.000000 BFGS: 9967 03:35:31 -1239.829667 0.000000 BFGS: 9968 03:35:31 -1239.829666 0.000000 BFGS: 9969 03:35:32 -1239.829666 0.000000 BFGS: 9970 03:35:33 -1239.829659 0.000000 BFGS: 9971 03:35:33 -1239.829666 0.000000 BFGS: 9972 03:35:34 -1239.829666 0.000000 BFGS: 9973 03:35:35 -1239.829666 0.000000 BFGS: 9974 03:35:35 -1239.829667 0.000000 BFGS: 9975 03:35:36 -1239.829667 0.000000 BFGS: 9976 03:35:37 -1239.829666 0.000000 BFGS: 9977 03:35:37 -1239.829666 0.000000 BFGS: 9978 03:35:38 -1239.829666 0.000000 BFGS: 9979 03:35:39 -1239.829659 0.000000 BFGS: 9980 03:35:39 -1239.829666 0.000000 BFGS: 9981 03:35:41 -1239.829666 0.000000 BFGS: 9982 03:35:42 -1239.829667 0.000000 BFGS: 9983 03:35:43 -1239.829666 0.000000 BFGS: 9984 03:35:43 -1239.829666 0.000000 BFGS: 9985 03:35:44 -1239.829666 0.000000 BFGS: 9986 03:35:45 -1239.829659 0.000000 BFGS: 9987 03:35:46 -1239.829666 0.000000 BFGS: 9988 03:35:47 -1239.829666 0.000000 BFGS: 9989 03:35:48 -1239.829666 0.000000 BFGS: 9990 03:35:49 -1239.829667 0.000000 BFGS: 9991 03:35:50 -1239.829667 0.000000 BFGS: 9992 03:35:51 -1239.829666 0.000000 BFGS: 9993 03:35:52 -1239.829666 0.000000 BFGS: 9994 03:35:53 -1239.829659 0.000000 BFGS: 9995 03:35:54 -1239.829666 0.000000 BFGS: 9996 03:35:56 -1239.829666 0.000000 BFGS: 9997 03:35:57 -1239.829666 0.000000 BFGS: 9998 03:35:58 -1239.829667 0.000000 BFGS: 9999 03:35:59 -1239.829667 0.000000 BFGS: 10000 03:36:00 -1239.829666 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.3564538065809224e-08 eV/Angstrom Maximum stress component: 5.846442389704839e-10 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', '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 = [[5.14376005e-33 6.36781873e-01 6.36781873e-01] [7.34343548e-32 3.63218127e-01 6.36781873e-01] [0.00000000e+00 6.36781873e-01 3.63218127e-01] [1.11218576e-31 3.63218127e-01 3.63218127e-01] [6.36781873e-01 0.00000000e+00 6.36781873e-01] [6.36781873e-01 7.95227147e-32 3.63218127e-01] [3.63218127e-01 8.24632258e-17 6.36781873e-01] [3.63218127e-01 4.01883000e-32 3.63218127e-01] [6.36781873e-01 6.36781873e-01 1.97507396e-32] [3.63218127e-01 6.36781873e-01 7.40281480e-32] [6.36781873e-01 3.63218127e-01 2.97560485e-32] [3.63218127e-01 3.63218127e-01 8.24632258e-17] [5.00000000e-01 1.36781873e-01 1.36781873e-01] [5.00000000e-01 8.63218127e-01 1.36781873e-01] [5.00000000e-01 1.36781873e-01 8.63218127e-01] [5.00000000e-01 8.63218127e-01 8.63218127e-01] [1.36781873e-01 5.00000000e-01 1.36781873e-01] [1.36781873e-01 5.00000000e-01 8.63218127e-01] [8.63218127e-01 5.00000000e-01 1.36781873e-01] [8.63218127e-01 5.00000000e-01 8.63218127e-01] [1.36781873e-01 1.36781873e-01 5.00000000e-01] [8.63218127e-01 1.36781873e-01 5.00000000e-01] [1.36781873e-01 8.63218127e-01 5.00000000e-01] [8.63218127e-01 8.63218127e-01 5.00000000e-01] [2.50000000e-01 1.65710779e-01 3.34289221e-01] [7.50000000e-01 8.34289221e-01 3.34289221e-01] [7.50000000e-01 1.65710779e-01 6.65710779e-01] [2.50000000e-01 8.34289221e-01 6.65710779e-01] [3.34289221e-01 2.50000000e-01 1.65710779e-01] [3.34289221e-01 7.50000000e-01 8.34289221e-01] [6.65710779e-01 7.50000000e-01 1.65710779e-01] [6.65710779e-01 2.50000000e-01 8.34289221e-01] [1.65710779e-01 3.34289221e-01 2.50000000e-01] [8.34289221e-01 3.34289221e-01 7.50000000e-01] [1.65710779e-01 6.65710779e-01 7.50000000e-01] [8.34289221e-01 6.65710779e-01 2.50000000e-01] [1.65710779e-01 2.50000000e-01 6.65710779e-01] [8.34289221e-01 7.50000000e-01 6.65710779e-01] [1.65710779e-01 7.50000000e-01 3.34289221e-01] [8.34289221e-01 2.50000000e-01 3.34289221e-01] [2.50000000e-01 3.34289221e-01 8.34289221e-01] [7.50000000e-01 3.34289221e-01 1.65710779e-01] [7.50000000e-01 6.65710779e-01 8.34289221e-01] [2.50000000e-01 6.65710779e-01 1.65710779e-01] [3.34289221e-01 1.65710779e-01 7.50000000e-01] [3.34289221e-01 8.34289221e-01 2.50000000e-01] [6.65710779e-01 1.65710779e-01 2.50000000e-01] [6.65710779e-01 8.34289221e-01 7.50000000e-01] [2.50000000e-01 6.22368865e-01 8.77631135e-01] [7.50000000e-01 3.77631135e-01 8.77631135e-01] [7.50000000e-01 6.22368865e-01 1.22368865e-01] [2.50000000e-01 3.77631135e-01 1.22368865e-01] [8.77631135e-01 2.50000000e-01 6.22368865e-01] [8.77631135e-01 7.50000000e-01 3.77631135e-01] [1.22368865e-01 7.50000000e-01 6.22368865e-01] [1.22368865e-01 2.50000000e-01 3.77631135e-01] [6.22368865e-01 8.77631135e-01 2.50000000e-01] [3.77631135e-01 8.77631135e-01 7.50000000e-01] [6.22368865e-01 1.22368865e-01 7.50000000e-01] [3.77631135e-01 1.22368865e-01 2.50000000e-01] [6.22368865e-01 2.50000000e-01 1.22368865e-01] [3.77631135e-01 7.50000000e-01 1.22368865e-01] [6.22368865e-01 7.50000000e-01 8.77631135e-01] [3.77631135e-01 2.50000000e-01 8.77631135e-01] [2.50000000e-01 8.77631135e-01 3.77631135e-01] [7.50000000e-01 8.77631135e-01 6.22368865e-01] [7.50000000e-01 1.22368865e-01 3.77631135e-01] [2.50000000e-01 1.22368865e-01 6.22368865e-01] [8.77631135e-01 6.22368865e-01 7.50000000e-01] [8.77631135e-01 3.77631135e-01 2.50000000e-01] [1.22368865e-01 6.22368865e-01 2.50000000e-01] [1.22368865e-01 3.77631135e-01 7.50000000e-01]] cellpar = Cell([[10.375254308401754, -7.649852557946507e-31, -3.3475934959375504e-31], [1.306664160848791e-32, 10.375254308401754, 2.787916320462896e-18], [5.704366439447146e-31, 2.7879163204607215e-18, 10.375254308401754]]) forces = [[ 6.54770600e-29 -4.35645381e-08 -4.35645381e-08] [ 2.18256867e-29 4.35645381e-08 -4.35645381e-08] [ 4.36513734e-29 -4.35645381e-08 4.35645381e-08] [ 4.36513734e-29 4.35645381e-08 4.35645381e-08] [-4.35645381e-08 -1.17061503e-26 -4.35645381e-08] [-4.35645381e-08 1.16624990e-26 4.35645381e-08] [ 4.35645381e-08 -1.17279760e-26 -4.35645381e-08] [ 4.35645381e-08 1.16843246e-26 4.35645381e-08] [-4.35645381e-08 -4.35645381e-08 -1.16843246e-26] [ 4.35645381e-08 -4.35645381e-08 -1.17061503e-26] [-4.35645381e-08 4.35645381e-08 1.17061503e-26] [ 4.35645381e-08 4.35645381e-08 1.16952375e-26] [ 6.00206384e-29 -4.35645381e-08 -4.35645381e-08] [ 2.54064634e-29 4.35645381e-08 -4.35645381e-08] [ 5.09834400e-29 -4.35645381e-08 4.35645381e-08] [ 2.72821084e-29 4.35645381e-08 4.35645381e-08] [-4.35645381e-08 -1.17008644e-26 -4.35645381e-08] [-4.35645381e-08 1.16570425e-26 4.35645381e-08] [ 4.35645381e-08 -1.17279760e-26 -4.35645381e-08] [ 4.35645381e-08 1.16711951e-26 4.35645381e-08] [-4.35645381e-08 -4.35645381e-08 -1.16788682e-26] [ 4.35645381e-08 -4.35645381e-08 -1.17112657e-26] [-4.35645381e-08 4.35645381e-08 1.17039337e-26] [ 4.35645381e-08 4.35645381e-08 1.16952375e-26] [-1.55624060e-21 3.60449332e-09 -3.60449332e-09] [-3.11248121e-21 -3.60449332e-09 -3.60449332e-09] [ 4.57717825e-22 3.60449332e-09 3.60449332e-09] [-5.49261390e-22 -3.60449332e-09 3.60449332e-09] [-3.60449332e-09 -4.30254658e-21 3.60449332e-09] [-3.60449332e-09 7.32347551e-22 -3.60449332e-09] [ 3.60449332e-09 -1.37315251e-21 3.60449332e-09] [ 3.60449332e-09 3.66173291e-22 -3.60449332e-09] [ 3.60449332e-09 -3.60449332e-09 3.02093667e-21] [-3.60449332e-09 -3.60449332e-09 -1.64778514e-21] [ 3.60449332e-09 3.60449332e-09 -4.30254658e-21] [-3.60449332e-09 3.60449332e-09 2.74631663e-22] [ 3.60449332e-09 -3.29556737e-21 3.60449332e-09] [-3.60449332e-09 2.38013366e-21 3.60449332e-09] [ 3.60449332e-09 -2.10550296e-21 -3.60449332e-09] [-3.60449332e-09 -2.83785148e-21 -3.60449332e-09] [-1.19006634e-21 -3.60449332e-09 -3.60449332e-09] [-2.74630695e-21 -3.60449332e-09 3.60449332e-09] [-1.28160991e-21 3.60449332e-09 -3.60449332e-09] [ 1.28160991e-21 3.60449332e-09 3.60449332e-09] [-3.60449332e-09 3.60449332e-09 2.74630792e-21] [-3.60449332e-09 -3.60449332e-09 4.57716856e-22] [ 3.60449332e-09 3.60449332e-09 1.83087227e-21] [ 3.60449332e-09 -3.60449332e-09 -5.95033269e-21] [-2.19704556e-21 2.53378936e-09 -2.53378936e-09] [-1.83087130e-21 -2.53378936e-09 -2.53378936e-09] [ 1.28160991e-21 2.53378936e-09 2.53378936e-09] [ 1.28160991e-21 -2.53378936e-09 2.53378936e-09] [-2.53378936e-09 1.64778485e-21 2.53378936e-09] [-2.53378936e-09 7.32347839e-22 -2.53378936e-09] [ 2.53378936e-09 9.15436330e-22 2.53378936e-09] [ 2.53378936e-09 -1.64778485e-21 -2.53378936e-09] [ 2.53378936e-09 -2.53378936e-09 4.21100331e-21] [-2.53378936e-09 -2.53378936e-09 1.09852210e-21] [ 2.53378936e-09 2.53378936e-09 -2.38013201e-21] [-2.53378936e-09 2.53378936e-09 3.84483041e-21] [ 2.53378936e-09 5.49261458e-21 2.53378936e-09] [-2.53378936e-09 -6.40804887e-21 2.53378936e-09] [ 2.53378936e-09 -4.76026606e-21 -2.53378936e-09] [-2.53378936e-09 4.39409044e-21 -2.53378936e-09] [ 2.19704556e-21 -2.53378936e-09 -2.53378936e-09] [ 1.83087130e-22 -2.53378936e-09 2.53378936e-09] [ 9.15435650e-22 2.53378936e-09 -2.53378936e-09] [-5.49261390e-22 2.53378936e-09 2.53378936e-09] [-2.53378936e-09 2.53378936e-09 1.28161059e-21] [-2.53378936e-09 -2.53378936e-09 -5.49261458e-21] [ 2.53378936e-09 2.53378936e-09 -4.76026470e-21] [ 2.53378936e-09 -2.53378936e-09 3.11248053e-21]] stress = [5.84644239e-10 5.84644239e-10 5.84644239e-10 4.49047237e-26 3.05345617e-34 4.55170268e-50] energy per atom = -17.219856479033037 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0