element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP24_14_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7091', '0.5697374', '1.1502566', '123.9617', '0.78925885', '0.16497316', '0.80836652', '0.71822615', '0.35196431', '0.015322671', '0.48040729', '0.022269355', '0.78712093', '0.058219038', '0.28639823', '0.76661534', '0.62681973', '0.26484179', '0.82970055', '0.87580824', '0.10026463', '0.7043275'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17252581 0.16497316 0.98089233] [0.68758081 0.35196431 0.70290348] [0.90616543 0.02226936 0.69328636] [0.52498836 0.28639823 0.2916037 ] [0.96741863 0.26484179 0.79711918] [0.46715324 0.10026463 0.17148074]] spacegroup = 14 cell = [[8.8728, 0, 0], [0, 4.9619, 0], [-11.928153840214, 0, 8.155548789272]] ========================================= Step Time Energy fmax BFGS: 0 18:24:13 -464.538295 1.372910 BFGS: 1 18:24:13 -464.853096 1.059195 BFGS: 2 18:24:14 -465.247015 0.332188 BFGS: 3 18:24:14 -465.276615 0.200568 BFGS: 4 18:24:14 -465.288166 0.170712 BFGS: 5 18:24:14 -465.293197 0.149848 BFGS: 6 18:24:14 -465.296131 0.146633 BFGS: 7 18:24:15 -465.302275 0.138426 BFGS: 8 18:24:15 -465.310100 0.142553 BFGS: 9 18:24:15 -465.320886 0.164910 BFGS: 10 18:24:15 -465.330890 0.141065 BFGS: 11 18:24:15 -465.338150 0.140184 BFGS: 12 18:24:16 -465.345867 0.170686 BFGS: 13 18:24:16 -465.358474 0.207335 BFGS: 14 18:24:16 -465.375350 0.261448 BFGS: 15 18:24:16 -465.390297 0.288850 BFGS: 16 18:24:16 -465.403905 0.299744 BFGS: 17 18:24:17 -465.424279 0.299999 BFGS: 18 18:24:17 -465.440750 0.293467 BFGS: 19 18:24:18 -465.455690 0.281798 BFGS: 20 18:24:18 -465.469734 0.266146 BFGS: 21 18:24:18 -465.483081 0.246849 BFGS: 22 18:24:18 -465.496414 0.224874 BFGS: 23 18:24:19 -465.510755 0.226183 BFGS: 24 18:24:19 -465.521676 0.252042 BFGS: 25 18:24:19 -465.532078 0.274338 BFGS: 26 18:24:20 -465.539493 0.278655 BFGS: 27 18:24:20 -465.549084 0.266185 BFGS: 28 18:24:20 -465.561201 0.238699 BFGS: 29 18:24:20 -465.578832 0.265386 BFGS: 30 18:24:21 -465.594526 0.275665 BFGS: 31 18:24:21 -465.611753 0.255275 BFGS: 32 18:24:21 -465.626538 0.216386 BFGS: 33 18:24:21 -465.640286 0.183266 BFGS: 34 18:24:21 -465.652164 0.149766 BFGS: 35 18:24:21 -465.660466 0.107035 BFGS: 36 18:24:21 -465.665072 0.095778 BFGS: 37 18:24:21 -465.667811 0.090385 BFGS: 38 18:24:21 -465.671983 0.102990 BFGS: 39 18:24:21 -465.676805 0.105001 BFGS: 40 18:24:22 -465.681365 0.114419 BFGS: 41 18:24:22 -465.686788 0.137746 BFGS: 42 18:24:23 -465.693002 0.163286 BFGS: 43 18:24:23 -465.699710 0.164000 BFGS: 44 18:24:23 -465.705895 0.141463 BFGS: 45 18:24:23 -465.712637 0.096942 BFGS: 46 18:24:23 -465.717658 0.082505 BFGS: 47 18:24:24 -465.719738 0.082500 BFGS: 48 18:24:24 -465.721035 0.071542 BFGS: 49 18:24:24 -465.723242 0.070205 BFGS: 50 18:24:24 -465.724920 0.068684 BFGS: 51 18:24:25 -465.726816 0.064501 BFGS: 52 18:24:25 -465.729207 0.062183 BFGS: 53 18:24:26 -465.729879 0.060278 BFGS: 54 18:24:26 -465.732361 0.062719 BFGS: 55 18:24:26 -465.733453 0.054043 BFGS: 56 18:24:26 -465.735334 0.054232 BFGS: 57 18:24:26 -465.736291 0.060826 BFGS: 58 18:24:27 -465.737157 0.063571 BFGS: 59 18:24:27 -465.741154 0.069501 BFGS: 60 18:24:27 -465.744473 0.088303 BFGS: 61 18:24:28 -465.749043 0.089477 BFGS: 62 18:24:29 -465.752938 0.074762 BFGS: 63 18:24:29 -465.755510 0.042844 BFGS: 64 18:24:30 -465.755993 0.027344 BFGS: 65 18:24:30 -465.756178 0.020649 BFGS: 66 18:24:31 -465.756261 0.021018 BFGS: 67 18:24:31 -465.756311 0.020798 BFGS: 68 18:24:32 -465.756359 0.020394 BFGS: 69 18:24:34 -465.755881 0.019404 BFGS: 70 18:24:34 -465.755532 0.023717 BFGS: 71 18:24:35 -465.755124 0.029774 BFGS: 72 18:24:35 -465.754278 0.030750 BFGS: 73 18:24:35 -465.755285 0.018566 BFGS: 74 18:24:35 -465.756609 0.012511 BFGS: 75 18:24:35 -465.757347 0.011075 BFGS: 76 18:24:35 -465.757387 0.009588 BFGS: 77 18:24:35 -465.757465 0.010657 BFGS: 78 18:24:35 -465.757677 0.014251 BFGS: 79 18:24:35 -465.757992 0.018674 BFGS: 80 18:24:35 -465.757633 0.016614 BFGS: 81 18:24:35 -465.759758 0.007685 BFGS: 82 18:24:36 -465.760477 0.004279 BFGS: 83 18:24:36 -465.760467 0.003930 BFGS: 84 18:24:36 -465.759775 0.003917 BFGS: 85 18:24:36 -465.759781 0.003443 BFGS: 86 18:24:36 -465.759786 0.003335 BFGS: 87 18:24:36 -465.760557 0.008276 BFGS: 88 18:24:36 -465.761295 0.006782 BFGS: 89 18:24:36 -465.761325 0.002390 BFGS: 90 18:24:36 -465.761301 0.000670 BFGS: 91 18:24:36 -465.760615 0.000157 BFGS: 92 18:24:36 -465.759392 0.000533 BFGS: 93 18:24:36 -465.759389 0.000252 BFGS: 94 18:24:36 -465.759387 0.000203 BFGS: 95 18:24:37 -465.759394 0.000025 BFGS: 96 18:24:37 -465.759385 0.000010 BFGS: 97 18:24:37 -465.759390 0.000015 BFGS: 98 18:24:37 -465.759380 0.000004 BFGS: 99 18:24:37 -465.759394 0.000004 BFGS: 100 18:24:38 -465.759388 0.000002 BFGS: 101 18:24:38 -465.759387 0.000001 BFGS: 102 18:24:38 -465.759388 0.000001 BFGS: 103 18:24:38 -465.759383 0.000001 BFGS: 104 18:24:38 -465.759396 0.000003 BFGS: 105 18:24:38 -465.759387 0.000001 BFGS: 106 18:24:38 -465.759396 0.000002 BFGS: 107 18:24:38 -465.759385 0.000001 BFGS: 108 18:24:38 -465.759386 0.000001 BFGS: 109 18:24:38 -465.759388 0.000001 BFGS: 110 18:24:38 -465.759388 0.000001 BFGS: 111 18:24:38 -465.759393 0.000001 BFGS: 112 18:24:39 -465.759391 0.000001 BFGS: 113 18:24:39 -465.759391 0.000001 BFGS: 114 18:24:39 -465.759391 0.000001 BFGS: 115 18:24:39 -465.759383 0.000002 BFGS: 116 18:24:39 -465.759390 0.000000 BFGS: 117 18:24:39 -465.759391 0.000000 BFGS: 118 18:24:39 -465.759390 0.000001 BFGS: 119 18:24:39 -465.759387 0.000000 BFGS: 120 18:24:39 -465.759385 0.000013 BFGS: 121 18:24:39 -465.759393 0.000001 BFGS: 122 18:24:39 -465.759392 0.000001 BFGS: 123 18:24:39 -465.759390 0.000000 BFGS: 124 18:24:39 -465.759393 0.000001 BFGS: 125 18:24:39 -465.759389 0.000000 BFGS: 126 18:24:40 -465.759390 0.000001 BFGS: 127 18:24:40 -465.759391 0.000000 BFGS: 128 18:24:40 -465.759395 0.000002 BFGS: 129 18:24:40 -465.759391 0.000000 BFGS: 130 18:24:40 -465.759392 0.000002 BFGS: 131 18:24:40 -465.759393 0.000001 BFGS: 132 18:24:40 -465.759392 0.000001 BFGS: 133 18:24:41 -465.759393 0.000000 BFGS: 134 18:24:41 -465.759392 0.000001 BFGS: 135 18:24:41 -465.759391 0.000000 BFGS: 136 18:24:41 -465.759394 0.000001 BFGS: 137 18:24:41 -465.759390 0.000001 BFGS: 138 18:24:41 -465.759393 0.000001 BFGS: 139 18:24:41 -465.759392 0.000000 BFGS: 140 18:24:41 -465.759390 0.000000 BFGS: 141 18:24:41 -465.759392 0.000000 BFGS: 142 18:24:41 -465.759394 0.000000 BFGS: 143 18:24:41 -465.759389 0.000000 BFGS: 144 18:24:41 -465.759391 0.000000 BFGS: 145 18:24:42 -465.759394 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0.000002 BFGS: 196 18:24:46 -465.759391 0.000004 BFGS: 197 18:24:46 -465.759381 0.000013 BFGS: 198 18:24:46 -465.759384 0.000017 BFGS: 199 18:24:46 -465.759382 0.000007 BFGS: 200 18:24:46 -465.759390 0.000001 BFGS: 201 18:24:46 -465.759391 0.000001 BFGS: 202 18:24:46 -465.759394 0.000001 BFGS: 203 18:24:46 -465.759393 0.000001 BFGS: 204 18:24:46 -465.759390 0.000001 BFGS: 205 18:24:46 -465.759389 0.000001 BFGS: 206 18:24:46 -465.759390 0.000001 BFGS: 207 18:24:46 -465.759394 0.000000 BFGS: 208 18:24:46 -465.759389 0.000001 BFGS: 209 18:24:46 -465.759393 0.000000 BFGS: 210 18:24:46 -465.759397 0.000001 BFGS: 211 18:24:46 -465.759388 0.000001 BFGS: 212 18:24:46 -465.759397 0.000001 BFGS: 213 18:24:47 -465.759388 0.000001 BFGS: 214 18:24:47 -465.759398 0.000001 BFGS: 215 18:24:47 -465.759379 0.000013 BFGS: 216 18:24:47 -465.759382 0.000007 BFGS: 217 18:24:47 -465.759398 0.000018 BFGS: 218 18:24:47 -465.759391 0.000012 BFGS: 219 18:24:47 -465.759396 0.000001 BFGS: 220 18:24:47 -465.759383 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-465.759384 0.000001 BFGS: 9878 19:26:02 -465.759387 0.000001 BFGS: 9879 19:26:02 -465.759384 0.000001 BFGS: 9880 19:26:03 -465.759386 0.000001 BFGS: 9881 19:26:03 -465.759382 0.000001 BFGS: 9882 19:26:03 -465.759384 0.000001 BFGS: 9883 19:26:03 -465.759383 0.000001 BFGS: 9884 19:26:03 -465.759385 0.000001 BFGS: 9885 19:26:04 -465.759388 0.000001 BFGS: 9886 19:26:04 -465.759383 0.000001 BFGS: 9887 19:26:04 -465.759381 0.000001 BFGS: 9888 19:26:04 -465.759387 0.000001 BFGS: 9889 19:26:04 -465.759385 0.000001 BFGS: 9890 19:26:05 -465.759382 0.000001 BFGS: 9891 19:26:05 -465.759385 0.000001 BFGS: 9892 19:26:05 -465.759387 0.000001 BFGS: 9893 19:26:05 -465.759383 0.000001 BFGS: 9894 19:26:06 -465.759383 0.000001 BFGS: 9895 19:26:06 -465.759387 0.000001 BFGS: 9896 19:26:06 -465.759380 0.000001 BFGS: 9897 19:26:07 -465.759383 0.000001 BFGS: 9898 19:26:07 -465.759386 0.000001 BFGS: 9899 19:26:07 -465.759386 0.000001 BFGS: 9900 19:26:08 -465.759384 0.000001 BFGS: 9901 19:26:08 -465.759384 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-465.759380 0.000012 BFGS: 9951 19:26:28 -465.759387 0.000001 BFGS: 9952 19:26:29 -465.759386 0.000001 BFGS: 9953 19:26:29 -465.759388 0.000001 BFGS: 9954 19:26:30 -465.759384 0.000001 BFGS: 9955 19:26:30 -465.759385 0.000001 BFGS: 9956 19:26:31 -465.759388 0.000001 BFGS: 9957 19:26:31 -465.759385 0.000001 BFGS: 9958 19:26:32 -465.759386 0.000001 BFGS: 9959 19:26:32 -465.759386 0.000001 BFGS: 9960 19:26:33 -465.759381 0.000001 BFGS: 9961 19:26:33 -465.759385 0.000001 BFGS: 9962 19:26:34 -465.759386 0.000001 BFGS: 9963 19:26:34 -465.759384 0.000001 BFGS: 9964 19:26:35 -465.759388 0.000001 BFGS: 9965 19:26:35 -465.759382 0.000001 BFGS: 9966 19:26:35 -465.759385 0.000001 BFGS: 9967 19:26:35 -465.759388 0.000001 BFGS: 9968 19:26:36 -465.759380 0.000001 BFGS: 9969 19:26:36 -465.759386 0.000001 BFGS: 9970 19:26:36 -465.759386 0.000001 BFGS: 9971 19:26:36 -465.759384 0.000001 BFGS: 9972 19:26:37 -465.759385 0.000001 BFGS: 9973 19:26:37 -465.759386 0.000001 BFGS: 9974 19:26:37 -465.759385 0.000001 BFGS: 9975 19:26:37 -465.759382 0.000001 BFGS: 9976 19:26:38 -465.759386 0.000001 BFGS: 9977 19:26:38 -465.759384 0.000001 BFGS: 9978 19:26:38 -465.759383 0.000001 BFGS: 9979 19:26:38 -465.759385 0.000001 BFGS: 9980 19:26:39 -465.759388 0.000001 BFGS: 9981 19:26:39 -465.759381 0.000001 BFGS: 9982 19:26:39 -465.759384 0.000001 BFGS: 9983 19:26:40 -465.759386 0.000001 BFGS: 9984 19:26:40 -465.759384 0.000001 BFGS: 9985 19:26:40 -465.759383 0.000001 BFGS: 9986 19:26:40 -465.759386 0.000001 BFGS: 9987 19:26:41 -465.759383 0.000001 BFGS: 9988 19:26:41 -465.759383 0.000001 BFGS: 9989 19:26:41 -465.759387 0.000001 BFGS: 9990 19:26:42 -465.759382 0.000001 BFGS: 9991 19:26:43 -465.759387 0.000001 BFGS: 9992 19:26:43 -465.759374 0.000013 BFGS: 9993 19:26:43 -465.759381 0.000012 BFGS: 9994 19:26:44 -465.759387 0.000001 BFGS: 9995 19:26:44 -465.759385 0.000001 BFGS: 9996 19:26:44 -465.759388 0.000001 BFGS: 9997 19:26:45 -465.759385 0.000001 BFGS: 9998 19:26:45 -465.759388 0.000001 BFGS: 9999 19:26:45 -465.759380 0.000001 BFGS: 10000 19:26:46 -465.759386 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.306647501592111e-06 eV/Angstrom Maximum stress component: 3.9865693575333225e-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 = [[0.13126987 0.11701356 0.9627972 ] [0.86873013 0.61701356 0.5372028 ] [0.86873013 0.88298644 0.0372028 ] [0.13126987 0.38298644 0.4627972 ] [0.66466599 0.41707155 0.6892241 ] [0.33533401 0.91707155 0.8107759 ] [0.33533401 0.58292845 0.3107759 ] [0.66466599 0.08292845 0.1892241 ] [0.88401849 0.03065171 0.67762127] [0.11598151 0.53065171 0.82237873] [0.11598151 0.96934829 0.32237873] [0.88401849 0.46934829 0.17762127] [0.54066194 0.1811131 0.30156544] [0.45933806 0.6811131 0.19843456] [0.45933806 0.8188869 0.69843456] [0.54066194 0.3188869 0.80156544] [0.94425315 0.27507642 0.78619669] [0.05574685 0.77507642 0.71380331] [0.05574685 0.72492358 0.21380331] [0.94425315 0.22492358 0.28619669] [0.44084129 0.00684109 0.15704494] [0.55915871 0.50684109 0.34295506] [0.55915871 0.99315891 0.84295506] [0.44084129 0.49315891 0.65704494]] cellpar = Cell([[8.597392861569832, 3.0958572164877524e-19, -0.19989646226572366], [2.355455028939625e-19, 4.67653574142719, -1.2420452308070356e-17], [-11.74070961135393, -2.060112406510599e-17, 7.844437605131665]]) forces = [[-2.02384907e-07 6.00002601e-07 -1.81361435e-07] [ 2.02384907e-07 6.00002601e-07 1.81361435e-07] [ 2.02384907e-07 -6.00002601e-07 1.81361435e-07] [-2.02384907e-07 -6.00002601e-07 -1.81361435e-07] [-1.62056827e-07 -6.20140580e-07 1.97885293e-07] [ 1.62056827e-07 -6.20140580e-07 -1.97885293e-07] [ 1.62056827e-07 6.20140580e-07 -1.97885293e-07] [-1.62056827e-07 6.20140580e-07 1.97885293e-07] [-2.13690621e-07 -8.24167800e-09 6.10877550e-08] [ 2.13690621e-07 -8.24167800e-09 -6.10877550e-08] [ 2.13690621e-07 8.24167800e-09 -6.10877550e-08] [-2.13690621e-07 8.24167800e-09 6.10877550e-08] [ 2.93509321e-07 -1.41614579e-07 -2.91767461e-07] [-2.93509321e-07 -1.41614579e-07 2.91767461e-07] [-2.93509321e-07 1.41614579e-07 2.91767461e-07] [ 2.93509321e-07 1.41614579e-07 -2.91767461e-07] [ 2.46972562e-07 -4.25273960e-09 -2.93212184e-07] [-2.46972562e-07 -4.25273960e-09 2.93212184e-07] [-2.46972562e-07 4.25273960e-09 2.93212184e-07] [ 2.46972562e-07 4.25273960e-09 -2.93212184e-07] [ 8.12028284e-08 2.89862024e-08 -1.30664750e-06] [-8.12028284e-08 2.89862024e-08 1.30664750e-06] [-8.12028284e-08 -2.89862024e-08 1.30664750e-06] [ 8.12028284e-08 -2.89862024e-08 -1.30664750e-06]] stress = [ 1.70267775e-08 3.81191963e-08 2.21563959e-08 2.65552216e-27 -3.98656936e-08 -1.09091372e-27] energy per atom = -19.406641083732154 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0