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_CarreHorbachIspas_2008_SiO__SM_886641404623_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 23:38:45 -660.112113 1.7021 BFGS: 1 23:38:45 -661.043145 0.7691 BFGS: 2 23:38:45 -661.276652 0.4891 BFGS: 3 23:38:45 -661.368949 0.4066 BFGS: 4 23:38:45 -661.405719 0.1628 BFGS: 5 23:38:45 -661.410524 0.1610 BFGS: 6 23:38:45 -661.413227 0.1572 BFGS: 7 23:38:45 -661.417511 0.1519 BFGS: 8 23:38:45 -661.423400 0.1488 BFGS: 9 23:38:46 -661.428321 0.1399 BFGS: 10 23:38:46 -661.432960 0.1325 BFGS: 11 23:38:46 -661.438236 0.1230 BFGS: 12 23:38:46 -661.443188 0.1099 BFGS: 13 23:38:46 -661.449388 0.1145 BFGS: 14 23:38:46 -661.454986 0.1243 BFGS: 15 23:38:46 -661.462522 0.1123 BFGS: 16 23:38:46 -661.469186 0.1345 BFGS: 17 23:38:46 -661.473517 0.1165 BFGS: 18 23:38:46 -661.480012 0.1485 BFGS: 19 23:38:46 -661.484751 0.1555 BFGS: 20 23:38:46 -661.489550 0.1286 BFGS: 21 23:38:46 -661.492617 0.1022 BFGS: 22 23:38:46 -661.496397 0.0969 BFGS: 23 23:38:46 -661.495829 0.0960 BFGS: 24 23:38:46 -661.499595 0.1227 BFGS: 25 23:38:46 -661.502806 0.1440 BFGS: 26 23:38:46 -661.508969 0.1476 BFGS: 27 23:38:46 -661.515633 0.1197 BFGS: 28 23:38:46 -661.523202 0.0994 BFGS: 29 23:38:46 -661.528032 0.0904 BFGS: 30 23:38:46 -661.531375 0.0994 BFGS: 31 23:38:46 -661.536948 0.1215 BFGS: 32 23:38:46 -661.543492 0.1037 BFGS: 33 23:38:46 -661.549287 0.0894 BFGS: 34 23:38:46 -661.554586 0.0697 BFGS: 35 23:38:46 -661.559885 0.0923 BFGS: 36 23:38:46 -661.563303 0.0992 BFGS: 37 23:38:46 -661.568413 0.0686 BFGS: 38 23:38:46 -661.572989 0.0712 BFGS: 39 23:38:46 -661.574463 0.0611 BFGS: 40 23:38:46 -661.576233 0.0521 BFGS: 41 23:38:46 -661.577053 0.0612 BFGS: 42 23:38:46 -661.578498 0.0554 BFGS: 43 23:38:46 -661.579492 0.0417 BFGS: 44 23:38:46 -661.581780 0.0495 BFGS: 45 23:38:46 -661.584501 0.0464 BFGS: 46 23:38:46 -661.585231 0.0407 BFGS: 47 23:38:46 -661.587952 0.0298 BFGS: 48 23:38:46 -661.588290 0.0334 BFGS: 49 23:38:46 -661.587162 0.0278 BFGS: 50 23:38:46 -661.587531 0.0208 BFGS: 51 23:38:46 -661.587643 0.0198 BFGS: 52 23:38:46 -661.587734 0.0190 BFGS: 53 23:38:46 -661.589262 0.0182 BFGS: 54 23:38:46 -661.589809 0.0179 BFGS: 55 23:38:46 -661.589961 0.0227 BFGS: 56 23:38:46 -661.590524 0.0231 BFGS: 57 23:38:46 -661.591075 0.0189 BFGS: 58 23:38:46 -661.590921 0.0174 BFGS: 59 23:38:46 -661.591095 0.0165 BFGS: 60 23:38:46 -661.591164 0.0154 BFGS: 61 23:38:46 -661.591293 0.0186 BFGS: 62 23:38:46 -661.591169 0.0295 BFGS: 63 23:38:46 -661.591330 0.0361 BFGS: 64 23:38:46 -661.591135 0.0297 BFGS: 65 23:38:46 -661.590004 0.0142 BFGS: 66 23:38:46 -661.590106 0.0140 BFGS: 67 23:38:46 -661.590179 0.0125 BFGS: 68 23:38:46 -661.590288 0.0140 BFGS: 69 23:38:46 -661.590382 0.0123 BFGS: 70 23:38:46 -661.590449 0.0105 BFGS: 71 23:38:46 -661.590520 0.0123 BFGS: 72 23:38:46 -661.590621 0.0133 BFGS: 73 23:38:46 -661.590717 0.0183 BFGS: 74 23:38:46 -661.589894 0.0199 BFGS: 75 23:38:46 -661.590315 0.0172 BFGS: 76 23:38:46 -661.590589 0.0142 BFGS: 77 23:38:46 -661.590678 0.0140 BFGS: 78 23:38:46 -661.590734 0.0114 BFGS: 79 23:38:46 -661.590780 0.0083 BFGS: 80 23:38:46 -661.590820 0.0057 BFGS: 81 23:38:46 -661.590831 0.0039 BFGS: 82 23:38:46 -661.590842 0.0028 BFGS: 83 23:38:46 -661.590847 0.0027 BFGS: 84 23:38:46 -661.590730 0.0027 BFGS: 85 23:38:46 -661.590862 0.0029 BFGS: 86 23:38:46 -661.590861 0.0027 BFGS: 87 23:38:46 -661.590856 0.0026 BFGS: 88 23:38:46 -661.590853 0.0026 BFGS: 89 23:38:46 -661.590853 0.0024 BFGS: 90 23:38:46 -661.590861 0.0022 BFGS: 91 23:38:46 -661.590854 0.0033 BFGS: 92 23:38:46 -661.590857 0.0039 BFGS: 93 23:38:46 -661.590863 0.0028 BFGS: 94 23:38:46 -661.590864 0.0014 BFGS: 95 23:38:46 -661.590858 0.0011 BFGS: 96 23:38:46 -661.590864 0.0008 BFGS: 97 23:38:46 -661.590861 0.0006 BFGS: 98 23:38:46 -661.590860 0.0006 BFGS: 99 23:38:46 -661.590859 0.0005 BFGS: 100 23:38:46 -661.590866 0.0006 BFGS: 101 23:38:46 -661.590865 0.0006 BFGS: 102 23:38:46 -661.590857 0.0006 BFGS: 103 23:38:46 -661.590862 0.0009 BFGS: 104 23:38:46 -661.590868 0.0012 BFGS: 105 23:38:47 -661.590875 0.0012 BFGS: 106 23:38:47 -661.590876 0.0007 BFGS: 107 23:38:47 -661.590882 0.0006 BFGS: 108 23:38:47 -661.590870 0.0006 BFGS: 109 23:38:47 -661.590878 0.0004 BFGS: 110 23:38:47 -661.590874 0.0003 BFGS: 111 23:38:47 -661.590876 0.0001 BFGS: 112 23:38:47 -661.590874 0.0000 BFGS: 113 23:38:47 -661.590875 0.0000 BFGS: 114 23:38:47 -661.590881 0.0000 BFGS: 115 23:38:47 -661.590875 0.0000 BFGS: 116 23:38:47 -661.590882 0.0000 BFGS: 117 23:38:47 -661.590877 0.0000 BFGS: 118 23:38:47 -661.590878 0.0000 BFGS: 119 23:38:47 -661.590746 0.0001 BFGS: 120 23:38:47 -661.590876 0.0001 BFGS: 121 23:38:47 -661.590878 0.0000 BFGS: 122 23:38:47 -661.590877 0.0000 BFGS: 123 23:38:47 -661.590876 0.0000 BFGS: 124 23:38:47 -661.590879 0.0000 BFGS: 125 23:38:47 -661.590875 0.0000 BFGS: 126 23:38:47 -661.590878 0.0000 BFGS: 127 23:38:47 -661.590876 0.0000 BFGS: 128 23:38:47 -661.590872 0.0000 BFGS: 129 23:38:47 -661.590878 0.0000 BFGS: 130 23:38:47 -661.590874 0.0000 BFGS: 131 23:38:47 -661.590873 0.0000 BFGS: 132 23:38:47 -661.590873 0.0000 BFGS: 133 23:38:47 -661.590874 0.0000 BFGS: 134 23:38:47 -661.590875 0.0000 BFGS: 135 23:38:47 -661.590874 0.0000 BFGS: 136 23:38:47 -661.590874 0.0000 BFGS: 137 23:38:47 -661.590878 0.0000 BFGS: 138 23:38:47 -661.590875 0.0000 BFGS: 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0.0000 BFGS: 271 23:38:48 -661.590878 0.0000 BFGS: 272 23:38:48 -661.590749 0.0001 BFGS: 273 23:38:48 -661.590883 0.0001 BFGS: 274 23:38:48 -661.590874 0.0001 BFGS: 275 23:38:48 -661.590878 0.0000 BFGS: 276 23:38:48 -661.590875 0.0000 BFGS: 277 23:38:48 -661.590875 0.0000 BFGS: 278 23:38:48 -661.590874 0.0000 BFGS: 279 23:38:48 -661.590872 0.0000 BFGS: 280 23:38:48 -661.590747 0.0001 BFGS: 281 23:38:48 -661.590879 0.0001 BFGS: 282 23:38:48 -661.590876 0.0001 BFGS: 283 23:38:48 -661.590747 0.0001 BFGS: 284 23:38:48 -661.590882 0.0000 BFGS: 285 23:38:48 -661.590870 0.0000 BFGS: 286 23:38:48 -661.590874 0.0000 BFGS: 287 23:38:48 -661.590875 0.0000 BFGS: 288 23:38:48 -661.590877 0.0000 BFGS: 289 23:38:48 -661.590876 0.0000 BFGS: 290 23:38:48 -661.590871 0.0000 BFGS: 291 23:38:48 -661.590875 0.0000 BFGS: 292 23:38:49 -661.590876 0.0000 BFGS: 293 23:38:49 -661.590873 0.0000 BFGS: 294 23:38:49 -661.590875 0.0000 BFGS: 295 23:38:49 -661.590873 0.0000 BFGS: 296 23:38:49 -661.590874 0.0000 BFGS: 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23:40:40 -661.590879 0.0000 BFGS: 9959 23:40:40 -661.590885 0.0000 BFGS: 9960 23:40:40 -661.590879 0.0000 BFGS: 9961 23:40:40 -661.590880 0.0000 BFGS: 9962 23:40:40 -661.590880 0.0000 BFGS: 9963 23:40:40 -661.590883 0.0000 BFGS: 9964 23:40:40 -661.590879 0.0000 BFGS: 9965 23:40:40 -661.590884 0.0000 BFGS: 9966 23:40:40 -661.590880 0.0000 BFGS: 9967 23:40:40 -661.590880 0.0000 BFGS: 9968 23:40:40 -661.590882 0.0000 BFGS: 9969 23:40:40 -661.590880 0.0000 BFGS: 9970 23:40:40 -661.590879 0.0000 BFGS: 9971 23:40:40 -661.590881 0.0000 BFGS: 9972 23:40:40 -661.590883 0.0000 BFGS: 9973 23:40:41 -661.590880 0.0000 BFGS: 9974 23:40:41 -661.590880 0.0000 BFGS: 9975 23:40:41 -661.590879 0.0000 BFGS: 9976 23:40:41 -661.590883 0.0000 BFGS: 9977 23:40:41 -661.590879 0.0000 BFGS: 9978 23:40:41 -661.590881 0.0000 BFGS: 9979 23:40:41 -661.590880 0.0000 BFGS: 9980 23:40:41 -661.590882 0.0000 BFGS: 9981 23:40:41 -661.590880 0.0000 BFGS: 9982 23:40:41 -661.590882 0.0000 BFGS: 9983 23:40:41 -661.590879 0.0000 BFGS: 9984 23:40:41 -661.590881 0.0000 BFGS: 9985 23:40:41 -661.590879 0.0000 BFGS: 9986 23:40:41 -661.590884 0.0000 BFGS: 9987 23:40:41 -661.590879 0.0000 BFGS: 9988 23:40:41 -661.590880 0.0000 BFGS: 9989 23:40:41 -661.590883 0.0000 BFGS: 9990 23:40:41 -661.590879 0.0000 BFGS: 9991 23:40:41 -661.590879 0.0000 BFGS: 9992 23:40:41 -661.590880 0.0000 BFGS: 9993 23:40:41 -661.590756 0.0001 BFGS: 9994 23:40:41 -661.590880 0.0000 BFGS: 9995 23:40:41 -661.590879 0.0000 BFGS: 9996 23:40:41 -661.590754 0.0001 BFGS: 9997 23:40:41 -661.590880 0.0000 BFGS: 9998 23:40:41 -661.590880 0.0000 BFGS: 9999 23:40:41 -661.590882 0.0000 BFGS: 10000 23:40:41 -661.590880 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.1642443570906363e-06 eV/Angstrom Maximum stress component: 5.423976116654801e-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] [1.53302714e-17 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.59669539e-35 7.28405635e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000004e-01 7.50000003e-01 7.50000005e-01] [7.49999996e-01 2.50000003e-01 7.49999995e-01] [7.49999996e-01 2.49999997e-01 2.49999995e-01] [2.50000004e-01 7.49999997e-01 2.50000005e-01] [2.49999998e-01 9.15017523e-01 5.00000003e-01] [7.50000002e-01 4.15017523e-01 9.99999997e-01] [7.50000002e-01 8.49824767e-02 4.99999997e-01] [2.49999998e-01 5.84982477e-01 3.30287237e-09] [7.49999999e-01 6.65017532e-01 4.99999998e-01] [2.50000001e-01 1.65017532e-01 1.87425897e-09] [2.50000001e-01 3.34982468e-01 5.00000002e-01] [7.49999999e-01 8.34982468e-01 9.99999998e-01] [9.99889676e-01 3.05174532e-01 1.12667976e-01] [1.10323770e-04 8.05174532e-01 3.87332024e-01] [1.10323770e-04 6.94825468e-01 8.87332024e-01] [9.99889676e-01 1.94825468e-01 6.12667976e-01] [4.99889676e-01 8.05174536e-01 6.12667971e-01] [5.00110324e-01 3.05174536e-01 8.87332029e-01] [5.00110324e-01 1.94825464e-01 3.87332029e-01] [4.99889676e-01 6.94825464e-01 1.12667971e-01] [3.62667953e-01 5.51745349e-02 7.50110332e-01] [6.37332047e-01 5.55174535e-01 7.49889668e-01] [6.37332047e-01 9.44825465e-01 2.49889668e-01] [3.62667953e-01 4.44825465e-01 2.50110332e-01] [8.62667952e-01 5.55174528e-01 2.50110331e-01] [1.37332048e-01 5.51745281e-02 2.49889669e-01] [1.37332048e-01 4.44825472e-01 7.49889669e-01] [8.62667952e-01 9.44825472e-01 7.50110331e-01] [8.40475919e-01 3.87640103e-01 1.51050795e-01] [1.59524081e-01 8.87640103e-01 3.48949205e-01] [1.59524081e-01 6.12359897e-01 8.48949205e-01] [8.40475919e-01 1.12359897e-01 6.51050795e-01] [3.40475921e-01 8.87640108e-01 6.51050798e-01] [6.59524079e-01 3.87640108e-01 8.48949202e-01] [6.59524079e-01 1.12359892e-01 3.48949202e-01] [3.40475921e-01 6.12359892e-01 1.51050798e-01] [4.01050800e-01 1.37640109e-01 9.09524087e-01] [5.98949200e-01 6.37640109e-01 5.90475913e-01] [5.98949200e-01 8.62359891e-01 9.04759127e-02] [4.01050800e-01 3.62359891e-01 4.09524087e-01] [9.01050799e-01 6.37640105e-01 4.09524084e-01] [9.89492006e-02 1.37640105e-01 9.04759159e-02] [9.89492006e-02 3.62359895e-01 5.90475916e-01] [9.01050799e-01 8.62359895e-01 9.09524084e-01]] cellpar = Cell([[9.049792763697553, 9.079862826309514e-20, 0.019037066815480716], [8.419803765878637e-20, 7.909309202848016, 4.247509269095005e-18], [-0.019037149084807196, 4.737332443329416e-18, 9.049792752546637]]) 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] [-7.78968921e-09 -3.27773412e-08 2.52563581e-08] [ 7.78968921e-09 -3.27773412e-08 -2.52563581e-08] [ 7.78968921e-09 3.27773412e-08 -2.52563581e-08] [-7.78968921e-09 3.27773412e-08 2.52563581e-08] [-4.72102498e-08 -1.54296560e-07 -6.12714452e-08] [ 4.72102498e-08 -1.54296560e-07 6.12714452e-08] [ 4.72102498e-08 1.54296560e-07 6.12714452e-08] [-4.72102498e-08 1.54296560e-07 -6.12714452e-08] [ 8.73692816e-08 -4.31864896e-08 -2.95153155e-08] [-8.73692816e-08 -4.31864896e-08 2.95153155e-08] [-8.73692816e-08 4.31864896e-08 2.95153155e-08] [ 8.73692816e-08 4.31864896e-08 -2.95153155e-08] [ 9.71460094e-08 1.47938413e-07 -4.39670970e-08] [-9.71460094e-08 1.47938413e-07 4.39670970e-08] [-9.71460094e-08 -1.47938413e-07 4.39670970e-08] [ 9.71460094e-08 -1.47938413e-07 -4.39670970e-08] [ 8.85621035e-08 1.69228225e-07 7.16581515e-08] [-8.85621035e-08 1.69228225e-07 -7.16581515e-08] [-8.85621035e-08 -1.69228225e-07 -7.16581515e-08] [ 8.85621035e-08 -1.69228225e-07 7.16581515e-08] [ 1.59095110e-06 -2.30217352e-08 -3.13768536e-07] [-1.59095110e-06 -2.30217352e-08 3.13768536e-07] [-1.59095110e-06 2.30217352e-08 3.13768536e-07] [ 1.59095110e-06 2.30217352e-08 -3.13768536e-07] [ 1.57409986e-06 4.73467069e-08 -2.76998101e-07] [-1.57409986e-06 4.73467069e-08 2.76998101e-07] [-1.57409986e-06 -4.73467069e-08 2.76998101e-07] [ 1.57409986e-06 -4.73467069e-08 -2.76998101e-07] [-2.04166556e-06 3.38955992e-07 -3.02190092e-07] [ 2.04166556e-06 3.38955992e-07 3.02190092e-07] [ 2.04166556e-06 -3.38955992e-07 3.02190092e-07] [-2.04166556e-06 -3.38955992e-07 -3.02190092e-07] [-2.05422849e-06 4.26392276e-07 -2.40671474e-08] [ 2.05422849e-06 4.26392276e-07 2.40671474e-08] [ 2.05422849e-06 -4.26392276e-07 2.40671474e-08] [-2.05422849e-06 -4.26392276e-07 -2.40671474e-08] [-3.16424436e-06 3.97319348e-07 -4.14346412e-07] [ 3.16424436e-06 3.97319348e-07 4.14346412e-07] [ 3.16424436e-06 -3.97319348e-07 4.14346412e-07] [-3.16424436e-06 -3.97319348e-07 -4.14346412e-07] [-3.00048209e-06 5.82830477e-07 -2.88761227e-07] [ 3.00048209e-06 5.82830477e-07 2.88761227e-07] [ 3.00048209e-06 -5.82830477e-07 2.88761227e-07] [-3.00048209e-06 -5.82830477e-07 -2.88761227e-07]] stress = [ 5.12576803e-08 -8.75267124e-09 5.42397612e-08 1.53279764e-23 -1.90042669e-10 -3.03636134e-24] energy per atom = -13.783143335230976 =============================================== 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.