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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 15:04:16 -73.937036 0.672411 BFGS: 1 15:04:17 -74.008520 0.556754 BFGS: 2 15:04:17 -74.139630 0.188482 BFGS: 3 15:04:17 -74.149820 0.199486 BFGS: 4 15:04:18 -74.216656 0.185081 BFGS: 5 15:04:18 -74.231113 0.150740 BFGS: 6 15:04:18 -74.242288 0.110304 BFGS: 7 15:04:18 -74.250746 0.110393 BFGS: 8 15:04:19 -74.261454 0.115083 BFGS: 9 15:04:19 -74.267834 0.120594 BFGS: 10 15:04:19 -74.274651 0.120543 BFGS: 11 15:04:20 -74.284195 0.116560 BFGS: 12 15:04:20 -74.294803 0.109484 BFGS: 13 15:04:20 -74.302964 0.111867 BFGS: 14 15:04:20 -74.309240 0.119666 BFGS: 15 15:04:21 -74.315506 0.126720 BFGS: 16 15:04:21 -74.323033 0.126862 BFGS: 17 15:04:21 -74.330715 0.110496 BFGS: 18 15:04:21 -74.336750 0.104733 BFGS: 19 15:04:22 -74.341940 0.116162 BFGS: 20 15:04:22 -74.347768 0.107723 BFGS: 21 15:04:22 -74.354010 0.100712 BFGS: 22 15:04:22 -74.359326 0.093550 BFGS: 23 15:04:23 -74.363923 0.090796 BFGS: 24 15:04:23 -74.369479 0.089062 BFGS: 25 15:04:23 -74.377672 0.120754 BFGS: 26 15:04:24 -74.385711 0.140968 BFGS: 27 15:04:24 -74.393463 0.129922 BFGS: 28 15:04:24 -74.400055 0.093888 BFGS: 29 15:04:24 -74.404930 0.089091 BFGS: 30 15:04:24 -74.407925 0.087589 BFGS: 31 15:04:25 -74.412447 0.077745 BFGS: 32 15:04:25 -74.415106 0.092053 BFGS: 33 15:04:25 -74.417324 0.077821 BFGS: 34 15:04:26 -74.419102 0.068271 BFGS: 35 15:04:26 -74.420802 0.055877 BFGS: 36 15:04:26 -74.422421 0.082375 BFGS: 37 15:04:26 -74.424096 0.092472 BFGS: 38 15:04:27 -74.425945 0.075942 BFGS: 39 15:04:27 -74.427911 0.058751 BFGS: 40 15:04:27 -74.429459 0.048252 BFGS: 41 15:04:27 -74.430512 0.045355 BFGS: 42 15:04:27 -74.431591 0.054101 BFGS: 43 15:04:27 -74.433095 0.046986 BFGS: 44 15:04:28 -74.434803 0.048980 BFGS: 45 15:04:28 -74.436113 0.045916 BFGS: 46 15:04:28 -74.436841 0.036444 BFGS: 47 15:04:28 -74.437318 0.037477 BFGS: 48 15:04:29 -74.437762 0.037769 BFGS: 49 15:04:29 -74.438138 0.037180 BFGS: 50 15:04:29 -74.438441 0.036025 BFGS: 51 15:04:29 -74.438756 0.034567 BFGS: 52 15:04:29 -74.439143 0.032879 BFGS: 53 15:04:30 -74.439536 0.031504 BFGS: 54 15:04:30 -74.439840 0.030925 BFGS: 55 15:04:31 -74.440074 0.030843 BFGS: 56 15:04:31 -74.440319 0.030736 BFGS: 57 15:04:31 -74.440582 0.030229 BFGS: 58 15:04:31 -74.440809 0.029255 BFGS: 59 15:04:32 -74.440993 0.028106 BFGS: 60 15:04:32 -74.441190 0.026849 BFGS: 61 15:04:32 -74.441444 0.025473 BFGS: 62 15:04:32 -74.441723 0.024407 BFGS: 63 15:04:32 -74.441974 0.024022 BFGS: 64 15:04:33 -74.442225 0.024100 BFGS: 65 15:04:33 -74.442569 0.027455 BFGS: 66 15:04:33 -74.443067 0.029911 BFGS: 67 15:04:33 -74.443619 0.031474 BFGS: 68 15:04:33 -74.444061 0.027558 BFGS: 69 15:04:33 -74.444404 0.030874 BFGS: 70 15:04:34 -74.444795 0.032510 BFGS: 71 15:04:34 -74.445293 0.028103 BFGS: 72 15:04:34 -74.445776 0.025863 BFGS: 73 15:04:34 -74.446135 0.023820 BFGS: 74 15:04:35 -74.446445 0.024516 BFGS: 75 15:04:35 -74.446826 0.027085 BFGS: 76 15:04:35 -74.447249 0.024415 BFGS: 77 15:04:35 -74.447547 0.014917 BFGS: 78 15:04:36 -74.447685 0.012913 BFGS: 79 15:04:36 -74.447772 0.014206 BFGS: 80 15:04:36 -74.447886 0.014421 BFGS: 81 15:04:36 -74.448036 0.017451 BFGS: 82 15:04:37 -74.448208 0.020163 BFGS: 83 15:04:37 -74.448398 0.022862 BFGS: 84 15:04:37 -74.448636 0.026259 BFGS: 85 15:04:37 -74.448924 0.024852 BFGS: 86 15:04:38 -74.449184 0.017497 BFGS: 87 15:04:38 -74.449347 0.014286 BFGS: 88 15:04:38 -74.449455 0.012764 BFGS: 89 15:04:38 -74.449570 0.013106 BFGS: 90 15:04:39 -74.449704 0.012169 BFGS: 91 15:04:39 -74.449819 0.012950 BFGS: 92 15:04:39 -74.449894 0.012622 BFGS: 93 15:04:39 -74.449952 0.009225 BFGS: 94 15:04:40 -74.450010 0.010809 BFGS: 95 15:04:40 -74.450067 0.012099 BFGS: 96 15:04:40 -74.450117 0.011696 BFGS: 97 15:04:40 -74.450164 0.009854 BFGS: 98 15:04:41 -74.450214 0.006908 BFGS: 99 15:04:41 -74.450255 0.006058 BFGS: 100 15:04:41 -74.450277 0.004557 BFGS: 101 15:04:42 -74.450288 0.004006 BFGS: 102 15:04:42 -74.450298 0.003766 BFGS: 103 15:04:42 -74.450311 0.003560 BFGS: 104 15:04:43 -74.450322 0.003400 BFGS: 105 15:04:43 -74.450327 0.003348 BFGS: 106 15:04:43 -74.450331 0.003363 BFGS: 107 15:04:43 -74.450334 0.003393 BFGS: 108 15:04:43 -74.450337 0.003411 BFGS: 109 15:04:44 -74.450339 0.003393 BFGS: 110 15:04:44 -74.450343 0.003333 BFGS: 111 15:04:44 -74.450348 0.003197 BFGS: 112 15:04:44 -74.450357 0.003992 BFGS: 113 15:04:45 -74.450370 0.003990 BFGS: 114 15:04:45 -74.450380 0.004312 BFGS: 115 15:04:45 -74.450386 0.003685 BFGS: 116 15:04:45 -74.450390 0.002900 BFGS: 117 15:04:46 -74.450395 0.002490 BFGS: 118 15:04:46 -74.450399 0.002539 BFGS: 119 15:04:47 -74.450402 0.002333 BFGS: 120 15:04:47 -74.450403 0.001979 BFGS: 121 15:04:47 -74.450405 0.001707 BFGS: 122 15:04:47 -74.450407 0.001575 BFGS: 123 15:04:48 -74.450410 0.002139 BFGS: 124 15:04:48 -74.450412 0.002240 BFGS: 125 15:04:48 -74.450415 0.001867 BFGS: 126 15:04:48 -74.450417 0.001847 BFGS: 127 15:04:49 -74.450420 0.001829 BFGS: 128 15:04:49 -74.450422 0.002491 BFGS: 129 15:04:49 -74.450425 0.003020 BFGS: 130 15:04:50 -74.450429 0.002822 BFGS: 131 15:04:50 -74.450434 0.001889 BFGS: 132 15:04:50 -74.450437 0.001835 BFGS: 133 15:04:51 -74.450438 0.001275 BFGS: 134 15:04:51 -74.450438 0.001032 BFGS: 135 15:04:51 -74.450438 0.000721 BFGS: 136 15:04:51 -74.450439 0.000651 BFGS: 137 15:04:51 -74.450439 0.000742 BFGS: 138 15:04:52 -74.450439 0.000836 BFGS: 139 15:04:52 -74.450440 0.000938 BFGS: 140 15:04:52 -74.450440 0.000743 BFGS: 141 15:04:52 -74.450440 0.000427 BFGS: 142 15:04:53 -74.450440 0.000403 BFGS: 143 15:04:53 -74.450440 0.000321 BFGS: 144 15:04:53 -74.450440 0.000308 BFGS: 145 15:04:53 -74.450440 0.000315 BFGS: 146 15:04:54 -74.450440 0.000320 BFGS: 147 15:04:54 -74.450441 0.000322 BFGS: 148 15:04:54 -74.450441 0.000320 BFGS: 149 15:04:55 -74.450441 0.000315 BFGS: 150 15:04:55 -74.450441 0.000309 BFGS: 151 15:04:55 -74.450441 0.000304 BFGS: 152 15:04:55 -74.450441 0.000300 BFGS: 153 15:04:56 -74.450441 0.000295 BFGS: 154 15:04:56 -74.450441 0.000324 BFGS: 155 15:04:56 -74.450441 0.000537 BFGS: 156 15:04:56 -74.450441 0.000752 BFGS: 157 15:04:57 -74.450441 0.000930 BFGS: 158 15:04:57 -74.450442 0.000772 BFGS: 159 15:04:57 -74.450442 0.000396 BFGS: 160 15:04:57 -74.450442 0.000157 BFGS: 161 15:04:57 -74.450442 0.000060 BFGS: 162 15:04:58 -74.450442 0.000018 BFGS: 163 15:04:58 -74.450442 0.000004 BFGS: 164 15:04:58 -74.450442 0.000001 BFGS: 165 15:04:58 -74.450442 0.000001 BFGS: 166 15:04:58 -74.450442 0.000000 BFGS: 167 15:04:59 -74.450442 0.000000 BFGS: 168 15:04:59 -74.450442 0.000000 Minimization converged after 168 steps. Maximum force component: 7.544663241376703e-09 eV/Angstrom Maximum stress component: 1.2248590774433843e-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', '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 2.74378849e-38 3.99966469e-19] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.78383574e-01 7.69136058e-01 7.94523581e-01] [7.21616426e-01 2.69136058e-01 7.05476419e-01] [7.21616426e-01 2.30863942e-01 2.05476419e-01] [2.78383574e-01 7.30863942e-01 2.94523581e-01] [2.08720164e-01 9.02115268e-01 5.30499673e-01] [7.91279836e-01 4.02115268e-01 9.69500327e-01] [7.91279836e-01 9.78847316e-02 4.69500327e-01] [2.08720164e-01 5.97884732e-01 3.04996725e-02] [7.52232493e-01 6.75410727e-01 5.05121212e-01] [2.47767507e-01 1.75410727e-01 9.94878788e-01] [2.47767507e-01 3.24589273e-01 4.94878788e-01] [7.52232493e-01 8.24589273e-01 5.12121233e-03] [8.15987962e-03 2.77714499e-01 1.49541581e-01] [9.91840120e-01 7.77714499e-01 3.50458419e-01] [9.91840120e-01 7.22285501e-01 8.50458419e-01] [8.15987962e-03 2.22285501e-01 6.49541581e-01] [4.93760480e-01 8.03445587e-01 5.99196203e-01] [5.06239520e-01 3.03445587e-01 9.00803797e-01] [5.06239520e-01 1.96554413e-01 4.00803797e-01] [4.93760480e-01 6.96554413e-01 9.91962032e-02] [3.72985738e-01 6.03886419e-02 7.41127064e-01] [6.27014262e-01 5.60388642e-01 7.58872936e-01] [6.27014262e-01 9.39611358e-01 2.58872936e-01] [3.72985738e-01 4.39611358e-01 2.41127064e-01] [8.34359308e-01 5.22888070e-01 2.49187992e-01] [1.65640692e-01 2.28880696e-02 2.50812008e-01] [1.65640692e-01 4.77111930e-01 7.50812008e-01] [8.34359308e-01 9.77111930e-01 7.49187992e-01] [8.42011675e-01 3.61123981e-01 1.43723157e-01] [1.57988325e-01 8.61123981e-01 3.56276843e-01] [1.57988325e-01 6.38876019e-01 8.56276843e-01] [8.42011675e-01 1.38876019e-01 6.43723157e-01] [3.39412051e-01 8.86522819e-01 6.60989735e-01] [6.60587949e-01 3.86522819e-01 8.39010265e-01] [6.60587949e-01 1.13477181e-01 3.39010265e-01] [3.39412051e-01 6.13477181e-01 1.60989735e-01] [4.05141787e-01 1.38170564e-01 9.07260735e-01] [5.94858213e-01 6.38170564e-01 5.92739265e-01] [5.94858213e-01 8.61829436e-01 9.27392650e-02] [4.05141787e-01 3.61829436e-01 4.07260735e-01] [8.92646906e-01 6.19886718e-01 3.99050531e-01] [1.07353094e-01 1.19886718e-01 1.00949469e-01] [1.07353094e-01 3.80113282e-01 6.00949469e-01] [8.92646906e-01 8.80113282e-01 8.99050531e-01]] cellpar = Cell([[8.697261180104901, 1.2141425356710529e-20, -0.01745702045772192], [1.2883222108993847e-20, 8.138106844729672, 1.2697393410887173e-18], [-0.05398741102616942, 1.3225953733535425e-18, 8.674452887716177]]) 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] [ 1.87575679e-09 5.91029460e-10 -1.32388512e-09] [-1.87575679e-09 5.91029460e-10 1.32388512e-09] [-1.87575679e-09 -5.91029460e-10 1.32388512e-09] [ 1.87575679e-09 -5.91029460e-10 -1.32388512e-09] [ 8.59871970e-10 8.36075931e-10 7.02818337e-10] [-8.59871970e-10 8.36075931e-10 -7.02818337e-10] [-8.59871970e-10 -8.36075931e-10 -7.02818337e-10] [ 8.59871970e-10 -8.36075931e-10 7.02818337e-10] [-1.40129105e-09 4.24269481e-09 -8.73295314e-11] [ 1.40129105e-09 4.24269481e-09 8.73295314e-11] [ 1.40129105e-09 -4.24269481e-09 8.73295314e-11] [-1.40129105e-09 -4.24269481e-09 -8.73295314e-11] [ 6.53556060e-09 1.07754736e-10 -1.89655526e-09] [-6.53556060e-09 1.07754736e-10 1.89655526e-09] [-6.53556060e-09 -1.07754736e-10 1.89655526e-09] [ 6.53556060e-09 -1.07754736e-10 -1.89655526e-09] [ 4.39650325e-09 1.09279728e-10 -1.76625092e-09] [-4.39650325e-09 1.09279728e-10 1.76625092e-09] [-4.39650325e-09 -1.09279728e-10 1.76625092e-09] [ 4.39650325e-09 -1.09279728e-10 -1.76625092e-09] [ 1.28084317e-09 4.44277133e-09 9.22073083e-10] [-1.28084317e-09 4.44277133e-09 -9.22073083e-10] [-1.28084317e-09 -4.44277133e-09 -9.22073083e-10] [ 1.28084317e-09 -4.44277133e-09 9.22073083e-10] [-4.66351227e-10 7.54466324e-09 4.40433133e-09] [ 4.66351227e-10 7.54466324e-09 -4.40433133e-09] [ 4.66351227e-10 -7.54466324e-09 -4.40433133e-09] [-4.66351227e-10 -7.54466324e-09 4.40433133e-09] [-4.04805206e-09 -6.67015580e-09 -1.56688235e-09] [ 4.04805206e-09 -6.67015580e-09 1.56688235e-09] [ 4.04805206e-09 6.67015580e-09 1.56688235e-09] [-4.04805206e-09 6.67015580e-09 -1.56688235e-09] [-6.00986498e-09 -4.96681254e-09 1.86513048e-09] [ 6.00986498e-09 -4.96681254e-09 -1.86513048e-09] [ 6.00986498e-09 4.96681254e-09 -1.86513048e-09] [-6.00986498e-09 4.96681254e-09 1.86513048e-09] [ 3.78655080e-09 -2.32085479e-09 -3.10846753e-09] [-3.78655080e-09 -2.32085479e-09 3.10846753e-09] [-3.78655080e-09 2.32085479e-09 3.10846753e-09] [ 3.78655080e-09 2.32085479e-09 -3.10846753e-09] [ 4.72595536e-09 -4.51068862e-09 -3.10901473e-09] [-4.72595536e-09 -4.51068862e-09 3.10901473e-09] [-4.72595536e-09 4.51068862e-09 3.10901473e-09] [ 4.72595536e-09 4.51068862e-09 -3.10901473e-09]] stress = [ 8.94063055e-11 -1.47347203e-11 -9.27770244e-11 2.19574411e-26 1.22485908e-10 -2.89890294e-26] energy per atom = -1.5510508715522284 =============================================== 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_mP48_14_ab7e_4e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.