element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_2ghi4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.375', '1.6462953', '0.96721495', '158.0093', '0.096012446', '0.27123811', '0.56079926', '0.82142989', '0.93387838', '0.17737524', '0.70610318', '0.56443305', '0.69414831', '0.71530866', '0.02531264', '0.59903848', '0.81076724', '0.28787689', '0.88339149', '0.60811302', '0.21326127', '0.4383516', '0.75098676', '0.82270053', '0.031163297', '0.67901558', '0.72181474', '0.76002889', '0.56734201', '0.18842256'] 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', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.09601245 0. ] [0. 0.27123811 0. ] [0. 0.06079926 0.5 ] [0.88755151 0. 0.7089814 ] [0.11294219 0.20610318 0.79031743] [0.16883567 0.21530866 0.36298398] [0.81116159 0.31076724 0.91020007] [0.17013022 0.10811302 0.55352171] [0.11565107 0.25098676 0.05400267] [0.80934856 0.17901558 0.34051185] [0.07160633 0.06734201 0.33163522]] spacegroup = 12 cell = [[14.372, 0, 0], [0, 22.0192, 0], [-2.2464020802873, 0, 4.508107356051]] ========================================= Step Time Energy fmax BFGS: 0 09:34:49 -108.448513 1.113503 BFGS: 1 09:34:49 -108.846401 0.915017 BFGS: 2 09:34:50 -109.442818 0.349079 BFGS: 3 09:34:50 -109.502962 0.295502 BFGS: 4 09:34:50 -109.611737 0.346365 BFGS: 5 09:34:50 -109.719153 0.285829 BFGS: 6 09:34:50 -109.777289 0.196628 BFGS: 7 09:34:50 -109.797446 0.141275 BFGS: 8 09:34:50 -109.809494 0.112380 BFGS: 9 09:34:50 -109.823945 0.115398 BFGS: 10 09:34:50 -109.836905 0.128732 BFGS: 11 09:34:51 -109.847686 0.120104 BFGS: 12 09:34:51 -109.858130 0.105223 BFGS: 13 09:34:51 -109.869300 0.115457 BFGS: 14 09:34:51 -109.879124 0.118204 BFGS: 15 09:34:51 -109.887501 0.102584 BFGS: 16 09:34:51 -109.897320 0.121934 BFGS: 17 09:34:51 -109.912078 0.130290 BFGS: 18 09:34:51 -109.931562 0.116430 BFGS: 19 09:34:51 -109.949721 0.124390 BFGS: 20 09:34:52 -109.962505 0.138587 BFGS: 21 09:34:52 -109.971545 0.118210 BFGS: 22 09:34:53 -109.980791 0.093953 BFGS: 23 09:34:53 -109.992139 0.102622 BFGS: 24 09:34:54 -110.004012 0.120002 BFGS: 25 09:34:54 -110.016648 0.129695 BFGS: 26 09:34:55 -110.032338 0.129318 BFGS: 27 09:34:56 -110.050402 0.113114 BFGS: 28 09:34:56 -110.064915 0.130653 BFGS: 29 09:34:56 -110.072486 0.134562 BFGS: 30 09:34:57 -110.076978 0.121173 BFGS: 31 09:34:57 -110.082419 0.091778 BFGS: 32 09:34:57 -110.089994 0.081720 BFGS: 33 09:34:58 -110.097938 0.088904 BFGS: 34 09:34:58 -110.103692 0.078885 BFGS: 35 09:34:58 -110.107467 0.083646 BFGS: 36 09:34:59 -110.111233 0.073327 BFGS: 37 09:34:59 -110.115751 0.068333 BFGS: 38 09:34:59 -110.120326 0.078816 BFGS: 39 09:34:59 -110.124243 0.082172 BFGS: 40 09:34:59 -110.127405 0.098183 BFGS: 41 09:34:59 -110.130155 0.089082 BFGS: 42 09:35:00 -110.133135 0.074773 BFGS: 43 09:35:00 -110.136918 0.100925 BFGS: 44 09:35:00 -110.141904 0.092259 BFGS: 45 09:35:01 -110.147732 0.091097 BFGS: 46 09:35:01 -110.152900 0.096778 BFGS: 47 09:35:01 -110.156447 0.068759 BFGS: 48 09:35:01 -110.159350 0.066136 BFGS: 49 09:35:02 -110.162754 0.064164 BFGS: 50 09:35:02 -110.166793 0.078272 BFGS: 51 09:35:03 -110.170930 0.072220 BFGS: 52 09:35:03 -110.174800 0.074309 BFGS: 53 09:35:03 -110.178341 0.065533 BFGS: 54 09:35:03 -110.181484 0.064883 BFGS: 55 09:35:03 -110.183806 0.062793 BFGS: 56 09:35:03 -110.185534 0.060380 BFGS: 57 09:35:03 -110.187460 0.057779 BFGS: 58 09:35:04 -110.190166 0.054993 BFGS: 59 09:35:04 -110.193459 0.052956 BFGS: 60 09:35:04 -110.196707 0.059732 BFGS: 61 09:35:04 -110.200013 0.081430 BFGS: 62 09:35:04 -110.203576 0.088294 BFGS: 63 09:35:04 -110.207371 0.083893 BFGS: 64 09:35:04 -110.211249 0.073491 BFGS: 65 09:35:04 -110.215056 0.062112 BFGS: 66 09:35:04 -110.218676 0.061059 BFGS: 67 09:35:04 -110.222050 0.057720 BFGS: 68 09:35:05 -110.225173 0.052816 BFGS: 69 09:35:05 -110.228074 0.054395 BFGS: 70 09:35:05 -110.230803 0.059337 BFGS: 71 09:35:05 -110.233413 0.061619 BFGS: 72 09:35:05 -110.235944 0.061091 BFGS: 73 09:35:05 -110.238419 0.057586 BFGS: 74 09:35:06 -110.240845 0.054663 BFGS: 75 09:35:06 -110.243212 0.054996 BFGS: 76 09:35:06 -110.245495 0.052193 BFGS: 77 09:35:06 -110.247650 0.043355 BFGS: 78 09:35:06 -110.249012 0.035518 BFGS: 79 09:35:06 -110.250393 0.035400 BFGS: 80 09:35:07 -110.251440 0.031269 BFGS: 81 09:35:07 -110.252200 0.024126 BFGS: 82 09:35:07 -110.252836 0.019881 BFGS: 83 09:35:08 -110.253259 0.018705 BFGS: 84 09:35:08 -110.253444 0.019080 BFGS: 85 09:35:08 -110.253528 0.019684 BFGS: 86 09:35:08 -110.253612 0.020029 BFGS: 87 09:35:08 -110.253719 0.020068 BFGS: 88 09:35:09 -110.253835 0.019755 BFGS: 89 09:35:09 -110.253955 0.019280 BFGS: 90 09:35:09 -110.254086 0.018842 BFGS: 91 09:35:09 -110.254224 0.018555 BFGS: 92 09:35:09 -110.254342 0.018457 BFGS: 93 09:35:09 -110.254435 0.018485 BFGS: 94 09:35:10 -110.254530 0.018513 BFGS: 95 09:35:10 -110.254670 0.018400 BFGS: 96 09:35:10 -110.254878 0.017924 BFGS: 97 09:35:10 -110.255141 0.021963 BFGS: 98 09:35:10 -110.255417 0.023499 BFGS: 99 09:35:10 -110.255691 0.018672 BFGS: 100 09:35:10 -110.256008 0.020309 BFGS: 101 09:35:10 -110.256440 0.027998 BFGS: 102 09:35:11 -110.257051 0.034269 BFGS: 103 09:35:11 -110.257808 0.032204 BFGS: 104 09:35:11 -110.258574 0.023930 BFGS: 105 09:35:11 -110.259247 0.018244 BFGS: 106 09:35:11 -110.259536 0.012753 BFGS: 107 09:35:12 -110.259688 0.011315 BFGS: 108 09:35:12 -110.259780 0.008498 BFGS: 109 09:35:12 -110.259876 0.007388 BFGS: 110 09:35:13 -110.259948 0.006617 BFGS: 111 09:35:13 -110.259998 0.007869 BFGS: 112 09:35:13 -110.260036 0.006685 BFGS: 113 09:35:13 -110.260077 0.004735 BFGS: 114 09:35:13 -110.260115 0.004225 BFGS: 115 09:35:14 -110.260141 0.005199 BFGS: 116 09:35:14 -110.260158 0.004638 BFGS: 117 09:35:14 -110.260175 0.002873 BFGS: 118 09:35:14 -110.260189 0.002415 BFGS: 119 09:35:15 -110.260197 0.002467 BFGS: 120 09:35:15 -110.260198 0.002472 BFGS: 121 09:35:15 -110.260199 0.002467 BFGS: 122 09:35:16 -110.260200 0.002457 BFGS: 123 09:35:16 -110.260200 0.002445 BFGS: 124 09:35:16 -110.260201 0.002437 BFGS: 125 09:35:16 -110.260202 0.002432 BFGS: 126 09:35:17 -110.260202 0.002426 BFGS: 127 09:35:17 -110.260203 0.002407 BFGS: 128 09:35:17 -110.260204 0.002353 BFGS: 129 09:35:17 -110.260207 0.002219 BFGS: 130 09:35:18 -110.260213 0.002989 BFGS: 131 09:35:18 -110.260222 0.004087 BFGS: 132 09:35:18 -110.260232 0.004564 BFGS: 133 09:35:19 -110.260242 0.004003 BFGS: 134 09:35:19 -110.260249 0.002638 BFGS: 135 09:35:19 -110.260253 0.001235 BFGS: 136 09:35:19 -110.260255 0.000721 BFGS: 137 09:35:20 -110.260255 0.000747 BFGS: 138 09:35:20 -110.260255 0.000763 BFGS: 139 09:35:20 -110.260255 0.000778 BFGS: 140 09:35:20 -110.260255 0.000801 BFGS: 141 09:35:21 -110.260255 0.000824 BFGS: 142 09:35:21 -110.260256 0.000837 BFGS: 143 09:35:21 -110.260256 0.001124 BFGS: 144 09:35:21 -110.260257 0.001482 BFGS: 145 09:35:21 -110.260258 0.001695 BFGS: 146 09:35:21 -110.260260 0.001471 BFGS: 147 09:35:22 -110.260261 0.000736 BFGS: 148 09:35:22 -110.260262 0.000187 BFGS: 149 09:35:22 -110.260262 0.000070 BFGS: 150 09:35:22 -110.260262 0.000021 BFGS: 151 09:35:22 -110.260262 0.000004 BFGS: 152 09:35:22 -110.260262 0.000001 BFGS: 153 09:35:23 -110.260262 0.000000 BFGS: 154 09:35:23 -110.260262 0.000000 BFGS: 155 09:35:23 -110.260262 0.000000 Minimization converged after 155 steps. Maximum force component: 3.8757433391128915e-09 eV/Angstrom Maximum stress component: 2.443231039398904e-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 = [[9.79755094e-36 8.89399642e-02 3.84721423e-35] [5.00000000e-01 5.88939964e-01 1.64748481e-16] [0.00000000e+00 9.11060036e-01 0.00000000e+00] [5.00000000e-01 4.11060036e-01 1.61580241e-16] [0.00000000e+00 2.67647273e-01 0.00000000e+00] [5.00000000e-01 7.67647273e-01 1.64748481e-16] [3.37120032e-36 7.32352727e-01 6.59522439e-35] [5.00000000e-01 2.32352727e-01 1.61580241e-16] [9.32810182e-17 5.84887960e-02 5.00000000e-01] [5.00000000e-01 5.58488796e-01 5.00000000e-01] [9.32736783e-17 9.41511204e-01 5.00000000e-01] [5.00000000e-01 4.41511204e-01 5.00000000e-01] [8.84850890e-01 8.49308291e-36 6.64269411e-01] [1.15149110e-01 0.00000000e+00 3.35730589e-01] [3.84850890e-01 5.00000000e-01 6.64269411e-01] [6.15149110e-01 5.00000000e-01 3.35730589e-01] [1.12032540e-01 2.14682351e-01 7.41734325e-01] [8.87967460e-01 2.14682351e-01 2.58265675e-01] [6.12032540e-01 7.14682351e-01 7.41734325e-01] [3.87967460e-01 7.14682351e-01 2.58265675e-01] [8.87967460e-01 7.85317649e-01 2.58265675e-01] [1.12032540e-01 7.85317649e-01 7.41734325e-01] [3.87967460e-01 2.85317649e-01 2.58265675e-01] [6.12032540e-01 2.85317649e-01 7.41734325e-01] [1.68581086e-01 2.04419435e-01 3.08018299e-01] [8.31418914e-01 2.04419435e-01 6.91981701e-01] [6.68581086e-01 7.04419435e-01 3.08018299e-01] [3.31418914e-01 7.04419435e-01 6.91981701e-01] [8.31418914e-01 7.95580565e-01 6.91981701e-01] [1.68581086e-01 7.95580565e-01 3.08018299e-01] [3.31418914e-01 2.95580565e-01 6.91981701e-01] [6.68581086e-01 2.95580565e-01 3.08018299e-01] [8.07272452e-01 3.04300449e-01 8.74637256e-01] [1.92727548e-01 3.04300449e-01 1.25362744e-01] [3.07272452e-01 8.04300449e-01 8.74637256e-01] [6.92727548e-01 8.04300449e-01 1.25362744e-01] [1.92727548e-01 6.95699551e-01 1.25362744e-01] [8.07272452e-01 6.95699551e-01 8.74637256e-01] [6.92727548e-01 1.95699551e-01 1.25362744e-01] [3.07272452e-01 1.95699551e-01 8.74637256e-01] [1.64125297e-01 1.11270273e-01 5.65727400e-01] [8.35874703e-01 1.11270273e-01 4.34272600e-01] [6.64125297e-01 6.11270273e-01 5.65727400e-01] [3.35874703e-01 6.11270273e-01 4.34272600e-01] [8.35874703e-01 8.88729727e-01 4.34272600e-01] [1.64125297e-01 8.88729727e-01 5.65727400e-01] [3.35874703e-01 3.88729727e-01 4.34272600e-01] [6.64125297e-01 3.88729727e-01 5.65727400e-01] [1.13652472e-01 2.48863652e-01 3.20184277e-02] [8.86347528e-01 2.48863652e-01 9.67981572e-01] [6.13652472e-01 7.48863652e-01 3.20184277e-02] [3.86347528e-01 7.48863652e-01 9.67981572e-01] [8.86347528e-01 7.51136348e-01 9.67981572e-01] [1.13652472e-01 7.51136348e-01 3.20184277e-02] [3.86347528e-01 2.51136348e-01 9.67981572e-01] [6.13652472e-01 2.51136348e-01 3.20184277e-02] [8.12490145e-01 1.80342941e-01 3.70660456e-01] [1.87509855e-01 1.80342941e-01 6.29339544e-01] [3.12490145e-01 6.80342941e-01 3.70660456e-01] [6.87509855e-01 6.80342941e-01 6.29339544e-01] [1.87509855e-01 8.19657059e-01 6.29339544e-01] [8.12490145e-01 8.19657059e-01 3.70660456e-01] [6.87509855e-01 3.19657059e-01 6.29339544e-01] [3.12490145e-01 3.19657059e-01 3.70660456e-01] [7.42250130e-02 6.61723862e-02 3.47053825e-01] [9.25774987e-01 6.61723862e-02 6.52946175e-01] [5.74225013e-01 5.66172386e-01 3.47053825e-01] [4.25774987e-01 5.66172386e-01 6.52946175e-01] [9.25774987e-01 9.33827614e-01 6.52946175e-01] [7.42250130e-02 9.33827614e-01 3.47053825e-01] [4.25774987e-01 4.33827614e-01 6.52946175e-01] [5.74225013e-01 4.33827614e-01 3.47053825e-01]] cellpar = Cell([[14.282227095237474, 4.990600668031852e-20, -0.16591073192057967], [1.1871769090759886e-19, 22.676452886727397, 9.421718180365543e-19], [-2.2850018920485073, 1.2064267589402461e-19, 4.406826907081017]]) forces = [[ 3.64805218e-30 6.96820185e-10 2.89518093e-29] [ 3.64805218e-30 6.96820185e-10 2.89518093e-29] [-3.64805218e-30 -6.96820185e-10 -2.89518093e-29] [-3.64805218e-30 -6.96820185e-10 -2.89518093e-29] [ 7.61920533e-30 1.45535639e-09 6.04678248e-29] [ 7.61920533e-30 1.45535639e-09 6.04678248e-29] [-7.61920533e-30 -1.45535639e-09 -6.04678248e-29] [-7.61920533e-30 -1.45535639e-09 -6.04678248e-29] [-5.60831621e-30 -1.07125330e-09 -4.45089307e-29] [-5.60831621e-30 -1.07125330e-09 -4.45089307e-29] [ 5.60831621e-30 1.07125330e-09 4.45089307e-29] [ 5.60831621e-30 1.07125330e-09 4.45089307e-29] [-2.50719199e-09 4.46678401e-30 4.79579274e-10] [ 2.50719199e-09 -4.46678401e-30 -4.79579274e-10] [-2.50719199e-09 4.46678401e-30 4.79579274e-10] [ 2.50719199e-09 -4.46678401e-30 -4.79579274e-10] [-5.75513074e-10 -5.20512154e-10 -5.11082018e-10] [ 5.75513074e-10 -5.20512154e-10 5.11082018e-10] [-5.75513074e-10 -5.20512154e-10 -5.11082018e-10] [ 5.75513074e-10 -5.20512154e-10 5.11082018e-10] [ 5.75513074e-10 5.20512154e-10 5.11082018e-10] [-5.75513074e-10 5.20512154e-10 -5.11082018e-10] [ 5.75513074e-10 5.20512154e-10 5.11082018e-10] [-5.75513074e-10 5.20512154e-10 -5.11082018e-10] [-9.02919621e-10 -1.82841710e-10 7.21848849e-10] [ 9.02919621e-10 -1.82841710e-10 -7.21848849e-10] [-9.02919621e-10 -1.82841710e-10 7.21848849e-10] [ 9.02919621e-10 -1.82841710e-10 -7.21848849e-10] [ 9.02919621e-10 1.82841710e-10 -7.21848849e-10] [-9.02919621e-10 1.82841710e-10 7.21848849e-10] [ 9.02919621e-10 1.82841710e-10 -7.21848849e-10] [-9.02919621e-10 1.82841710e-10 7.21848849e-10] [-3.57846472e-11 2.11560895e-09 1.84936475e-10] [ 3.57846472e-11 2.11560895e-09 -1.84936475e-10] [-3.57846472e-11 2.11560895e-09 1.84936475e-10] [ 3.57846472e-11 2.11560895e-09 -1.84936475e-10] [ 3.57846472e-11 -2.11560895e-09 -1.84936475e-10] [-3.57846472e-11 -2.11560895e-09 1.84936475e-10] [ 3.57846472e-11 -2.11560895e-09 -1.84936475e-10] [-3.57846472e-11 -2.11560895e-09 1.84936475e-10] [ 1.33643248e-09 -1.81600508e-09 2.10200322e-10] [-1.33643248e-09 -1.81600508e-09 -2.10200322e-10] [ 1.33643248e-09 -1.81600508e-09 2.10200322e-10] [-1.33643248e-09 -1.81600508e-09 -2.10200322e-10] [-1.33643248e-09 1.81600508e-09 -2.10200322e-10] [ 1.33643248e-09 1.81600508e-09 2.10200322e-10] [-1.33643248e-09 1.81600508e-09 -2.10200322e-10] [ 1.33643248e-09 1.81600508e-09 2.10200322e-10] [-3.54392287e-11 -1.19071991e-09 -6.99248388e-10] [ 3.54392287e-11 -1.19071991e-09 6.99248388e-10] [-3.54392287e-11 -1.19071991e-09 -6.99248388e-10] [ 3.54392287e-11 -1.19071991e-09 6.99248388e-10] [ 3.54392287e-11 1.19071991e-09 6.99248388e-10] [-3.54392287e-11 1.19071991e-09 -6.99248388e-10] [ 3.54392287e-11 1.19071991e-09 6.99248388e-10] [-3.54392287e-11 1.19071991e-09 -6.99248388e-10] [-1.11516291e-09 3.87574334e-09 -5.30177042e-10] [ 1.11516291e-09 3.87574334e-09 5.30177042e-10] [-1.11516291e-09 3.87574334e-09 -5.30177042e-10] [ 1.11516291e-09 3.87574334e-09 5.30177042e-10] [ 1.11516291e-09 -3.87574334e-09 5.30177042e-10] [-1.11516291e-09 -3.87574334e-09 -5.30177042e-10] [ 1.11516291e-09 -3.87574334e-09 5.30177042e-10] [-1.11516291e-09 -3.87574334e-09 -5.30177042e-10] [-1.31177419e-09 3.84194204e-10 -5.04781738e-10] [ 1.31177419e-09 3.84194204e-10 5.04781738e-10] [-1.31177419e-09 3.84194204e-10 -5.04781738e-10] [ 1.31177419e-09 3.84194204e-10 5.04781738e-10] [ 1.31177419e-09 -3.84194204e-10 5.04781738e-10] [-1.31177419e-09 -3.84194204e-10 -5.04781738e-10] [ 1.31177419e-09 -3.84194204e-10 5.04781738e-10] [-1.31177419e-09 -3.84194204e-10 -5.04781738e-10]] stress = [-3.06889569e-11 -2.44323104e-10 -1.19834762e-10 -7.19887291e-31 -2.64036927e-11 -3.03799016e-30] energy per atom = -1.531392524954972 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0