element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_8_4a10b_6b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', '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', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4908', '1.4535879', '0.85881916', '74.5131', '0.24616373', '0.28247793', '0.76543584', '0.69548932', '0.12025346', '0.74263471', '0.87659597', '0.28371303', '0.56039698', '0.62039546', '0.28702385', '0.18159256', '0.11548908', '0.51253531', '0.44394395', '0.62094608', '0.71536991', '0.65735817', '0.66553901', '0.8008207', '0.3120094', '0.16693981', '0.23371115', '0.68927164', '0.16138536', '0.77730289', '0.49671207', '0.77487926', '0.99715436', '0.74402029', '0.24996152', '0.0074115074', '0.82343831', '0.12956118', '0.48985132', '0.34851968', '0.66080169', '0.19405024', '0.35060109', '0.75463974', '0.10727636', '0.80605312', '0.102853', '0.66941363', '0.40261412', '0.60267515', '0.314305', '0.64676481', '0.7570245', '0.89628234', '0.19956881', '0.10065051', '0.32910572', '0.1007455', '0.10064773', '0.69174323'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75383627 0. 0.71752207] [0.23456416 0. 0.30451068] [0.87974654 0. 0.25736529] [0.12340403 0. 0.71628697] [0.43960302 0.62039546 0.71297615] [0.81840744 0.11548908 0.48746469] [0.55605605 0.62094608 0.28463009] [0.34264183 0.66553901 0.1991793 ] [0.6879906 0.16693981 0.76628885] [0.31072836 0.16138536 0.22269711] [0.50328793 0.77487926 0.00284564] [0.25597971 0.24996152 0.99258849] [0.17656169 0.12956118 0.51014868] [0.65148032 0.66080169 0.80594976] [0.64939891 0.75463974 0.89272364] [0.19394688 0.102853 0.33058637] [0.59738588 0.60267515 0.685695 ] [0.35323519 0.7570245 0.10371766] [0.80043119 0.10065051 0.67089428] [0.8992545 0.10064773 0.30825677]] spacegroup = 8 cell = [[10.4908, 0, 0], [0, 15.2493, 0], [2.405752492906, 0, 8.6825715679674]] ========================================= Step Time Energy fmax BFGS: 0 16:30:41 -546.577236 2.0908 BFGS: 1 16:30:41 -547.435676 0.9751 BFGS: 2 16:30:42 -547.694110 0.4044 BFGS: 3 16:30:42 -547.776762 0.3615 BFGS: 4 16:30:42 -547.823001 0.2537 BFGS: 5 16:30:42 -547.838187 0.2015 BFGS: 6 16:30:42 -547.849106 0.1334 BFGS: 7 16:30:42 -547.858257 0.1322 BFGS: 8 16:30:42 -547.873261 0.1775 BFGS: 9 16:30:42 -547.893170 0.1914 BFGS: 10 16:30:43 -547.915044 0.1815 BFGS: 11 16:30:43 -547.930928 0.1427 BFGS: 12 16:30:43 -547.940554 0.1098 BFGS: 13 16:30:43 -547.946342 0.1001 BFGS: 14 16:30:43 -547.949965 0.0941 BFGS: 15 16:30:43 -547.952883 0.0875 BFGS: 16 16:30:44 -547.956208 0.0818 BFGS: 17 16:30:44 -547.959964 0.0956 BFGS: 18 16:30:44 -547.963403 0.0805 BFGS: 19 16:30:44 -547.966029 0.0763 BFGS: 20 16:30:44 -547.968313 0.0620 BFGS: 21 16:30:44 -547.970777 0.0743 BFGS: 22 16:30:45 -547.973214 0.0556 BFGS: 23 16:30:45 -547.975359 0.0709 BFGS: 24 16:30:47 -547.977445 0.0727 BFGS: 25 16:30:48 -547.979784 0.0774 BFGS: 26 16:30:48 -547.982116 0.0860 BFGS: 27 16:30:48 -547.983928 0.0830 BFGS: 28 16:30:49 -547.985349 0.0701 BFGS: 29 16:30:49 -547.987123 0.0590 BFGS: 30 16:30:50 -547.990209 0.0939 BFGS: 31 16:30:50 -547.995403 0.1119 BFGS: 32 16:30:51 -548.002046 0.1373 BFGS: 33 16:30:51 -548.009591 0.1491 BFGS: 34 16:30:52 -548.016752 0.1247 BFGS: 35 16:30:52 -548.021589 0.0973 BFGS: 36 16:30:53 -548.024813 0.0577 BFGS: 37 16:30:53 -548.026988 0.0434 BFGS: 38 16:30:53 -548.028464 0.0445 BFGS: 39 16:30:54 -548.029615 0.0515 BFGS: 40 16:30:54 -548.030629 0.0552 BFGS: 41 16:30:55 -548.031508 0.0487 BFGS: 42 16:30:55 -548.032295 0.0487 BFGS: 43 16:30:56 -548.032994 0.0507 BFGS: 44 16:30:57 -548.033526 0.0507 BFGS: 45 16:30:57 -548.033914 0.0502 BFGS: 46 16:30:58 -548.034311 0.0483 BFGS: 47 16:30:58 -548.034869 0.0467 BFGS: 48 16:30:58 -548.035561 0.0464 BFGS: 49 16:30:59 -548.036135 0.0430 BFGS: 50 16:30:59 -548.036475 0.0415 BFGS: 51 16:30:59 -548.036734 0.0421 BFGS: 52 16:31:00 -548.037095 0.0406 BFGS: 53 16:31:00 -548.037635 0.0380 BFGS: 54 16:31:01 -548.038224 0.0324 BFGS: 55 16:31:01 -548.038691 0.0296 BFGS: 56 16:31:02 -548.039032 0.0236 BFGS: 57 16:31:03 -548.039343 0.0301 BFGS: 58 16:31:03 -548.039687 0.0422 BFGS: 59 16:31:04 -548.040091 0.0470 BFGS: 60 16:31:04 -548.040598 0.0414 BFGS: 61 16:31:05 -548.041224 0.0391 BFGS: 62 16:31:05 -548.041919 0.0344 BFGS: 63 16:31:05 -548.042596 0.0393 BFGS: 64 16:31:06 -548.043251 0.0457 BFGS: 65 16:31:06 -548.043924 0.0407 BFGS: 66 16:31:07 -548.044558 0.0355 BFGS: 67 16:31:07 -548.045038 0.0238 BFGS: 68 16:31:08 -548.045390 0.0248 BFGS: 69 16:31:08 -548.045758 0.0261 BFGS: 70 16:31:08 -548.046220 0.0377 BFGS: 71 16:31:08 -548.046728 0.0343 BFGS: 72 16:31:09 -548.047163 0.0229 BFGS: 73 16:31:09 -548.047529 0.0243 BFGS: 74 16:31:09 -548.047895 0.0254 BFGS: 75 16:31:10 -548.048240 0.0251 BFGS: 76 16:31:10 -548.048464 0.0164 BFGS: 77 16:31:11 -548.048578 0.0160 BFGS: 78 16:31:11 -548.048661 0.0165 BFGS: 79 16:31:11 -548.048761 0.0139 BFGS: 80 16:31:12 -548.048866 0.0140 BFGS: 81 16:31:12 -548.048948 0.0114 BFGS: 82 16:31:12 -548.049008 0.0097 BFGS: 83 16:31:12 -548.049064 0.0117 BFGS: 84 16:31:13 -548.049125 0.0107 BFGS: 85 16:31:13 -548.049181 0.0138 BFGS: 86 16:31:13 -548.049222 0.0118 BFGS: 87 16:31:14 -548.049250 0.0075 BFGS: 88 16:31:14 -548.049273 0.0088 BFGS: 89 16:31:14 -548.049296 0.0084 BFGS: 90 16:31:15 -548.049320 0.0079 BFGS: 91 16:31:15 -548.049344 0.0079 BFGS: 92 16:31:15 -548.049366 0.0080 BFGS: 93 16:31:16 -548.049385 0.0081 BFGS: 94 16:31:16 -548.049408 0.0081 BFGS: 95 16:31:16 -548.049442 0.0083 BFGS: 96 16:31:17 -548.049487 0.0102 BFGS: 97 16:31:17 -548.049531 0.0075 BFGS: 98 16:31:17 -548.049558 0.0069 BFGS: 99 16:31:18 -548.049574 0.0067 BFGS: 100 16:31:18 -548.049586 0.0064 BFGS: 101 16:31:18 -548.049597 0.0062 BFGS: 102 16:31:18 -548.049607 0.0060 BFGS: 103 16:31:19 -548.049614 0.0058 BFGS: 104 16:31:20 -548.049621 0.0057 BFGS: 105 16:31:20 -548.049629 0.0055 BFGS: 106 16:31:20 -548.049640 0.0051 BFGS: 107 16:31:21 -548.049655 0.0075 BFGS: 108 16:31:22 -548.049674 0.0086 BFGS: 109 16:31:22 -548.049695 0.0071 BFGS: 110 16:31:23 -548.049717 0.0067 BFGS: 111 16:31:23 -548.049739 0.0075 BFGS: 112 16:31:24 -548.049763 0.0071 BFGS: 113 16:31:24 -548.049787 0.0053 BFGS: 114 16:31:24 -548.049804 0.0052 BFGS: 115 16:31:25 -548.049812 0.0042 BFGS: 116 16:31:25 -548.049817 0.0030 BFGS: 117 16:31:25 -548.049821 0.0029 BFGS: 118 16:31:25 -548.049826 0.0030 BFGS: 119 16:31:26 -548.049830 0.0023 BFGS: 120 16:31:26 -548.049832 0.0014 BFGS: 121 16:31:26 -548.049833 0.0011 BFGS: 122 16:31:26 -548.049834 0.0011 BFGS: 123 16:31:27 -548.049834 0.0011 BFGS: 124 16:31:27 -548.049834 0.0010 BFGS: 125 16:31:27 -548.049834 0.0010 BFGS: 126 16:31:27 -548.049835 0.0010 BFGS: 127 16:31:27 -548.049835 0.0011 BFGS: 128 16:31:27 -548.049836 0.0015 BFGS: 129 16:31:27 -548.049837 0.0016 BFGS: 130 16:31:27 -548.049838 0.0011 BFGS: 131 16:31:28 -548.049838 0.0009 BFGS: 132 16:31:28 -548.049839 0.0005 BFGS: 133 16:31:28 -548.049839 0.0005 BFGS: 134 16:31:29 -548.049839 0.0005 BFGS: 135 16:31:29 -548.049839 0.0005 BFGS: 136 16:31:29 -548.049839 0.0006 BFGS: 137 16:31:29 -548.049839 0.0008 BFGS: 138 16:31:30 -548.049840 0.0009 BFGS: 139 16:31:30 -548.049840 0.0008 BFGS: 140 16:31:30 -548.049841 0.0006 BFGS: 141 16:31:30 -548.049841 0.0002 BFGS: 142 16:31:30 -548.049841 0.0001 BFGS: 143 16:31:30 -548.049841 0.0000 BFGS: 144 16:31:31 -548.049841 0.0000 BFGS: 145 16:31:31 -548.049841 0.0000 BFGS: 146 16:31:31 -548.049841 0.0000 BFGS: 147 16:31:31 -548.049841 0.0000 BFGS: 148 16:31:31 -548.049841 0.0000 BFGS: 149 16:31:31 -548.049841 0.0000 BFGS: 150 16:31:32 -548.049841 0.0000 BFGS: 151 16:31:32 -548.049841 0.0000 BFGS: 152 16:31:32 -548.049841 0.0000 BFGS: 153 16:31:32 -548.049841 0.0000 Minimization converged after 153 steps. Maximum force component: 7.401811847353679e-09 eV/Angstrom Maximum stress component: 3.4107487655831663e-11 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 = [[7.51026565e-01 3.81604103e-34 6.90229637e-01] [2.51026565e-01 5.00000000e-01 6.90229637e-01] [2.32830524e-01 2.54402735e-35 3.11680879e-01] [7.32830524e-01 5.00000000e-01 3.11680879e-01] [8.65933378e-01 0.00000000e+00 2.82465842e-01] [3.65933378e-01 5.00000000e-01 2.82465842e-01] [1.27622679e-01 4.32484650e-34 7.08484938e-01] [6.27622679e-01 5.00000000e-01 7.08484938e-01] [4.36918873e-01 6.13463942e-01 7.07948826e-01] [4.36918873e-01 3.86536058e-01 7.07948826e-01] [9.36918873e-01 1.13463942e-01 7.07948826e-01] [9.36918873e-01 8.86536058e-01 7.07948826e-01] [8.17461509e-01 1.26394516e-01 4.86297850e-01] [8.17461509e-01 8.73605484e-01 4.86297850e-01] [3.17461509e-01 6.26394516e-01 4.86297850e-01] [3.17461509e-01 3.73605484e-01 4.86297850e-01] [5.52356518e-01 6.16223210e-01 2.87682090e-01] [5.52356518e-01 3.83776790e-01 2.87682090e-01] [5.23565178e-02 1.16223210e-01 2.87682090e-01] [5.23565178e-02 8.83776790e-01 2.87682090e-01] [3.42337485e-01 6.65067774e-01 1.93798821e-01] [3.42337485e-01 3.34932226e-01 1.93798821e-01] [8.42337485e-01 1.65067774e-01 1.93798821e-01] [8.42337485e-01 8.34932226e-01 1.93798821e-01] [6.85623464e-01 1.65680488e-01 7.72448820e-01] [6.85623464e-01 8.34319512e-01 7.72448820e-01] [1.85623464e-01 6.65680488e-01 7.72448820e-01] [1.85623464e-01 3.34319512e-01 7.72448820e-01] [3.06728283e-01 1.63079061e-01 2.23447549e-01] [3.06728283e-01 8.36920939e-01 2.23447549e-01] [8.06728283e-01 6.63079061e-01 2.23447549e-01] [8.06728283e-01 3.36920939e-01 2.23447549e-01] [5.17175018e-01 7.73194199e-01 2.24111333e-02] [5.17175018e-01 2.26805801e-01 2.24111333e-02] [1.71750176e-02 2.73194199e-01 2.24111333e-02] [1.71750176e-02 7.26805801e-01 2.24111333e-02] [2.77152664e-01 2.44748277e-01 9.74940014e-01] [2.77152664e-01 7.55251723e-01 9.74940014e-01] [7.77152664e-01 7.44748277e-01 9.74940014e-01] [7.77152664e-01 2.55251723e-01 9.74940014e-01] [1.71076325e-01 1.29295351e-01 5.10609715e-01] [1.71076325e-01 8.70704649e-01 5.10609715e-01] [6.71076325e-01 6.29295351e-01 5.10609715e-01] [6.71076325e-01 3.70704649e-01 5.10609715e-01] [6.43557841e-01 6.63129614e-01 8.06987707e-01] [6.43557841e-01 3.36870386e-01 8.06987707e-01] [1.43557841e-01 1.63129614e-01 8.06987707e-01] [1.43557841e-01 8.36870386e-01 8.06987707e-01] [6.55387888e-01 7.54342935e-01 8.94229337e-01] [6.55387888e-01 2.45657065e-01 8.94229337e-01] [1.55387888e-01 2.54342935e-01 8.94229337e-01] [1.55387888e-01 7.45657065e-01 8.94229337e-01] [1.92864110e-01 1.03207177e-01 3.32134918e-01] [1.92864110e-01 8.96792823e-01 3.32134918e-01] [6.92864110e-01 6.03207177e-01 3.32134918e-01] [6.92864110e-01 3.96792823e-01 3.32134918e-01] [5.96140013e-01 6.02545111e-01 6.85232986e-01] [5.96140013e-01 3.97454889e-01 6.85232986e-01] [9.61400128e-02 1.02545111e-01 6.85232986e-01] [9.61400128e-02 8.97454889e-01 6.85232986e-01] [3.60063870e-01 7.57912770e-01 1.03714293e-01] [3.60063870e-01 2.42087230e-01 1.03714293e-01] [8.60063870e-01 2.57912770e-01 1.03714293e-01] [8.60063870e-01 7.42087230e-01 1.03714293e-01] [7.95264845e-01 1.02275488e-01 6.65565914e-01] [7.95264845e-01 8.97724512e-01 6.65565914e-01] [2.95264845e-01 6.02275488e-01 6.65565914e-01] [2.95264845e-01 3.97724512e-01 6.65565914e-01] [8.93349720e-01 1.02605113e-01 3.10604365e-01] [8.93349720e-01 8.97394887e-01 3.10604365e-01] [3.93349720e-01 6.02605113e-01 3.10604365e-01] [3.93349720e-01 3.97394887e-01 3.10604365e-01]] cellpar = Cell([[10.34126582588515, 5.332116780045092e-20, -0.019565508792929936], [8.065277563018301e-20, 15.14079589177166, -6.130500784710592e-18], [2.3549605074057003, -3.4634511869652166e-18, 8.672170561850672]]) forces = [[ 1.15611520e-09 -2.50229954e-27 6.25954562e-09] [ 1.15611520e-09 -2.50229954e-27 6.25954562e-09] [-5.27952042e-09 -1.33893998e-27 3.28461956e-09] [-5.27952042e-09 -1.33893998e-27 3.28461956e-09] [ 7.40181185e-09 2.75934543e-27 -6.80727974e-09] [ 7.40181185e-09 2.75934543e-27 -6.80727974e-09] [-1.95386914e-09 1.20869067e-27 -3.03888255e-09] [-1.95386914e-09 1.20869067e-27 -3.03888255e-09] [-6.55389963e-10 -2.20657484e-09 1.92469852e-09] [-6.55389963e-10 2.20657484e-09 1.92469852e-09] [-6.55389963e-10 -2.20657484e-09 1.92469852e-09] [-6.55389963e-10 2.20657484e-09 1.92469852e-09] [-1.56118957e-09 6.25907556e-09 2.02323738e-10] [-1.56118957e-09 -6.25907556e-09 2.02323738e-10] [-1.56118957e-09 6.25907556e-09 2.02323738e-10] [-1.56118957e-09 -6.25907556e-09 2.02323738e-10] [-1.24831230e-09 -6.40464091e-09 -1.39922887e-09] [-1.24831230e-09 6.40464091e-09 -1.39922887e-09] [-1.24831230e-09 -6.40464091e-09 -1.39922887e-09] [-1.24831230e-09 6.40464091e-09 -1.39922887e-09] [-1.03498115e-09 -9.96156378e-10 1.36677140e-09] [-1.03498115e-09 9.96156378e-10 1.36677140e-09] [-1.03498115e-09 -9.96156378e-10 1.36677140e-09] [-1.03498115e-09 9.96156378e-10 1.36677140e-09] [-2.77037888e-09 -1.27671100e-09 -3.00578711e-09] [-2.77037888e-09 1.27671100e-09 -3.00578711e-09] [-2.77037888e-09 -1.27671100e-09 -3.00578711e-09] [-2.77037888e-09 1.27671100e-09 -3.00578711e-09] [-4.36823997e-10 1.36561599e-09 -1.47105605e-09] [-4.36823997e-10 -1.36561599e-09 -1.47105605e-09] [-4.36823997e-10 1.36561599e-09 -1.47105605e-09] [-4.36823997e-10 -1.36561599e-09 -1.47105605e-09] [ 6.37031278e-10 -2.19556991e-09 -3.07142892e-09] [ 6.37031278e-10 2.19556991e-09 -3.07142892e-09] [ 6.37031278e-10 -2.19556991e-09 -3.07142892e-09] [ 6.37031278e-10 2.19556991e-09 -3.07142892e-09] [-3.31492024e-11 -3.88336718e-09 3.29028352e-09] [-3.31492024e-11 3.88336718e-09 3.29028352e-09] [-3.31492024e-11 -3.88336718e-09 3.29028352e-09] [-3.31492024e-11 3.88336718e-09 3.29028352e-09] [ 2.71688995e-09 -2.76775515e-09 -2.05406416e-10] [ 2.71688995e-09 2.76775515e-09 -2.05406416e-10] [ 2.71688995e-09 -2.76775515e-09 -2.05406416e-10] [ 2.71688995e-09 2.76775515e-09 -2.05406416e-10] [-9.70885575e-10 1.88961490e-09 3.00063793e-09] [-9.70885575e-10 -1.88961490e-09 3.00063793e-09] [-9.70885575e-10 1.88961490e-09 3.00063793e-09] [-9.70885575e-10 -1.88961490e-09 3.00063793e-09] [ 3.86028568e-09 4.11066972e-09 1.16220616e-10] [ 3.86028568e-09 -4.11066972e-09 1.16220616e-10] [ 3.86028568e-09 4.11066972e-09 1.16220616e-10] [ 3.86028568e-09 -4.11066972e-09 1.16220616e-10] [-2.32114716e-09 -3.39647171e-10 -1.42616558e-09] [-2.32114716e-09 3.39647171e-10 -1.42616558e-09] [-2.32114716e-09 -3.39647171e-10 -1.42616558e-09] [-2.32114716e-09 3.39647171e-10 -1.42616558e-09] [ 2.63918549e-10 1.54892341e-09 1.53777019e-09] [ 2.63918549e-10 -1.54892341e-09 1.53777019e-09] [ 2.63918549e-10 1.54892341e-09 1.53777019e-09] [ 2.63918549e-10 -1.54892341e-09 1.53777019e-09] [ 3.25371273e-09 -2.69829382e-09 -1.31083566e-09] [ 3.25371273e-09 2.69829382e-09 -1.31083566e-09] [ 3.25371273e-09 -2.69829382e-09 -1.31083566e-09] [ 3.25371273e-09 2.69829382e-09 -1.31083566e-09] [-5.00063331e-10 -4.77586141e-10 -1.09044740e-09] [-5.00063331e-10 4.77586141e-10 -1.09044740e-09] [-5.00063331e-10 -4.77586141e-10 -1.09044740e-09] [-5.00063331e-10 4.77586141e-10 -1.09044740e-09] [ 1.38212786e-10 1.61355131e-10 1.69264981e-09] [ 1.38212786e-10 -1.61355131e-10 1.69264981e-09] [ 1.38212786e-10 1.61355131e-10 1.69264981e-09] [ 1.38212786e-10 -1.61355131e-10 1.69264981e-09]] stress = [ 1.50689721e-11 2.45496715e-11 -3.41074877e-11 5.45105304e-27 8.98741771e-12 1.88676434e-31] energy per atom = -7.611803348168209 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0