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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 14:50:47 -539.952166 1.978117 BFGS: 1 14:50:47 -541.207001 1.007379 BFGS: 2 14:50:47 -541.741973 0.610324 BFGS: 3 14:50:47 -541.940738 0.443480 BFGS: 4 14:50:47 -542.036722 0.364097 BFGS: 5 14:50:47 -542.084709 0.368322 BFGS: 6 14:50:47 -542.128076 0.361653 BFGS: 7 14:50:48 -542.151290 0.352529 BFGS: 8 14:50:48 -542.167524 0.342518 BFGS: 9 14:50:48 -542.186761 0.327065 BFGS: 10 14:50:48 -542.209151 0.307606 BFGS: 11 14:50:48 -542.230802 0.288950 BFGS: 12 14:50:48 -542.251868 0.275880 BFGS: 13 14:50:48 -542.272882 0.267635 BFGS: 14 14:50:48 -542.293583 0.262199 BFGS: 15 14:50:48 -542.312819 0.257929 BFGS: 16 14:50:48 -542.329228 0.254096 BFGS: 17 14:50:48 -542.341865 0.249985 BFGS: 18 14:50:48 -542.350949 0.244582 BFGS: 19 14:50:48 -542.358239 0.237118 BFGS: 20 14:50:48 -542.368490 0.223474 BFGS: 21 14:50:48 -542.380084 0.205836 BFGS: 22 14:50:48 -542.392158 0.185927 BFGS: 23 14:50:48 -542.403855 0.165088 BFGS: 24 14:50:48 -542.414649 0.144143 BFGS: 25 14:50:48 -542.424306 0.123543 BFGS: 26 14:50:48 -542.432805 0.103580 BFGS: 27 14:50:48 -542.440280 0.084560 BFGS: 28 14:50:48 -542.446963 0.080154 BFGS: 29 14:50:48 -542.453215 0.086671 BFGS: 30 14:50:49 -542.459388 0.097308 BFGS: 31 14:50:49 -542.465763 0.104324 BFGS: 32 14:50:49 -542.472520 0.107562 BFGS: 33 14:50:49 -542.479732 0.106924 BFGS: 34 14:50:49 -542.487376 0.108493 BFGS: 35 14:50:49 -542.495344 0.119013 BFGS: 36 14:50:49 -542.503429 0.129199 BFGS: 37 14:50:49 -542.511285 0.138687 BFGS: 38 14:50:49 -542.518313 0.147135 BFGS: 39 14:50:49 -542.522364 0.149133 BFGS: 40 14:50:49 -542.524191 0.143755 BFGS: 41 14:50:49 -542.526780 0.129461 BFGS: 42 14:50:49 -542.528499 0.119547 BFGS: 43 14:50:49 -542.531919 0.104786 BFGS: 44 14:50:49 -542.538058 0.101008 BFGS: 45 14:50:49 -542.544878 0.099920 BFGS: 46 14:50:49 -542.551872 0.117533 BFGS: 47 14:50:50 -542.559021 0.130569 BFGS: 48 14:50:50 -542.566209 0.138734 BFGS: 49 14:50:50 -542.573332 0.143116 BFGS: 50 14:50:50 -542.580341 0.144447 BFGS: 51 14:50:50 -542.587121 0.143378 BFGS: 52 14:50:50 -542.593629 0.140403 BFGS: 53 14:50:51 -542.599863 0.135647 BFGS: 54 14:50:51 -542.605799 0.129170 BFGS: 55 14:50:51 -542.611394 0.121075 BFGS: 56 14:50:51 -542.616614 0.111440 BFGS: 57 14:50:51 -542.621426 0.100286 BFGS: 58 14:50:51 -542.625791 0.087600 BFGS: 59 14:50:52 -542.629669 0.073317 BFGS: 60 14:50:52 -542.633013 0.057329 BFGS: 61 14:50:52 -542.635766 0.046206 BFGS: 62 14:50:52 -542.637862 0.039929 BFGS: 63 14:50:52 -542.638984 0.031210 BFGS: 64 14:50:53 -542.639884 0.021109 BFGS: 65 14:50:53 -542.640781 0.018968 BFGS: 66 14:50:53 -542.641104 0.017153 BFGS: 67 14:50:53 -542.641258 0.016799 BFGS: 68 14:50:53 -542.641394 0.017434 BFGS: 69 14:50:53 -542.641536 0.018144 BFGS: 70 14:50:54 -542.641643 0.018547 BFGS: 71 14:50:54 -542.641737 0.018792 BFGS: 72 14:50:54 -542.641854 0.019044 BFGS: 73 14:50:54 -542.642031 0.019325 BFGS: 74 14:50:54 -542.642297 0.021830 BFGS: 75 14:50:54 -542.642696 0.031143 BFGS: 76 14:50:54 -542.643271 0.036766 BFGS: 77 14:50:55 -542.643953 0.033153 BFGS: 78 14:50:55 -542.644464 0.021510 BFGS: 79 14:50:55 -542.644670 0.018125 BFGS: 80 14:50:55 -542.644735 0.015776 BFGS: 81 14:50:55 -542.644777 0.014405 BFGS: 82 14:50:55 -542.644835 0.013111 BFGS: 83 14:50:55 -542.644906 0.012236 BFGS: 84 14:50:56 -542.644974 0.012078 BFGS: 85 14:50:56 -542.645026 0.012510 BFGS: 86 14:50:56 -542.645065 0.012950 BFGS: 87 14:50:56 -542.645102 0.013032 BFGS: 88 14:50:56 -542.645154 0.012557 BFGS: 89 14:50:56 -542.645237 0.011213 BFGS: 90 14:50:57 -542.645373 0.011901 BFGS: 91 14:50:57 -542.645554 0.011452 BFGS: 92 14:50:57 -542.645709 0.008489 BFGS: 93 14:50:57 -542.645775 0.004931 BFGS: 94 14:50:57 -542.645789 0.004377 BFGS: 95 14:50:57 -542.645791 0.004198 BFGS: 96 14:50:58 -542.645793 0.004170 BFGS: 97 14:50:58 -542.645794 0.004188 BFGS: 98 14:50:58 -542.645796 0.004187 BFGS: 99 14:50:58 -542.645798 0.004093 BFGS: 100 14:50:58 -542.645804 0.004829 BFGS: 101 14:50:58 -542.645815 0.006127 BFGS: 102 14:50:59 -542.645830 0.006029 BFGS: 103 14:50:59 -542.645844 0.003732 BFGS: 104 14:50:59 -542.645850 0.001868 BFGS: 105 14:50:59 -542.645851 0.000594 BFGS: 106 14:50:59 -542.645851 0.000164 BFGS: 107 14:50:59 -542.645851 0.000045 BFGS: 108 14:50:59 -542.645851 0.000010 BFGS: 109 14:51:00 -542.645851 0.000002 BFGS: 110 14:51:00 -542.645851 0.000001 BFGS: 111 14:51:00 -542.645851 0.000000 BFGS: 112 14:51:00 -542.645851 0.000000 BFGS: 113 14:51:00 -542.645851 0.000000 BFGS: 114 14:51:00 -542.645851 0.000000 BFGS: 115 14:51:00 -542.645851 0.000000 BFGS: 116 14:51:01 -542.645851 0.000000 Minimization converged after 116 steps. Maximum force component: 9.504383835512445e-09 eV/Angstrom Maximum stress component: 1.2255147912713778e-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 = [[0.00000000e+00 8.88070466e-02 0.00000000e+00] [5.00000000e-01 5.88807047e-01 1.52654382e-16] [0.00000000e+00 9.11192953e-01 0.00000000e+00] [5.00000000e-01 4.11192953e-01 1.52654382e-16] [0.00000000e+00 2.66432371e-01 0.00000000e+00] [5.00000000e-01 7.66432371e-01 1.52654382e-16] [0.00000000e+00 7.33567629e-01 0.00000000e+00] [5.00000000e-01 2.33567629e-01 1.52654382e-16] [1.08392695e-16 6.12934947e-02 5.00000000e-01] [5.00000000e-01 5.61293495e-01 5.00000000e-01] [1.08393227e-16 9.38706505e-01 5.00000000e-01] [5.00000000e-01 4.38706505e-01 5.00000000e-01] [8.85225254e-01 8.06730871e-17 6.73227017e-01] [1.14774746e-01 8.06730871e-17 3.26772983e-01] [3.85225254e-01 5.00000000e-01 6.73227017e-01] [6.14774746e-01 5.00000000e-01 3.26772983e-01] [1.15361834e-01 2.11426387e-01 7.62040342e-01] [8.84638166e-01 2.11426387e-01 2.37959658e-01] [6.15361834e-01 7.11426387e-01 7.62040342e-01] [3.84638166e-01 7.11426387e-01 2.37959658e-01] [8.84638166e-01 7.88573613e-01 2.37959658e-01] [1.15361834e-01 7.88573613e-01 7.62040342e-01] [3.84638166e-01 2.88573613e-01 2.37959658e-01] [6.15361834e-01 2.88573613e-01 7.62040342e-01] [1.69678465e-01 2.07667309e-01 3.27277532e-01] [8.30321535e-01 2.07667309e-01 6.72722468e-01] [6.69678465e-01 7.07667309e-01 3.27277532e-01] [3.30321535e-01 7.07667309e-01 6.72722468e-01] [8.30321535e-01 7.92332691e-01 6.72722468e-01] [1.69678465e-01 7.92332691e-01 3.27277532e-01] [3.30321535e-01 2.92332691e-01 6.72722468e-01] [6.69678465e-01 2.92332691e-01 3.27277532e-01] [8.09982279e-01 3.06435910e-01 8.89132747e-01] [1.90017721e-01 3.06435910e-01 1.10867253e-01] [3.09982279e-01 8.06435910e-01 8.89132747e-01] [6.90017721e-01 8.06435910e-01 1.10867253e-01] [1.90017721e-01 6.93564090e-01 1.10867253e-01] [8.09982279e-01 6.93564090e-01 8.89132747e-01] [6.90017721e-01 1.93564090e-01 1.10867253e-01] [3.09982279e-01 1.93564090e-01 8.89132747e-01] [1.66932855e-01 1.10068792e-01 5.58861693e-01] [8.33067145e-01 1.10068792e-01 4.41138307e-01] [6.66932855e-01 6.10068792e-01 5.58861693e-01] [3.33067145e-01 6.10068792e-01 4.41138307e-01] [8.33067145e-01 8.89931208e-01 4.41138307e-01] [1.66932855e-01 8.89931208e-01 5.58861693e-01] [3.33067145e-01 3.89931208e-01 4.41138307e-01] [6.66932855e-01 3.89931208e-01 5.58861693e-01] [1.14457680e-01 2.48967182e-01 3.65671025e-02] [8.85542320e-01 2.48967182e-01 9.63432898e-01] [6.14457680e-01 7.48967182e-01 3.65671025e-02] [3.85542320e-01 7.48967182e-01 9.63432898e-01] [8.85542320e-01 7.51032818e-01 9.63432898e-01] [1.14457680e-01 7.51032818e-01 3.65671025e-02] [3.85542320e-01 2.51032818e-01 9.63432898e-01] [6.14457680e-01 2.51032818e-01 3.65671025e-02] [8.09826661e-01 1.79176169e-01 3.58388480e-01] [1.90173339e-01 1.79176169e-01 6.41611520e-01] [3.09826661e-01 6.79176169e-01 3.58388480e-01] [6.90173339e-01 6.79176169e-01 6.41611520e-01] [1.90173339e-01 8.20823831e-01 6.41611520e-01] [8.09826661e-01 8.20823831e-01 3.58388480e-01] [6.90173339e-01 3.20823831e-01 6.41611520e-01] [3.09826661e-01 3.20823831e-01 3.58388480e-01] [7.39909308e-02 6.61256407e-02 3.42113068e-01] [9.26009069e-01 6.61256407e-02 6.57886932e-01] [5.73990931e-01 5.66125641e-01 3.42113068e-01] [4.26009069e-01 5.66125641e-01 6.57886932e-01] [9.26009069e-01 9.33874359e-01 6.57886932e-01] [7.39909308e-02 9.33874359e-01 3.42113068e-01] [4.26009069e-01 4.33874359e-01 6.57886932e-01] [5.73990931e-01 4.33874359e-01 3.42113068e-01]] cellpar = Cell([[14.339644934200624, -2.4715478520509123e-21, -0.14867833806798472], [-8.679543286632198e-21, 22.64019299816467, -6.1180148354441326e-18], [-2.288138488551575, -1.2377065684170865e-18, 4.478307107727744]]) forces = [[-2.77365223e-30 7.23494539e-09 -1.95508507e-27] [-2.77365223e-30 7.23494539e-09 -1.95508507e-27] [ 2.77365223e-30 -7.23494539e-09 1.95508507e-27] [ 2.77365223e-30 -7.23494539e-09 1.95508507e-27] [ 1.11842882e-30 -2.91737058e-09 7.88355316e-28] [ 1.11842882e-30 -2.91737058e-09 7.88355316e-28] [-1.11842882e-30 2.91737058e-09 -7.88355316e-28] [-1.11842882e-30 2.91737058e-09 -7.88355316e-28] [ 3.64368409e-30 -9.50438384e-09 2.56835095e-27] [ 3.46693432e-30 -9.50438384e-09 2.56835279e-27] [-3.64368409e-30 9.50438384e-09 -2.56835095e-27] [-3.46693432e-30 9.50438384e-09 -2.56835279e-27] [ 3.41881790e-09 2.04313685e-27 -7.38860183e-09] [-3.41881790e-09 -2.04313685e-27 7.38860183e-09] [ 3.41881790e-09 2.04313685e-27 -7.38860183e-09] [-3.41881790e-09 -2.04313685e-27 7.38860183e-09] [-2.29147797e-09 -1.73696477e-10 2.60771029e-09] [ 2.29147797e-09 -1.73696477e-10 -2.60771029e-09] [-2.29147797e-09 -1.73696477e-10 2.60771029e-09] [ 2.29147797e-09 -1.73696477e-10 -2.60771029e-09] [ 2.29147797e-09 1.73696477e-10 -2.60771029e-09] [-2.29147797e-09 1.73696477e-10 2.60771029e-09] [ 2.29147797e-09 1.73696477e-10 -2.60771029e-09] [-2.29147797e-09 1.73696477e-10 2.60771029e-09] [-5.61162476e-10 -6.16223902e-09 -4.24587009e-09] [ 5.61162476e-10 -6.16223902e-09 4.24587009e-09] [-5.61162476e-10 -6.16223902e-09 -4.24587009e-09] [ 5.61162476e-10 -6.16223902e-09 4.24587009e-09] [ 5.61162476e-10 6.16223902e-09 4.24587009e-09] [-5.61162476e-10 6.16223902e-09 -4.24587009e-09] [ 5.61162476e-10 6.16223902e-09 4.24587009e-09] [-5.61162476e-10 6.16223902e-09 -4.24587009e-09] [ 7.35380323e-10 1.78759918e-09 2.28956434e-09] [-7.35380323e-10 1.78759918e-09 -2.28956434e-09] [ 7.35380323e-10 1.78759918e-09 2.28956434e-09] [-7.35380323e-10 1.78759918e-09 -2.28956434e-09] [-7.35380323e-10 -1.78759918e-09 -2.28956434e-09] [ 7.35380323e-10 -1.78759918e-09 2.28956434e-09] [-7.35380323e-10 -1.78759918e-09 -2.28956434e-09] [ 7.35380323e-10 -1.78759918e-09 2.28956434e-09] [ 1.43435243e-09 4.03270112e-09 -3.97420821e-09] [-1.43435243e-09 4.03270112e-09 3.97420821e-09] [ 1.43435243e-09 4.03270112e-09 -3.97420821e-09] [-1.43435243e-09 4.03270112e-09 3.97420821e-09] [-1.43435243e-09 -4.03270112e-09 3.97420821e-09] [ 1.43435243e-09 -4.03270112e-09 -3.97420821e-09] [-1.43435243e-09 -4.03270112e-09 3.97420821e-09] [ 1.43435243e-09 -4.03270112e-09 -3.97420821e-09] [-2.87010537e-09 2.21342055e-09 -7.38466256e-10] [ 2.87010537e-09 2.21342055e-09 7.38466256e-10] [-2.87010537e-09 2.21342055e-09 -7.38466256e-10] [ 2.87010537e-09 2.21342055e-09 7.38466256e-10] [ 2.87010537e-09 -2.21342055e-09 7.38466256e-10] [-2.87010537e-09 -2.21342055e-09 -7.38466256e-10] [ 2.87010537e-09 -2.21342055e-09 7.38466256e-10] [-2.87010537e-09 -2.21342055e-09 -7.38466256e-10] [ 2.58600263e-09 3.54205398e-10 -3.32403974e-09] [-2.58600263e-09 3.54205398e-10 3.32403974e-09] [ 2.58600263e-09 3.54205398e-10 -3.32403974e-09] [-2.58600263e-09 3.54205398e-10 3.32403974e-09] [-2.58600263e-09 -3.54205398e-10 3.32403974e-09] [ 2.58600263e-09 -3.54205398e-10 -3.32403974e-09] [-2.58600263e-09 -3.54205398e-10 3.32403974e-09] [ 2.58600263e-09 -3.54205398e-10 -3.32403974e-09] [ 2.01723184e-09 3.46589148e-09 9.07984449e-10] [-2.01723184e-09 3.46589148e-09 -9.07984449e-10] [ 2.01723184e-09 3.46589148e-09 9.07984449e-10] [-2.01723184e-09 3.46589148e-09 -9.07984449e-10] [-2.01723184e-09 -3.46589148e-09 -9.07984449e-10] [ 2.01723184e-09 -3.46589148e-09 9.07984449e-10] [-2.01723184e-09 -3.46589148e-09 -9.07984449e-10] [ 2.01723184e-09 -3.46589148e-09 9.07984449e-10]] stress = [ 1.22551479e-10 9.67146916e-11 -6.24142191e-12 -1.79895548e-32 1.43879612e-11 -4.47245299e-32] energy per atom = -7.536747929979926 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0