element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_gh2i4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.178', '0.97388912', '0.53089293', '77.5653', '0.85547657', '0.75914073', '0.90156947', '0.88940569', '0.73338116', '0.38911088', '0.81119318', '0.87188646', '0.13432788', '0.37403541', '0.31896317', '0.79550105', '0.67100394', '0.82070635', '0.41129064', '0.84664328', '0.86136549', '0.46695906', '0.39701308', '0.38718031', '0.95531743', '0.76595522', '0.88793193', '0.34995355', '0.38750062', '0.28026395', '0.5883036'] 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. 0.85547657 0. ] [0. 0.75914073 0.5 ] [0.09843053 0. 0.11059431] [0.26661884 0. 0.61088912] [0.18880682 0.87188646 0.86567212] [0.62596459 0.31896317 0.20449895] [0.32899606 0.82070635 0.58870936] [0.15335672 0.86136549 0.53304094] [0.60298692 0.38718031 0.04468257] [0.23404478 0.88793193 0.65004645] [0.61249938 0.28026395 0.4116964 ]] spacegroup = 12 cell = [[14.178, 0, 0], [0, 13.8078, 0], [1.6207647411772, 0, 7.3504320045666]] ========================================= Step Time Energy fmax BFGS: 0 02:41:08 -547.126435 1.4364 BFGS: 1 02:41:08 -547.726816 0.8593 BFGS: 2 02:41:08 -548.017150 0.3891 BFGS: 3 02:41:08 -548.057782 0.2454 BFGS: 4 02:41:08 -548.082875 0.1604 BFGS: 5 02:41:08 -548.094103 0.1413 BFGS: 6 02:41:08 -548.108672 0.1329 BFGS: 7 02:41:08 -548.117665 0.1053 BFGS: 8 02:41:08 -548.124320 0.0970 BFGS: 9 02:41:08 -548.128549 0.0929 BFGS: 10 02:41:08 -548.132708 0.0921 BFGS: 11 02:41:08 -548.137592 0.1056 BFGS: 12 02:41:08 -548.143029 0.0981 BFGS: 13 02:41:08 -548.147372 0.1045 BFGS: 14 02:41:08 -548.150162 0.0805 BFGS: 15 02:41:08 -548.152185 0.0666 BFGS: 16 02:41:08 -548.154129 0.0655 BFGS: 17 02:41:08 -548.156202 0.0642 BFGS: 18 02:41:08 -548.158548 0.0633 BFGS: 19 02:41:08 -548.161504 0.0948 BFGS: 20 02:41:08 -548.165702 0.1415 BFGS: 21 02:41:08 -548.172011 0.1912 BFGS: 22 02:41:08 -548.178979 0.2132 BFGS: 23 02:41:08 -548.186776 0.2118 BFGS: 24 02:41:08 -548.194684 0.1946 BFGS: 25 02:41:08 -548.202229 0.1696 BFGS: 26 02:41:08 -548.209221 0.1427 BFGS: 27 02:41:08 -548.215640 0.1189 BFGS: 28 02:41:08 -548.221545 0.1022 BFGS: 29 02:41:08 -548.227020 0.0984 BFGS: 30 02:41:08 -548.232145 0.0950 BFGS: 31 02:41:08 -548.236912 0.0977 BFGS: 32 02:41:08 -548.241769 0.0956 BFGS: 33 02:41:08 -548.245730 0.0771 BFGS: 34 02:41:08 -548.248124 0.0699 BFGS: 35 02:41:08 -548.250166 0.0685 BFGS: 36 02:41:08 -548.251239 0.0674 BFGS: 37 02:41:08 -548.252191 0.0665 BFGS: 38 02:41:08 -548.253162 0.0658 BFGS: 39 02:41:08 -548.254432 0.0645 BFGS: 40 02:41:08 -548.256121 0.0620 BFGS: 41 02:41:08 -548.258467 0.0666 BFGS: 42 02:41:08 -548.261339 0.0744 BFGS: 43 02:41:08 -548.264109 0.0575 BFGS: 44 02:41:08 -548.266112 0.0452 BFGS: 45 02:41:08 -548.267370 0.0469 BFGS: 46 02:41:08 -548.268252 0.0527 BFGS: 47 02:41:08 -548.269094 0.0587 BFGS: 48 02:41:08 -548.270098 0.0564 BFGS: 49 02:41:08 -548.271234 0.0442 BFGS: 50 02:41:08 -548.272245 0.0290 BFGS: 51 02:41:08 -548.272935 0.0254 BFGS: 52 02:41:08 -548.273357 0.0224 BFGS: 53 02:41:08 -548.273633 0.0198 BFGS: 54 02:41:08 -548.273827 0.0192 BFGS: 55 02:41:08 -548.273961 0.0197 BFGS: 56 02:41:08 -548.274060 0.0193 BFGS: 57 02:41:08 -548.274139 0.0194 BFGS: 58 02:41:08 -548.274210 0.0187 BFGS: 59 02:41:08 -548.274293 0.0181 BFGS: 60 02:41:08 -548.274420 0.0170 BFGS: 61 02:41:09 -548.274605 0.0174 BFGS: 62 02:41:09 -548.274804 0.0201 BFGS: 63 02:41:09 -548.274937 0.0148 BFGS: 64 02:41:09 -548.275001 0.0139 BFGS: 65 02:41:09 -548.275045 0.0141 BFGS: 66 02:41:09 -548.275105 0.0144 BFGS: 67 02:41:09 -548.275205 0.0147 BFGS: 68 02:41:09 -548.275386 0.0177 BFGS: 69 02:41:09 -548.275701 0.0205 BFGS: 70 02:41:09 -548.276146 0.0196 BFGS: 71 02:41:09 -548.276549 0.0147 BFGS: 72 02:41:09 -548.276742 0.0120 BFGS: 73 02:41:09 -548.276800 0.0105 BFGS: 74 02:41:09 -548.276831 0.0096 BFGS: 75 02:41:09 -548.276881 0.0102 BFGS: 76 02:41:09 -548.276967 0.0115 BFGS: 77 02:41:09 -548.277124 0.0199 BFGS: 78 02:41:09 -548.277390 0.0290 BFGS: 79 02:41:09 -548.277784 0.0340 BFGS: 80 02:41:09 -548.278198 0.0301 BFGS: 81 02:41:09 -548.278468 0.0159 BFGS: 82 02:41:09 -548.278576 0.0092 BFGS: 83 02:41:09 -548.278606 0.0088 BFGS: 84 02:41:09 -548.278619 0.0091 BFGS: 85 02:41:09 -548.278630 0.0094 BFGS: 86 02:41:09 -548.278641 0.0097 BFGS: 87 02:41:09 -548.278660 0.0100 BFGS: 88 02:41:09 -548.278702 0.0119 BFGS: 89 02:41:09 -548.278798 0.0182 BFGS: 90 02:41:09 -548.279012 0.0263 BFGS: 91 02:41:09 -548.279432 0.0336 BFGS: 92 02:41:09 -548.279941 0.0329 BFGS: 93 02:41:09 -548.280453 0.0222 BFGS: 94 02:41:09 -548.280702 0.0071 BFGS: 95 02:41:09 -548.280739 0.0029 BFGS: 96 02:41:09 -548.280748 0.0025 BFGS: 97 02:41:09 -548.280751 0.0025 BFGS: 98 02:41:09 -548.280752 0.0025 BFGS: 99 02:41:09 -548.280753 0.0024 BFGS: 100 02:41:09 -548.280753 0.0024 BFGS: 101 02:41:09 -548.280755 0.0024 BFGS: 102 02:41:09 -548.280757 0.0023 BFGS: 103 02:41:09 -548.280764 0.0031 BFGS: 104 02:41:09 -548.280776 0.0042 BFGS: 105 02:41:09 -548.280791 0.0040 BFGS: 106 02:41:09 -548.280800 0.0020 BFGS: 107 02:41:09 -548.280803 0.0004 BFGS: 108 02:41:09 -548.280803 0.0000 BFGS: 109 02:41:09 -548.280803 0.0000 BFGS: 110 02:41:09 -548.280803 0.0000 BFGS: 111 02:41:09 -548.280803 0.0000 BFGS: 112 02:41:09 -548.280803 0.0000 BFGS: 113 02:41:09 -548.280803 0.0000 BFGS: 114 02:41:09 -548.280803 0.0000 BFGS: 115 02:41:09 -548.280803 0.0000 Minimization converged after 115 steps. Maximum force component: 5.570847738522283e-09 eV/Angstrom Maximum stress component: 4.5300818313402464e-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 = [[0.00000000e+00 8.65471381e-01 6.26837915e-34] [5.00000000e-01 3.65471381e-01 0.00000000e+00] [0.00000000e+00 1.34528619e-01 0.00000000e+00] [5.00000000e-01 6.34528619e-01 0.00000000e+00] [1.26717414e-16 7.85425350e-01 5.00000000e-01] [5.00000000e-01 2.85425350e-01 5.00000000e-01] [1.26766544e-16 2.14574650e-01 5.00000000e-01] [5.00000000e-01 7.14574650e-01 5.00000000e-01] [1.19077784e-01 0.00000000e+00 7.53887006e-02] [8.80922216e-01 8.47786723e-35 9.24611299e-01] [6.19077784e-01 5.00000000e-01 7.53887006e-02] [3.80922216e-01 5.00000000e-01 9.24611299e-01] [2.74180613e-01 5.65191149e-35 6.32065424e-01] [7.25819387e-01 0.00000000e+00 3.67934576e-01] [7.74180613e-01 5.00000000e-01 6.32065424e-01] [2.25819387e-01 5.00000000e-01 3.67934576e-01] [1.86534900e-01 8.60233240e-01 8.44407182e-01] [8.13465100e-01 8.60233240e-01 1.55592818e-01] [6.86534900e-01 3.60233240e-01 8.44407182e-01] [3.13465100e-01 3.60233240e-01 1.55592818e-01] [8.13465100e-01 1.39766760e-01 1.55592818e-01] [1.86534900e-01 1.39766760e-01 8.44407182e-01] [3.13465100e-01 6.39766760e-01 1.55592818e-01] [6.86534900e-01 6.39766760e-01 8.44407182e-01] [6.27557827e-01 3.18082592e-01 1.93415043e-01] [3.72442173e-01 3.18082592e-01 8.06584957e-01] [1.27557827e-01 8.18082592e-01 1.93415043e-01] [8.72442173e-01 8.18082592e-01 8.06584957e-01] [3.72442173e-01 6.81917408e-01 8.06584957e-01] [6.27557827e-01 6.81917408e-01 1.93415043e-01] [8.72442173e-01 1.81917408e-01 8.06584957e-01] [1.27557827e-01 1.81917408e-01 1.93415043e-01] [3.37006115e-01 8.17335849e-01 5.82323464e-01] [6.62993885e-01 8.17335849e-01 4.17676536e-01] [8.37006115e-01 3.17335849e-01 5.82323464e-01] [1.62993885e-01 3.17335849e-01 4.17676536e-01] [6.62993885e-01 1.82664151e-01 4.17676536e-01] [3.37006115e-01 1.82664151e-01 5.82323464e-01] [1.62993885e-01 6.82664151e-01 4.17676536e-01] [8.37006115e-01 6.82664151e-01 5.82323464e-01] [1.69368068e-01 8.66971058e-01 5.06082986e-01] [8.30631932e-01 8.66971058e-01 4.93917014e-01] [6.69368068e-01 3.66971058e-01 5.06082986e-01] [3.30631932e-01 3.66971058e-01 4.93917014e-01] [8.30631932e-01 1.33028942e-01 4.93917014e-01] [1.69368068e-01 1.33028942e-01 5.06082986e-01] [3.30631932e-01 6.33028942e-01 4.93917014e-01] [6.69368068e-01 6.33028942e-01 5.06082986e-01] [6.09113617e-01 3.85102017e-01 2.95659531e-02] [3.90886383e-01 3.85102017e-01 9.70434047e-01] [1.09113617e-01 8.85102017e-01 2.95659531e-02] [8.90886383e-01 8.85102017e-01 9.70434047e-01] [3.90886383e-01 6.14897983e-01 9.70434047e-01] [6.09113617e-01 6.14897983e-01 2.95659531e-02] [8.90886383e-01 1.14897983e-01 9.70434047e-01] [1.09113617e-01 1.14897983e-01 2.95659531e-02] [2.42392945e-01 8.86497067e-01 6.40307248e-01] [7.57607055e-01 8.86497067e-01 3.59692752e-01] [7.42392945e-01 3.86497067e-01 6.40307248e-01] [2.57607055e-01 3.86497067e-01 3.59692752e-01] [7.57607055e-01 1.13502933e-01 3.59692752e-01] [2.42392945e-01 1.13502933e-01 6.40307248e-01] [2.57607055e-01 6.13502933e-01 3.59692752e-01] [7.42392945e-01 6.13502933e-01 6.40307248e-01] [6.14045465e-01 2.88733474e-01 4.03222765e-01] [3.85954535e-01 2.88733474e-01 5.96777235e-01] [1.14045465e-01 7.88733474e-01 4.03222765e-01] [8.85954535e-01 7.88733474e-01 5.96777235e-01] [3.85954535e-01 7.11266526e-01 5.96777235e-01] [6.14045465e-01 7.11266526e-01 4.03222765e-01] [8.85954535e-01 2.11266526e-01 5.96777235e-01] [1.14045465e-01 2.11266526e-01 4.03222765e-01]] cellpar = Cell([[14.01077950664181, 1.241404928164829e-18, 0.026979138963263892], [1.205833892253461e-18, 13.630290907443912, 3.917017978195753e-18], [1.6150163189712488, 2.2541449106943078e-18, 7.376996738098033]]) forces = [[ 1.07514975e-28 1.21530867e-09 3.49250501e-28] [ 1.07514975e-28 1.21530867e-09 3.49250501e-28] [-1.07514975e-28 -1.21530867e-09 -3.49250501e-28] [-1.07514975e-28 -1.21530867e-09 -3.49250501e-28] [-1.74907988e-29 -1.97709384e-10 -5.68169245e-29] [-1.74907988e-29 -1.97709384e-10 -5.68169245e-29] [ 1.74907988e-29 1.97709384e-10 5.68169245e-29] [ 1.74907988e-29 1.97709384e-10 5.68169245e-29] [-1.36532045e-09 -7.35107932e-29 1.63153671e-10] [ 1.36532045e-09 7.35107932e-29 -1.63153671e-10] [-1.36532045e-09 -7.35107932e-29 1.63153671e-10] [ 1.36532045e-09 7.35107932e-29 -1.63153671e-10] [ 2.61193862e-09 -1.71817156e-28 -1.40350129e-09] [-2.61193862e-09 1.71817156e-28 1.40350129e-09] [ 2.61193862e-09 -1.71817156e-28 -1.40350129e-09] [-2.61193862e-09 1.71817156e-28 1.40350129e-09] [ 3.98086363e-10 -1.15837620e-09 1.68600838e-09] [-3.98086363e-10 -1.15837620e-09 -1.68600838e-09] [ 3.98086363e-10 -1.15837620e-09 1.68600838e-09] [-3.98086363e-10 -1.15837620e-09 -1.68600838e-09] [-3.98086363e-10 1.15837620e-09 -1.68600838e-09] [ 3.98086363e-10 1.15837620e-09 1.68600838e-09] [-3.98086363e-10 1.15837620e-09 -1.68600838e-09] [ 3.98086363e-10 1.15837620e-09 1.68600838e-09] [-1.13218001e-09 2.86657908e-09 -5.57084774e-09] [ 1.13218001e-09 2.86657908e-09 5.57084774e-09] [-1.13218001e-09 2.86657908e-09 -5.57084774e-09] [ 1.13218001e-09 2.86657908e-09 5.57084774e-09] [ 1.13218001e-09 -2.86657908e-09 5.57084774e-09] [-1.13218001e-09 -2.86657908e-09 -5.57084774e-09] [ 1.13218001e-09 -2.86657908e-09 5.57084774e-09] [-1.13218001e-09 -2.86657908e-09 -5.57084774e-09] [-1.76964049e-09 -6.73635861e-10 3.29123530e-10] [ 1.76964049e-09 -6.73635861e-10 -3.29123530e-10] [-1.76964049e-09 -6.73635861e-10 3.29123530e-10] [ 1.76964049e-09 -6.73635861e-10 -3.29123530e-10] [ 1.76964049e-09 6.73635861e-10 -3.29123530e-10] [-1.76964049e-09 6.73635861e-10 3.29123530e-10] [ 1.76964049e-09 6.73635861e-10 -3.29123530e-10] [-1.76964049e-09 6.73635861e-10 3.29123530e-10] [ 1.97032661e-09 -1.04501301e-09 3.18421419e-10] [-1.97032661e-09 -1.04501301e-09 -3.18421419e-10] [ 1.97032661e-09 -1.04501301e-09 3.18421419e-10] [-1.97032661e-09 -1.04501301e-09 -3.18421419e-10] [-1.97032661e-09 1.04501301e-09 -3.18421419e-10] [ 1.97032661e-09 1.04501301e-09 3.18421419e-10] [-1.97032661e-09 1.04501301e-09 -3.18421419e-10] [ 1.97032661e-09 1.04501301e-09 3.18421419e-10] [ 1.67670274e-09 -1.93786997e-09 2.14357197e-09] [-1.67670274e-09 -1.93786997e-09 -2.14357197e-09] [ 1.67670274e-09 -1.93786997e-09 2.14357197e-09] [-1.67670274e-09 -1.93786997e-09 -2.14357197e-09] [-1.67670274e-09 1.93786997e-09 -2.14357197e-09] [ 1.67670274e-09 1.93786997e-09 2.14357197e-09] [-1.67670274e-09 1.93786997e-09 -2.14357197e-09] [ 1.67670274e-09 1.93786997e-09 2.14357197e-09] [-5.57866870e-10 1.33418981e-10 -9.74704741e-10] [ 5.57866870e-10 1.33418981e-10 9.74704741e-10] [-5.57866870e-10 1.33418981e-10 -9.74704741e-10] [ 5.57866870e-10 1.33418981e-10 9.74704741e-10] [ 5.57866870e-10 -1.33418981e-10 9.74704741e-10] [-5.57866870e-10 -1.33418981e-10 -9.74704741e-10] [ 5.57866870e-10 -1.33418981e-10 9.74704741e-10] [-5.57866870e-10 -1.33418981e-10 -9.74704741e-10] [ 7.33083175e-10 -1.77954979e-09 1.16742626e-09] [-7.33083175e-10 -1.77954979e-09 -1.16742626e-09] [ 7.33083175e-10 -1.77954979e-09 1.16742626e-09] [-7.33083175e-10 -1.77954979e-09 -1.16742626e-09] [-7.33083175e-10 1.77954979e-09 -1.16742626e-09] [ 7.33083175e-10 1.77954979e-09 1.16742626e-09] [-7.33083175e-10 1.77954979e-09 -1.16742626e-09] [ 7.33083175e-10 1.77954979e-09 1.16742626e-09]] stress = [-1.35809450e-11 4.53008183e-11 -4.21744015e-12 -1.69064831e-30 1.45656612e-11 4.92905587e-30] energy per atom = -7.615011150602005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0