element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 23:33:34 -181.986656 0.3852 BFGS: 1 23:33:34 -181.994701 0.3905 BFGS: 2 23:33:34 -182.002305 0.3901 BFGS: 3 23:33:34 -182.012025 0.3647 BFGS: 4 23:33:34 -182.028024 0.2934 BFGS: 5 23:33:34 -182.043116 0.2373 BFGS: 6 23:33:34 -182.058270 0.2712 BFGS: 7 23:33:34 -182.073426 0.2912 BFGS: 8 23:33:34 -182.088663 0.3025 BFGS: 9 23:33:34 -182.104162 0.3084 BFGS: 10 23:33:34 -182.120047 0.3108 BFGS: 11 23:33:34 -182.136355 0.3109 BFGS: 12 23:33:34 -182.153063 0.3096 BFGS: 13 23:33:34 -182.170076 0.3262 BFGS: 14 23:33:34 -182.187478 0.3722 BFGS: 15 23:33:34 -182.205046 0.4162 BFGS: 16 23:33:34 -182.222806 0.4572 BFGS: 17 23:33:34 -182.240923 0.4936 BFGS: 18 23:33:34 -182.259145 0.5259 BFGS: 19 23:33:34 -182.277382 0.5542 BFGS: 20 23:33:34 -182.295298 0.5812 BFGS: 21 23:33:34 -182.313940 0.6007 BFGS: 22 23:33:34 -182.333052 0.6119 BFGS: 23 23:33:34 -182.352386 0.6145 BFGS: 24 23:33:34 -182.371935 0.6071 BFGS: 25 23:33:34 -182.391963 0.5871 BFGS: 26 23:33:34 -182.413228 0.5486 BFGS: 27 23:33:34 -182.437939 0.4738 BFGS: 28 23:33:34 -182.467437 0.3426 BFGS: 29 23:33:34 -182.499490 0.2888 BFGS: 30 23:33:34 -182.520303 0.3037 BFGS: 31 23:33:34 -182.536768 0.3093 BFGS: 32 23:33:34 -182.550400 0.3096 BFGS: 33 23:33:34 -182.561486 0.3051 BFGS: 34 23:33:34 -182.570342 0.2928 BFGS: 35 23:33:34 -182.576603 0.2789 BFGS: 36 23:33:34 -182.589517 0.2460 BFGS: 37 23:33:34 -182.600277 0.2152 BFGS: 38 23:33:34 -182.610039 0.1836 BFGS: 39 23:33:34 -182.618922 0.1525 BFGS: 40 23:33:34 -182.627454 0.1135 BFGS: 41 23:33:34 -182.634286 0.1119 BFGS: 42 23:33:34 -182.639012 0.0983 BFGS: 43 23:33:34 -182.641564 0.0840 BFGS: 44 23:33:34 -182.643699 0.0807 BFGS: 45 23:33:34 -182.646266 0.0718 BFGS: 46 23:33:34 -182.649376 0.1207 BFGS: 47 23:33:34 -182.653173 0.1836 BFGS: 48 23:33:34 -182.658935 0.2354 BFGS: 49 23:33:34 -182.664928 0.2785 BFGS: 50 23:33:34 -182.671418 0.3180 BFGS: 51 23:33:34 -182.678446 0.3551 BFGS: 52 23:33:34 -182.685579 0.3902 BFGS: 53 23:33:34 -182.692943 0.4187 BFGS: 54 23:33:34 -182.700971 0.4369 BFGS: 55 23:33:34 -182.710070 0.4451 BFGS: 56 23:33:34 -182.720893 0.4411 BFGS: 57 23:33:34 -182.734418 0.4530 BFGS: 58 23:33:34 -182.752179 0.4683 BFGS: 59 23:33:34 -182.776950 0.4542 BFGS: 60 23:33:34 -182.814342 0.3411 BFGS: 61 23:33:34 -182.836861 0.2236 BFGS: 62 23:33:34 -182.850672 0.2089 BFGS: 63 23:33:34 -182.862198 0.2029 BFGS: 64 23:33:34 -182.870644 0.2111 BFGS: 65 23:33:34 -182.876881 0.2063 BFGS: 66 23:33:34 -182.880901 0.2084 BFGS: 67 23:33:34 -182.883505 0.1974 BFGS: 68 23:33:34 -182.885809 0.1919 BFGS: 69 23:33:34 -182.891000 0.1615 BFGS: 70 23:33:34 -182.896315 0.1744 BFGS: 71 23:33:34 -182.901873 0.1855 BFGS: 72 23:33:34 -182.907624 0.1851 BFGS: 73 23:33:34 -182.913647 0.1797 BFGS: 74 23:33:34 -182.919760 0.1600 BFGS: 75 23:33:34 -182.925934 0.1331 BFGS: 76 23:33:34 -182.931325 0.0752 BFGS: 77 23:33:34 -182.933530 0.0411 BFGS: 78 23:33:34 -182.934294 0.0149 BFGS: 79 23:33:34 -182.934571 0.0077 BFGS: 80 23:33:34 -182.934624 0.0030 BFGS: 81 23:33:34 -182.934628 0.0019 BFGS: 82 23:33:34 -182.934629 0.0005 BFGS: 83 23:33:34 -182.934629 0.0001 BFGS: 84 23:33:34 -182.934629 0.0000 BFGS: 85 23:33:34 -182.934629 0.0000 BFGS: 86 23:33:34 -182.934629 0.0000 BFGS: 87 23:33:34 -182.934629 0.0000 BFGS: 88 23:33:34 -182.934629 0.0000 BFGS: 89 23:33:34 -182.934629 0.0000 BFGS: 90 23:33:34 -182.934629 0.0000 BFGS: 91 23:33:34 -182.934629 0.0000 Minimization converged after 91 steps. Maximum force component: 8.330877038730238e-09 eV/Angstrom Maximum stress component: 8.754711555738226e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.87802917e-01 5.13165790e-35 4.62223187e-33] [3.12197083e-01 0.00000000e+00 5.00000000e-01] [1.87802917e-01 5.00000000e-01 4.62223187e-33] [8.12197083e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.52020356e-01 2.50000000e-01] [1.00000000e+00 3.47979644e-01 7.50000000e-01] [5.00000000e-01 1.52020356e-01 2.50000000e-01] [5.00000000e-01 8.47979644e-01 7.50000000e-01] [6.59626877e-01 2.19886650e-01 5.45564651e-01] [3.40373123e-01 7.80113350e-01 4.55646507e-02] [3.40373123e-01 2.19886650e-01 9.54435349e-01] [6.59626877e-01 7.80113350e-01 4.54435349e-01] [1.59626877e-01 7.19886650e-01 5.45564651e-01] [8.40373123e-01 2.80113350e-01 4.55646507e-02] [8.40373123e-01 7.19886650e-01 9.54435349e-01] [1.59626877e-01 2.80113350e-01 4.54435349e-01] [4.07228786e-01 1.63315025e-01 4.37250969e-01] [5.92771214e-01 8.36684975e-01 9.37250969e-01] [5.92771214e-01 1.63315025e-01 6.27490310e-02] [4.07228786e-01 8.36684975e-01 5.62749031e-01] [9.07228786e-01 6.63315025e-01 4.37250969e-01] [9.27712142e-02 3.36684975e-01 9.37250969e-01] [9.27712142e-02 6.63315025e-01 6.27490310e-02] [9.07228786e-01 3.36684975e-01 5.62749031e-01]] cellpar = Cell([4.940341580746644, 8.876201526280028, 8.201877309921477]) forces = [[ 8.48911570e-10 0.00000000e+00 0.00000000e+00] [-8.48911570e-10 0.00000000e+00 0.00000000e+00] [ 8.48911570e-10 0.00000000e+00 0.00000000e+00] [-8.48911570e-10 0.00000000e+00 0.00000000e+00] [ 4.87155291e-31 1.58773535e-09 0.00000000e+00] [ 0.00000000e+00 -1.58773535e-09 0.00000000e+00] [ 2.43577646e-31 1.58773535e-09 0.00000000e+00] [-2.43577646e-31 -1.58773535e-09 0.00000000e+00] [-3.47769695e-11 1.77862991e-10 -1.64163846e-09] [ 3.47769695e-11 -1.77862991e-10 -1.64163846e-09] [ 3.47769695e-11 1.77862991e-10 1.64163846e-09] [-3.47769695e-11 -1.77862991e-10 1.64163846e-09] [-3.47769695e-11 1.77862991e-10 -1.64163846e-09] [ 3.47769695e-11 -1.77862991e-10 -1.64163846e-09] [ 3.47769695e-11 1.77862991e-10 1.64163846e-09] [-3.47769695e-11 -1.77862991e-10 1.64163846e-09] [-2.24458780e-09 4.40097635e-09 8.33087704e-09] [ 2.24458780e-09 -4.40097635e-09 8.33087704e-09] [ 2.24458780e-09 4.40097635e-09 -8.33087704e-09] [-2.24458780e-09 -4.40097635e-09 -8.33087704e-09] [-2.24458780e-09 4.40097635e-09 8.33087704e-09] [ 2.24458780e-09 -4.40097635e-09 8.33087704e-09] [ 2.24458780e-09 4.40097635e-09 -8.33087704e-09] [-2.24458780e-09 -4.40097635e-09 -8.33087704e-09]] stress = [6.44790638e-11 8.75471156e-11 2.23584879e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.622276229001856 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 23:33:35 -181.419336 1.7529 BFGS: 1 23:33:35 -181.770343 1.0525 BFGS: 2 23:33:35 -181.971779 0.3802 BFGS: 3 23:33:35 -181.985388 0.1518 BFGS: 4 23:33:35 -181.987811 0.0822 BFGS: 5 23:33:35 -181.988179 0.0794 BFGS: 6 23:33:35 -181.989960 0.0649 BFGS: 7 23:33:35 -181.990796 0.0677 BFGS: 8 23:33:36 -181.992585 0.0837 BFGS: 9 23:33:36 -181.994628 0.0749 BFGS: 10 23:33:36 -181.996659 0.0556 BFGS: 11 23:33:36 -181.997476 0.0571 BFGS: 12 23:33:36 -181.997682 0.0543 BFGS: 13 23:33:36 -181.997796 0.0505 BFGS: 14 23:33:36 -181.997997 0.0423 BFGS: 15 23:33:36 -181.998260 0.0303 BFGS: 16 23:33:36 -181.998480 0.0197 BFGS: 17 23:33:36 -181.998579 0.0164 BFGS: 18 23:33:36 -181.998629 0.0167 BFGS: 19 23:33:36 -181.998697 0.0175 BFGS: 20 23:33:36 -181.998822 0.0235 BFGS: 21 23:33:36 -181.999038 0.0292 BFGS: 22 23:33:36 -181.999366 0.0290 BFGS: 23 23:33:36 -181.999785 0.0398 BFGS: 24 23:33:36 -182.000209 0.0388 BFGS: 25 23:33:36 -182.000540 0.0463 BFGS: 26 23:33:36 -182.000777 0.0498 BFGS: 27 23:33:36 -182.001014 0.0509 BFGS: 28 23:33:36 -182.001413 0.0510 BFGS: 29 23:33:36 -182.002190 0.0725 BFGS: 30 23:33:36 -182.002993 0.0724 BFGS: 31 23:33:36 -182.004339 0.0350 BFGS: 32 23:33:36 -182.004657 0.0126 BFGS: 33 23:33:36 -182.004724 0.0062 BFGS: 34 23:33:36 -182.004728 0.0049 BFGS: 35 23:33:36 -182.004729 0.0048 BFGS: 36 23:33:36 -182.004731 0.0047 BFGS: 37 23:33:36 -182.004735 0.0046 BFGS: 38 23:33:36 -182.004743 0.0039 BFGS: 39 23:33:36 -182.004755 0.0043 BFGS: 40 23:33:36 -182.004765 0.0030 BFGS: 41 23:33:36 -182.004769 0.0009 BFGS: 42 23:33:36 -182.004769 0.0001 BFGS: 43 23:33:36 -182.004769 0.0000 BFGS: 44 23:33:36 -182.004769 0.0000 BFGS: 45 23:33:36 -182.004769 0.0000 BFGS: 46 23:33:36 -182.004769 0.0000 BFGS: 47 23:33:36 -182.004769 0.0000 BFGS: 48 23:33:36 -182.004769 0.0000 Minimization converged after 48 steps. Maximum force component: 1.8486942124709693e-09 eV/Angstrom Maximum stress component: 3.818304843331015e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.19838426e-01 1.09761783e-35 0.00000000e+00] [7.80161574e-01 0.00000000e+00 5.00000000e-01] [7.19838426e-01 5.00000000e-01 0.00000000e+00] [2.80161574e-01 5.00000000e-01 5.00000000e-01] [5.80352804e-38 8.33396086e-01 2.50000000e-01] [2.65958467e-37 1.66603914e-01 7.50000000e-01] [5.00000000e-01 3.33396086e-01 2.50000000e-01] [5.00000000e-01 6.66603914e-01 7.50000000e-01] [7.01187581e-01 2.10383697e-01 8.79709422e-01] [2.98812419e-01 7.89616303e-01 3.79709422e-01] [2.98812419e-01 2.10383697e-01 6.20290578e-01] [7.01187581e-01 7.89616303e-01 1.20290578e-01] [2.01187581e-01 7.10383697e-01 8.79709422e-01] [7.98812419e-01 2.89616303e-01 3.79709422e-01] [7.98812419e-01 7.10383697e-01 6.20290578e-01] [2.01187581e-01 2.89616303e-01 1.20290578e-01] [8.20237436e-01 1.66709693e-01 6.27808654e-01] [1.79762564e-01 8.33290307e-01 1.27808654e-01] [1.79762564e-01 1.66709693e-01 8.72191346e-01] [8.20237436e-01 8.33290307e-01 3.72191346e-01] [3.20237436e-01 6.66709693e-01 6.27808654e-01] [6.79762564e-01 3.33290307e-01 1.27808654e-01] [6.79762564e-01 6.66709693e-01 8.72191346e-01] [3.20237436e-01 3.33290307e-01 3.72191346e-01]] cellpar = Cell([8.373814428646345, 8.723479981310094, 4.780175495059257]) forces = [[ 2.56575143e-10 0.00000000e+00 0.00000000e+00] [-2.56575143e-10 0.00000000e+00 0.00000000e+00] [ 2.56575143e-10 0.00000000e+00 0.00000000e+00] [-2.56575143e-10 -2.15050385e-31 2.35680848e-31] [ 0.00000000e+00 -8.16481986e-11 0.00000000e+00] [ 0.00000000e+00 8.16481986e-11 0.00000000e+00] [ 0.00000000e+00 -8.16481986e-11 0.00000000e+00] [ 0.00000000e+00 8.16481986e-11 0.00000000e+00] [ 1.34828715e-09 -1.16882889e-09 -1.84869421e-09] [-1.34828715e-09 1.16882889e-09 -1.84869421e-09] [-1.34828715e-09 -1.16882889e-09 1.84869421e-09] [ 1.34828715e-09 1.16882889e-09 1.84869421e-09] [ 1.34828715e-09 -1.16882889e-09 -1.84869421e-09] [-1.34828715e-09 1.16882889e-09 -1.84869421e-09] [-1.34828715e-09 -1.16882889e-09 1.84869421e-09] [ 1.34828715e-09 1.16882889e-09 1.84869421e-09] [-5.28070948e-10 -3.13343746e-10 1.71592401e-09] [ 5.28070948e-10 3.13343746e-10 1.71592401e-09] [ 5.28070948e-10 -3.13343746e-10 -1.71592401e-09] [-5.28070948e-10 3.13343746e-10 -1.71592401e-09] [-5.28070948e-10 -3.13343746e-10 1.71592401e-09] [ 5.28070948e-10 3.13343746e-10 1.71592401e-09] [ 5.28070948e-10 -3.13343746e-10 -1.71592401e-09] [-5.28070948e-10 3.13343746e-10 -1.71592401e-09]] stress = [ 2.36407993e-11 -3.81830484e-11 -4.79604049e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.583532059230111 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 23:33:37 -182.482068 0.6046 BFGS: 1 23:33:37 -182.525604 0.4635 BFGS: 2 23:33:37 -182.566086 0.3493 BFGS: 3 23:33:37 -182.573431 0.3001 BFGS: 4 23:33:37 -182.579928 0.2343 BFGS: 5 23:33:37 -182.583857 0.1976 BFGS: 6 23:33:37 -182.591655 0.1411 BFGS: 7 23:33:37 -182.597519 0.1091 BFGS: 8 23:33:37 -182.601909 0.0800 BFGS: 9 23:33:37 -182.604575 0.0774 BFGS: 10 23:33:37 -182.606928 0.0742 BFGS: 11 23:33:37 -182.609384 0.0885 BFGS: 12 23:33:37 -182.612956 0.1171 BFGS: 13 23:33:37 -182.618544 0.1347 BFGS: 14 23:33:37 -182.625217 0.1220 BFGS: 15 23:33:37 -182.631309 0.1206 BFGS: 16 23:33:37 -182.634303 0.1094 BFGS: 17 23:33:37 -182.636186 0.0763 BFGS: 18 23:33:37 -182.637885 0.0815 BFGS: 19 23:33:37 -182.639802 0.0685 BFGS: 20 23:33:37 -182.641035 0.0678 BFGS: 21 23:33:37 -182.641868 0.0757 BFGS: 22 23:33:37 -182.643020 0.0809 BFGS: 23 23:33:37 -182.645930 0.1457 BFGS: 24 23:33:37 -182.652923 0.2715 BFGS: 25 23:33:37 -182.660608 0.3580 BFGS: 26 23:33:37 -182.669937 0.4219 BFGS: 27 23:33:37 -182.680969 0.4584 BFGS: 28 23:33:37 -182.694141 0.4660 BFGS: 29 23:33:37 -182.709343 0.4345 BFGS: 30 23:33:37 -182.724349 0.3601 BFGS: 31 23:33:37 -182.737633 0.2300 BFGS: 32 23:33:37 -182.744565 0.1107 BFGS: 33 23:33:37 -182.745327 0.1482 BFGS: 34 23:33:37 -182.746448 0.1183 BFGS: 35 23:33:37 -182.747111 0.1145 BFGS: 36 23:33:37 -182.750812 0.0971 BFGS: 37 23:33:37 -182.755365 0.0753 BFGS: 38 23:33:37 -182.760768 0.0510 BFGS: 39 23:33:37 -182.765292 0.0468 BFGS: 40 23:33:37 -182.768771 0.0348 BFGS: 41 23:33:37 -182.770657 0.0143 BFGS: 42 23:33:37 -182.770873 0.0106 BFGS: 43 23:33:37 -182.770896 0.0119 BFGS: 44 23:33:37 -182.770914 0.0133 BFGS: 45 23:33:37 -182.770938 0.0149 BFGS: 46 23:33:37 -182.770995 0.0156 BFGS: 47 23:33:37 -182.771080 0.0131 BFGS: 48 23:33:37 -182.771158 0.0066 BFGS: 49 23:33:37 -182.771188 0.0017 BFGS: 50 23:33:37 -182.771191 0.0003 BFGS: 51 23:33:37 -182.771192 0.0000 BFGS: 52 23:33:37 -182.771192 0.0000 BFGS: 53 23:33:37 -182.771192 0.0000 BFGS: 54 23:33:37 -182.771192 0.0000 BFGS: 55 23:33:37 -182.771192 0.0000 BFGS: 56 23:33:37 -182.771192 0.0000 Minimization converged after 56 steps. Maximum force component: 4.49919541705389e-09 eV/Angstrom Maximum stress component: 2.2783610803718961e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.52686515 0. 0. ] [0.47313485 0. 0.5 ] [0.02686515 0.5 0. ] [0.97313485 0.5 0.5 ] [0. 0.67984344 0.25 ] [0. 0.32015656 0.75 ] [0.5 0.17984344 0.25 ] [0.5 0.82015656 0.75 ] [0.61916253 0.28174064 0.5350769 ] [0.38083747 0.71825936 0.0350769 ] [0.38083747 0.28174064 0.9649231 ] [0.61916253 0.71825936 0.4649231 ] [0.11916253 0.78174064 0.5350769 ] [0.88083747 0.21825936 0.0350769 ] [0.88083747 0.78174064 0.9649231 ] [0.11916253 0.21825936 0.4649231 ] [0.42563696 0.16907048 0.43749062] [0.57436304 0.83092952 0.93749062] [0.57436304 0.16907048 0.06250938] [0.42563696 0.83092952 0.56250938] [0.92563696 0.66907048 0.43749062] [0.07436304 0.33092952 0.93749062] [0.07436304 0.66907048 0.06250938] [0.92563696 0.33092952 0.56250938]] cellpar = Cell([4.991292842214903, 8.90219693392201, 8.334626971415602]) forces = [[-2.23681080e-09 -4.38912196e-31 0.00000000e+00] [ 2.23681080e-09 0.00000000e+00 1.64371534e-30] [-2.23681080e-09 -1.75564878e-30 0.00000000e+00] [ 2.23681080e-09 -4.38912196e-31 6.16393254e-31] [ 0.00000000e+00 -7.61192408e-10 0.00000000e+00] [ 1.23044868e-31 7.61192408e-10 1.64371534e-30] [-1.23044868e-31 -7.61192408e-10 0.00000000e+00] [ 0.00000000e+00 7.61192408e-10 8.21857672e-31] [-2.53951085e-09 -7.17540149e-10 2.81830215e-09] [ 2.53951085e-09 7.17540149e-10 2.81830215e-09] [ 2.53951085e-09 -7.17540149e-10 -2.81830215e-09] [-2.53951085e-09 7.17540149e-10 -2.81830215e-09] [-2.53951085e-09 -7.17540149e-10 2.81830215e-09] [ 2.53951085e-09 7.17540149e-10 2.81830215e-09] [ 2.53951085e-09 -7.17540149e-10 -2.81830215e-09] [-2.53951085e-09 7.17540149e-10 -2.81830215e-09] [ 1.20588082e-09 9.12841936e-10 4.49919542e-09] [-1.20588082e-09 -9.12841936e-10 4.49919542e-09] [-1.20588082e-09 9.12841936e-10 -4.49919542e-09] [ 1.20588082e-09 -9.12841936e-10 -4.49919542e-09] [ 1.20588082e-09 9.12841936e-10 4.49919542e-09] [-1.20588082e-09 -9.12841936e-10 4.49919542e-09] [-1.20588082e-09 9.12841936e-10 -4.49919542e-09] [ 1.20588082e-09 -9.12841936e-10 -4.49919542e-09]] stress = [-1.01286121e-10 -1.32831716e-10 -2.27836108e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.615466316691639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2