element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP48_14_ad7e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'y3', 'z3', 'x4', 'y4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5637', '0.64082237', '0.70845372', '134.8682', '0.73038232', '0.23425548', '0.51082416', '0.77374832', '0.082652172', '0.29309022', '0.24960055', '0.32459876', '0.75260547', '0.99054962', '0.70416014', '0.12203011', '0.49865211', '0.18752991', '0.09966747', '0.62791936', '0.93029778', '0.3672401', '0.15413141', '0.46058713', '0.40133319', '0.15974185', '0.62817267', '0.30513617', '0.65746554', '0.1088131', '0.31543533', '0.59506706', '0.86094786', '0.50404453', '0.10371885', '0.3726311', '0.50817076'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.26961768 0.76574452 0.78044184] [0.22625168 0.91734783 0.5193419 ] [0.75039945 0.67540124 0.50300492] [0.00945038 0.29583986 0.13148049] [0.50134789 0.81247009 0.60101536] [0.37208064 0.06970222 0.73932074] [0.84586859 0.53941287 0.24720178] [0.84025815 0.37182733 0.14539432] [0.34253446 0.8911869 0.65796979] [0.40493294 0.13905214 0.90897747] [0.89628115 0.6273689 0.40445191]] spacegroup = 14 cell = [[8.9044, 0, 0], [0, 8.0511, 0], [-0.037361148275636, 0, 8.9007215878601]] ========================================= Step Time Energy fmax BFGS: 0 15:58:53 -364.259521 1.920886 BFGS: 1 15:58:53 -365.054000 0.784311 BFGS: 2 15:58:53 -365.230894 0.468538 BFGS: 3 15:58:53 -365.337182 0.470270 BFGS: 4 15:58:53 -365.399128 0.273616 BFGS: 5 15:58:54 -365.423071 0.228132 BFGS: 6 15:58:54 -365.447142 0.224109 BFGS: 7 15:58:54 -365.460951 0.206467 BFGS: 8 15:58:54 -365.468109 0.217943 BFGS: 9 15:58:55 -365.472894 0.221717 BFGS: 10 15:58:55 -365.477910 0.220178 BFGS: 11 15:58:55 -365.482381 0.213862 BFGS: 12 15:58:55 -365.485740 0.206197 BFGS: 13 15:58:56 -365.488688 0.199131 BFGS: 14 15:58:56 -365.493061 0.189577 BFGS: 15 15:58:56 -365.499887 0.176528 BFGS: 16 15:58:56 -365.507032 0.167067 BFGS: 17 15:58:56 -365.514570 0.184125 BFGS: 18 15:58:56 -365.522288 0.194576 BFGS: 19 15:58:57 -365.529976 0.197346 BFGS: 20 15:58:57 -365.537479 0.194515 BFGS: 21 15:58:58 -365.544679 0.187529 BFGS: 22 15:58:58 -365.551487 0.177416 BFGS: 23 15:58:58 -365.557841 0.164934 BFGS: 24 15:58:58 -365.563695 0.150653 BFGS: 25 15:58:59 -365.569017 0.135017 BFGS: 26 15:58:59 -365.573789 0.118389 BFGS: 27 15:59:00 -365.578008 0.101099 BFGS: 28 15:59:00 -365.581681 0.088654 BFGS: 29 15:59:00 -365.584829 0.076531 BFGS: 30 15:59:00 -365.587493 0.063003 BFGS: 31 15:59:00 -365.589739 0.055935 BFGS: 32 15:59:00 -365.591661 0.054370 BFGS: 33 15:59:00 -365.593482 0.055281 BFGS: 34 15:59:00 -365.595521 0.057827 BFGS: 35 15:59:01 -365.597742 0.050981 BFGS: 36 15:59:01 -365.600016 0.046113 BFGS: 37 15:59:01 -365.601175 0.040248 BFGS: 38 15:59:01 -365.601936 0.038978 BFGS: 39 15:59:01 -365.602849 0.040271 BFGS: 40 15:59:01 -365.604320 0.049183 BFGS: 41 15:59:01 -365.606152 0.055534 BFGS: 42 15:59:01 -365.607685 0.049637 BFGS: 43 15:59:01 -365.609263 0.042681 BFGS: 44 15:59:01 -365.610353 0.045551 BFGS: 45 15:59:01 -365.611164 0.050941 BFGS: 46 15:59:01 -365.611583 0.053148 BFGS: 47 15:59:01 -365.611875 0.053690 BFGS: 48 15:59:01 -365.612284 0.053596 BFGS: 49 15:59:01 -365.612983 0.052502 BFGS: 50 15:59:01 -365.613915 0.049687 BFGS: 51 15:59:01 -365.614763 0.045415 BFGS: 52 15:59:02 -365.615346 0.041232 BFGS: 53 15:59:02 -365.615825 0.037350 BFGS: 54 15:59:02 -365.616382 0.032439 BFGS: 55 15:59:02 -365.616980 0.036730 BFGS: 56 15:59:02 -365.617454 0.032140 BFGS: 57 15:59:02 -365.617753 0.020309 BFGS: 58 15:59:02 -365.617956 0.015810 BFGS: 59 15:59:02 -365.618096 0.014447 BFGS: 60 15:59:02 -365.618186 0.013325 BFGS: 61 15:59:02 -365.618252 0.012279 BFGS: 62 15:59:02 -365.618320 0.010975 BFGS: 63 15:59:02 -365.618397 0.011273 BFGS: 64 15:59:02 -365.618467 0.010629 BFGS: 65 15:59:03 -365.618515 0.008775 BFGS: 66 15:59:03 -365.618544 0.008519 BFGS: 67 15:59:03 -365.618561 0.008346 BFGS: 68 15:59:03 -365.618573 0.008211 BFGS: 69 15:59:03 -365.618582 0.008042 BFGS: 70 15:59:03 -365.618591 0.007763 BFGS: 71 15:59:03 -365.618600 0.007297 BFGS: 72 15:59:03 -365.618611 0.006589 BFGS: 73 15:59:03 -365.618625 0.006289 BFGS: 74 15:59:03 -365.618641 0.005924 BFGS: 75 15:59:03 -365.618656 0.003970 BFGS: 76 15:59:04 -365.618668 0.003477 BFGS: 77 15:59:04 -365.618676 0.003806 BFGS: 78 15:59:04 -365.618682 0.003764 BFGS: 79 15:59:04 -365.618687 0.002801 BFGS: 80 15:59:04 -365.618690 0.002051 BFGS: 81 15:59:04 -365.618692 0.001741 BFGS: 82 15:59:04 -365.618693 0.001284 BFGS: 83 15:59:04 -365.618694 0.000886 BFGS: 84 15:59:04 -365.618694 0.000697 BFGS: 85 15:59:04 -365.618694 0.000702 BFGS: 86 15:59:04 -365.618694 0.000703 BFGS: 87 15:59:04 -365.618694 0.000694 BFGS: 88 15:59:05 -365.618695 0.000668 BFGS: 89 15:59:05 -365.618695 0.000720 BFGS: 90 15:59:05 -365.618695 0.000807 BFGS: 91 15:59:05 -365.618695 0.000682 BFGS: 92 15:59:05 -365.618695 0.000557 BFGS: 93 15:59:05 -365.618696 0.000529 BFGS: 94 15:59:06 -365.618696 0.000505 BFGS: 95 15:59:06 -365.618696 0.000481 BFGS: 96 15:59:06 -365.618696 0.000451 BFGS: 97 15:59:06 -365.618696 0.000488 BFGS: 98 15:59:06 -365.618696 0.000715 BFGS: 99 15:59:07 -365.618696 0.000803 BFGS: 100 15:59:07 -365.618696 0.000661 BFGS: 101 15:59:07 -365.618696 0.000548 BFGS: 102 15:59:07 -365.618697 0.000412 BFGS: 103 15:59:07 -365.618697 0.000193 BFGS: 104 15:59:07 -365.618697 0.000083 BFGS: 105 15:59:07 -365.618697 0.000021 BFGS: 106 15:59:07 -365.618697 0.000007 BFGS: 107 15:59:07 -365.618697 0.000003 BFGS: 108 15:59:07 -365.618697 0.000002 BFGS: 109 15:59:07 -365.618697 0.000001 BFGS: 110 15:59:08 -365.618697 0.000001 BFGS: 111 15:59:08 -365.618697 0.000000 BFGS: 112 15:59:09 -365.618697 0.000000 BFGS: 113 15:59:09 -365.618697 0.000000 BFGS: 114 15:59:10 -365.618697 0.000000 BFGS: 115 15:59:10 -365.618697 0.000000 Minimization converged after 115 steps. Maximum force component: 4.2639576533340275e-09 eV/Angstrom Maximum stress component: 2.7065264199838557e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.43465579e-36 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.68404462e-01 7.62700556e-01 7.78256920e-01] [7.31595538e-01 2.62700556e-01 7.21743080e-01] [7.31595538e-01 2.37299444e-01 2.21743080e-01] [2.68404462e-01 7.37299444e-01 2.78256920e-01] [2.25326023e-01 9.05887627e-01 5.19958275e-01] [7.74673977e-01 4.05887627e-01 9.80041725e-01] [7.74673977e-01 9.41123728e-02 4.80041725e-01] [2.25326023e-01 5.94112373e-01 1.99582752e-02] [7.51034126e-01 6.63476161e-01 5.04125080e-01] [2.48965874e-01 1.63476161e-01 9.95874920e-01] [2.48965874e-01 3.36523839e-01 4.95874920e-01] [7.51034126e-01 8.36523839e-01 4.12507993e-03] [7.54091442e-03 2.82539150e-01 1.34504890e-01] [9.92459086e-01 7.82539150e-01 3.65495110e-01] [9.92459086e-01 7.17460850e-01 8.65495110e-01] [7.54091442e-03 2.17460850e-01 6.34504890e-01] [4.99041706e-01 7.98082476e-01 6.03855397e-01] [5.00958294e-01 2.98082476e-01 8.96144603e-01] [5.00958294e-01 2.01917524e-01 3.96144603e-01] [4.99041706e-01 7.01917524e-01 1.03855397e-01] [3.74853024e-01 5.38723225e-02 7.41373928e-01] [6.25146976e-01 5.53872323e-01 7.58626072e-01] [6.25146976e-01 9.46127677e-01 2.58626072e-01] [3.74853024e-01 4.46127677e-01 2.41373928e-01] [8.49178556e-01 5.28013546e-01 2.48257672e-01] [1.50821444e-01 2.80135461e-02 2.51742328e-01] [1.50821444e-01 4.71986454e-01 7.51742328e-01] [8.49178556e-01 9.71986454e-01 7.48257672e-01] [8.43807313e-01 3.66989112e-01 1.45073162e-01] [1.56192687e-01 8.66989112e-01 3.54926838e-01] [1.56192687e-01 6.33010888e-01 8.54926838e-01] [8.43807313e-01 1.33010888e-01 6.45073162e-01] [3.44424239e-01 8.83755580e-01 6.56703715e-01] [6.55575761e-01 3.83755580e-01 8.43296285e-01] [6.55575761e-01 1.16244420e-01 3.43296285e-01] [3.44424239e-01 6.16244420e-01 1.56703715e-01] [4.04019229e-01 1.32670831e-01 9.05822005e-01] [5.95980771e-01 6.32670831e-01 5.94177995e-01] [5.95980771e-01 8.67329169e-01 9.41779955e-02] [4.04019229e-01 3.67329169e-01 4.05822005e-01] [8.95901297e-01 6.21551259e-01 4.01595310e-01] [1.04098703e-01 1.21551259e-01 9.84046901e-02] [1.04098703e-01 3.78448741e-01 5.98404690e-01] [8.95901297e-01 8.78448741e-01 9.01595310e-01]] cellpar = Cell([[8.843382956620632, -8.028205742419256e-20, 0.004232507342522871], [-7.404427431183014e-20, 8.253326330926498, -3.6039761324343166e-18], [-0.03287789450587953, -3.9939488725459275e-18, 8.820797275539466]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.87340670e-09 3.32611387e-09 -3.52538798e-09] [-3.87340670e-09 3.32611387e-09 3.52538798e-09] [-3.87340670e-09 -3.32611387e-09 3.52538798e-09] [ 3.87340670e-09 -3.32611387e-09 -3.52538798e-09] [ 1.06594011e-09 9.35928446e-10 2.43976746e-09] [-1.06594011e-09 9.35928446e-10 -2.43976746e-09] [-1.06594011e-09 -9.35928446e-10 -2.43976746e-09] [ 1.06594011e-09 -9.35928446e-10 2.43976746e-09] [ 8.05095113e-10 3.45853311e-10 5.20824569e-10] [-8.05095113e-10 3.45853311e-10 -5.20824569e-10] [-8.05095113e-10 -3.45853311e-10 -5.20824569e-10] [ 8.05095113e-10 -3.45853311e-10 5.20824569e-10] [ 1.25992712e-09 -7.09902172e-10 -7.82035769e-10] [-1.25992712e-09 -7.09902172e-10 7.82035769e-10] [-1.25992712e-09 7.09902172e-10 7.82035769e-10] [ 1.25992712e-09 7.09902172e-10 -7.82035769e-10] [-9.92853766e-10 1.58527696e-09 1.73182880e-09] [ 9.92853766e-10 1.58527696e-09 -1.73182880e-09] [ 9.92853766e-10 -1.58527696e-09 -1.73182880e-09] [-9.92853766e-10 -1.58527696e-09 1.73182880e-09] [ 9.54947476e-10 -1.14027458e-09 -9.66688137e-10] [-9.54947476e-10 -1.14027458e-09 9.66688137e-10] [-9.54947476e-10 1.14027458e-09 9.66688137e-10] [ 9.54947476e-10 1.14027458e-09 -9.66688137e-10] [-4.68791005e-10 1.09941378e-09 -4.73911205e-10] [ 4.68791005e-10 1.09941378e-09 4.73911205e-10] [ 4.68791005e-10 -1.09941378e-09 4.73911205e-10] [-4.68791005e-10 -1.09941378e-09 -4.73911205e-10] [ 4.02794474e-10 1.17881260e-10 6.79515789e-10] [-4.02794474e-10 1.17881260e-10 -6.79515789e-10] [-4.02794474e-10 -1.17881260e-10 -6.79515789e-10] [ 4.02794474e-10 -1.17881260e-10 6.79515789e-10] [-4.26395765e-09 -1.97785428e-09 -3.37040494e-10] [ 4.26395765e-09 -1.97785428e-09 3.37040494e-10] [ 4.26395765e-09 1.97785428e-09 3.37040494e-10] [-4.26395765e-09 1.97785428e-09 -3.37040494e-10] [ 4.41135227e-10 8.11087465e-11 6.72712967e-10] [-4.41135227e-10 8.11087465e-11 -6.72712967e-10] [-4.41135227e-10 -8.11087465e-11 -6.72712967e-10] [ 4.41135227e-10 -8.11087465e-11 6.72712967e-10] [ 1.09467555e-09 -5.27697691e-10 -2.02927179e-09] [-1.09467555e-09 -5.27697691e-10 2.02927179e-09] [-1.09467555e-09 5.27697691e-10 2.02927179e-09] [ 1.09467555e-09 5.27697691e-10 -2.02927179e-09]] stress = [-2.70652642e-11 5.49507006e-13 4.87427307e-14 -1.42923923e-32 -1.59213887e-12 -2.47088833e-31] energy per atom = -7.617056178493556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP48_14_ad7e_4e, while relaxed is A2B_mP48_14_ab7e_4e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.