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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 23:43:23 -436.566675 1.4994 BFGS: 1 23:43:23 -437.081537 0.7778 BFGS: 2 23:43:23 -437.220382 0.6626 BFGS: 3 23:43:23 -437.300357 0.5641 BFGS: 4 23:43:23 -437.351936 0.4978 BFGS: 5 23:43:23 -437.392053 0.4595 BFGS: 6 23:43:23 -437.456707 0.4260 BFGS: 7 23:43:23 -437.520339 0.5104 BFGS: 8 23:43:23 -437.583764 0.5236 BFGS: 9 23:43:23 -437.645491 0.5070 BFGS: 10 23:43:23 -437.704830 0.4821 BFGS: 11 23:43:23 -437.761982 0.4517 BFGS: 12 23:43:23 -437.817282 0.4229 BFGS: 13 23:43:23 -437.871112 0.4107 BFGS: 14 23:43:23 -437.923761 0.4016 BFGS: 15 23:43:23 -437.975385 0.3952 BFGS: 16 23:43:23 -438.026090 0.3908 BFGS: 17 23:43:23 -438.075733 0.3881 BFGS: 18 23:43:23 -438.124334 0.3845 BFGS: 19 23:43:23 -438.171892 0.3809 BFGS: 20 23:43:23 -438.218353 0.3756 BFGS: 21 23:43:23 -438.263603 0.3688 BFGS: 22 23:43:23 -438.307516 0.3606 BFGS: 23 23:43:23 -438.350096 0.3501 BFGS: 24 23:43:23 -438.391291 0.3371 BFGS: 25 23:43:23 -438.430945 0.3216 BFGS: 26 23:43:23 -438.469061 0.3032 BFGS: 27 23:43:23 -438.505590 0.2809 BFGS: 28 23:43:23 -438.540381 0.2543 BFGS: 29 23:43:23 -438.573318 0.2374 BFGS: 30 23:43:23 -438.604387 0.2187 BFGS: 31 23:43:23 -438.633317 0.2120 BFGS: 32 23:43:23 -438.660069 0.2223 BFGS: 33 23:43:23 -438.682874 0.2038 BFGS: 34 23:43:23 -438.696760 0.1575 BFGS: 35 23:43:23 -438.712165 0.1037 BFGS: 36 23:43:23 -438.717941 0.0867 BFGS: 37 23:43:23 -438.721741 0.0838 BFGS: 38 23:43:23 -438.725746 0.0811 BFGS: 39 23:43:23 -438.730421 0.0819 BFGS: 40 23:43:23 -438.734320 0.0785 BFGS: 41 23:43:23 -438.737779 0.0715 BFGS: 42 23:43:23 -438.741746 0.0666 BFGS: 43 23:43:23 -438.745518 0.0538 BFGS: 44 23:43:23 -438.747588 0.0546 BFGS: 45 23:43:23 -438.748408 0.0556 BFGS: 46 23:43:23 -438.748969 0.0559 BFGS: 47 23:43:23 -438.749849 0.0543 BFGS: 48 23:43:23 -438.751056 0.0507 BFGS: 49 23:43:23 -438.752119 0.0454 BFGS: 50 23:43:23 -438.752799 0.0419 BFGS: 51 23:43:23 -438.753301 0.0412 BFGS: 52 23:43:23 -438.753834 0.0405 BFGS: 53 23:43:23 -438.754422 0.0392 BFGS: 54 23:43:23 -438.754978 0.0376 BFGS: 55 23:43:23 -438.755457 0.0356 BFGS: 56 23:43:23 -438.755896 0.0337 BFGS: 57 23:43:23 -438.756304 0.0316 BFGS: 58 23:43:23 -438.756662 0.0298 BFGS: 59 23:43:23 -438.756984 0.0279 BFGS: 60 23:43:23 -438.757331 0.0257 BFGS: 61 23:43:23 -438.757768 0.0333 BFGS: 62 23:43:23 -438.758305 0.0439 BFGS: 63 23:43:23 -438.758861 0.0411 BFGS: 64 23:43:23 -438.759294 0.0285 BFGS: 65 23:43:23 -438.759548 0.0215 BFGS: 66 23:43:23 -438.759677 0.0136 BFGS: 67 23:43:23 -438.759748 0.0142 BFGS: 68 23:43:23 -438.759797 0.0145 BFGS: 69 23:43:23 -438.759835 0.0144 BFGS: 70 23:43:23 -438.759872 0.0141 BFGS: 71 23:43:23 -438.759915 0.0136 BFGS: 72 23:43:23 -438.759968 0.0131 BFGS: 73 23:43:23 -438.760022 0.0125 BFGS: 74 23:43:23 -438.760067 0.0120 BFGS: 75 23:43:23 -438.760102 0.0116 BFGS: 76 23:43:23 -438.760138 0.0108 BFGS: 77 23:43:23 -438.760179 0.0094 BFGS: 78 23:43:23 -438.760221 0.0086 BFGS: 79 23:43:23 -438.760254 0.0075 BFGS: 80 23:43:23 -438.760279 0.0069 BFGS: 81 23:43:23 -438.760303 0.0071 BFGS: 82 23:43:23 -438.760327 0.0081 BFGS: 83 23:43:23 -438.760346 0.0079 BFGS: 84 23:43:23 -438.760359 0.0056 BFGS: 85 23:43:23 -438.760373 0.0071 BFGS: 86 23:43:23 -438.760392 0.0097 BFGS: 87 23:43:23 -438.760417 0.0095 BFGS: 88 23:43:23 -438.760437 0.0055 BFGS: 89 23:43:23 -438.760445 0.0029 BFGS: 90 23:43:24 -438.760447 0.0024 BFGS: 91 23:43:24 -438.760448 0.0023 BFGS: 92 23:43:24 -438.760449 0.0022 BFGS: 93 23:43:24 -438.760450 0.0023 BFGS: 94 23:43:24 -438.760451 0.0024 BFGS: 95 23:43:24 -438.760452 0.0023 BFGS: 96 23:43:24 -438.760453 0.0023 BFGS: 97 23:43:24 -438.760454 0.0023 BFGS: 98 23:43:24 -438.760455 0.0022 BFGS: 99 23:43:24 -438.760456 0.0022 BFGS: 100 23:43:24 -438.760459 0.0021 BFGS: 101 23:43:24 -438.760462 0.0028 BFGS: 102 23:43:24 -438.760466 0.0032 BFGS: 103 23:43:24 -438.760470 0.0028 BFGS: 104 23:43:24 -438.760474 0.0025 BFGS: 105 23:43:24 -438.760477 0.0018 BFGS: 106 23:43:24 -438.760477 0.0008 BFGS: 107 23:43:24 -438.760478 0.0002 BFGS: 108 23:43:24 -438.760478 0.0002 BFGS: 109 23:43:24 -438.760478 0.0001 BFGS: 110 23:43:24 -438.760478 0.0001 BFGS: 111 23:43:24 -438.760478 0.0000 BFGS: 112 23:43:24 -438.760478 0.0000 BFGS: 113 23:43:24 -438.760478 0.0000 BFGS: 114 23:43:24 -438.760478 0.0000 BFGS: 115 23:43:24 -438.760478 0.0000 BFGS: 116 23:43:24 -438.760478 0.0000 BFGS: 117 23:43:24 -438.760478 0.0000 BFGS: 118 23:43:24 -438.760478 0.0000 BFGS: 119 23:43:24 -438.760478 0.0000 BFGS: 120 23:43:24 -438.760478 0.0000 BFGS: 121 23:43:24 -438.760478 0.0000 BFGS: 122 23:43:24 -438.760478 0.0000 BFGS: 123 23:43:24 -438.760478 0.0000 Minimization converged after 123 steps. Maximum force component: 6.109891413726774e-09 eV/Angstrom Maximum stress component: 9.95550213591147e-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 3.55856506e-37 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.78794510e-01 7.86968134e-01 8.01330620e-01] [7.21205490e-01 2.86968134e-01 6.98669380e-01] [7.21205490e-01 2.13031866e-01 1.98669380e-01] [2.78794510e-01 7.13031866e-01 3.01330620e-01] [1.99719234e-01 9.08771115e-01 5.32258154e-01] [8.00280766e-01 4.08771115e-01 9.67741846e-01] [8.00280766e-01 9.12288847e-02 4.67741846e-01] [1.99719234e-01 5.91228885e-01 3.22581539e-02] [7.54395021e-01 6.86955250e-01 5.12108263e-01] [2.45604979e-01 1.86955250e-01 9.87891737e-01] [2.45604979e-01 3.13044750e-01 4.87891737e-01] [7.54395021e-01 8.13044750e-01 1.21082631e-02] [9.96813303e-03 2.84517204e-01 1.60253817e-01] [9.90031867e-01 7.84517204e-01 3.39746183e-01] [9.90031867e-01 7.15482796e-01 8.39746183e-01] [9.96813303e-03 2.15482796e-01 6.60253817e-01] [4.87788454e-01 8.22095871e-01 5.90328075e-01] [5.12211546e-01 3.22095871e-01 9.09671925e-01] [5.12211546e-01 1.77904129e-01 4.09671925e-01] [4.87788454e-01 6.77904129e-01 9.03280748e-02] [3.77532045e-01 8.79295296e-02 7.35797399e-01] [6.22467955e-01 5.87929530e-01 7.64202601e-01] [6.22467955e-01 9.12070470e-01 2.64202601e-01] [3.77532045e-01 4.12070470e-01 2.35797399e-01] [8.16709742e-01 5.21781673e-01 2.56928224e-01] [1.83290258e-01 2.17816728e-02 2.43071776e-01] [1.83290258e-01 4.78218327e-01 7.43071776e-01] [8.16709742e-01 9.78218327e-01 7.56928224e-01] [8.37708419e-01 3.60994715e-01 1.44709227e-01] [1.62291581e-01 8.60994715e-01 3.55290773e-01] [1.62291581e-01 6.39005285e-01 8.55290773e-01] [8.37708419e-01 1.39005285e-01 6.44709227e-01] [3.35693298e-01 9.06411254e-01 6.60949267e-01] [6.64306702e-01 4.06411254e-01 8.39050733e-01] [6.64306702e-01 9.35887459e-02 3.39050733e-01] [3.35693298e-01 5.93588746e-01 1.60949267e-01] [4.08947412e-01 1.52426969e-01 9.09515575e-01] [5.91052588e-01 6.52426969e-01 5.90484425e-01] [5.91052588e-01 8.47573031e-01 9.04844245e-02] [4.08947412e-01 3.47573031e-01 4.09515575e-01] [8.88841217e-01 6.26609972e-01 4.00238516e-01] [1.11158783e-01 1.26609972e-01 9.97614836e-02] [1.11158783e-01 3.73390028e-01 5.99761484e-01] [8.88841217e-01 8.73390028e-01 9.00238516e-01]] cellpar = Cell([[8.626641292045429, -5.391157037002531e-19, -0.05658383604452383], [-5.16926567681007e-19, 7.814943052598611, 6.3051896859919696e-18], [-0.09296298111574937, 6.94290020151257e-18, 8.65500821879569]]) 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] [ 1.71395518e-09 -6.67130037e-10 2.66535343e-09] [-1.71395518e-09 -6.67130037e-10 -2.66535343e-09] [-1.71395518e-09 6.67130037e-10 -2.66535343e-09] [ 1.71395518e-09 6.67130037e-10 2.66535343e-09] [-3.28097357e-09 -9.02580799e-10 -1.84432113e-09] [ 3.28097357e-09 -9.02580799e-10 1.84432113e-09] [ 3.28097357e-09 9.02580799e-10 1.84432113e-09] [-3.28097357e-09 9.02580799e-10 -1.84432113e-09] [ 2.35912841e-09 -1.52718138e-09 -5.41222925e-11] [-2.35912841e-09 -1.52718138e-09 5.41222925e-11] [-2.35912841e-09 1.52718138e-09 5.41222925e-11] [ 2.35912841e-09 1.52718138e-09 -5.41222925e-11] [ 7.84504138e-11 -1.04851698e-09 -1.32268075e-09] [-7.84504138e-11 -1.04851698e-09 1.32268075e-09] [-7.84504138e-11 1.04851698e-09 1.32268075e-09] [ 7.84504138e-11 1.04851698e-09 -1.32268075e-09] [ 7.65249639e-10 -2.67506312e-11 1.35427605e-09] [-7.65249639e-10 -2.67506312e-11 -1.35427605e-09] [-7.65249639e-10 2.67506312e-11 -1.35427605e-09] [ 7.65249639e-10 2.67506312e-11 1.35427605e-09] [ 2.30004168e-09 7.54889954e-10 4.03904391e-10] [-2.30004168e-09 7.54889954e-10 -4.03904391e-10] [-2.30004168e-09 -7.54889954e-10 -4.03904391e-10] [ 2.30004168e-09 -7.54889954e-10 4.03904391e-10] [-8.03948698e-10 3.67981000e-10 -4.07905063e-11] [ 8.03948698e-10 3.67981000e-10 4.07905063e-11] [ 8.03948698e-10 -3.67981000e-10 4.07905063e-11] [-8.03948698e-10 -3.67981000e-10 -4.07905063e-11] [ 8.93929175e-10 1.48436948e-09 3.88519595e-09] [-8.93929175e-10 1.48436948e-09 -3.88519595e-09] [-8.93929175e-10 -1.48436948e-09 -3.88519595e-09] [ 8.93929175e-10 -1.48436948e-09 3.88519595e-09] [-2.94551724e-09 2.57226572e-10 4.10140260e-10] [ 2.94551724e-09 2.57226572e-10 -4.10140260e-10] [ 2.94551724e-09 -2.57226572e-10 -4.10140260e-10] [-2.94551724e-09 -2.57226572e-10 4.10140260e-10] [-1.27514258e-10 -2.17564335e-09 6.10989141e-09] [ 1.27514258e-10 -2.17564335e-09 -6.10989141e-09] [ 1.27514258e-10 2.17564335e-09 -6.10989141e-09] [-1.27514258e-10 2.17564335e-09 6.10989141e-09] [ 2.78076202e-09 -2.90767626e-09 2.17712797e-09] [-2.78076202e-09 -2.90767626e-09 -2.17712797e-09] [-2.78076202e-09 2.90767626e-09 -2.17712797e-09] [ 2.78076202e-09 2.90767626e-09 2.17712797e-09]] stress = [ 2.88531995e-11 9.95550214e-11 6.76421663e-11 1.66314002e-26 -7.30505574e-12 -1.79966881e-27] energy per atom = -9.140843282789543 =============================================== 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.