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 14:59:26 -436.566675 1.499401 BFGS: 1 14:59:26 -437.081537 0.777849 BFGS: 2 14:59:26 -437.220382 0.662566 BFGS: 3 14:59:27 -437.300357 0.564061 BFGS: 4 14:59:27 -437.351936 0.497762 BFGS: 5 14:59:27 -437.392053 0.459462 BFGS: 6 14:59:27 -437.456707 0.426037 BFGS: 7 14:59:27 -437.520339 0.510446 BFGS: 8 14:59:27 -437.583764 0.523616 BFGS: 9 14:59:27 -437.645491 0.506970 BFGS: 10 14:59:27 -437.704830 0.482129 BFGS: 11 14:59:27 -437.761982 0.451733 BFGS: 12 14:59:28 -437.817282 0.422901 BFGS: 13 14:59:28 -437.871112 0.410704 BFGS: 14 14:59:28 -437.923761 0.401558 BFGS: 15 14:59:28 -437.975385 0.395177 BFGS: 16 14:59:28 -438.026090 0.390753 BFGS: 17 14:59:28 -438.075733 0.388128 BFGS: 18 14:59:28 -438.124334 0.384518 BFGS: 19 14:59:29 -438.171892 0.380855 BFGS: 20 14:59:29 -438.218353 0.375643 BFGS: 21 14:59:29 -438.263603 0.368830 BFGS: 22 14:59:29 -438.307516 0.360634 BFGS: 23 14:59:29 -438.350096 0.350121 BFGS: 24 14:59:29 -438.391291 0.337133 BFGS: 25 14:59:29 -438.430945 0.321572 BFGS: 26 14:59:30 -438.469061 0.303196 BFGS: 27 14:59:30 -438.505590 0.280886 BFGS: 28 14:59:30 -438.540381 0.254258 BFGS: 29 14:59:30 -438.573318 0.237380 BFGS: 30 14:59:30 -438.604387 0.218743 BFGS: 31 14:59:30 -438.633317 0.211955 BFGS: 32 14:59:30 -438.660069 0.222328 BFGS: 33 14:59:30 -438.682874 0.203756 BFGS: 34 14:59:30 -438.696760 0.157541 BFGS: 35 14:59:30 -438.712165 0.103748 BFGS: 36 14:59:31 -438.717941 0.086735 BFGS: 37 14:59:31 -438.721741 0.083801 BFGS: 38 14:59:31 -438.725746 0.081104 BFGS: 39 14:59:31 -438.730421 0.081899 BFGS: 40 14:59:31 -438.734320 0.078512 BFGS: 41 14:59:31 -438.737779 0.071453 BFGS: 42 14:59:31 -438.741746 0.066614 BFGS: 43 14:59:32 -438.745518 0.053752 BFGS: 44 14:59:32 -438.747588 0.054572 BFGS: 45 14:59:32 -438.748408 0.055577 BFGS: 46 14:59:32 -438.748969 0.055934 BFGS: 47 14:59:32 -438.749849 0.054325 BFGS: 48 14:59:32 -438.751056 0.050688 BFGS: 49 14:59:33 -438.752119 0.045438 BFGS: 50 14:59:33 -438.752799 0.041853 BFGS: 51 14:59:33 -438.753301 0.041244 BFGS: 52 14:59:33 -438.753834 0.040527 BFGS: 53 14:59:33 -438.754422 0.039199 BFGS: 54 14:59:33 -438.754978 0.037596 BFGS: 55 14:59:34 -438.755457 0.035601 BFGS: 56 14:59:34 -438.755896 0.033677 BFGS: 57 14:59:35 -438.756304 0.031566 BFGS: 58 14:59:35 -438.756662 0.029803 BFGS: 59 14:59:35 -438.756984 0.027868 BFGS: 60 14:59:35 -438.757331 0.025724 BFGS: 61 14:59:35 -438.757768 0.033263 BFGS: 62 14:59:36 -438.758305 0.043945 BFGS: 63 14:59:36 -438.758861 0.041098 BFGS: 64 14:59:36 -438.759294 0.028450 BFGS: 65 14:59:36 -438.759548 0.021547 BFGS: 66 14:59:37 -438.759677 0.013599 BFGS: 67 14:59:37 -438.759748 0.014243 BFGS: 68 14:59:37 -438.759797 0.014513 BFGS: 69 14:59:37 -438.759835 0.014443 BFGS: 70 14:59:37 -438.759872 0.014127 BFGS: 71 14:59:38 -438.759915 0.013640 BFGS: 72 14:59:39 -438.759968 0.013053 BFGS: 73 14:59:40 -438.760022 0.012475 BFGS: 74 14:59:40 -438.760067 0.012026 BFGS: 75 14:59:41 -438.760102 0.011552 BFGS: 76 14:59:41 -438.760138 0.010801 BFGS: 77 14:59:41 -438.760179 0.009418 BFGS: 78 14:59:42 -438.760221 0.008624 BFGS: 79 14:59:42 -438.760254 0.007546 BFGS: 80 14:59:43 -438.760279 0.006891 BFGS: 81 14:59:43 -438.760303 0.007122 BFGS: 82 14:59:43 -438.760327 0.008103 BFGS: 83 14:59:44 -438.760346 0.007861 BFGS: 84 14:59:44 -438.760359 0.005634 BFGS: 85 14:59:45 -438.760373 0.007098 BFGS: 86 14:59:45 -438.760392 0.009676 BFGS: 87 14:59:45 -438.760417 0.009497 BFGS: 88 14:59:46 -438.760437 0.005540 BFGS: 89 14:59:46 -438.760445 0.002914 BFGS: 90 14:59:47 -438.760447 0.002415 BFGS: 91 14:59:47 -438.760448 0.002271 BFGS: 92 14:59:48 -438.760449 0.002225 BFGS: 93 14:59:48 -438.760450 0.002301 BFGS: 94 14:59:48 -438.760451 0.002350 BFGS: 95 14:59:49 -438.760452 0.002330 BFGS: 96 14:59:50 -438.760453 0.002305 BFGS: 97 14:59:50 -438.760454 0.002258 BFGS: 98 14:59:51 -438.760455 0.002221 BFGS: 99 14:59:51 -438.760456 0.002150 BFGS: 100 14:59:52 -438.760459 0.002142 BFGS: 101 14:59:52 -438.760462 0.002777 BFGS: 102 14:59:52 -438.760466 0.003191 BFGS: 103 14:59:53 -438.760470 0.002770 BFGS: 104 14:59:53 -438.760474 0.002521 BFGS: 105 14:59:53 -438.760477 0.001794 BFGS: 106 14:59:54 -438.760477 0.000778 BFGS: 107 14:59:54 -438.760478 0.000235 BFGS: 108 14:59:55 -438.760478 0.000156 BFGS: 109 14:59:55 -438.760478 0.000104 BFGS: 110 14:59:56 -438.760478 0.000070 BFGS: 111 14:59:56 -438.760478 0.000048 BFGS: 112 14:59:56 -438.760478 0.000028 BFGS: 113 14:59:57 -438.760478 0.000014 BFGS: 114 14:59:57 -438.760478 0.000011 BFGS: 115 14:59:57 -438.760478 0.000006 BFGS: 116 14:59:57 -438.760478 0.000003 BFGS: 117 14:59:58 -438.760478 0.000001 BFGS: 118 14:59:58 -438.760478 0.000001 BFGS: 119 14:59:59 -438.760478 0.000000 BFGS: 120 14:59:59 -438.760478 0.000000 BFGS: 121 14:59:59 -438.760478 0.000000 BFGS: 122 14:59:59 -438.760478 0.000000 BFGS: 123 15:00:00 -438.760478 0.000000 Minimization converged after 123 steps. Maximum force component: 6.109848690223843e-09 eV/Angstrom Maximum stress component: 9.95552762785377e-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 1.23220984e-35 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([[8.626641292045433, -8.101213021826238e-19, -0.05658383604448225], [-7.345032158138751e-19, 7.814943052598616, 1.0547479724013982e-18], [-0.09296298111579462, 1.1644364432844004e-18, 8.655008218795693]]) 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] [ 1.71398622e-09 -6.67166281e-10 2.66530234e-09] [-1.71398622e-09 -6.67166281e-10 -2.66530234e-09] [-1.71398622e-09 6.67166281e-10 -2.66530234e-09] [ 1.71398622e-09 6.67166281e-10 2.66530234e-09] [-3.28074864e-09 -9.02562357e-10 -1.84399418e-09] [ 3.28074864e-09 -9.02562357e-10 1.84399418e-09] [ 3.28074864e-09 9.02562357e-10 1.84399418e-09] [-3.28074864e-09 9.02562357e-10 -1.84399418e-09] [ 2.35879191e-09 -1.52719089e-09 -5.39327328e-11] [-2.35879191e-09 -1.52719089e-09 5.39327328e-11] [-2.35879191e-09 1.52719089e-09 5.39327328e-11] [ 2.35879191e-09 1.52719089e-09 -5.39327328e-11] [ 7.93796080e-11 -1.04906381e-09 -1.32272902e-09] [-7.93796080e-11 -1.04906381e-09 1.32272902e-09] [-7.93796080e-11 1.04906381e-09 1.32272902e-09] [ 7.93796080e-11 1.04906381e-09 -1.32272902e-09] [ 7.65152802e-10 -2.68433218e-11 1.35439736e-09] [-7.65152802e-10 -2.68433218e-11 -1.35439736e-09] [-7.65152802e-10 2.68433218e-11 -1.35439736e-09] [ 7.65152802e-10 2.68433218e-11 1.35439736e-09] [ 2.30011509e-09 7.55236149e-10 4.04191750e-10] [-2.30011509e-09 7.55236149e-10 -4.04191750e-10] [-2.30011509e-09 -7.55236149e-10 -4.04191750e-10] [ 2.30011509e-09 -7.55236149e-10 4.04191750e-10] [-8.03914525e-10 3.68388833e-10 -4.04910292e-11] [ 8.03914525e-10 3.68388833e-10 4.04910292e-11] [ 8.03914525e-10 -3.68388833e-10 4.04910292e-11] [-8.03914525e-10 -3.68388833e-10 -4.04910292e-11] [ 8.93322083e-10 1.48423840e-09 3.88525022e-09] [-8.93322083e-10 1.48423840e-09 -3.88525022e-09] [-8.93322083e-10 -1.48423840e-09 -3.88525022e-09] [ 8.93322083e-10 -1.48423840e-09 3.88525022e-09] [-2.94554009e-09 2.56845753e-10 4.09931527e-10] [ 2.94554009e-09 2.56845753e-10 -4.09931527e-10] [ 2.94554009e-09 -2.56845753e-10 -4.09931527e-10] [-2.94554009e-09 -2.56845753e-10 4.09931527e-10] [-1.27653666e-10 -2.17548895e-09 6.10984869e-09] [ 1.27653666e-10 -2.17548895e-09 -6.10984869e-09] [ 1.27653666e-10 2.17548895e-09 -6.10984869e-09] [-1.27653666e-10 2.17548895e-09 6.10984869e-09] [ 2.78076367e-09 -2.90743724e-09 2.17673870e-09] [-2.78076367e-09 -2.90743724e-09 -2.17673870e-09] [-2.78076367e-09 2.90743724e-09 -2.17673870e-09] [ 2.78076367e-09 2.90743724e-09 2.17673870e-09]] stress = [ 2.88534709e-11 9.95552763e-11 6.76451734e-11 -8.04196237e-31 -7.30834413e-12 -4.95867798e-30] energy per atom = -9.140843282789545 =============================================== 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.