element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 14:59:12 -84.198329 3.790948 BFGS: 1 14:59:12 -84.809805 1.465742 BFGS: 2 14:59:12 -84.979716 0.770374 BFGS: 3 14:59:12 -85.015321 0.763834 BFGS: 4 14:59:12 -85.091094 0.736595 BFGS: 5 14:59:13 -85.148117 0.752933 BFGS: 6 14:59:13 -85.203673 0.769282 BFGS: 7 14:59:13 -85.254984 0.703666 BFGS: 8 14:59:13 -85.298098 0.601563 BFGS: 9 14:59:13 -85.330864 0.452247 BFGS: 10 14:59:13 -85.352323 0.270149 BFGS: 11 14:59:13 -85.362770 0.291955 BFGS: 12 14:59:13 -85.368184 0.314854 BFGS: 13 14:59:14 -85.381430 0.320961 BFGS: 14 14:59:14 -85.397207 0.405018 BFGS: 15 14:59:14 -85.412504 0.557976 BFGS: 16 14:59:14 -85.428465 0.722446 BFGS: 17 14:59:14 -85.450571 0.877583 BFGS: 18 14:59:14 -85.481438 1.013575 BFGS: 19 14:59:14 -85.522391 1.130419 BFGS: 20 14:59:14 -85.573831 1.226537 BFGS: 21 14:59:14 -85.634338 1.297572 BFGS: 22 14:59:14 -85.700720 1.337053 BFGS: 23 14:59:14 -85.768429 1.347574 BFGS: 24 14:59:15 -85.834098 1.338459 BFGS: 25 14:59:15 -85.895957 1.324230 BFGS: 26 14:59:15 -85.953930 1.321584 BFGS: 27 14:59:15 -86.009556 1.338330 BFGS: 28 14:59:15 -86.064274 1.367873 BFGS: 29 14:59:15 -86.118199 1.398166 BFGS: 30 14:59:15 -86.171099 1.430121 BFGS: 31 14:59:15 -86.223028 1.459980 BFGS: 32 14:59:15 -86.273989 1.491805 BFGS: 33 14:59:15 -86.324027 1.522151 BFGS: 34 14:59:15 -86.373302 1.554714 BFGS: 35 14:59:15 -86.421910 1.577082 BFGS: 36 14:59:15 -86.470121 1.608069 BFGS: 37 14:59:15 -86.518183 1.622136 BFGS: 38 14:59:16 -86.566284 1.658502 BFGS: 39 14:59:16 -86.614662 1.654771 BFGS: 40 14:59:16 -86.663257 1.703970 BFGS: 41 14:59:16 -86.712389 1.675014 BFGS: 42 14:59:16 -86.761975 1.732011 BFGS: 43 14:59:16 -86.812377 1.704777 BFGS: 44 14:59:16 -86.863517 1.737268 BFGS: 45 14:59:16 -86.915728 1.726767 BFGS: 46 14:59:16 -86.968974 1.741943 BFGS: 47 14:59:16 -87.023410 1.741790 BFGS: 48 14:59:16 -87.078964 1.743393 BFGS: 49 14:59:16 -87.135575 1.745427 BFGS: 50 14:59:17 -87.193134 1.736523 BFGS: 51 14:59:17 -87.251582 1.737955 BFGS: 52 14:59:17 -87.310658 1.717285 BFGS: 53 14:59:17 -87.370491 1.718698 BFGS: 54 14:59:17 -87.430894 1.688204 BFGS: 55 14:59:17 -87.492087 1.694439 BFGS: 56 14:59:17 -87.553790 1.659848 BFGS: 57 14:59:17 -87.616221 1.660888 BFGS: 58 14:59:17 -87.679118 1.631953 BFGS: 59 14:59:17 -87.742678 1.623796 BFGS: 60 14:59:17 -87.806729 1.601675 BFGS: 61 14:59:17 -87.871304 1.588295 BFGS: 62 14:59:17 -87.936359 1.624461 BFGS: 63 14:59:18 -88.001736 1.662882 BFGS: 64 14:59:18 -88.066674 1.703462 BFGS: 65 14:59:18 -88.130458 1.705526 BFGS: 66 14:59:18 -88.193376 1.694109 BFGS: 67 14:59:18 -88.255796 1.689556 BFGS: 68 14:59:18 -88.317800 1.713664 BFGS: 69 14:59:18 -88.379551 1.770248 BFGS: 70 14:59:18 -88.442320 1.815924 BFGS: 71 14:59:18 -88.511662 1.891350 BFGS: 72 14:59:18 -88.591582 1.964264 BFGS: 73 14:59:18 -88.685200 2.066807 BFGS: 74 14:59:18 -88.794801 2.174238 BFGS: 75 14:59:18 -88.919879 2.284749 BFGS: 76 14:59:19 -89.055994 2.364626 BFGS: 77 14:59:19 -89.191332 2.360510 BFGS: 78 14:59:19 -89.315832 2.221941 BFGS: 79 14:59:19 -89.423231 1.913275 BFGS: 80 14:59:19 -89.515441 1.533353 BFGS: 81 14:59:19 -89.603610 1.377345 BFGS: 82 14:59:19 -89.694773 1.438236 BFGS: 83 14:59:19 -89.787388 1.340974 BFGS: 84 14:59:19 -89.877919 1.253597 BFGS: 85 14:59:19 -89.963848 1.207620 BFGS: 86 14:59:19 -90.043940 1.152122 BFGS: 87 14:59:19 -90.117285 1.092976 BFGS: 88 14:59:19 -90.183820 1.027944 BFGS: 89 14:59:20 -90.244414 0.964417 BFGS: 90 14:59:20 -90.300293 0.903140 BFGS: 91 14:59:20 -90.353111 0.848763 BFGS: 92 14:59:20 -90.403797 0.806633 BFGS: 93 14:59:20 -90.453244 0.908079 BFGS: 94 14:59:20 -90.501505 0.962978 BFGS: 95 14:59:20 -90.549057 1.019511 BFGS: 96 14:59:20 -90.595534 1.030987 BFGS: 97 14:59:20 -90.640960 1.049553 BFGS: 98 14:59:20 -90.684877 1.024922 BFGS: 99 14:59:20 -90.727328 1.009125 BFGS: 100 14:59:20 -90.767744 0.956617 BFGS: 101 14:59:20 -90.806418 0.912000 BFGS: 102 14:59:21 -90.842904 0.834563 BFGS: 103 14:59:21 -90.877230 0.764614 BFGS: 104 14:59:21 -90.909014 0.669437 BFGS: 105 14:59:21 -90.938408 0.586431 BFGS: 106 14:59:21 -90.965293 0.479354 BFGS: 107 14:59:21 -90.989859 0.448431 BFGS: 108 14:59:21 -91.012172 0.392139 BFGS: 109 14:59:21 -91.032513 0.366372 BFGS: 110 14:59:21 -91.050999 0.348845 BFGS: 111 14:59:21 -91.068058 0.329586 BFGS: 112 14:59:21 -91.083594 0.302193 BFGS: 113 14:59:21 -91.098209 0.273672 BFGS: 114 14:59:21 -91.111954 0.374357 BFGS: 115 14:59:22 -91.125360 0.436762 BFGS: 116 14:59:22 -91.138529 0.531823 BFGS: 117 14:59:22 -91.152071 0.569965 BFGS: 118 14:59:22 -91.165988 0.633941 BFGS: 119 14:59:22 -91.180729 0.630666 BFGS: 120 14:59:22 -91.195959 0.638506 BFGS: 121 14:59:22 -91.211540 0.546637 BFGS: 122 14:59:22 -91.225820 0.446974 BFGS: 123 14:59:22 -91.233840 0.213793 BFGS: 124 14:59:22 -91.239434 0.192473 BFGS: 125 14:59:22 -91.244271 0.162703 BFGS: 126 14:59:22 -91.247445 0.164882 BFGS: 127 14:59:23 -91.251746 0.172592 BFGS: 128 14:59:23 -91.256685 0.186136 BFGS: 129 14:59:23 -91.260485 0.161846 BFGS: 130 14:59:23 -91.263822 0.150956 BFGS: 131 14:59:23 -91.266764 0.124419 BFGS: 132 14:59:23 -91.269323 0.113667 BFGS: 133 14:59:23 -91.271116 0.086095 BFGS: 134 14:59:23 -91.272255 0.055610 BFGS: 135 14:59:23 -91.272733 0.032858 BFGS: 136 14:59:23 -91.272820 0.024738 BFGS: 137 14:59:23 -91.272863 0.022817 BFGS: 138 14:59:23 -91.272915 0.019692 BFGS: 139 14:59:23 -91.272957 0.017966 BFGS: 140 14:59:24 -91.272989 0.017037 BFGS: 141 14:59:24 -91.273022 0.016479 BFGS: 142 14:59:24 -91.273070 0.017954 BFGS: 143 14:59:24 -91.273124 0.020094 BFGS: 144 14:59:24 -91.273167 0.014922 BFGS: 145 14:59:24 -91.273190 0.010563 BFGS: 146 14:59:24 -91.273199 0.006594 BFGS: 147 14:59:24 -91.273202 0.003000 BFGS: 148 14:59:24 -91.273202 0.001190 BFGS: 149 14:59:24 -91.273202 0.000423 BFGS: 150 14:59:24 -91.273202 0.000218 BFGS: 151 14:59:24 -91.273202 0.000147 BFGS: 152 14:59:25 -91.273202 0.000065 BFGS: 153 14:59:25 -91.273202 0.000040 BFGS: 154 14:59:25 -91.273202 0.000017 BFGS: 155 14:59:25 -91.273202 0.000006 BFGS: 156 14:59:25 -91.273202 0.000002 BFGS: 157 14:59:25 -91.273202 0.000000 BFGS: 158 14:59:25 -91.273202 0.000000 BFGS: 159 14:59:25 -91.273202 0.000000 BFGS: 160 14:59:25 -91.273202 0.000000 BFGS: 161 14:59:25 -91.273202 0.000000 Minimization converged after 161 steps. Maximum force component: 8.174651187589897e-09 eV/Angstrom Maximum stress component: 1.6056164835209455e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.12731338e-01 1.16549745e-32 6.87854474e-01] [8.12731338e-01 5.82748725e-33 5.75975524e-01] [8.12731338e-01 5.00000000e-01 1.87854474e-01] [3.12731338e-01 5.00000000e-01 7.59755241e-02] [4.47859842e-01 2.50000000e-01 3.81914999e-01] [4.47859842e-01 7.50000000e-01 3.81914999e-01] [9.47859842e-01 7.50000000e-01 8.81914999e-01] [9.47859842e-01 2.50000000e-01 8.81914999e-01] [7.43381956e-03 0.00000000e+00 7.58058559e-01] [5.07433820e-01 0.00000000e+00 5.05771439e-01] [7.43381961e-03 5.00000000e-01 5.77143902e-03] [5.07433820e-01 5.00000000e-01 2.58058559e-01]] cellpar = Cell([[4.975044269693111, 2.4787071166760382e-17, -0.5966018484189325], [7.688760684715089e-18, 5.287850108293359, 4.0764219930708e-17], [0.8416253078646478, 5.851142818173713e-17, 7.018287279829731]]) forces = [[-1.10813805e-09 4.54734554e-27 1.45250122e-09] [-2.82912087e-09 -6.19131594e-27 1.37522351e-09] [-3.92869536e-09 -2.87583623e-26 -7.32640682e-10] [ 2.67084819e-10 -1.79433756e-26 -2.55818322e-09] [ 4.82138783e-09 -2.45543696e-10 -1.71436938e-09] [ 4.82138783e-09 2.45543696e-10 -1.71436938e-09] [ 1.55237684e-09 -4.55043170e-09 1.87918179e-10] [ 1.55237684e-09 4.55043170e-09 1.87918179e-10] [ 5.40429939e-09 7.20581098e-26 5.26719406e-09] [-2.94441465e-09 -3.41097733e-26 -2.19479472e-09] [ 5.66107624e-10 1.05571350e-26 9.46113689e-10] [-8.17465119e-09 -5.20419423e-26 -5.02511882e-10]] stress = [ 1.60561648e-10 1.42457104e-10 2.76475504e-11 -3.55029628e-29 1.50102709e-11 -4.35251990e-30] energy per atom = -7.606100199502177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_6_2a2b2c_2a2b, while relaxed is A2B_oI12_46_ab_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.