element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_mC60_15_cf_e4f_ef Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9381', '0.58022633', '0.88992386', '68.7243', '0.64224576', '0.15998367', '0.58736331', '0.26068516', '0.00102159', '0.62777594', '0.09569984', '0.40375269', '0.72911977', '0.10105419', '0.11269278', '0.6116703', '0.80619913', '0.2522659', '0.54989768', '0.55625788', '0.10542368', '0.62791414', '0.047113149', '0.25549728'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.3383849 0.01068516 0.00102159] [0. 0.39224576 0.25 ] [0.78152863 0.84569984 0.40375269] [0.59181255 0.85105419 0.11269278] [0.6139362 0.55619913 0.2522659 ] [0.40532136 0.30625788 0.10542368] [0. 0.90998367 0.25 ] [0.63341142 0.79711315 0.25549728]] spacegroup = 15 cell = [[11.9381, 0, 0], [0, 6.9268, 0], [-8.0831344858412, 0, 9.8999610794085]] ========================================= Step Time Energy fmax BFGS: 0 15:42:44 -871.297238 3.628019 BFGS: 1 15:42:44 -874.335123 1.420106 BFGS: 2 15:42:44 -875.036263 0.940615 BFGS: 3 15:42:44 -875.202872 0.251611 BFGS: 4 15:42:44 -875.218068 0.182629 BFGS: 5 15:42:44 -875.249513 0.323621 BFGS: 6 15:42:44 -875.278066 0.414582 BFGS: 7 15:42:45 -875.303714 0.343704 BFGS: 8 15:42:45 -875.321928 0.159022 BFGS: 9 15:42:45 -875.329839 0.098155 BFGS: 10 15:42:45 -875.336286 0.104300 BFGS: 11 15:42:45 -875.341389 0.103104 BFGS: 12 15:42:45 -875.344979 0.094183 BFGS: 13 15:42:45 -875.347176 0.086232 BFGS: 14 15:42:45 -875.348680 0.082612 BFGS: 15 15:42:45 -875.350139 0.082204 BFGS: 16 15:42:45 -875.351295 0.083720 BFGS: 17 15:42:45 -875.352317 0.084889 BFGS: 18 15:42:45 -875.353408 0.084180 BFGS: 19 15:42:45 -875.354846 0.080500 BFGS: 20 15:42:45 -875.358675 0.072562 BFGS: 21 15:42:45 -875.361593 0.070005 BFGS: 22 15:42:45 -875.365416 0.080509 BFGS: 23 15:42:45 -875.369565 0.075374 BFGS: 24 15:42:45 -875.372173 0.060297 BFGS: 25 15:42:45 -875.372828 0.053565 BFGS: 26 15:42:45 -875.375207 0.058717 BFGS: 27 15:42:45 -875.378426 0.068460 BFGS: 28 15:42:45 -875.381616 0.071130 BFGS: 29 15:42:45 -875.384412 0.075652 BFGS: 30 15:42:45 -875.386959 0.063872 BFGS: 31 15:42:45 -875.388634 0.044599 BFGS: 32 15:42:45 -875.390082 0.042791 BFGS: 33 15:42:45 -875.393853 0.053828 BFGS: 34 15:42:45 -875.394911 0.042169 BFGS: 35 15:42:45 -875.395713 0.039795 BFGS: 36 15:42:45 -875.396181 0.040298 BFGS: 37 15:42:46 -875.396571 0.041678 BFGS: 38 15:42:46 -875.397087 0.042700 BFGS: 39 15:42:46 -875.398412 0.042395 BFGS: 40 15:42:46 -875.398956 0.040702 BFGS: 41 15:42:46 -875.399813 0.039513 BFGS: 42 15:42:46 -875.400951 0.038386 BFGS: 43 15:42:46 -875.401483 0.036566 BFGS: 44 15:42:46 -875.402199 0.034258 BFGS: 45 15:42:46 -875.402773 0.033261 BFGS: 46 15:42:46 -875.403463 0.033329 BFGS: 47 15:42:46 -875.404540 0.053813 BFGS: 48 15:42:46 -875.407811 0.075028 BFGS: 49 15:42:47 -875.410663 0.074328 BFGS: 50 15:42:47 -875.412530 0.054336 BFGS: 51 15:42:47 -875.413704 0.038019 BFGS: 52 15:42:47 -875.414217 0.036256 BFGS: 53 15:42:47 -875.415099 0.029229 BFGS: 54 15:42:47 -875.415263 0.033518 BFGS: 55 15:42:47 -875.416339 0.026197 BFGS: 56 15:42:48 -875.416663 0.023269 BFGS: 57 15:42:48 -875.416381 0.023679 BFGS: 58 15:42:48 -875.418127 0.026900 BFGS: 59 15:42:48 -875.418651 0.030518 BFGS: 60 15:42:48 -875.419773 0.030101 BFGS: 61 15:42:48 -875.420207 0.027008 BFGS: 62 15:42:48 -875.420525 0.021558 BFGS: 63 15:42:48 -875.420804 0.016149 BFGS: 64 15:42:48 -875.420980 0.014961 BFGS: 65 15:42:48 -875.421071 0.006889 BFGS: 66 15:42:48 -875.421090 0.006093 BFGS: 67 15:42:48 -875.421093 0.006074 BFGS: 68 15:42:48 -875.421078 0.005978 BFGS: 69 15:42:49 -875.421097 0.005722 BFGS: 70 15:42:49 -875.421090 0.005327 BFGS: 71 15:42:49 -875.421094 0.004825 BFGS: 72 15:42:49 -875.421098 0.004651 BFGS: 73 15:42:49 -875.421116 0.004548 BFGS: 74 15:42:49 -875.420010 0.005274 BFGS: 75 15:42:49 -875.420034 0.003746 BFGS: 76 15:42:49 -875.420043 0.002221 BFGS: 77 15:42:49 -875.420046 0.001809 BFGS: 78 15:42:49 -875.421159 0.001760 BFGS: 79 15:42:49 -875.421166 0.001175 BFGS: 80 15:42:49 -875.421171 0.001301 BFGS: 81 15:42:49 -875.421174 0.001399 BFGS: 82 15:42:49 -875.421161 0.001413 BFGS: 83 15:42:49 -875.421170 0.001444 BFGS: 84 15:42:50 -875.421153 0.001449 BFGS: 85 15:42:50 -875.421146 0.001466 BFGS: 86 15:42:50 -875.421155 0.002042 BFGS: 87 15:42:50 -875.421646 0.002060 BFGS: 88 15:42:50 -875.421640 0.001183 BFGS: 89 15:42:50 -875.421656 0.000328 BFGS: 90 15:42:50 -875.421641 0.000012 BFGS: 91 15:42:51 -875.421636 0.000003 BFGS: 92 15:42:51 -875.421643 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0.000001 BFGS: 9899 16:19:03 -875.421639 0.000000 BFGS: 9900 16:19:03 -875.421634 0.000000 BFGS: 9901 16:19:03 -875.421641 0.000001 BFGS: 9902 16:19:03 -875.421641 0.000000 BFGS: 9903 16:19:04 -875.421636 0.000000 BFGS: 9904 16:19:04 -875.421638 0.000000 BFGS: 9905 16:19:04 -875.421636 0.000000 BFGS: 9906 16:19:04 -875.421636 0.000000 BFGS: 9907 16:19:05 -875.421640 0.000000 BFGS: 9908 16:19:05 -875.421641 0.000001 BFGS: 9909 16:19:05 -875.421636 0.000000 BFGS: 9910 16:19:05 -875.421639 0.000000 BFGS: 9911 16:19:05 -875.421637 0.000000 BFGS: 9912 16:19:06 -875.421643 0.000001 BFGS: 9913 16:19:06 -875.421638 0.000000 BFGS: 9914 16:19:06 -875.421633 0.000000 BFGS: 9915 16:19:06 -875.421640 0.000000 BFGS: 9916 16:19:06 -875.421637 0.000000 BFGS: 9917 16:19:07 -875.421640 0.000000 BFGS: 9918 16:19:07 -875.421639 0.000000 BFGS: 9919 16:19:07 -875.421646 0.000001 BFGS: 9920 16:19:07 -875.421638 0.000000 BFGS: 9921 16:19:07 -875.421640 0.000000 BFGS: 9922 16:19:07 -875.421636 0.000000 BFGS: 9923 16:19:07 -875.421637 0.000000 BFGS: 9924 16:19:08 -875.421640 0.000001 BFGS: 9925 16:19:08 -875.421638 0.000000 BFGS: 9926 16:19:08 -875.421638 0.000000 BFGS: 9927 16:19:08 -875.421635 0.000000 BFGS: 9928 16:19:08 -875.421639 0.000000 BFGS: 9929 16:19:08 -875.421638 0.000000 BFGS: 9930 16:19:08 -875.421638 0.000000 BFGS: 9931 16:19:08 -875.421639 0.000001 BFGS: 9932 16:19:09 -875.421639 0.000000 BFGS: 9933 16:19:09 -875.421639 0.000000 BFGS: 9934 16:19:10 -875.421636 0.000000 BFGS: 9935 16:19:10 -875.421647 0.000001 BFGS: 9936 16:19:10 -875.421638 0.000000 BFGS: 9937 16:19:10 -875.421637 0.000000 BFGS: 9938 16:19:10 -875.421639 0.000001 BFGS: 9939 16:19:10 -875.421639 0.000000 BFGS: 9940 16:19:10 -875.421637 0.000000 BFGS: 9941 16:19:10 -875.421639 0.000000 BFGS: 9942 16:19:11 -875.421638 0.000000 BFGS: 9943 16:19:11 -875.421636 0.000000 BFGS: 9944 16:19:11 -875.421635 0.000000 BFGS: 9945 16:19:11 -875.421646 0.000001 BFGS: 9946 16:19:11 -875.421637 0.000000 BFGS: 9947 16:19:11 -875.421638 0.000000 BFGS: 9948 16:19:11 -875.421636 0.000000 BFGS: 9949 16:19:12 -875.421637 0.000000 BFGS: 9950 16:19:12 -875.421641 0.000001 BFGS: 9951 16:19:13 -875.421638 0.000000 BFGS: 9952 16:19:13 -875.421639 0.000000 BFGS: 9953 16:19:13 -875.421641 0.000001 BFGS: 9954 16:19:14 -875.421638 0.000000 BFGS: 9955 16:19:15 -875.421637 0.000000 BFGS: 9956 16:19:15 -875.421642 0.000000 BFGS: 9957 16:19:16 -875.421639 0.000001 BFGS: 9958 16:19:16 -875.421637 0.000000 BFGS: 9959 16:19:17 -875.421636 0.000000 BFGS: 9960 16:19:17 -875.421637 0.000000 BFGS: 9961 16:19:17 -875.421642 0.000000 BFGS: 9962 16:19:18 -875.421636 0.000000 BFGS: 9963 16:19:18 -875.421642 0.000000 BFGS: 9964 16:19:18 -875.421635 0.000000 BFGS: 9965 16:19:18 -875.421639 0.000000 BFGS: 9966 16:19:18 -875.421637 0.000000 BFGS: 9967 16:19:19 -875.421639 0.000000 BFGS: 9968 16:19:19 -875.421640 0.000000 BFGS: 9969 16:19:19 -875.421636 0.000001 BFGS: 9970 16:19:19 -875.421640 0.000000 BFGS: 9971 16:19:19 -875.421638 0.000000 BFGS: 9972 16:19:20 -875.421639 0.000000 BFGS: 9973 16:19:20 -875.421637 0.000000 BFGS: 9974 16:19:20 -875.421641 0.000001 BFGS: 9975 16:19:20 -875.421641 0.000001 BFGS: 9976 16:19:21 -875.421638 0.000000 BFGS: 9977 16:19:21 -875.421638 0.000000 BFGS: 9978 16:19:21 -875.421641 0.000000 BFGS: 9979 16:19:22 -875.421636 0.000000 BFGS: 9980 16:19:22 -875.421636 0.000000 BFGS: 9981 16:19:22 -875.421637 0.000000 BFGS: 9982 16:19:23 -875.421644 0.000001 BFGS: 9983 16:19:23 -875.421638 0.000000 BFGS: 9984 16:19:24 -875.421636 0.000000 BFGS: 9985 16:19:24 -875.421636 0.000000 BFGS: 9986 16:19:24 -875.421641 0.000001 BFGS: 9987 16:19:25 -875.421638 0.000000 BFGS: 9988 16:19:25 -875.421641 0.000000 BFGS: 9989 16:19:25 -875.421636 0.000000 BFGS: 9990 16:19:25 -875.421635 0.000000 BFGS: 9991 16:19:26 -875.421639 0.000000 BFGS: 9992 16:19:26 -875.421640 0.000000 BFGS: 9993 16:19:27 -875.421642 0.000000 BFGS: 9994 16:19:27 -875.421637 0.000000 BFGS: 9995 16:19:27 -875.421639 0.000001 BFGS: 9996 16:19:28 -875.421638 0.000000 BFGS: 9997 16:19:28 -875.421639 0.000000 BFGS: 9998 16:19:28 -875.421644 0.000001 BFGS: 9999 16:19:28 -875.421637 0.000000 BFGS: 10000 16:19:29 -875.421639 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.968745132923675e-07 eV/Angstrom Maximum stress component: 3.807785507269553e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.12796130e-15 8.30785142e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.77455458e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.36759997e-01 2.75437578e-03 1.31140290e-03] [6.63240003e-01 2.75437578e-03 4.98688597e-01] [8.36759997e-01 5.02754376e-01 1.31140290e-03] [1.63240003e-01 5.02754376e-01 4.98688597e-01] [6.63240003e-01 9.97245624e-01 9.98688597e-01] [3.36759997e-01 9.97245624e-01 5.01311403e-01] [1.63240003e-01 4.97245624e-01 9.98688597e-01] [8.36759997e-01 4.97245624e-01 5.01311403e-01] [6.01580249e-16 3.82224034e-01 2.50000000e-01] [5.00000000e-01 8.82224034e-01 2.50000000e-01] [8.27173057e-16 6.17775966e-01 7.50000000e-01] [5.00000000e-01 1.17775966e-01 7.50000000e-01] [7.76421612e-01 8.41346808e-01 4.02428567e-01] [2.23578388e-01 8.41346808e-01 9.75714334e-02] [2.76421612e-01 3.41346808e-01 4.02428567e-01] [7.23578388e-01 3.41346808e-01 9.75714334e-02] [2.23578388e-01 1.58653192e-01 5.97571433e-01] [7.76421612e-01 1.58653192e-01 9.02428567e-01] [7.23578388e-01 6.58653192e-01 5.97571433e-01] [2.76421612e-01 6.58653192e-01 9.02428567e-01] [6.01984872e-01 8.54168706e-01 1.25453316e-01] [3.98015128e-01 8.54168706e-01 3.74546684e-01] [1.01984872e-01 3.54168706e-01 1.25453316e-01] [8.98015128e-01 3.54168706e-01 3.74546684e-01] [3.98015128e-01 1.45831294e-01 8.74546684e-01] [6.01984872e-01 1.45831294e-01 6.25453316e-01] [8.98015128e-01 6.45831294e-01 8.74546684e-01] [1.01984872e-01 6.45831294e-01 6.25453316e-01] [6.09048303e-01 5.62045920e-01 2.52733439e-01] [3.90951697e-01 5.62045920e-01 2.47266561e-01] [1.09048303e-01 6.20459197e-02 2.52733439e-01] [8.90951697e-01 6.20459197e-02 2.47266561e-01] [3.90951697e-01 4.37954080e-01 7.47266561e-01] [6.09048303e-01 4.37954080e-01 7.52733439e-01] [8.90951697e-01 9.37954080e-01 7.47266561e-01] [1.09048303e-01 9.37954080e-01 7.52733439e-01] [4.12472428e-01 3.06700808e-01 1.13488122e-01] [5.87527572e-01 3.06700808e-01 3.86511878e-01] [9.12472428e-01 8.06700808e-01 1.13488122e-01] [8.75275717e-02 8.06700808e-01 3.86511878e-01] [5.87527572e-01 6.93299192e-01 8.86511878e-01] [4.12472428e-01 6.93299192e-01 6.13488122e-01] [8.75275717e-02 1.93299192e-01 8.86511878e-01] [9.12472428e-01 1.93299192e-01 6.13488122e-01] [6.01581482e-16 9.11242440e-01 2.50000000e-01] [5.00000000e-01 4.11242440e-01 2.50000000e-01] [7.51974405e-16 8.87575601e-02 7.50000000e-01] [5.00000000e-01 5.88757560e-01 7.50000000e-01] [6.34563952e-01 7.97090453e-01 2.58194893e-01] [3.65436048e-01 7.97090453e-01 2.41805107e-01] [1.34563952e-01 2.97090453e-01 2.58194893e-01] [8.65436048e-01 2.97090453e-01 2.41805107e-01] [3.65436048e-01 2.02909547e-01 7.41805107e-01] [6.34563952e-01 2.02909547e-01 7.58194893e-01] [8.65436048e-01 7.02909547e-01 7.41805107e-01] [1.34563952e-01 7.02909547e-01 7.58194893e-01]] cellpar = Cell([[11.811288502676826, -8.495533642780252e-20, -0.02288201143418502], [-2.7527987196439014e-20, 6.847976413588477, 4.091372947901692e-18], [-8.017601956172516, 5.925877003496777e-18, 10.098197829197943]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.95298296e-30 2.92168294e-48 4.97879593e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.49634550e-30 2.30383738e-48 3.97401138e-30] [-6.99161327e-09 3.15097687e-08 -5.87713152e-08] [ 6.99161327e-09 3.15097687e-08 5.87713152e-08] [-6.99161327e-09 3.15097687e-08 -5.87713152e-08] [ 6.99161327e-09 3.15097687e-08 5.87713152e-08] [ 6.99161327e-09 -3.15097687e-08 5.87713152e-08] [-6.99161327e-09 -3.15097687e-08 -5.87713152e-08] [ 6.99161327e-09 -3.15097687e-08 5.87713152e-08] [-6.99161327e-09 -3.15097687e-08 -5.87713152e-08] [ 1.33939907e-28 -3.25327590e-08 -1.94409148e-26] [ 1.30777520e-28 -3.25327590e-08 -1.94369318e-26] [-1.63473491e-28 3.25327590e-08 1.94429605e-26] [-1.50993641e-28 3.25327590e-08 1.94389594e-26] [-2.73303585e-09 2.10826707e-08 -2.04695541e-08] [ 2.73303585e-09 2.10826707e-08 2.04695541e-08] [-2.73303585e-09 2.10826707e-08 -2.04695541e-08] [ 2.73303585e-09 2.10826707e-08 2.04695541e-08] [ 2.73303585e-09 -2.10826707e-08 2.04695541e-08] [-2.73303585e-09 -2.10826707e-08 -2.04695541e-08] [ 2.73303585e-09 -2.10826707e-08 2.04695541e-08] [-2.73303585e-09 -2.10826707e-08 -2.04695541e-08] [ 8.91928767e-08 -3.71549418e-08 -2.27606980e-08] [-8.91928767e-08 -3.71549418e-08 2.27606980e-08] [ 8.91928767e-08 -3.71549418e-08 -2.27606980e-08] [-8.91928767e-08 -3.71549418e-08 2.27606980e-08] [-8.91928767e-08 3.71549418e-08 2.27606980e-08] [ 8.91928767e-08 3.71549418e-08 -2.27606980e-08] [-8.91928767e-08 3.71549418e-08 2.27606980e-08] [ 8.91928767e-08 3.71549418e-08 -2.27606980e-08] [ 1.96874513e-07 -1.76336110e-08 3.95742666e-08] [-1.96874513e-07 -1.76336110e-08 -3.95742666e-08] [ 1.96874513e-07 -1.76336110e-08 3.95742666e-08] [-1.96874513e-07 -1.76336110e-08 -3.95742666e-08] [-1.96874513e-07 1.76336110e-08 -3.95742666e-08] [ 1.96874513e-07 1.76336110e-08 3.95742666e-08] [-1.96874513e-07 1.76336110e-08 -3.95742666e-08] [ 1.96874513e-07 1.76336110e-08 3.95742666e-08] [-1.11078377e-08 -5.59998680e-08 -7.37791497e-08] [ 1.11078377e-08 -5.59998680e-08 7.37791497e-08] [-1.11078377e-08 -5.59998680e-08 -7.37791497e-08] [ 1.11078377e-08 -5.59998680e-08 7.37791497e-08] [ 1.11078377e-08 5.59998680e-08 7.37791497e-08] [-1.11078377e-08 5.59998680e-08 -7.37791497e-08] [ 1.11078377e-08 5.59998680e-08 7.37791497e-08] [-1.11078377e-08 5.59998680e-08 -7.37791497e-08] [ 5.80749501e-29 -2.70339796e-08 -1.60879177e-26] [ 5.80749501e-29 -2.70339796e-08 -1.60879177e-26] [-3.91006319e-29 2.70339796e-08 1.60640195e-26] [-5.80749501e-29 2.70339796e-08 1.60879177e-26] [ 1.03839378e-07 1.40848239e-08 -7.91341158e-10] [-1.03839378e-07 1.40848239e-08 7.91341158e-10] [ 1.03839378e-07 1.40848239e-08 -7.91341158e-10] [-1.03839378e-07 1.40848239e-08 7.91341158e-10] [-1.03839378e-07 -1.40848239e-08 7.91341158e-10] [ 1.03839378e-07 -1.40848239e-08 -7.91341158e-10] [-1.03839378e-07 -1.40848239e-08 7.91341158e-10] [ 1.03839378e-07 -1.40848239e-08 -7.91341158e-10]] stress = [-2.40793862e-09 2.04317478e-10 3.80778551e-09 -5.59792484e-30 -5.33882735e-10 -9.43819658e-30] energy per atom = -14.59036064242221 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_mC60_15_cf_e4f_ef, while relaxed is AB3C_mC60_15_af_e4f_ef. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.