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 10:48:37 -871.297238 3.6280 BFGS: 1 10:48:37 -874.335123 1.4201 BFGS: 2 10:48:37 -875.036263 0.9406 BFGS: 3 10:48:37 -875.202872 0.2516 BFGS: 4 10:48:37 -875.218068 0.1826 BFGS: 5 10:48:38 -875.249513 0.3236 BFGS: 6 10:48:38 -875.278066 0.4146 BFGS: 7 10:48:38 -875.303714 0.3437 BFGS: 8 10:48:38 -875.321928 0.1590 BFGS: 9 10:48:38 -875.329839 0.0982 BFGS: 10 10:48:38 -875.336286 0.1043 BFGS: 11 10:48:38 -875.341389 0.1031 BFGS: 12 10:48:38 -875.344979 0.0942 BFGS: 13 10:48:38 -875.347176 0.0862 BFGS: 14 10:48:38 -875.348680 0.0826 BFGS: 15 10:48:38 -875.350139 0.0822 BFGS: 16 10:48:38 -875.351295 0.0837 BFGS: 17 10:48:38 -875.352317 0.0849 BFGS: 18 10:48:38 -875.353408 0.0842 BFGS: 19 10:48:38 -875.354846 0.0805 BFGS: 20 10:48:38 -875.358675 0.0726 BFGS: 21 10:48:38 -875.361593 0.0700 BFGS: 22 10:48:38 -875.365416 0.0805 BFGS: 23 10:48:38 -875.369565 0.0754 BFGS: 24 10:48:39 -875.372173 0.0603 BFGS: 25 10:48:39 -875.372828 0.0536 BFGS: 26 10:48:39 -875.375207 0.0587 BFGS: 27 10:48:39 -875.378426 0.0685 BFGS: 28 10:48:39 -875.381616 0.0711 BFGS: 29 10:48:39 -875.384412 0.0757 BFGS: 30 10:48:39 -875.386959 0.0639 BFGS: 31 10:48:39 -875.388634 0.0446 BFGS: 32 10:48:39 -875.390082 0.0428 BFGS: 33 10:48:39 -875.393853 0.0538 BFGS: 34 10:48:39 -875.394911 0.0422 BFGS: 35 10:48:39 -875.395713 0.0398 BFGS: 36 10:48:39 -875.396181 0.0403 BFGS: 37 10:48:39 -875.396571 0.0417 BFGS: 38 10:48:39 -875.397087 0.0427 BFGS: 39 10:48:39 -875.398412 0.0424 BFGS: 40 10:48:39 -875.398956 0.0407 BFGS: 41 10:48:39 -875.399813 0.0395 BFGS: 42 10:48:39 -875.400951 0.0384 BFGS: 43 10:48:39 -875.401483 0.0366 BFGS: 44 10:48:39 -875.402199 0.0343 BFGS: 45 10:48:39 -875.402773 0.0333 BFGS: 46 10:48:39 -875.403463 0.0333 BFGS: 47 10:48:39 -875.404540 0.0538 BFGS: 48 10:48:39 -875.407811 0.0750 BFGS: 49 10:48:40 -875.410663 0.0743 BFGS: 50 10:48:40 -875.412530 0.0543 BFGS: 51 10:48:40 -875.413704 0.0380 BFGS: 52 10:48:40 -875.414217 0.0363 BFGS: 53 10:48:40 -875.415099 0.0292 BFGS: 54 10:48:40 -875.415263 0.0335 BFGS: 55 10:48:40 -875.416339 0.0262 BFGS: 56 10:48:40 -875.416663 0.0233 BFGS: 57 10:48:40 -875.416381 0.0237 BFGS: 58 10:48:40 -875.418127 0.0269 BFGS: 59 10:48:40 -875.418651 0.0305 BFGS: 60 10:48:40 -875.419773 0.0301 BFGS: 61 10:48:40 -875.420207 0.0270 BFGS: 62 10:48:40 -875.420525 0.0216 BFGS: 63 10:48:40 -875.420804 0.0161 BFGS: 64 10:48:41 -875.420980 0.0150 BFGS: 65 10:48:41 -875.421071 0.0069 BFGS: 66 10:48:41 -875.421090 0.0061 BFGS: 67 10:48:41 -875.421093 0.0061 BFGS: 68 10:48:41 -875.421078 0.0060 BFGS: 69 10:48:41 -875.421097 0.0057 BFGS: 70 10:48:41 -875.421090 0.0053 BFGS: 71 10:48:41 -875.421094 0.0048 BFGS: 72 10:48:41 -875.421099 0.0047 BFGS: 73 10:48:41 -875.421117 0.0045 BFGS: 74 10:48:42 -875.420014 0.0053 BFGS: 75 10:48:42 -875.420036 0.0037 BFGS: 76 10:48:42 -875.420044 0.0022 BFGS: 77 10:48:42 -875.420049 0.0018 BFGS: 78 10:48:43 -875.421141 0.0018 BFGS: 79 10:48:43 -875.421169 0.0012 BFGS: 80 10:48:43 -875.421173 0.0013 BFGS: 81 10:48:43 -875.421158 0.0014 BFGS: 82 10:48:43 -875.421175 0.0014 BFGS: 83 10:48:43 -875.421163 0.0014 BFGS: 84 10:48:43 -875.421167 0.0014 BFGS: 85 10:48:43 -875.421143 0.0015 BFGS: 86 10:48:43 -875.421144 0.0020 BFGS: 87 10:48:43 -875.421646 0.0021 BFGS: 88 10:48:43 -875.421648 0.0012 BFGS: 89 10:48:43 -875.421642 0.0003 BFGS: 90 10:48:44 -875.421648 0.0000 BFGS: 91 10:48:44 -875.421637 0.0000 BFGS: 92 10:48:44 -875.421650 0.0000 BFGS: 93 10:48:44 -875.421647 0.0000 BFGS: 94 10:48:44 -875.421651 0.0000 BFGS: 95 10:48:44 -875.421644 0.0000 BFGS: 96 10:48:44 -875.421648 0.0000 BFGS: 97 10:48:44 -875.421647 0.0000 BFGS: 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10:55:41 -875.421637 0.0000 BFGS: 9843 10:55:41 -875.421637 0.0000 BFGS: 9844 10:55:41 -875.421641 0.0000 BFGS: 9845 10:55:41 -875.421641 0.0000 BFGS: 9846 10:55:41 -875.421637 0.0000 BFGS: 9847 10:55:41 -875.421637 0.0000 BFGS: 9848 10:55:41 -875.421638 0.0000 BFGS: 9849 10:55:41 -875.421636 0.0000 BFGS: 9850 10:55:41 -875.421640 0.0000 BFGS: 9851 10:55:41 -875.421640 0.0000 BFGS: 9852 10:55:41 -875.421633 0.0000 BFGS: 9853 10:55:41 -875.421641 0.0000 BFGS: 9854 10:55:41 -875.421634 0.0000 BFGS: 9855 10:55:41 -875.421637 0.0000 BFGS: 9856 10:55:41 -875.421639 0.0000 BFGS: 9857 10:55:41 -875.421634 0.0000 BFGS: 9858 10:55:41 -875.421643 0.0000 BFGS: 9859 10:55:41 -875.421636 0.0000 BFGS: 9860 10:55:41 -875.421639 0.0000 BFGS: 9861 10:55:41 -875.421635 0.0000 BFGS: 9862 10:55:41 -875.421642 0.0000 BFGS: 9863 10:55:41 -875.421635 0.0000 BFGS: 9864 10:55:41 -875.421642 0.0000 BFGS: 9865 10:55:41 -875.421636 0.0000 BFGS: 9866 10:55:41 -875.421637 0.0000 BFGS: 9867 10:55:41 -875.421637 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10:55:42 -875.421639 0.0000 BFGS: 9894 10:55:42 -875.421634 0.0000 BFGS: 9895 10:55:42 -875.421641 0.0000 BFGS: 9896 10:55:42 -875.421634 0.0000 BFGS: 9897 10:55:42 -875.421641 0.0000 BFGS: 9898 10:55:42 -875.421635 0.0000 BFGS: 9899 10:55:42 -875.421640 0.0000 BFGS: 9900 10:55:42 -875.421636 0.0000 BFGS: 9901 10:55:42 -875.421638 0.0000 BFGS: 9902 10:55:42 -875.421639 0.0000 BFGS: 9903 10:55:42 -875.421637 0.0000 BFGS: 9904 10:55:42 -875.421637 0.0000 BFGS: 9905 10:55:42 -875.421639 0.0000 BFGS: 9906 10:55:43 -875.421635 0.0000 BFGS: 9907 10:55:43 -875.421641 0.0000 BFGS: 9908 10:55:43 -875.421636 0.0000 BFGS: 9909 10:55:43 -875.421636 0.0000 BFGS: 9910 10:55:43 -875.421638 0.0000 BFGS: 9911 10:55:43 -875.421636 0.0000 BFGS: 9912 10:55:43 -875.421637 0.0000 BFGS: 9913 10:55:43 -875.421640 0.0000 BFGS: 9914 10:55:43 -875.421636 0.0000 BFGS: 9915 10:55:43 -875.421637 0.0000 BFGS: 9916 10:55:43 -875.421639 0.0000 BFGS: 9917 10:55:43 -875.421636 0.0000 BFGS: 9918 10:55:43 -875.421644 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10:55:44 -875.421637 0.0000 BFGS: 9945 10:55:44 -875.421639 0.0000 BFGS: 9946 10:55:44 -875.421636 0.0000 BFGS: 9947 10:55:44 -875.421638 0.0000 BFGS: 9948 10:55:44 -875.421636 0.0000 BFGS: 9949 10:55:44 -875.421639 0.0000 BFGS: 9950 10:55:44 -875.421637 0.0000 BFGS: 9951 10:55:44 -875.421640 0.0000 BFGS: 9952 10:55:44 -875.421636 0.0000 BFGS: 9953 10:55:44 -875.421641 0.0000 BFGS: 9954 10:55:44 -875.421634 0.0000 BFGS: 9955 10:55:44 -875.421638 0.0000 BFGS: 9956 10:55:44 -875.421634 0.0000 BFGS: 9957 10:55:44 -875.421643 0.0000 BFGS: 9958 10:55:44 -875.421636 0.0000 BFGS: 9959 10:55:44 -875.421639 0.0000 BFGS: 9960 10:55:44 -875.421636 0.0000 BFGS: 9961 10:55:44 -875.421641 0.0000 BFGS: 9962 10:55:44 -875.421633 0.0000 BFGS: 9963 10:55:44 -875.421644 0.0000 BFGS: 9964 10:55:44 -875.421640 0.0000 BFGS: 9965 10:55:44 -875.421635 0.0000 BFGS: 9966 10:55:44 -875.421637 0.0000 BFGS: 9967 10:55:44 -875.421638 0.0000 BFGS: 9968 10:55:44 -875.421636 0.0000 BFGS: 9969 10:55:44 -875.421643 0.0000 BFGS: 9970 10:55:44 -875.421635 0.0000 BFGS: 9971 10:55:44 -875.421636 0.0000 BFGS: 9972 10:55:44 -875.421637 0.0000 BFGS: 9973 10:55:44 -875.421637 0.0000 BFGS: 9974 10:55:44 -875.421636 0.0000 BFGS: 9975 10:55:44 -875.421640 0.0000 BFGS: 9976 10:55:44 -875.421638 0.0000 BFGS: 9977 10:55:44 -875.421634 0.0000 BFGS: 9978 10:55:44 -875.421636 0.0000 BFGS: 9979 10:55:44 -875.421641 0.0000 BFGS: 9980 10:55:44 -875.421632 0.0000 BFGS: 9981 10:55:44 -875.421638 0.0000 BFGS: 9982 10:55:45 -875.421638 0.0000 BFGS: 9983 10:55:45 -875.421640 0.0000 BFGS: 9984 10:55:45 -875.421637 0.0000 BFGS: 9985 10:55:45 -875.421637 0.0000 BFGS: 9986 10:55:45 -875.421640 0.0000 BFGS: 9987 10:55:45 -875.421635 0.0000 BFGS: 9988 10:55:45 -875.421640 0.0000 BFGS: 9989 10:55:45 -875.421635 0.0000 BFGS: 9990 10:55:45 -875.421639 0.0000 BFGS: 9991 10:55:45 -875.421636 0.0000 BFGS: 9992 10:55:45 -875.421639 0.0000 BFGS: 9993 10:55:45 -875.421638 0.0000 BFGS: 9994 10:55:45 -875.421639 0.0000 BFGS: 9995 10:55:45 -875.421635 0.0000 BFGS: 9996 10:55:45 -875.421637 0.0000 BFGS: 9997 10:55:45 -875.421640 0.0000 BFGS: 9998 10:55:45 -875.421640 0.0000 BFGS: 9999 10:55:45 -875.421634 0.0000 BFGS: 10000 10:55:45 -875.421641 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.63972068753702e-07 eV/Angstrom Maximum stress component: 6.313613240885313e-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 3.63112490e-31 5.95242496e-32] [3.30868647e-15 3.89124685e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.60250451e-19] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.36759998e-01 2.75437707e-03 1.31140357e-03] [6.63240002e-01 2.75437707e-03 4.98688596e-01] [8.36759998e-01 5.02754377e-01 1.31140357e-03] [1.63240002e-01 5.02754377e-01 4.98688596e-01] [6.63240002e-01 9.97245623e-01 9.98688596e-01] [3.36759998e-01 9.97245623e-01 5.01311404e-01] [1.63240002e-01 4.97245623e-01 9.98688596e-01] [8.36759998e-01 4.97245623e-01 5.01311404e-01] [1.65435457e-15 3.82224034e-01 2.50000000e-01] [5.00000000e-01 8.82224034e-01 2.50000000e-01] [3.30870479e-15 6.17775966e-01 7.50000000e-01] [5.00000000e-01 1.17775966e-01 7.50000000e-01] [7.76421612e-01 8.41346811e-01 4.02428566e-01] [2.23578388e-01 8.41346811e-01 9.75714336e-02] [2.76421612e-01 3.41346811e-01 4.02428566e-01] [7.23578388e-01 3.41346811e-01 9.75714336e-02] [2.23578388e-01 1.58653189e-01 5.97571434e-01] [7.76421612e-01 1.58653189e-01 9.02428566e-01] [7.23578388e-01 6.58653189e-01 5.97571434e-01] [2.76421612e-01 6.58653189e-01 9.02428566e-01] [6.01984871e-01 8.54168706e-01 1.25453316e-01] [3.98015129e-01 8.54168706e-01 3.74546684e-01] [1.01984871e-01 3.54168706e-01 1.25453316e-01] [8.98015129e-01 3.54168706e-01 3.74546684e-01] [3.98015129e-01 1.45831294e-01 8.74546684e-01] [6.01984871e-01 1.45831294e-01 6.25453316e-01] [8.98015129e-01 6.45831294e-01 8.74546684e-01] [1.01984871e-01 6.45831294e-01 6.25453316e-01] [6.09048304e-01 5.62045920e-01 2.52733441e-01] [3.90951696e-01 5.62045920e-01 2.47266559e-01] [1.09048304e-01 6.20459204e-02 2.52733441e-01] [8.90951696e-01 6.20459204e-02 2.47266559e-01] [3.90951696e-01 4.37954080e-01 7.47266559e-01] [6.09048304e-01 4.37954080e-01 7.52733441e-01] [8.90951696e-01 9.37954080e-01 7.47266559e-01] [1.09048304e-01 9.37954080e-01 7.52733441e-01] [4.12472429e-01 3.06700809e-01 1.13488122e-01] [5.87527571e-01 3.06700809e-01 3.86511878e-01] [9.12472429e-01 8.06700809e-01 1.13488122e-01] [8.75275713e-02 8.06700809e-01 3.86511878e-01] [5.87527571e-01 6.93299191e-01 8.86511878e-01] [4.12472429e-01 6.93299191e-01 6.13488122e-01] [8.75275713e-02 1.93299191e-01 8.86511878e-01] [9.12472429e-01 1.93299191e-01 6.13488122e-01] [1.65437025e-15 9.11242441e-01 2.50000000e-01] [5.00000000e-01 4.11242441e-01 2.50000000e-01] [3.23349168e-15 8.87575592e-02 7.50000000e-01] [5.00000000e-01 5.88757559e-01 7.50000000e-01] [6.34563952e-01 7.97090454e-01 2.58194893e-01] [3.65436048e-01 7.97090454e-01 2.41805107e-01] [1.34563952e-01 2.97090454e-01 2.58194893e-01] [8.65436048e-01 2.97090454e-01 2.41805107e-01] [3.65436048e-01 2.02909546e-01 7.41805107e-01] [6.34563952e-01 2.02909546e-01 7.58194893e-01] [8.65436048e-01 7.02909546e-01 7.41805107e-01] [1.34563952e-01 7.02909546e-01 7.58194893e-01]] cellpar = Cell([[11.811288514771878, -6.162128689307095e-19, -0.022882025043363452], [-3.502343499469449e-19, 6.847976425682942, 2.802362516282281e-18], [-8.017601975323515, 4.4161972579145134e-18, 10.0981978232285]]) forces = [[ 3.45357733e-49 -6.75262610e-30 -2.76334279e-48] [-1.58119319e-30 1.08042018e-29 1.99151837e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.48172749e-31 -7.49414781e-49 -1.98700569e-30] [-1.17984292e-07 -8.81094441e-08 1.63972069e-07] [ 1.17984292e-07 -8.81094441e-08 -1.63972069e-07] [-1.17984292e-07 -8.81094441e-08 1.63972069e-07] [ 1.17984292e-07 -8.81094441e-08 -1.63972069e-07] [ 1.17984292e-07 8.81094441e-08 -1.63972069e-07] [-1.17984292e-07 8.81094441e-08 1.63972069e-07] [ 1.17984292e-07 8.81094441e-08 -1.63972069e-07] [-1.17984292e-07 8.81094441e-08 1.63972069e-07] [ 8.35584300e-28 -1.63687244e-08 -6.69649822e-27] [ 8.37165493e-28 -1.63687244e-08 -6.69848974e-27] [-8.34003107e-28 1.63687244e-08 6.69450670e-27] [-8.37165493e-28 1.63687244e-08 6.69848974e-27] [ 3.18442650e-09 5.52381917e-10 -1.68045981e-08] [-3.18442650e-09 5.52381917e-10 1.68045981e-08] [ 3.18442650e-09 5.52381917e-10 -1.68045981e-08] [-3.18442650e-09 5.52381917e-10 1.68045981e-08] [-3.18442650e-09 -5.52381917e-10 1.68045981e-08] [ 3.18442650e-09 -5.52381917e-10 -1.68045981e-08] [-3.18442650e-09 -5.52381917e-10 1.68045981e-08] [ 3.18442650e-09 -5.52381917e-10 -1.68045981e-08] [ 7.17447946e-08 -1.42651207e-08 -4.49993474e-08] [-7.17447946e-08 -1.42651207e-08 4.49993474e-08] [ 7.17447946e-08 -1.42651207e-08 -4.49993474e-08] [-7.17447946e-08 -1.42651207e-08 4.49993474e-08] [-7.17447946e-08 1.42651207e-08 4.49993474e-08] [ 7.17447946e-08 1.42651207e-08 -4.49993474e-08] [-7.17447946e-08 1.42651207e-08 4.49993474e-08] [ 7.17447946e-08 1.42651207e-08 -4.49993474e-08] [ 1.68964479e-08 4.18700461e-09 1.06327428e-08] [-1.68964479e-08 4.18700461e-09 -1.06327428e-08] [ 1.68964479e-08 4.18700461e-09 1.06327428e-08] [-1.68964479e-08 4.18700461e-09 -1.06327428e-08] [-1.68964479e-08 -4.18700461e-09 -1.06327428e-08] [ 1.68964479e-08 -4.18700461e-09 1.06327428e-08] [-1.68964479e-08 -4.18700461e-09 -1.06327428e-08] [ 1.68964479e-08 -4.18700461e-09 1.06327428e-08] [ 5.84564684e-08 -3.05245509e-08 -5.42649229e-08] [-5.84564684e-08 -3.05245509e-08 5.42649229e-08] [ 5.84564684e-08 -3.05245509e-08 -5.42649229e-08] [-5.84564684e-08 -3.05245509e-08 5.42649229e-08] [-5.84564684e-08 3.05245509e-08 5.42649229e-08] [ 5.84564684e-08 3.05245509e-08 -5.42649229e-08] [-5.84564684e-08 3.05245509e-08 5.42649229e-08] [ 5.84564684e-08 3.05245509e-08 -5.42649229e-08] [ 1.65347385e-27 -3.37870804e-08 -1.38263704e-26] [ 1.82118820e-27 -3.37870804e-08 -1.38266953e-26] [-1.80255327e-27 3.37870804e-08 1.38266592e-26] [-1.65347385e-27 3.37870804e-08 1.38263704e-26] [ 6.75531449e-08 1.39730768e-07 1.51423609e-07] [-6.75531449e-08 1.39730768e-07 -1.51423609e-07] [ 6.75531449e-08 1.39730768e-07 1.51423609e-07] [-6.75531449e-08 1.39730768e-07 -1.51423609e-07] [-6.75531449e-08 -1.39730768e-07 -1.51423609e-07] [ 6.75531449e-08 -1.39730768e-07 1.51423609e-07] [-6.75531449e-08 -1.39730768e-07 -1.51423609e-07] [ 6.75531449e-08 -1.39730768e-07 1.51423609e-07]] stress = [ 6.31361324e-09 2.57868908e-09 5.69304385e-09 -2.06369649e-28 -2.47611913e-09 3.13929105e-28] energy per atom = -14.590360685673485 =============================================== 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.