element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB5C2_aP32_2_2i_10i_be3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3121', '1.0429972', '0.90619658', '81.4657', '84.8904', '69.5232', '0.97127232', '0.28634167', '0.88952091', '0.54154437', '0.17907748', '0.68359548', '0.89954245', '0.039867596', '0.25140484', '0.39881354', '0.51341215', '0.74801532', '0.34758436', '0.74175359', '0.02394655', '0.69536981', '0.56523004', '0.87918659', '0.77355791', '0.62253698', '0.47845873', '0.81002745', '0.91861989', '0.61565122', '0.30048927', '0.11246898', '0.92632539', '0.84240142', '0.24435074', '0.55031107', '0.50191015', '0.86543536', '0.67292103', '0.0038954767', '0.59790901', '0.78130601', '0.75299418', '0.72063101', '0.69834653', '0.80156893', '0.42969912', '0.37424781', '0.31625586', '0.9206846', '0.83960345'] 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', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.97127232 0.28634167 0.88952091] [0.54154437 0.17907748 0.68359548] [0.89954245 0.0398676 0.25140484] [0.39881354 0.51341215 0.74801532] [0.34758436 0.74175359 0.02394655] [0.69536981 0.56523004 0.87918659] [0.77355791 0.62253698 0.47845873] [0.81002745 0.91861989 0.61565122] [0.30048927 0.11246898 0.92632539] [0.84240142 0.24435074 0.55031107] [0.50191015 0.86543536 0.67292103] [0.00389548 0.59790901 0.78130601] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.75299418 0.72063101 0.69834653] [0.80156893 0.42969912 0.37424781] [0.31625586 0.9206846 0.83960345]] spacegroup = 2 cell = [[7.3121, 0, 0], [2.6679638417643, 7.1446113392569, 0], [0.59013721675955, 0.82929080244785, 6.5475599478257]] ========================================= Step Time Energy fmax BFGS: 0 17:48:02 -524.648596 3.537665 BFGS: 1 17:48:02 -526.119817 1.151572 BFGS: 2 17:48:02 -526.359939 0.687340 BFGS: 3 17:48:02 -526.448476 0.641163 BFGS: 4 17:48:03 -526.538774 0.359735 BFGS: 5 17:48:03 -526.563574 0.322879 BFGS: 6 17:48:03 -526.579580 0.319186 BFGS: 7 17:48:03 -526.593249 0.316282 BFGS: 8 17:48:03 -526.610394 0.307296 BFGS: 9 17:48:03 -526.626935 0.290953 BFGS: 10 17:48:03 -526.648186 0.294948 BFGS: 11 17:48:03 -526.668649 0.358049 BFGS: 12 17:48:03 -526.688670 0.357359 BFGS: 13 17:48:03 -526.707209 0.314233 BFGS: 14 17:48:03 -526.726505 0.247289 BFGS: 15 17:48:04 -526.744001 0.213113 BFGS: 16 17:48:04 -526.758462 0.216935 BFGS: 17 17:48:04 -526.772497 0.219509 BFGS: 18 17:48:04 -526.787093 0.214062 BFGS: 19 17:48:04 -526.799420 0.195184 BFGS: 20 17:48:04 -526.810751 0.196260 BFGS: 21 17:48:04 -526.822365 0.193954 BFGS: 22 17:48:04 -526.831278 0.181204 BFGS: 23 17:48:04 -526.839461 0.159212 BFGS: 24 17:48:04 -526.848447 0.141178 BFGS: 25 17:48:04 -526.855685 0.136370 BFGS: 26 17:48:04 -526.863724 0.149252 BFGS: 27 17:48:04 -526.869848 0.174243 BFGS: 28 17:48:04 -526.877441 0.185191 BFGS: 29 17:48:04 -526.883804 0.139905 BFGS: 30 17:48:04 -526.888232 0.113056 BFGS: 31 17:48:04 -526.891458 0.105451 BFGS: 32 17:48:05 -526.893451 0.098612 BFGS: 33 17:48:05 -526.896387 0.091916 BFGS: 34 17:48:05 -526.898640 0.091244 BFGS: 35 17:48:05 -526.901477 0.092284 BFGS: 36 17:48:06 -526.904088 0.078184 BFGS: 37 17:48:06 -526.906585 0.075050 BFGS: 38 17:48:06 -526.907672 0.078127 BFGS: 39 17:48:06 -526.909285 0.077994 BFGS: 40 17:48:06 -526.911429 0.076712 BFGS: 41 17:48:06 -526.913045 0.079484 BFGS: 42 17:48:07 -526.915637 0.086594 BFGS: 43 17:48:07 -526.919092 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17:48:12 -527.078219 0.081910 BFGS: 70 17:48:12 -527.079678 0.080902 BFGS: 71 17:48:13 -527.080951 0.075320 BFGS: 72 17:48:13 -527.081798 0.070352 BFGS: 73 17:48:13 -527.082428 0.064704 BFGS: 74 17:48:13 -527.082531 0.062794 BFGS: 75 17:48:13 -527.082710 0.059779 BFGS: 76 17:48:14 -527.084227 0.057898 BFGS: 77 17:48:14 -527.083401 0.058715 BFGS: 78 17:48:14 -527.085010 0.063044 BFGS: 79 17:48:14 -527.085962 0.059190 BFGS: 80 17:48:14 -527.086213 0.064147 BFGS: 81 17:48:14 -527.086918 0.086826 BFGS: 82 17:48:15 -527.087970 0.089883 BFGS: 83 17:48:15 -527.089228 0.069269 BFGS: 84 17:48:15 -527.090958 0.058984 BFGS: 85 17:48:15 -527.091952 0.063054 BFGS: 86 17:48:15 -527.092466 0.051442 BFGS: 87 17:48:15 -527.092299 0.034891 BFGS: 88 17:48:15 -527.092683 0.031094 BFGS: 89 17:48:15 -527.092979 0.026654 BFGS: 90 17:48:15 -527.093246 0.022179 BFGS: 91 17:48:15 -527.093355 0.020334 BFGS: 92 17:48:15 -527.093696 0.021830 BFGS: 93 17:48:15 -527.093505 0.022369 BFGS: 94 17:48:16 -527.094061 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0.000170 BFGS: 145 17:48:22 -527.103829 0.000148 BFGS: 146 17:48:22 -527.103833 0.000099 BFGS: 147 17:48:22 -527.103824 0.000089 BFGS: 148 17:48:22 -527.103827 0.000077 BFGS: 149 17:48:22 -527.103829 0.000063 BFGS: 150 17:48:22 -527.103831 0.000044 BFGS: 151 17:48:22 -527.103825 0.000028 BFGS: 152 17:48:22 -527.103827 0.000014 BFGS: 153 17:48:22 -527.103823 0.000009 BFGS: 154 17:48:22 -527.103831 0.000006 BFGS: 155 17:48:22 -527.103831 0.000003 BFGS: 156 17:48:22 -527.103826 0.000001 BFGS: 157 17:48:22 -527.103827 0.000002 BFGS: 158 17:48:22 -527.103830 0.000001 BFGS: 159 17:48:22 -527.103827 0.000002 BFGS: 160 17:48:22 -527.103829 0.000001 BFGS: 161 17:48:23 -527.103828 0.000001 BFGS: 162 17:48:23 -527.103830 0.000001 BFGS: 163 17:48:23 -527.103828 0.000001 BFGS: 164 17:48:23 -527.103831 0.000001 BFGS: 165 17:48:23 -527.103827 0.000001 BFGS: 166 17:48:23 -527.103824 0.000000 BFGS: 167 17:48:23 -527.103831 0.000002 BFGS: 168 17:48:23 -527.103824 0.000001 BFGS: 169 17:48:23 -527.103825 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0.000001 BFGS: 9755 17:56:33 -527.103825 0.000001 BFGS: 9756 17:56:33 -527.103828 0.000001 BFGS: 9757 17:56:33 -527.103828 0.000001 BFGS: 9758 17:56:33 -527.103826 0.000001 BFGS: 9759 17:56:33 -527.103824 0.000001 BFGS: 9760 17:56:33 -527.103828 0.000001 BFGS: 9761 17:56:33 -527.103829 0.000001 BFGS: 9762 17:56:33 -527.103824 0.000001 BFGS: 9763 17:56:33 -527.103827 0.000001 BFGS: 9764 17:56:33 -527.103824 0.000001 BFGS: 9765 17:56:33 -527.103830 0.000001 BFGS: 9766 17:56:33 -527.103826 0.000001 BFGS: 9767 17:56:33 -527.103826 0.000001 BFGS: 9768 17:56:33 -527.103826 0.000001 BFGS: 9769 17:56:34 -527.103827 0.000001 BFGS: 9770 17:56:34 -527.103826 0.000000 BFGS: 9771 17:56:34 -527.103827 0.000001 BFGS: 9772 17:56:34 -527.103825 0.000001 BFGS: 9773 17:56:34 -527.103829 0.000001 BFGS: 9774 17:56:34 -527.103827 0.000001 BFGS: 9775 17:56:34 -527.103825 0.000001 BFGS: 9776 17:56:34 -527.103826 0.000001 BFGS: 9777 17:56:34 -527.103828 0.000001 BFGS: 9778 17:56:34 -527.103827 0.000001 BFGS: 9779 17:56:34 -527.103827 0.000001 BFGS: 9780 17:56:34 -527.103825 0.000001 BFGS: 9781 17:56:34 -527.103830 0.000000 BFGS: 9782 17:56:34 -527.103824 0.000001 BFGS: 9783 17:56:34 -527.103828 0.000001 BFGS: 9784 17:56:34 -527.103825 0.000001 BFGS: 9785 17:56:34 -527.103826 0.000001 BFGS: 9786 17:56:34 -527.103827 0.000001 BFGS: 9787 17:56:34 -527.103829 0.000000 BFGS: 9788 17:56:34 -527.103824 0.000001 BFGS: 9789 17:56:34 -527.103828 0.000001 BFGS: 9790 17:56:34 -527.103824 0.000001 BFGS: 9791 17:56:34 -527.103829 0.000000 BFGS: 9792 17:56:34 -527.103825 0.000001 BFGS: 9793 17:56:34 -527.103828 0.000001 BFGS: 9794 17:56:34 -527.103826 0.000001 BFGS: 9795 17:56:34 -527.103827 0.000001 BFGS: 9796 17:56:34 -527.103826 0.000000 BFGS: 9797 17:56:34 -527.103826 0.000001 BFGS: 9798 17:56:34 -527.103827 0.000001 BFGS: 9799 17:56:34 -527.103828 0.000000 BFGS: 9800 17:56:34 -527.103826 0.000001 BFGS: 9801 17:56:34 -527.103826 0.000001 BFGS: 9802 17:56:34 -527.103827 0.000001 BFGS: 9803 17:56:34 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9852 17:56:36 -527.103826 0.000001 BFGS: 9853 17:56:36 -527.103825 0.000000 BFGS: 9854 17:56:36 -527.103826 0.000000 BFGS: 9855 17:56:36 -527.103827 0.000001 BFGS: 9856 17:56:36 -527.103827 0.000001 BFGS: 9857 17:56:36 -527.103828 0.000001 BFGS: 9858 17:56:36 -527.103826 0.000001 BFGS: 9859 17:56:36 -527.103826 0.000001 BFGS: 9860 17:56:36 -527.103828 0.000001 BFGS: 9861 17:56:36 -527.103827 0.000001 BFGS: 9862 17:56:36 -527.103826 0.000001 BFGS: 9863 17:56:36 -527.103827 0.000001 BFGS: 9864 17:56:36 -527.103826 0.000001 BFGS: 9865 17:56:36 -527.103824 0.000001 BFGS: 9866 17:56:36 -527.103829 0.000001 BFGS: 9867 17:56:37 -527.103827 0.000001 BFGS: 9868 17:56:37 -527.103826 0.000001 BFGS: 9869 17:56:37 -527.103827 0.000001 BFGS: 9870 17:56:37 -527.103826 0.000001 BFGS: 9871 17:56:37 -527.103828 0.000001 BFGS: 9872 17:56:37 -527.103823 0.000001 BFGS: 9873 17:56:37 -527.103829 0.000001 BFGS: 9874 17:56:37 -527.103827 0.000001 BFGS: 9875 17:56:37 -527.103826 0.000001 BFGS: 9876 17:56:37 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0.000001 BFGS: 9901 17:56:38 -527.103825 0.000001 BFGS: 9902 17:56:38 -527.103828 0.000001 BFGS: 9903 17:56:38 -527.103826 0.000001 BFGS: 9904 17:56:38 -527.103825 0.000001 BFGS: 9905 17:56:38 -527.103827 0.000001 BFGS: 9906 17:56:38 -527.103828 0.000001 BFGS: 9907 17:56:38 -527.103826 0.000001 BFGS: 9908 17:56:39 -527.103825 0.000001 BFGS: 9909 17:56:39 -527.103827 0.000001 BFGS: 9910 17:56:39 -527.103827 0.000001 BFGS: 9911 17:56:39 -527.103828 0.000001 BFGS: 9912 17:56:39 -527.103825 0.000001 BFGS: 9913 17:56:39 -527.103830 0.000001 BFGS: 9914 17:56:39 -527.103824 0.000001 BFGS: 9915 17:56:39 -527.103826 0.000001 BFGS: 9916 17:56:39 -527.103828 0.000001 BFGS: 9917 17:56:39 -527.103826 0.000001 BFGS: 9918 17:56:39 -527.103827 0.000001 BFGS: 9919 17:56:39 -527.103827 0.000001 BFGS: 9920 17:56:39 -527.103827 0.000001 BFGS: 9921 17:56:39 -527.103827 0.000001 BFGS: 9922 17:56:39 -527.103826 0.000001 BFGS: 9923 17:56:39 -527.103826 0.000001 BFGS: 9924 17:56:39 -527.103828 0.000000 BFGS: 9925 17:56:39 -527.103825 0.000001 BFGS: 9926 17:56:39 -527.103828 0.000001 BFGS: 9927 17:56:39 -527.103828 0.000000 BFGS: 9928 17:56:39 -527.103823 0.000001 BFGS: 9929 17:56:39 -527.103828 0.000001 BFGS: 9930 17:56:39 -527.103827 0.000001 BFGS: 9931 17:56:39 -527.103826 0.000000 BFGS: 9932 17:56:39 -527.103825 0.000000 BFGS: 9933 17:56:39 -527.103828 0.000001 BFGS: 9934 17:56:39 -527.103824 0.000001 BFGS: 9935 17:56:39 -527.103829 0.000001 BFGS: 9936 17:56:39 -527.103829 0.000001 BFGS: 9937 17:56:39 -527.103824 0.000001 BFGS: 9938 17:56:39 -527.103826 0.000001 BFGS: 9939 17:56:39 -527.103826 0.000001 BFGS: 9940 17:56:39 -527.103827 0.000001 BFGS: 9941 17:56:39 -527.103824 0.000001 BFGS: 9942 17:56:39 -527.103828 0.000000 BFGS: 9943 17:56:39 -527.103829 0.000001 BFGS: 9944 17:56:39 -527.103823 0.000001 BFGS: 9945 17:56:39 -527.103829 0.000001 BFGS: 9946 17:56:39 -527.103826 0.000001 BFGS: 9947 17:56:39 -527.103827 0.000001 BFGS: 9948 17:56:39 -527.103828 0.000001 BFGS: 9949 17:56:39 -527.103824 0.000001 BFGS: 9950 17:56:39 -527.103827 0.000000 BFGS: 9951 17:56:39 -527.103826 0.000001 BFGS: 9952 17:56:39 -527.103828 0.000001 BFGS: 9953 17:56:39 -527.103824 0.000001 BFGS: 9954 17:56:40 -527.103828 0.000001 BFGS: 9955 17:56:40 -527.103831 0.000001 BFGS: 9956 17:56:40 -527.103823 0.000001 BFGS: 9957 17:56:40 -527.103828 0.000001 BFGS: 9958 17:56:40 -527.103825 0.000001 BFGS: 9959 17:56:40 -527.103829 0.000001 BFGS: 9960 17:56:40 -527.103825 0.000001 BFGS: 9961 17:56:40 -527.103827 0.000001 BFGS: 9962 17:56:40 -527.103827 0.000001 BFGS: 9963 17:56:40 -527.103826 0.000001 BFGS: 9964 17:56:40 -527.103827 0.000001 BFGS: 9965 17:56:40 -527.103826 0.000000 BFGS: 9966 17:56:40 -527.103827 0.000000 BFGS: 9967 17:56:40 -527.103824 0.000001 BFGS: 9968 17:56:40 -527.103827 0.000001 BFGS: 9969 17:56:40 -527.103830 0.000000 BFGS: 9970 17:56:40 -527.103825 0.000001 BFGS: 9971 17:56:40 -527.103825 0.000001 BFGS: 9972 17:56:40 -527.103828 0.000001 BFGS: 9973 17:56:40 -527.103828 0.000001 BFGS: 9974 17:56:40 -527.103825 0.000001 BFGS: 9975 17:56:40 -527.103827 0.000001 BFGS: 9976 17:56:40 -527.103825 0.000001 BFGS: 9977 17:56:40 -527.103826 0.000001 BFGS: 9978 17:56:40 -527.103828 0.000001 BFGS: 9979 17:56:40 -527.103828 0.000001 BFGS: 9980 17:56:40 -527.103825 0.000001 BFGS: 9981 17:56:40 -527.103825 0.000001 BFGS: 9982 17:56:40 -527.103827 0.000001 BFGS: 9983 17:56:40 -527.103828 0.000001 BFGS: 9984 17:56:40 -527.103825 0.000001 BFGS: 9985 17:56:40 -527.103827 0.000001 BFGS: 9986 17:56:40 -527.103824 0.000001 BFGS: 9987 17:56:40 -527.103830 0.000001 BFGS: 9988 17:56:40 -527.103828 0.000001 BFGS: 9989 17:56:40 -527.103827 0.000001 BFGS: 9990 17:56:40 -527.103826 0.000000 BFGS: 9991 17:56:41 -527.103824 0.000000 BFGS: 9992 17:56:41 -527.103828 0.000001 BFGS: 9993 17:56:41 -527.103828 0.000001 BFGS: 9994 17:56:41 -527.103825 0.000001 BFGS: 9995 17:56:41 -527.103828 0.000001 BFGS: 9996 17:56:41 -527.103825 0.000000 BFGS: 9997 17:56:41 -527.103827 0.000000 BFGS: 9998 17:56:41 -527.103825 0.000001 BFGS: 9999 17:56:41 -527.103828 0.000001 BFGS: 10000 17:56:41 -527.103827 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.927264546879005e-07 eV/Angstrom Maximum stress component: 4.9138384786654925e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[9.53315740e-01 2.96682661e-01 8.75001543e-01] [4.66842604e-02 7.03317339e-01 1.24998457e-01] [5.46684223e-01 2.03317388e-01 6.24998444e-01] [4.53315777e-01 7.96682612e-01 3.75001556e-01] [8.80239226e-01 2.49113843e-02 2.45735976e-01] [1.19760774e-01 9.75088616e-01 7.54264024e-01] [3.80239218e-01 5.24911407e-01 7.45736022e-01] [6.19760782e-01 4.75088593e-01 2.54263978e-01] [3.50182110e-01 7.52219988e-01 3.56351867e-02] [6.49817890e-01 2.47780012e-01 9.64364813e-01] [6.72994459e-01 5.77005178e-01 8.74999658e-01] [3.27005541e-01 4.22994822e-01 1.25000342e-01] [7.74910224e-01 6.30240326e-01 4.95736063e-01] [2.25089776e-01 3.69759674e-01 5.04263937e-01] [8.27005525e-01 9.22994860e-01 6.25000334e-01] [1.72994475e-01 7.70051401e-02 3.74999666e-01] [2.74910220e-01 1.30240357e-01 9.95736078e-01] [7.25089780e-01 8.69759643e-01 4.26392240e-03] [8.50182119e-01 2.52219915e-01 5.35635161e-01] [1.49817881e-01 7.47780085e-01 4.64364839e-01] [4.97780290e-01 8.99819529e-01 7.14365441e-01] [5.02219710e-01 1.00180471e-01 2.85634559e-01] [2.21969727e-03 6.00180494e-01 7.85634545e-01] [9.97780303e-01 3.99819506e-01 2.14365455e-01] [1.00000000e+00 2.79831993e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.35384180e-17] [7.50000016e-01 7.50000009e-01 7.50000008e-01] [2.49999984e-01 2.49999991e-01 2.49999992e-01] [8.14284034e-01 4.35716519e-01 3.74999875e-01] [1.85715966e-01 5.64283481e-01 6.25000125e-01] [3.14284044e-01 9.35716575e-01 8.74999881e-01] [6.85715956e-01 6.42834250e-02 1.25000119e-01]] cellpar = Cell([[7.446707745432144, -0.02165585594398364, -0.09819543626519564], [2.6962042725215447, 6.9352190424402895, -0.3106458919311198], [0.5108867947670859, 0.5407834216371856, 6.284513357703442]]) forces = [[ 1.79333601e-07 -3.69356853e-08 -2.89427207e-09] [-1.79333601e-07 3.69356853e-08 2.89427207e-09] [-3.68178403e-08 -1.43935392e-08 -2.94627862e-07] [ 3.68178403e-08 1.43935392e-08 2.94627862e-07] [ 2.61592817e-08 2.12208721e-08 1.24518451e-07] [-2.61592817e-08 -2.12208721e-08 -1.24518451e-07] [-1.10691590e-07 -7.38347627e-09 9.47493122e-08] [ 1.10691590e-07 7.38347627e-09 -9.47493122e-08] [ 7.08336440e-09 -3.66912121e-08 -3.34498951e-08] [-7.08336440e-09 3.66912121e-08 3.34498951e-08] [-6.83825844e-08 5.51323503e-08 -6.05600120e-08] [ 6.83825844e-08 -5.51323503e-08 6.05600120e-08] [ 3.12478517e-08 -5.00025408e-08 -3.25795426e-08] [-3.12478517e-08 5.00025408e-08 3.25795426e-08] [-2.00704639e-07 6.21304611e-08 4.12184049e-08] [ 2.00704639e-07 -6.21304611e-08 -4.12184049e-08] [-1.57546529e-07 6.67077932e-08 1.06405565e-07] [ 1.57546529e-07 -6.67077932e-08 -1.06405565e-07] [-1.28686274e-07 3.81186562e-08 -9.88917320e-09] [ 1.28686274e-07 -3.81186562e-08 9.88917320e-09] [ 1.34607397e-08 6.81406834e-10 3.54170297e-08] [-1.34607397e-08 -6.81406834e-10 -3.54170297e-08] [ 6.37301401e-08 1.11282206e-08 -5.33215322e-08] [-6.37301401e-08 -1.11282206e-08 5.33215322e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.99466561e-07 -5.71342870e-08 2.82482182e-07] [ 1.99466561e-07 5.71342870e-08 -2.82482182e-07] [ 4.92726455e-07 -2.56906503e-07 -1.87260989e-07] [-4.92726455e-07 2.56906503e-07 1.87260989e-07] [ 1.82941004e-07 2.73201681e-07 -2.89918998e-07] [-1.82941004e-07 -2.73201681e-07 2.89918998e-07]] stress = [ 4.22011287e-09 -2.35372623e-09 1.45451755e-09 3.08128839e-09 2.98556887e-09 -4.91383848e-09] energy per atom = -16.471994592880268 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5C2_aP32_2_2i_10i_be3i, while relaxed is AB5C2_mC32_15_e_e2f_ce. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.