element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 20:17:03 -850.170559 12.2687 BFGS: 1 20:17:03 -876.412074 3.1965 BFGS: 2 20:17:03 -879.118833 1.9386 BFGS: 3 20:17:03 -880.768531 1.8421 BFGS: 4 20:17:03 -883.118379 1.3450 BFGS: 5 20:17:03 -884.382274 1.1973 BFGS: 6 20:17:03 -884.872358 0.4528 BFGS: 7 20:17:03 -885.000819 0.3806 BFGS: 8 20:17:03 -885.141066 0.4366 BFGS: 9 20:17:04 -885.373887 0.4759 BFGS: 10 20:17:04 -887.900375 3.5865 BFGS: 11 20:17:04 -877.459594 9.2603 BFGS: 12 20:17:04 -888.481833 3.0462 BFGS: 13 20:17:04 -887.251838 4.1932 BFGS: 14 20:17:04 -889.090028 1.6248 BFGS: 15 20:17:04 -889.044170 2.6475 BFGS: 16 20:17:04 -889.374875 1.0213 BFGS: 17 20:17:04 -889.499352 1.0098 BFGS: 18 20:17:05 -889.664094 0.9416 BFGS: 19 20:17:05 -889.794266 0.8757 BFGS: 20 20:17:05 -889.908460 0.8134 BFGS: 21 20:17:05 -890.011858 0.7631 BFGS: 22 20:17:05 -890.109372 0.7202 BFGS: 23 20:17:05 -890.202994 0.6835 BFGS: 24 20:17:05 -890.294473 0.6509 BFGS: 25 20:17:05 -890.384512 0.6216 BFGS: 26 20:17:05 -890.473628 0.5948 BFGS: 27 20:17:05 -890.561991 0.5701 BFGS: 28 20:17:06 -890.649714 0.5471 BFGS: 29 20:17:06 -890.738788 0.5307 BFGS: 30 20:17:06 -890.825605 0.5136 BFGS: 31 20:17:06 -890.913466 0.4933 BFGS: 32 20:17:06 -891.000078 0.4743 BFGS: 33 20:17:06 -891.086104 0.4557 BFGS: 34 20:17:06 -891.171457 0.4212 BFGS: 35 20:17:06 -891.253940 0.4168 BFGS: 36 20:17:06 -891.337104 0.4118 BFGS: 37 20:17:06 -891.421069 0.4050 BFGS: 38 20:17:07 -891.504829 0.3972 BFGS: 39 20:17:07 -891.588161 0.3883 BFGS: 40 20:17:07 -891.670831 0.3785 BFGS: 41 20:17:07 -891.752561 0.3681 BFGS: 42 20:17:07 -891.833037 0.3574 BFGS: 43 20:17:07 -891.911902 0.3467 BFGS: 44 20:17:07 -891.988761 0.3365 BFGS: 45 20:17:07 -892.063176 0.3272 BFGS: 46 20:17:07 -892.134666 0.3196 BFGS: 47 20:17:07 -892.202705 0.3144 BFGS: 48 20:17:08 -892.266729 0.3124 BFGS: 49 20:17:08 -892.328700 0.3144 BFGS: 50 20:17:08 -892.382210 0.3199 BFGS: 51 20:17:08 -892.428573 0.3300 BFGS: 52 20:17:08 -892.467843 0.3461 BFGS: 53 20:17:08 -892.499962 0.3673 BFGS: 54 20:17:08 -892.525001 0.3924 BFGS: 55 20:17:08 -892.544501 0.4163 BFGS: 56 20:17:08 -892.554397 0.4162 BFGS: 57 20:17:08 -892.571620 0.3905 BFGS: 58 20:17:09 -892.581564 0.3507 BFGS: 59 20:17:09 -892.588406 0.3025 BFGS: 60 20:17:09 -892.590841 0.2825 BFGS: 61 20:17:09 -892.592155 0.2712 BFGS: 62 20:17:09 -892.593720 0.2621 BFGS: 63 20:17:09 -892.595333 0.2570 BFGS: 64 20:17:09 -892.597276 0.2558 BFGS: 65 20:17:09 -892.598249 0.2587 BFGS: 66 20:17:09 -892.598776 0.2623 BFGS: 67 20:17:09 -892.599125 0.2653 BFGS: 68 20:17:09 -892.599494 0.2681 BFGS: 69 20:17:10 -892.599857 0.2699 BFGS: 70 20:17:10 -892.600078 0.2699 BFGS: 71 20:17:10 -892.600150 0.2689 BFGS: 72 20:17:10 -892.600169 0.2680 BFGS: 73 20:17:10 -892.600169 0.2673 BFGS: 74 20:17:10 -892.600165 0.2670 BFGS: 75 20:17:10 -892.600159 0.2667 BFGS: 76 20:17:10 -892.600158 0.2666 BFGS: 77 20:17:10 -892.600153 0.2665 BFGS: 78 20:17:10 -892.600150 0.2664 BFGS: 79 20:17:11 -892.600149 0.2662 BFGS: 80 20:17:11 -892.600159 0.2660 BFGS: 81 20:17:11 -892.600209 0.2657 BFGS: 82 20:17:11 -892.600369 0.2652 BFGS: 83 20:17:11 -892.600846 0.2641 BFGS: 84 20:17:11 -892.602172 0.2640 BFGS: 85 20:17:11 -892.605731 0.2876 BFGS: 86 20:17:11 -892.614856 0.3195 BFGS: 87 20:17:11 -892.635011 0.3519 BFGS: 88 20:17:12 -892.668262 0.3474 BFGS: 89 20:17:12 -892.697902 0.3195 BFGS: 90 20:17:12 -892.727158 0.2728 BFGS: 91 20:17:12 -892.753842 0.2145 BFGS: 92 20:17:12 -892.776285 0.1484 BFGS: 93 20:17:12 -892.796579 0.1339 BFGS: 94 20:17:12 -892.813756 0.1035 BFGS: 95 20:17:12 -892.824498 0.1348 BFGS: 96 20:17:12 -892.828597 0.1233 BFGS: 97 20:17:13 -892.835813 0.0683 BFGS: 98 20:17:13 -892.839351 0.0296 BFGS: 99 20:17:13 -892.839662 0.0321 BFGS: 100 20:17:13 -892.840002 0.0317 BFGS: 101 20:17:13 -892.840265 0.0205 BFGS: 102 20:17:13 -892.840184 0.0066 BFGS: 103 20:17:13 -892.840106 0.0012 BFGS: 104 20:17:13 -892.840108 0.0002 BFGS: 105 20:17:14 -892.840112 0.0001 BFGS: 106 20:17:14 -892.840113 0.0000 BFGS: 107 20:17:14 -892.840113 0.0000 BFGS: 108 20:17:14 -892.840113 0.0000 BFGS: 109 20:17:14 -892.840113 0.0000 BFGS: 110 20:17:14 -892.840113 0.0000 Minimization converged after 110 steps. Maximum force component: 4.582658610140003e-09 eV/Angstrom Maximum stress component: 1.6226477902667245e-10 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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.60888745 0.10888745] [0.75 0.39111255 0.10888745] [0.75 0.60888745 0.89111255] [0.25 0.39111255 0.89111255] [0.10888745 0.25 0.60888745] [0.10888745 0.75 0.39111255] [0.89111255 0.75 0.60888745] [0.89111255 0.25 0.39111255] [0.60888745 0.10888745 0.25 ] [0.39111255 0.10888745 0.75 ] [0.60888745 0.89111255 0.75 ] [0.39111255 0.89111255 0.25 ] [0.25 0.89111255 0.39111255] [0.75 0.10888745 0.39111255] [0.75 0.89111255 0.60888745] [0.25 0.10888745 0.60888745] [0.39111255 0.25 0.89111255] [0.39111255 0.75 0.10888745] [0.60888745 0.75 0.89111255] [0.60888745 0.25 0.10888745] [0.89111255 0.39111255 0.25 ] [0.10888745 0.39111255 0.75 ] [0.89111255 0.60888745 0.75 ] [0.10888745 0.60888745 0.25 ] [0.25 0.58291237 0.91708763] [0.75 0.41708763 0.91708763] [0.75 0.58291237 0.08291237] [0.25 0.41708763 0.08291237] [0.91708763 0.25 0.58291237] [0.91708763 0.75 0.41708763] [0.08291237 0.75 0.58291237] [0.08291237 0.25 0.41708763] [0.58291237 0.91708763 0.25 ] [0.41708763 0.91708763 0.75 ] [0.58291237 0.08291237 0.75 ] [0.41708763 0.08291237 0.25 ] [0.25 0.91708763 0.58291237] [0.75 0.08291237 0.58291237] [0.75 0.91708763 0.41708763] [0.25 0.08291237 0.41708763] [0.58291237 0.25 0.91708763] [0.58291237 0.75 0.08291237] [0.41708763 0.75 0.91708763] [0.41708763 0.25 0.08291237] [0.91708763 0.58291237 0.25 ] [0.08291237 0.58291237 0.75 ] [0.91708763 0.41708763 0.75 ] [0.08291237 0.41708763 0.25 ] [0.22670083 0.22670083 0.00431613] [0.77329917 0.77329917 0.00431613] [0.77329917 0.22670083 0.99568387] [0.22670083 0.77329917 0.99568387] [0.00431613 0.22670083 0.22670083] [0.00431613 0.77329917 0.77329917] [0.99568387 0.77329917 0.22670083] [0.99568387 0.22670083 0.77329917] [0.22670083 0.00431613 0.22670083] [0.77329917 0.00431613 0.77329917] [0.22670083 0.99568387 0.77329917] [0.77329917 0.99568387 0.22670083] [0.72670083 0.72670083 0.49568387] [0.27329917 0.27329917 0.49568387] [0.72670083 0.27329917 0.50431613] [0.27329917 0.72670083 0.50431613] [0.72670083 0.50431613 0.27329917] [0.27329917 0.50431613 0.72670083] [0.27329917 0.49568387 0.27329917] [0.72670083 0.49568387 0.72670083] [0.50431613 0.72670083 0.27329917] [0.50431613 0.27329917 0.72670083] [0.49568387 0.72670083 0.72670083] [0.49568387 0.27329917 0.27329917] [0.06238319 0.06238319 0.63112693] [0.93761681 0.93761681 0.63112693] [0.93761681 0.06238319 0.36887307] [0.06238319 0.93761681 0.36887307] [0.63112693 0.06238319 0.06238319] [0.63112693 0.93761681 0.93761681] [0.36887307 0.93761681 0.06238319] [0.36887307 0.06238319 0.93761681] [0.06238319 0.63112693 0.06238319] [0.93761681 0.63112693 0.93761681] [0.06238319 0.36887307 0.93761681] [0.93761681 0.36887307 0.06238319] [0.56238319 0.56238319 0.86887307] [0.43761681 0.43761681 0.86887307] [0.56238319 0.43761681 0.13112693] [0.43761681 0.56238319 0.13112693] [0.56238319 0.13112693 0.43761681] [0.43761681 0.13112693 0.56238319] [0.43761681 0.86887307 0.43761681] [0.56238319 0.86887307 0.56238319] [0.13112693 0.56238319 0.43761681] [0.13112693 0.43761681 0.56238319] [0.86887307 0.56238319 0.56238319] [0.86887307 0.43761681 0.43761681] [0.49166577 0.85171849 0.31938154] [0.50833423 0.14828151 0.31938154] [0.50833423 0.85171849 0.68061846] [0.49166577 0.14828151 0.68061846] [0.31938154 0.49166577 0.85171849] [0.31938154 0.50833423 0.14828151] [0.68061846 0.50833423 0.85171849] [0.68061846 0.49166577 0.14828151] [0.85171849 0.31938154 0.49166577] [0.14828151 0.31938154 0.50833423] [0.85171849 0.68061846 0.50833423] [0.14828151 0.68061846 0.49166577] [0.35171849 0.99166577 0.18061846] [0.64828151 0.00833423 0.18061846] [0.35171849 0.00833423 0.81938154] [0.64828151 0.99166577 0.81938154] [0.99166577 0.81938154 0.64828151] [0.00833423 0.81938154 0.35171849] [0.00833423 0.18061846 0.64828151] [0.99166577 0.18061846 0.35171849] [0.81938154 0.35171849 0.00833423] [0.81938154 0.64828151 0.99166577] [0.18061846 0.35171849 0.99166577] [0.18061846 0.64828151 0.00833423] [0.00833423 0.64828151 0.18061846] [0.99166577 0.35171849 0.18061846] [0.99166577 0.64828151 0.81938154] [0.00833423 0.35171849 0.81938154] [0.18061846 0.00833423 0.64828151] [0.18061846 0.99166577 0.35171849] [0.81938154 0.99166577 0.64828151] [0.81938154 0.00833423 0.35171849] [0.64828151 0.18061846 0.00833423] [0.35171849 0.18061846 0.99166577] [0.64828151 0.81938154 0.99166577] [0.35171849 0.81938154 0.00833423] [0.14828151 0.50833423 0.31938154] [0.85171849 0.49166577 0.31938154] [0.14828151 0.49166577 0.68061846] [0.85171849 0.50833423 0.68061846] [0.50833423 0.68061846 0.85171849] [0.49166577 0.68061846 0.14828151] [0.49166577 0.31938154 0.85171849] [0.50833423 0.31938154 0.14828151] [0.68061846 0.14828151 0.49166577] [0.68061846 0.85171849 0.50833423] [0.31938154 0.14828151 0.50833423] [0.31938154 0.85171849 0.49166577]] cellpar = Cell([[12.423448088550927, 8.462659350300894e-32, 1.0114085033362436e-31], [-5.876902643430162e-32, 12.423448088550927, 1.280893622218404e-17], [4.34771494549239e-32, 1.2808936222184029e-17, 12.423448088550927]]) forces = [[-1.30671633e-29 -2.07997519e-10 -2.07997519e-10] [-1.30671633e-29 2.07997519e-10 -2.07997519e-10] [-1.30671633e-29 -2.07997519e-10 2.07997519e-10] [-2.56021714e-43 2.07997519e-10 2.07997519e-10] [-2.07997519e-10 -2.14451490e-28 -2.07997519e-10] [-2.07997519e-10 2.14451490e-28 2.07997519e-10] [ 2.07997519e-10 -2.01384327e-28 -2.07997519e-10] [ 2.07997519e-10 2.01384327e-28 2.07997519e-10] [-2.07997519e-10 -2.07997519e-10 -2.14451490e-28] [ 2.07997519e-10 -2.07997519e-10 -2.14451490e-28] [-2.07997519e-10 2.07997519e-10 2.14451490e-28] [ 2.07997519e-10 2.07997519e-10 2.01384327e-28] [ 1.30671633e-29 2.07997519e-10 2.07997519e-10] [ 1.71183964e-42 -2.07997519e-10 2.07997519e-10] [-1.71183964e-42 2.07997519e-10 -2.07997519e-10] [-2.61343267e-29 -2.07997519e-10 -2.07997519e-10] [ 2.07997519e-10 2.14451490e-28 2.07997519e-10] [ 2.07997519e-10 -2.14451490e-28 -2.07997519e-10] [-2.07997519e-10 2.01384327e-28 2.07997519e-10] [-2.07997519e-10 -2.01384327e-28 -2.07997519e-10] [ 2.07997519e-10 2.07997519e-10 2.14451490e-28] [-2.07997519e-10 2.07997519e-10 2.14451490e-28] [ 2.07997519e-10 -2.07997519e-10 -2.20985072e-28] [-2.07997519e-10 -2.07997519e-10 -2.01384327e-28] [ 2.23352361e-41 -2.71384865e-09 2.71384865e-09] [ 1.30671633e-29 2.71384865e-09 2.71384865e-09] [ 1.30671633e-29 -2.71384865e-09 -2.71384865e-09] [-2.61343267e-29 2.71384865e-09 -2.71384865e-09] [ 2.71384865e-09 -2.79805687e-27 -2.71384865e-09] [ 2.71384865e-09 2.79805687e-27 2.71384865e-09] [-2.71384865e-09 -2.79805687e-27 -2.71384865e-09] [-2.71384865e-09 2.79805687e-27 2.71384865e-09] [-2.71384865e-09 2.71384865e-09 2.79805687e-27] [ 2.71384865e-09 2.71384865e-09 2.79805687e-27] [-2.71384865e-09 -2.71384865e-09 -2.79805687e-27] [ 2.71384865e-09 -2.71384865e-09 -2.79805687e-27] [-2.23352361e-41 2.71384865e-09 -2.71384865e-09] [-1.30671633e-29 -2.71384865e-09 -2.71384865e-09] [-1.30671633e-29 2.71384865e-09 2.71384865e-09] [ 3.92014900e-29 -2.71384865e-09 2.71384865e-09] [-2.71384865e-09 2.79805687e-27 2.71384865e-09] [-2.71384865e-09 -2.79805687e-27 -2.71384865e-09] [ 2.71384865e-09 2.79805687e-27 2.71384865e-09] [ 2.71384865e-09 -2.79805687e-27 -2.71384865e-09] [ 2.71384865e-09 -2.71384865e-09 -2.79805687e-27] [-2.71384865e-09 -2.71384865e-09 -2.79805687e-27] [ 2.71384865e-09 2.71384865e-09 2.79805687e-27] [-2.71384865e-09 2.71384865e-09 2.79805687e-27] [-3.75159371e-09 -3.75159371e-09 -2.24202390e-09] [ 3.75159371e-09 3.75159371e-09 -2.24202390e-09] [ 3.75159371e-09 -3.75159371e-09 2.24202390e-09] [-3.75159371e-09 3.75159371e-09 2.24202390e-09] [-2.24202390e-09 -3.75159371e-09 -3.75159371e-09] [-2.24202390e-09 3.75159371e-09 3.75159371e-09] [ 2.24202390e-09 3.75159371e-09 -3.75159371e-09] [ 2.24202390e-09 -3.75159371e-09 3.75159371e-09] [-3.75159371e-09 -2.24202390e-09 -3.75159371e-09] [ 3.75159371e-09 -2.24202390e-09 3.75159371e-09] [-3.75159371e-09 2.24202390e-09 3.75159371e-09] [ 3.75159371e-09 2.24202390e-09 -3.75159371e-09] [-3.75159371e-09 -3.75159371e-09 2.24202390e-09] [ 3.75159371e-09 3.75159371e-09 2.24202390e-09] [-3.75159371e-09 3.75159371e-09 -2.24202390e-09] [ 3.75159371e-09 -3.75159371e-09 -2.24202390e-09] [-3.75159371e-09 -2.24202390e-09 3.75159371e-09] [ 3.75159371e-09 -2.24202390e-09 -3.75159371e-09] [ 3.75159371e-09 2.24202390e-09 3.75159371e-09] [-3.75159371e-09 2.24202390e-09 -3.75159371e-09] [-2.24202390e-09 -3.75159371e-09 3.75159371e-09] [-2.24202390e-09 3.75159371e-09 -3.75159371e-09] [ 2.24202390e-09 -3.75159371e-09 -3.75159371e-09] [ 2.24202390e-09 3.75159371e-09 3.75159371e-09] [ 1.02686097e-10 1.02686097e-10 7.12676862e-10] [-1.02686097e-10 -1.02686097e-10 7.12676862e-10] [-1.02686097e-10 1.02686097e-10 -7.12676862e-10] [ 1.02686097e-10 -1.02686097e-10 -7.12676862e-10] [ 7.12676862e-10 1.02686097e-10 1.02686097e-10] [ 7.12676862e-10 -1.02686097e-10 -1.02686097e-10] [-7.12676862e-10 -1.02686097e-10 1.02686097e-10] [-7.12676862e-10 1.02686097e-10 -1.02686097e-10] [ 1.02686097e-10 7.12676862e-10 1.02686097e-10] [-1.02686097e-10 7.12676862e-10 -1.02686097e-10] [ 1.02686097e-10 -7.12676862e-10 -1.02686097e-10] [-1.02686097e-10 -7.12676862e-10 1.02686097e-10] [ 1.02686097e-10 1.02686097e-10 -7.12676862e-10] [-1.02686097e-10 -1.02686097e-10 -7.12676862e-10] [ 1.02686097e-10 -1.02686097e-10 7.12676862e-10] [-1.02686097e-10 1.02686097e-10 7.12676862e-10] [ 1.02686097e-10 7.12676862e-10 -1.02686097e-10] [-1.02686097e-10 7.12676862e-10 1.02686097e-10] [-1.02686097e-10 -7.12676862e-10 -1.02686097e-10] [ 1.02686097e-10 -7.12676862e-10 1.02686097e-10] [ 7.12676862e-10 1.02686097e-10 -1.02686097e-10] [ 7.12676862e-10 -1.02686097e-10 1.02686097e-10] [-7.12676862e-10 1.02686097e-10 1.02686097e-10] [-7.12676862e-10 -1.02686097e-10 -1.02686097e-10] [ 4.33960840e-09 4.50863629e-09 -4.58265861e-09] [-4.33960840e-09 -4.50863629e-09 -4.58265861e-09] [-4.33960840e-09 4.50863629e-09 4.58265861e-09] [ 4.33960840e-09 -4.50863629e-09 4.58265861e-09] [-4.58265861e-09 4.33960840e-09 4.50863629e-09] [-4.58265861e-09 -4.33960840e-09 -4.50863629e-09] [ 4.58265861e-09 -4.33960840e-09 4.50863629e-09] [ 4.58265861e-09 4.33960840e-09 -4.50863629e-09] [ 4.50863629e-09 -4.58265861e-09 4.33960840e-09] [-4.50863629e-09 -4.58265861e-09 -4.33960840e-09] [ 4.50863629e-09 4.58265861e-09 -4.33960840e-09] [-4.50863629e-09 4.58265861e-09 4.33960840e-09] [ 4.50863629e-09 4.33960840e-09 4.58265861e-09] [-4.50863629e-09 -4.33960840e-09 4.58265861e-09] [ 4.50863629e-09 -4.33960840e-09 -4.58265861e-09] [-4.50863629e-09 4.33960840e-09 -4.58265861e-09] [ 4.33960840e-09 -4.58265861e-09 -4.50863629e-09] [-4.33960840e-09 -4.58265861e-09 4.50863629e-09] [-4.33960840e-09 4.58265861e-09 -4.50863629e-09] [ 4.33960840e-09 4.58265861e-09 4.50863629e-09] [-4.58265861e-09 4.50863629e-09 -4.33960840e-09] [-4.58265861e-09 -4.50863629e-09 4.33960840e-09] [ 4.58265861e-09 4.50863629e-09 4.33960840e-09] [ 4.58265861e-09 -4.50863629e-09 -4.33960840e-09] [-4.33960840e-09 -4.50863629e-09 4.58265861e-09] [ 4.33960840e-09 4.50863629e-09 4.58265861e-09] [ 4.33960840e-09 -4.50863629e-09 -4.58265861e-09] [-4.33960840e-09 4.50863629e-09 -4.58265861e-09] [ 4.58265861e-09 -4.33960840e-09 -4.50863629e-09] [ 4.58265861e-09 4.33960840e-09 4.50863629e-09] [-4.58265861e-09 4.33960840e-09 -4.50863629e-09] [-4.58265861e-09 -4.33960840e-09 4.50863629e-09] [-4.50863629e-09 4.58265861e-09 -4.33960840e-09] [ 4.50863629e-09 4.58265861e-09 4.33960840e-09] [-4.50863629e-09 -4.58265861e-09 4.33960840e-09] [ 4.50863629e-09 -4.58265861e-09 -4.33960840e-09] [-4.50863629e-09 -4.33960840e-09 -4.58265861e-09] [ 4.50863629e-09 4.33960840e-09 -4.58265861e-09] [-4.50863629e-09 4.33960840e-09 4.58265861e-09] [ 4.50863629e-09 -4.33960840e-09 4.58265861e-09] [-4.33960840e-09 4.58265861e-09 4.50863629e-09] [ 4.33960840e-09 4.58265861e-09 -4.50863629e-09] [ 4.33960840e-09 -4.58265861e-09 4.50863629e-09] [-4.33960840e-09 -4.58265861e-09 -4.50863629e-09] [ 4.58265861e-09 -4.50863629e-09 4.33960840e-09] [ 4.58265861e-09 4.50863629e-09 -4.33960840e-09] [-4.58265861e-09 -4.50863629e-09 -4.33960840e-09] [-4.58265861e-09 4.50863629e-09 4.33960840e-09]] stress = [-1.62264779e-10 -1.62264779e-10 -1.62264779e-10 -1.61008053e-26 -1.50162759e-58 1.26113847e-58] energy per atom = -6.104271938942749 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0