element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_g3i6j_4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.8405', '0.72639261', '0.41057828', '78.437', '0.37265757', '0.5328172', '0.23191263', '0.34443548', '0.45729557', '0.7751963', '0.85427212', '0.43712543', '0.85701395', '0.33642078', '0.57549791', '0.81489625', '0.23453146', '0.32022452', '0.82043186', '0.5795566', '0.70982395', '0.86790756', '0.080947295', '0.30775191', '0.86123763', '0.25043833', '0.3202905', '0.31728785', '0.82179489', '0.51139157', '0.88646785', '0.2002996', '0.3520987', '0.88485661', '0.40507633', '0.7492024', '0.88674477', '0.87640084', '0.66119978', '0.79683108', '0.22773678'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.37265757 0. ] [0.4671828 0. 0.76808737] [0.65556452 0. 0.54270443] [0.2248037 0. 0.14572788] [0.56287457 0.85701395 0.66357922] [0.42450209 0.81489625 0.76546854] [0.67977548 0.82043186 0.4204434 ] [0.29017605 0.86790756 0.91905271] [0.69224809 0.86123763 0.74956167] [0.6797095 0.31728785 0.17820511] [0.48860843 0.88646785 0.7997004 ] [0.6479013 0.88485661 0.59492367] [0.2507976 0.88674477 0.12359916] [0.33880022 0.79683108 0.77226322]] spacegroup = 12 cell = [[18.8405, 0, 0], [0, 13.6856, 0], [1.550544596244, 0, 7.5785072214163]] ========================================= Step Time Energy fmax BFGS: 0 02:01:45 -640.394471 1.1938 BFGS: 1 02:01:45 -640.834074 0.6836 BFGS: 2 02:01:45 -641.125867 0.5126 BFGS: 3 02:01:45 -641.291232 0.4667 BFGS: 4 02:01:45 -641.412596 0.3918 BFGS: 5 02:01:45 -641.520196 0.4174 BFGS: 6 02:01:45 -641.657195 0.5745 BFGS: 7 02:01:45 -641.773769 0.5824 BFGS: 8 02:01:45 -641.880537 0.4853 BFGS: 9 02:01:45 -641.979939 0.3810 BFGS: 10 02:01:45 -642.069175 0.3236 BFGS: 11 02:01:45 -642.133081 0.2951 BFGS: 12 02:01:45 -642.176042 0.2518 BFGS: 13 02:01:45 -642.210929 0.2431 BFGS: 14 02:01:45 -642.241972 0.2282 BFGS: 15 02:01:45 -642.268804 0.2104 BFGS: 16 02:01:45 -642.293733 0.1926 BFGS: 17 02:01:45 -642.317386 0.1783 BFGS: 18 02:01:45 -642.340949 0.1704 BFGS: 19 02:01:45 -642.361817 0.1688 BFGS: 20 02:01:45 -642.378752 0.1715 BFGS: 21 02:01:45 -642.391863 0.1717 BFGS: 22 02:01:45 -642.403309 0.1666 BFGS: 23 02:01:45 -642.415397 0.1553 BFGS: 24 02:01:45 -642.430677 0.1376 BFGS: 25 02:01:45 -642.446239 0.1261 BFGS: 26 02:01:45 -642.461827 0.1175 BFGS: 27 02:01:45 -642.477060 0.1640 BFGS: 28 02:01:45 -642.491305 0.1830 BFGS: 29 02:01:45 -642.504612 0.1674 BFGS: 30 02:01:45 -642.517510 0.1205 BFGS: 31 02:01:45 -642.530857 0.1117 BFGS: 32 02:01:45 -642.544980 0.1092 BFGS: 33 02:01:45 -642.559730 0.1084 BFGS: 34 02:01:45 -642.574492 0.1590 BFGS: 35 02:01:45 -642.588443 0.1751 BFGS: 36 02:01:45 -642.600714 0.1416 BFGS: 37 02:01:45 -642.609084 0.0952 BFGS: 38 02:01:45 -642.615731 0.0856 BFGS: 39 02:01:45 -642.620688 0.0736 BFGS: 40 02:01:45 -642.624064 0.0860 BFGS: 41 02:01:46 -642.626678 0.0646 BFGS: 42 02:01:46 -642.628398 0.0300 BFGS: 43 02:01:46 -642.629396 0.0357 BFGS: 44 02:01:46 -642.630203 0.0375 BFGS: 45 02:01:46 -642.631044 0.0300 BFGS: 46 02:01:46 -642.631975 0.0311 BFGS: 47 02:01:46 -642.632815 0.0257 BFGS: 48 02:01:46 -642.633482 0.0246 BFGS: 49 02:01:46 -642.634034 0.0264 BFGS: 50 02:01:46 -642.634539 0.0199 BFGS: 51 02:01:46 -642.634948 0.0194 BFGS: 52 02:01:46 -642.635222 0.0195 BFGS: 53 02:01:46 -642.635423 0.0196 BFGS: 54 02:01:46 -642.635636 0.0192 BFGS: 55 02:01:46 -642.635870 0.0186 BFGS: 56 02:01:46 -642.636057 0.0180 BFGS: 57 02:01:46 -642.636173 0.0178 BFGS: 58 02:01:46 -642.636274 0.0179 BFGS: 59 02:01:46 -642.636424 0.0185 BFGS: 60 02:01:46 -642.636637 0.0198 BFGS: 61 02:01:46 -642.636857 0.0216 BFGS: 62 02:01:46 -642.637024 0.0231 BFGS: 63 02:01:46 -642.637170 0.0240 BFGS: 64 02:01:46 -642.637364 0.0246 BFGS: 65 02:01:46 -642.637648 0.0250 BFGS: 66 02:01:46 -642.638003 0.0249 BFGS: 67 02:01:46 -642.638380 0.0242 BFGS: 68 02:01:46 -642.638798 0.0230 BFGS: 69 02:01:46 -642.639322 0.0242 BFGS: 70 02:01:46 -642.639905 0.0228 BFGS: 71 02:01:46 -642.640379 0.0177 BFGS: 72 02:01:46 -642.640705 0.0192 BFGS: 73 02:01:46 -642.640978 0.0180 BFGS: 74 02:01:46 -642.641324 0.0185 BFGS: 75 02:01:46 -642.641713 0.0180 BFGS: 76 02:01:46 -642.642068 0.0207 BFGS: 77 02:01:46 -642.642382 0.0232 BFGS: 78 02:01:46 -642.642747 0.0215 BFGS: 79 02:01:46 -642.643208 0.0246 BFGS: 80 02:01:46 -642.643684 0.0260 BFGS: 81 02:01:46 -642.644092 0.0251 BFGS: 82 02:01:46 -642.644477 0.0208 BFGS: 83 02:01:46 -642.644920 0.0201 BFGS: 84 02:01:46 -642.645358 0.0184 BFGS: 85 02:01:46 -642.645644 0.0152 BFGS: 86 02:01:46 -642.645791 0.0144 BFGS: 87 02:01:46 -642.645912 0.0128 BFGS: 88 02:01:46 -642.646061 0.0129 BFGS: 89 02:01:46 -642.646192 0.0120 BFGS: 90 02:01:46 -642.646260 0.0110 BFGS: 91 02:01:46 -642.646290 0.0104 BFGS: 92 02:01:46 -642.646321 0.0101 BFGS: 93 02:01:47 -642.646370 0.0100 BFGS: 94 02:01:47 -642.646426 0.0104 BFGS: 95 02:01:47 -642.646473 0.0109 BFGS: 96 02:01:47 -642.646510 0.0113 BFGS: 97 02:01:47 -642.646551 0.0115 BFGS: 98 02:01:47 -642.646604 0.0113 BFGS: 99 02:01:47 -642.646654 0.0105 BFGS: 100 02:01:47 -642.646690 0.0097 BFGS: 101 02:01:47 -642.646721 0.0089 BFGS: 102 02:01:47 -642.646770 0.0096 BFGS: 103 02:01:47 -642.646857 0.0112 BFGS: 104 02:01:47 -642.646978 0.0104 BFGS: 105 02:01:47 -642.647089 0.0086 BFGS: 106 02:01:47 -642.647162 0.0085 BFGS: 107 02:01:47 -642.647217 0.0072 BFGS: 108 02:01:47 -642.647276 0.0066 BFGS: 109 02:01:47 -642.647326 0.0061 BFGS: 110 02:01:47 -642.647349 0.0057 BFGS: 111 02:01:47 -642.647355 0.0056 BFGS: 112 02:01:47 -642.647359 0.0056 BFGS: 113 02:01:47 -642.647367 0.0056 BFGS: 114 02:01:47 -642.647380 0.0057 BFGS: 115 02:01:47 -642.647397 0.0057 BFGS: 116 02:01:47 -642.647408 0.0057 BFGS: 117 02:01:47 -642.647412 0.0056 BFGS: 118 02:01:47 -642.647416 0.0055 BFGS: 119 02:01:47 -642.647425 0.0054 BFGS: 120 02:01:47 -642.647444 0.0051 BFGS: 121 02:01:47 -642.647484 0.0071 BFGS: 122 02:01:47 -642.647546 0.0083 BFGS: 123 02:01:47 -642.647611 0.0071 BFGS: 124 02:01:47 -642.647653 0.0059 BFGS: 125 02:01:47 -642.647678 0.0050 BFGS: 126 02:01:47 -642.647703 0.0047 BFGS: 127 02:01:47 -642.647729 0.0038 BFGS: 128 02:01:47 -642.647744 0.0021 BFGS: 129 02:01:47 -642.647747 0.0009 BFGS: 130 02:01:47 -642.647747 0.0009 BFGS: 131 02:01:47 -642.647747 0.0009 BFGS: 132 02:01:47 -642.647747 0.0009 BFGS: 133 02:01:47 -642.647747 0.0009 BFGS: 134 02:01:47 -642.647748 0.0008 BFGS: 135 02:01:47 -642.647748 0.0010 BFGS: 136 02:01:47 -642.647751 0.0017 BFGS: 137 02:01:47 -642.647755 0.0023 BFGS: 138 02:01:47 -642.647760 0.0023 BFGS: 139 02:01:47 -642.647764 0.0013 BFGS: 140 02:01:47 -642.647765 0.0003 BFGS: 141 02:01:47 -642.647766 0.0000 BFGS: 142 02:01:47 -642.647766 0.0000 BFGS: 143 02:01:47 -642.647766 0.0000 BFGS: 144 02:01:47 -642.647766 0.0000 BFGS: 145 02:01:47 -642.647766 0.0000 BFGS: 146 02:01:47 -642.647766 0.0000 Minimization converged after 146 steps. Maximum force component: 6.456888087570672e-09 eV/Angstrom Maximum stress component: 2.3802971844852613e-11 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', '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 = [[0.00000000e+00 3.54515077e-01 0.00000000e+00] [5.00000000e-01 8.54515077e-01 0.00000000e+00] [5.02358794e-35 6.45484923e-01 1.87999330e-34] [5.00000000e-01 1.45484923e-01 0.00000000e+00] [4.61050129e-01 1.18698543e-34 8.12670028e-01] [5.38949871e-01 0.00000000e+00 1.87329972e-01] [9.61050129e-01 5.00000000e-01 8.12670028e-01] [3.89498707e-02 5.00000000e-01 1.87329972e-01] [6.62006563e-01 0.00000000e+00 5.53728382e-01] [3.37993437e-01 0.00000000e+00 4.46271618e-01] [1.62006563e-01 5.00000000e-01 5.53728382e-01] [8.37993437e-01 5.00000000e-01 4.46271618e-01] [2.33179404e-01 0.00000000e+00 1.58683572e-01] [7.66820596e-01 0.00000000e+00 8.41316428e-01] [7.33179404e-01 5.00000000e-01 1.58683572e-01] [2.66820596e-01 5.00000000e-01 8.41316428e-01] [5.58839679e-01 8.69881604e-01 6.63050891e-01] [4.41160321e-01 8.69881604e-01 3.36949109e-01] [5.88396795e-02 3.69881604e-01 6.63050891e-01] [9.41160321e-01 3.69881604e-01 3.36949109e-01] [4.41160321e-01 1.30118396e-01 3.36949109e-01] [5.58839679e-01 1.30118396e-01 6.63050891e-01] [9.41160321e-01 6.30118396e-01 3.36949109e-01] [5.88396795e-02 6.30118396e-01 6.63050891e-01] [4.22951618e-01 8.14091439e-01 7.68103400e-01] [5.77048382e-01 8.14091439e-01 2.31896600e-01] [9.22951618e-01 3.14091439e-01 7.68103400e-01] [7.70483817e-02 3.14091439e-01 2.31896600e-01] [5.77048382e-01 1.85908561e-01 2.31896600e-01] [4.22951618e-01 1.85908561e-01 7.68103400e-01] [7.70483817e-02 6.85908561e-01 2.31896600e-01] [9.22951618e-01 6.85908561e-01 7.68103400e-01] [6.74372158e-01 8.23935830e-01 4.24353574e-01] [3.25627842e-01 8.23935830e-01 5.75646426e-01] [1.74372158e-01 3.23935830e-01 4.24353574e-01] [8.25627842e-01 3.23935830e-01 5.75646426e-01] [3.25627842e-01 1.76064170e-01 5.75646426e-01] [6.74372158e-01 1.76064170e-01 4.24353574e-01] [8.25627842e-01 6.76064170e-01 5.75646426e-01] [1.74372158e-01 6.76064170e-01 4.24353574e-01] [2.91416744e-01 8.69486993e-01 9.17944594e-01] [7.08583256e-01 8.69486993e-01 8.20554057e-02] [7.91416744e-01 3.69486993e-01 9.17944594e-01] [2.08583256e-01 3.69486993e-01 8.20554057e-02] [7.08583256e-01 1.30513007e-01 8.20554057e-02] [2.91416744e-01 1.30513007e-01 9.17944594e-01] [2.08583256e-01 6.30513007e-01 8.20554057e-02] [7.91416744e-01 6.30513007e-01 9.17944594e-01] [6.85370423e-01 8.56350175e-01 7.58785454e-01] [3.14629577e-01 8.56350175e-01 2.41214546e-01] [1.85370423e-01 3.56350175e-01 7.58785454e-01] [8.14629577e-01 3.56350175e-01 2.41214546e-01] [3.14629577e-01 1.43649825e-01 2.41214546e-01] [6.85370423e-01 1.43649825e-01 7.58785454e-01] [8.14629577e-01 6.43649825e-01 2.41214546e-01] [1.85370423e-01 6.43649825e-01 7.58785454e-01] [6.87488090e-01 3.13734769e-01 1.81649785e-01] [3.12511910e-01 3.13734769e-01 8.18350215e-01] [1.87488090e-01 8.13734769e-01 1.81649785e-01] [8.12511910e-01 8.13734769e-01 8.18350215e-01] [3.12511910e-01 6.86265231e-01 8.18350215e-01] [6.87488090e-01 6.86265231e-01 1.81649785e-01] [8.12511910e-01 1.86265231e-01 8.18350215e-01] [1.87488090e-01 1.86265231e-01 1.81649785e-01] [4.85292450e-01 8.85856530e-01 8.10255270e-01] [5.14707550e-01 8.85856530e-01 1.89744730e-01] [9.85292450e-01 3.85856530e-01 8.10255270e-01] [1.47075503e-02 3.85856530e-01 1.89744730e-01] [5.14707550e-01 1.14143470e-01 1.89744730e-01] [4.85292450e-01 1.14143470e-01 8.10255270e-01] [1.47075503e-02 6.14143470e-01 1.89744730e-01] [9.85292450e-01 6.14143470e-01 8.10255270e-01] [6.45178858e-01 8.86168195e-01 6.02420165e-01] [3.54821142e-01 8.86168195e-01 3.97579835e-01] [1.45178858e-01 3.86168195e-01 6.02420165e-01] [8.54821142e-01 3.86168195e-01 3.97579835e-01] [3.54821142e-01 1.13831805e-01 3.97579835e-01] [6.45178858e-01 1.13831805e-01 6.02420165e-01] [8.54821142e-01 6.13831805e-01 3.97579835e-01] [1.45178858e-01 6.13831805e-01 6.02420165e-01] [2.56296859e-01 8.86054554e-01 1.24894361e-01] [7.43703141e-01 8.86054554e-01 8.75105639e-01] [7.56296859e-01 3.86054554e-01 1.24894361e-01] [2.43703141e-01 3.86054554e-01 8.75105639e-01] [7.43703141e-01 1.13945446e-01 8.75105639e-01] [2.56296859e-01 1.13945446e-01 1.24894361e-01] [2.43703141e-01 6.13945446e-01 8.75105639e-01] [7.56296859e-01 6.13945446e-01 1.24894361e-01] [3.38168479e-01 7.97973561e-01 7.70015745e-01] [6.61831521e-01 7.97973561e-01 2.29984255e-01] [8.38168479e-01 2.97973561e-01 7.70015745e-01] [1.61831521e-01 2.97973561e-01 2.29984255e-01] [6.61831521e-01 2.02026439e-01 2.29984255e-01] [3.38168479e-01 2.02026439e-01 7.70015745e-01] [1.61831521e-01 7.02026439e-01 2.29984255e-01] [8.38168479e-01 7.02026439e-01 7.70015745e-01]] cellpar = Cell([[19.16886863521183, 3.348813817455918e-18, 0.12404741402074305], [2.42198181799546e-18, 13.791579961698877, 8.267843079877829e-19], [1.6274011774734198, 7.367357410650978e-19, 7.69378991779188]]) forces = [[ 1.51449482e-28 8.62404346e-10 5.16998330e-29] [ 1.51449482e-28 8.62404346e-10 5.16998330e-29] [-1.51449482e-28 -8.62404346e-10 -5.16998330e-29] [-1.51449482e-28 -8.62404346e-10 -5.16998330e-29] [-2.71432873e-09 -4.54565011e-28 3.15796852e-10] [ 2.71432873e-09 4.54565011e-28 -3.15796852e-10] [-2.71432873e-09 -4.54905000e-28 3.15796852e-10] [ 2.71432873e-09 4.54565011e-28 -3.15796852e-10] [-2.01239585e-09 -3.50191563e-28 1.03329480e-11] [ 2.01239585e-09 3.50191563e-28 -1.03329480e-11] [-2.01239585e-09 -3.50191563e-28 1.03329480e-11] [ 2.01239585e-09 3.50191563e-28 -1.03329480e-11] [ 2.38806416e-10 1.11468626e-28 1.18604299e-09] [-2.38806416e-10 -1.11468626e-28 -1.18604299e-09] [ 2.38806416e-10 1.11468626e-28 1.18604299e-09] [-2.38806416e-10 -1.11468626e-28 -1.18604299e-09] [-6.45688809e-09 4.19105861e-10 4.12398237e-09] [ 6.45688809e-09 4.19105861e-10 -4.12398237e-09] [-6.45688809e-09 4.19105861e-10 4.12398237e-09] [ 6.45688809e-09 4.19105861e-10 -4.12398237e-09] [ 6.45688809e-09 -4.19105861e-10 -4.12398237e-09] [-6.45688809e-09 -4.19105861e-10 4.12398237e-09] [ 6.45688809e-09 -4.19105861e-10 -4.12398237e-09] [-6.45688809e-09 -4.19105861e-10 4.12398237e-09] [-1.70741746e-09 -1.03534138e-09 -1.47523624e-10] [ 1.70741746e-09 -1.03534138e-09 1.47523624e-10] [-1.70741746e-09 -1.03534138e-09 -1.47523624e-10] [ 1.70741746e-09 -1.03534138e-09 1.47523624e-10] [ 1.70741746e-09 1.03534138e-09 1.47523624e-10] [-1.70741746e-09 1.03534138e-09 -1.47523624e-10] [ 1.70741746e-09 1.03534138e-09 1.47523624e-10] [-1.70741746e-09 1.03534138e-09 -1.47523624e-10] [-6.34876159e-10 3.42011908e-09 2.44745933e-09] [ 6.34876159e-10 3.42011908e-09 -2.44745933e-09] [-6.34876159e-10 3.42011908e-09 2.44745933e-09] [ 6.34876159e-10 3.42011908e-09 -2.44745933e-09] [ 6.34876159e-10 -3.42011908e-09 -2.44745933e-09] [-6.34876159e-10 -3.42011908e-09 2.44745933e-09] [ 6.34876159e-10 -3.42011908e-09 -2.44745933e-09] [-6.34876159e-10 -3.42011908e-09 2.44745933e-09] [ 3.19281617e-10 -9.79371721e-10 -2.24400722e-09] [-3.19281617e-10 -9.79371721e-10 2.24400722e-09] [ 3.19281617e-10 -9.79371721e-10 -2.24400722e-09] [-3.19281617e-10 -9.79371721e-10 2.24400722e-09] [-3.19281617e-10 9.79371721e-10 2.24400722e-09] [ 3.19281617e-10 9.79371721e-10 -2.24400722e-09] [-3.19281617e-10 9.79371721e-10 2.24400722e-09] [ 3.19281617e-10 9.79371721e-10 -2.24400722e-09] [-9.16512500e-11 -2.22976698e-10 5.91768096e-10] [ 9.16512500e-11 -2.22976698e-10 -5.91768096e-10] [-9.16512500e-11 -2.22976698e-10 5.91768096e-10] [ 9.16512500e-11 -2.22976698e-10 -5.91768096e-10] [ 9.16512500e-11 2.22976698e-10 -5.91768096e-10] [-9.16512500e-11 2.22976698e-10 5.91768096e-10] [ 9.16512500e-11 2.22976698e-10 -5.91768096e-10] [-9.16512500e-11 2.22976698e-10 5.91768096e-10] [-1.45374081e-09 -7.55133946e-10 -2.20383467e-10] [ 1.45374081e-09 -7.55133946e-10 2.20383467e-10] [-1.45374081e-09 -7.55133946e-10 -2.20383467e-10] [ 1.45374081e-09 -7.55133946e-10 2.20383467e-10] [ 1.45374081e-09 7.55133946e-10 2.20383467e-10] [-1.45374081e-09 7.55133946e-10 -2.20383467e-10] [ 1.45374081e-09 7.55133946e-10 2.20383467e-10] [-1.45374081e-09 7.55133946e-10 -2.20383467e-10] [ 4.88564460e-09 -2.25055285e-09 -2.91740495e-09] [-4.88564460e-09 -2.25055285e-09 2.91740495e-09] [ 4.88564460e-09 -2.25055285e-09 -2.91740495e-09] [-4.88564460e-09 -2.25055285e-09 2.91740495e-09] [-4.88564460e-09 2.25055285e-09 2.91740495e-09] [ 4.88564460e-09 2.25055285e-09 -2.91740495e-09] [-4.88564460e-09 2.25055285e-09 2.91740495e-09] [ 4.88564460e-09 2.25055285e-09 -2.91740495e-09] [ 5.93240851e-09 -3.34351886e-11 -3.11451540e-09] [-5.93240851e-09 -3.34351886e-11 3.11451540e-09] [ 5.93240851e-09 -3.34351886e-11 -3.11451540e-09] [-5.93240851e-09 -3.34351886e-11 3.11451540e-09] [-5.93240851e-09 3.34351886e-11 3.11451540e-09] [ 5.93240851e-09 3.34351886e-11 -3.11451540e-09] [-5.93240851e-09 3.34351886e-11 3.11451540e-09] [ 5.93240851e-09 3.34351886e-11 -3.11451540e-09] [ 7.79283892e-10 -1.38513308e-10 9.96019101e-11] [-7.79283892e-10 -1.38513308e-10 -9.96019101e-11] [ 7.79283892e-10 -1.38513308e-10 9.96019101e-11] [-7.79283892e-10 -1.38513308e-10 -9.96019101e-11] [-7.79283892e-10 1.38513308e-10 -9.96019101e-11] [ 7.79283892e-10 1.38513308e-10 9.96019101e-11] [-7.79283892e-10 1.38513308e-10 -9.96019101e-11] [ 7.79283892e-10 1.38513308e-10 9.96019101e-11] [ 2.13817214e-10 -8.51757900e-10 2.29731505e-09] [-2.13817214e-10 -8.51757900e-10 -2.29731505e-09] [ 2.13817214e-10 -8.51757900e-10 2.29731505e-09] [-2.13817214e-10 -8.51757900e-10 -2.29731505e-09] [-2.13817214e-10 8.51757900e-10 -2.29731505e-09] [ 2.13817214e-10 8.51757900e-10 2.29731505e-09] [-2.13817214e-10 8.51757900e-10 -2.29731505e-09] [ 2.13817214e-10 8.51757900e-10 2.29731505e-09]] stress = [-2.38029718e-11 8.50359338e-12 1.15314928e-11 7.56187862e-31 -5.04110568e-12 4.97160827e-30] energy per atom = -6.694247557884126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0