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: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 17:14:21 -630.041263 3.236224 BFGS: 1 17:14:21 -623.409327 21.112575 BFGS: 2 17:14:23 -625.954355 11.125788 BFGS: 3 17:14:24 -630.423080 1.777429 BFGS: 4 17:14:25 -630.689347 8.199246 BFGS: 5 17:14:27 -631.673571 1.396001 BFGS: 6 17:14:28 -632.017582 1.798483 BFGS: 7 17:14:29 -626.342392 18.243486 BFGS: 8 17:14:30 -632.321951 1.057087 BFGS: 9 17:14:32 -632.443079 1.761527 BFGS: 10 17:14:34 -632.489026 2.093908 BFGS: 11 17:14:35 -632.635226 0.599733 BFGS: 12 17:14:36 -632.680717 0.299903 BFGS: 13 17:14:37 -632.787891 0.279232 BFGS: 14 17:14:38 -632.865814 0.359781 BFGS: 15 17:14:39 -632.926812 0.259548 BFGS: 16 17:14:39 -633.011839 0.262817 BFGS: 17 17:14:41 -633.084969 0.320215 BFGS: 18 17:14:43 -633.163914 0.317211 BFGS: 19 17:14:44 -633.219806 0.241800 BFGS: 20 17:14:46 -633.248191 0.283142 BFGS: 21 17:14:48 -633.283173 0.412872 BFGS: 22 17:14:49 -633.310173 0.333427 BFGS: 23 17:14:51 -633.346721 0.177881 BFGS: 24 17:14:53 -633.377574 0.240293 BFGS: 25 17:14:55 -633.392896 0.324043 BFGS: 26 17:14:56 -633.415328 0.362323 BFGS: 27 17:14:58 -633.424507 0.221361 BFGS: 28 17:15:00 -633.431837 0.184111 BFGS: 29 17:15:01 -633.450741 0.348608 BFGS: 30 17:15:03 -633.471377 0.537739 BFGS: 31 17:15:05 -633.477469 1.447179 BFGS: 32 17:15:07 -633.520125 0.780327 BFGS: 33 17:15:09 -633.545692 0.205960 BFGS: 34 17:15:12 -633.565968 0.087443 BFGS: 35 17:15:14 -633.573092 0.166739 BFGS: 36 17:15:15 -633.583745 0.276291 BFGS: 37 17:15:17 -633.595624 0.268959 BFGS: 38 17:15:19 -633.599880 0.156694 BFGS: 39 17:15:21 -633.605290 0.230455 BFGS: 40 17:15:22 -633.611492 0.325993 BFGS: 41 17:15:24 -633.623327 0.356559 BFGS: 42 17:15:26 -633.634892 0.282440 BFGS: 43 17:15:28 -633.641634 0.202010 BFGS: 44 17:15:30 -633.649066 0.097739 BFGS: 45 17:15:33 -633.653612 0.102651 BFGS: 46 17:15:34 -633.659351 0.127737 BFGS: 47 17:15:36 -633.667710 0.230456 BFGS: 48 17:15:37 -633.668805 0.137465 BFGS: 49 17:15:38 -633.670102 0.170469 BFGS: 50 17:15:39 -633.673487 0.263006 BFGS: 51 17:15:41 -633.682395 0.220009 BFGS: 52 17:15:42 -633.691188 0.186742 BFGS: 53 17:15:44 -633.697566 0.084555 BFGS: 54 17:15:46 -633.701894 0.069366 BFGS: 55 17:15:48 -633.705240 0.132032 BFGS: 56 17:15:48 -633.707927 0.090291 BFGS: 57 17:15:50 -633.709229 0.099674 BFGS: 58 17:15:51 -633.710472 0.051477 BFGS: 59 17:15:52 -633.711570 0.072374 BFGS: 60 17:15:54 -633.713748 0.105440 BFGS: 61 17:15:56 -633.716420 0.052261 BFGS: 62 17:15:57 -633.719326 0.047410 BFGS: 63 17:15:59 -633.721452 0.048934 BFGS: 64 17:16:00 -633.723223 0.055851 BFGS: 65 17:16:02 -633.724553 0.058875 BFGS: 66 17:16:03 -633.725197 0.043862 BFGS: 67 17:16:05 -633.725163 0.046041 BFGS: 68 17:16:07 -633.725010 0.046639 BFGS: 69 17:16:08 -633.724958 0.042508 BFGS: 70 17:16:10 -633.725033 0.037076 BFGS: 71 17:16:11 -633.725128 0.063520 BFGS: 72 17:16:13 -633.724983 0.106358 BFGS: 73 17:16:14 -633.724384 0.102167 BFGS: 74 17:16:17 -633.723622 0.055656 BFGS: 75 17:16:18 -633.723091 0.033697 BFGS: 76 17:16:21 -633.722697 0.038312 BFGS: 77 17:16:23 -633.722387 0.055966 BFGS: 78 17:16:25 -633.722238 0.055133 BFGS: 79 17:16:25 -633.722379 0.036859 BFGS: 80 17:16:27 -633.721994 0.082245 BFGS: 81 17:16:28 -633.723404 0.081287 BFGS: 82 17:16:29 -633.725106 0.076312 BFGS: 83 17:16:31 -633.726549 0.075806 BFGS: 84 17:16:33 -633.726996 0.041458 BFGS: 85 17:16:35 -633.726178 0.038210 BFGS: 86 17:16:37 -633.725083 0.059011 BFGS: 87 17:16:39 -633.724318 0.059132 BFGS: 88 17:16:40 -633.721860 0.061988 BFGS: 89 17:16:41 -633.722578 0.061558 BFGS: 90 17:16:42 -633.723232 0.056875 BFGS: 91 17:16:43 -633.723262 0.022542 BFGS: 92 17:16:45 -633.723016 0.022807 BFGS: 93 17:16:47 -633.722998 0.023512 BFGS: 94 17:16:47 -633.723151 0.023595 BFGS: 95 17:16:49 -633.723558 0.023147 BFGS: 96 17:16:51 -633.724350 0.024283 BFGS: 97 17:16:53 -633.725409 0.031038 BFGS: 98 17:16:55 -633.726461 0.037941 BFGS: 99 17:16:55 -633.727278 0.036982 BFGS: 100 17:16:57 -633.728009 0.027498 BFGS: 101 17:16:58 -633.728808 0.016918 BFGS: 102 17:17:01 -633.729533 0.014682 BFGS: 103 17:17:04 -633.730039 0.015817 BFGS: 104 17:17:05 -633.730416 0.019182 BFGS: 105 17:17:06 -633.730746 0.014343 BFGS: 106 17:17:07 -633.731013 0.011691 BFGS: 107 17:17:09 -633.731159 0.012961 BFGS: 108 17:17:11 -633.731248 0.013532 BFGS: 109 17:17:12 -633.731363 0.015873 BFGS: 110 17:17:13 -633.731608 0.018483 BFGS: 111 17:17:14 -633.732079 0.021801 BFGS: 112 17:17:14 -633.732850 0.038009 BFGS: 113 17:17:15 -633.733780 0.053052 BFGS: 114 17:17:16 -633.734637 0.059990 BFGS: 115 17:17:17 -633.735207 0.036873 BFGS: 116 17:17:18 -633.735526 0.013496 BFGS: 117 17:17:19 -633.735648 0.013099 BFGS: 118 17:17:20 -633.735761 0.015391 BFGS: 119 17:17:21 -633.735905 0.017368 BFGS: 120 17:17:23 -633.736129 0.008834 BFGS: 121 17:17:24 -633.736315 0.008849 BFGS: 122 17:17:25 -633.736416 0.020559 BFGS: 123 17:17:27 -633.736392 0.021639 BFGS: 124 17:17:28 -633.736280 0.022396 BFGS: 125 17:17:29 -633.736097 0.009907 BFGS: 126 17:17:31 -633.736006 0.007724 BFGS: 127 17:17:32 -633.736008 0.008384 BFGS: 128 17:17:34 -633.736064 0.008589 BFGS: 129 17:17:36 -633.736166 0.008879 BFGS: 130 17:17:37 -633.736286 0.008834 BFGS: 131 17:17:39 -633.736343 0.008667 BFGS: 132 17:17:40 -633.736316 0.008273 BFGS: 133 17:17:42 -633.736195 0.007806 BFGS: 134 17:17:43 -633.735927 0.008026 BFGS: 135 17:17:44 -633.735482 0.008781 BFGS: 136 17:17:46 -633.734975 0.008995 BFGS: 137 17:17:47 -633.734591 0.008210 BFGS: 138 17:17:48 -633.734371 0.006400 BFGS: 139 17:17:50 -633.734274 0.007321 BFGS: 140 17:17:51 -633.734285 0.007101 BFGS: 141 17:17:52 -633.734389 0.010037 BFGS: 142 17:17:54 -633.734589 0.012665 BFGS: 143 17:17:55 -633.734931 0.012308 BFGS: 144 17:17:56 -633.735393 0.009212 BFGS: 145 17:17:58 -633.735740 0.005735 BFGS: 146 17:17:59 -633.735828 0.001813 BFGS: 147 17:18:01 -633.735816 0.000704 BFGS: 148 17:18:02 -633.735810 0.000699 BFGS: 149 17:18:03 -633.735806 0.000696 BFGS: 150 17:18:05 -633.735803 0.000694 BFGS: 151 17:18:06 -633.735802 0.000691 BFGS: 152 17:18:09 -633.735802 0.000686 BFGS: 153 17:18:12 -633.735803 0.000684 BFGS: 154 17:18:14 -633.735805 0.000806 BFGS: 155 17:18:16 -633.735808 0.001675 BFGS: 156 17:18:17 -633.735816 0.003094 BFGS: 157 17:18:18 -633.735834 0.005265 BFGS: 158 17:18:20 -633.735872 0.008151 BFGS: 159 17:18:21 -633.735941 0.010605 BFGS: 160 17:18:22 -633.736031 0.009788 BFGS: 161 17:18:23 -633.736097 0.004971 BFGS: 162 17:18:25 -633.736106 0.001028 BFGS: 163 17:18:28 -633.736095 0.000153 BFGS: 164 17:18:30 -633.736092 0.000093 BFGS: 165 17:18:34 -633.736091 0.000007 BFGS: 166 17:18:36 -633.736091 0.000005 BFGS: 167 17:18:38 -633.736091 0.000001 BFGS: 168 17:18:40 -633.736091 0.000000 BFGS: 169 17:18:43 -633.736091 0.000000 BFGS: 170 17:18:46 -633.736091 0.000000 BFGS: 171 17:18:49 -633.736091 0.000000 BFGS: 172 17:18:51 -633.736091 0.000000 BFGS: 173 17:18:52 -633.736091 0.000000 BFGS: 174 17:18:54 -633.736091 0.000000 BFGS: 175 17:18:55 -633.736091 0.000000 BFGS: 176 17:18:56 -633.736091 0.000000 BFGS: 177 17:18:58 -633.736091 0.000000 BFGS: 178 17:19:00 -633.736091 0.000000 BFGS: 179 17:19:00 -633.736091 0.000000 BFGS: 180 17:19:03 -633.736091 0.000000 BFGS: 181 17:19:04 -633.736091 0.000000 BFGS: 182 17:19:05 -633.736091 0.000000 BFGS: 183 17:19:05 -633.736091 0.000000 BFGS: 184 17:19:06 -633.736091 0.000000 BFGS: 185 17:19:06 -633.736091 0.000000 BFGS: 186 17:19:07 -633.736091 0.000000 BFGS: 187 17:19:08 -633.736091 0.000000 BFGS: 188 17:19:09 -633.736091 0.000000 BFGS: 189 17:19:09 -633.736091 0.000000 BFGS: 190 17:19:10 -633.736091 0.000000 BFGS: 191 17:19:11 -633.736091 0.000000 BFGS: 192 17:19:12 -633.736091 0.000003 BFGS: 193 17:19:14 -633.736091 0.000002 BFGS: 194 17:19:16 -633.736091 0.000002 BFGS: 195 17:19:18 -633.736091 0.000001 BFGS: 196 17:19:19 -633.736091 0.000001 BFGS: 197 17:19:21 -633.736091 0.000001 BFGS: 198 17:19:22 -633.736091 0.000001 BFGS: 199 17:19:23 -633.736091 0.000000 BFGS: 200 17:19:24 -633.736091 0.000000 BFGS: 201 17:19:25 -633.736091 0.000000 BFGS: 202 17:19:26 -633.736091 0.000000 BFGS: 203 17:19:28 -633.736091 0.000004 BFGS: 204 17:19:29 -633.736091 0.000001 BFGS: 205 17:19:31 -633.736091 0.000002 BFGS: 206 17:19:32 -633.736091 0.000000 BFGS: 207 17:19:34 -633.736091 0.000000 BFGS: 208 17:19:35 -633.736091 0.000000 Minimization converged after 208 steps. Maximum force component: 8.994931554837717e-09 eV/Angstrom Maximum stress component: 2.003870364885568e-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', '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 3.86604716e-01 4.00762928e-34] [5.00000000e-01 8.86604716e-01 0.00000000e+00] [5.60395670e-36 6.13395284e-01 0.00000000e+00] [5.00000000e-01 1.13395284e-01 0.00000000e+00] [4.63206886e-01 0.00000000e+00 7.62493063e-01] [5.36793114e-01 7.17566521e-35 2.37506937e-01] [9.63206886e-01 5.00000000e-01 7.62493063e-01] [3.67931135e-02 5.00000000e-01 2.37506937e-01] [6.43870238e-01 1.43513304e-34 5.92587271e-01] [3.56129762e-01 0.00000000e+00 4.07412729e-01] [1.43870238e-01 5.00000000e-01 5.92587271e-01] [8.56129762e-01 5.00000000e-01 4.07412729e-01] [2.42719353e-01 8.96958151e-36 1.60193842e-01] [7.57280647e-01 0.00000000e+00 8.39806158e-01] [7.42719353e-01 5.00000000e-01 1.60193842e-01] [2.57280647e-01 5.00000000e-01 8.39806158e-01] [5.55451099e-01 8.55706459e-01 6.63007663e-01] [4.44548901e-01 8.55706459e-01 3.36992337e-01] [5.54510994e-02 3.55706459e-01 6.63007663e-01] [9.44548901e-01 3.55706459e-01 3.36992337e-01] [4.44548901e-01 1.44293541e-01 3.36992337e-01] [5.55451099e-01 1.44293541e-01 6.63007663e-01] [9.44548901e-01 6.44293541e-01 3.36992337e-01] [5.54510994e-02 6.44293541e-01 6.63007663e-01] [4.15980335e-01 8.18997671e-01 7.89094861e-01] [5.84019665e-01 8.18997671e-01 2.10905139e-01] [9.15980335e-01 3.18997671e-01 7.89094861e-01] [8.40196650e-02 3.18997671e-01 2.10905139e-01] [5.84019665e-01 1.81002329e-01 2.10905139e-01] [4.15980335e-01 1.81002329e-01 7.89094861e-01] [8.40196650e-02 6.81002329e-01 2.10905139e-01] [9.15980335e-01 6.81002329e-01 7.89094861e-01] [6.76636339e-01 8.32752522e-01 4.26125980e-01] [3.23363661e-01 8.32752522e-01 5.73874020e-01] [1.76636339e-01 3.32752522e-01 4.26125980e-01] [8.23363661e-01 3.32752522e-01 5.73874020e-01] [3.23363661e-01 1.67247478e-01 5.73874020e-01] [6.76636339e-01 1.67247478e-01 4.26125980e-01] [8.23363661e-01 6.67247478e-01 5.73874020e-01] [1.76636339e-01 6.67247478e-01 4.26125980e-01] [2.83077971e-01 8.61764133e-01 9.19131972e-01] [7.16922029e-01 8.61764133e-01 8.08680276e-02] [7.83077971e-01 3.61764133e-01 9.19131972e-01] [2.16922029e-01 3.61764133e-01 8.08680276e-02] [7.16922029e-01 1.38235867e-01 8.08680276e-02] [2.83077971e-01 1.38235867e-01 9.19131972e-01] [2.16922029e-01 6.38235867e-01 8.08680276e-02] [7.83077971e-01 6.38235867e-01 9.19131972e-01] [6.79147767e-01 8.52399908e-01 7.72456906e-01] [3.20852233e-01 8.52399908e-01 2.27543094e-01] [1.79147767e-01 3.52399908e-01 7.72456906e-01] [8.20852233e-01 3.52399908e-01 2.27543094e-01] [3.20852233e-01 1.47600092e-01 2.27543094e-01] [6.79147767e-01 1.47600092e-01 7.72456906e-01] [8.20852233e-01 6.47600092e-01 2.27543094e-01] [1.79147767e-01 6.47600092e-01 7.72456906e-01] [6.86550948e-01 3.17139244e-01 2.03186709e-01] [3.13449052e-01 3.17139244e-01 7.96813291e-01] [1.86550948e-01 8.17139244e-01 2.03186709e-01] [8.13449052e-01 8.17139244e-01 7.96813291e-01] [3.13449052e-01 6.82860756e-01 7.96813291e-01] [6.86550948e-01 6.82860756e-01 2.03186709e-01] [8.13449052e-01 1.82860756e-01 7.96813291e-01] [1.86550948e-01 1.82860756e-01 2.03186709e-01] [4.84059178e-01 8.88155302e-01 8.02055525e-01] [5.15940822e-01 8.88155302e-01 1.97944475e-01] [9.84059178e-01 3.88155302e-01 8.02055525e-01] [1.59408224e-02 3.88155302e-01 1.97944475e-01] [5.15940822e-01 1.11844698e-01 1.97944475e-01] [4.84059178e-01 1.11844698e-01 8.02055525e-01] [1.59408224e-02 6.11844698e-01 1.97944475e-01] [9.84059178e-01 6.11844698e-01 8.02055525e-01] [6.39534332e-01 8.82510526e-01 6.12647589e-01] [3.60465668e-01 8.82510526e-01 3.87352411e-01] [1.39534332e-01 3.82510526e-01 6.12647589e-01] [8.60465668e-01 3.82510526e-01 3.87352411e-01] [3.60465668e-01 1.17489474e-01 3.87352411e-01] [6.39534332e-01 1.17489474e-01 6.12647589e-01] [8.60465668e-01 6.17489474e-01 3.87352411e-01] [1.39534332e-01 6.17489474e-01 6.12647589e-01] [2.56567960e-01 8.83287306e-01 1.28731819e-01] [7.43432040e-01 8.83287306e-01 8.71268181e-01] [7.56567960e-01 3.83287306e-01 1.28731819e-01] [2.43432040e-01 3.83287306e-01 8.71268181e-01] [7.43432040e-01 1.16712694e-01 8.71268181e-01] [2.56567960e-01 1.16712694e-01 1.28731819e-01] [2.43432040e-01 6.16712694e-01 8.71268181e-01] [7.56567960e-01 6.16712694e-01 1.28731819e-01] [3.34502271e-01 7.97728744e-01 7.67953576e-01] [6.65497729e-01 7.97728744e-01 2.32046424e-01] [8.34502271e-01 2.97728744e-01 7.67953576e-01] [1.65497729e-01 2.97728744e-01 2.32046424e-01] [6.65497729e-01 2.02271256e-01 2.32046424e-01] [3.34502271e-01 2.02271256e-01 7.67953576e-01] [1.65497729e-01 7.02271256e-01 2.32046424e-01] [8.34502271e-01 7.02271256e-01 7.67953576e-01]] cellpar = Cell([[18.794630211530723, 1.0836945940571353e-21, -0.0558994718063236], [2.6286517829860975e-20, 13.419870406080202, -2.0915963419854814e-18], [1.5236143134971163, -1.1569893372476035e-18, 7.444239770441685]]) forces = [[ 5.13004353e-30 2.61900492e-09 -4.08193294e-28] [ 5.13004353e-30 2.61900492e-09 -4.08193294e-28] [-5.13004353e-30 -2.61900492e-09 4.08193294e-28] [-5.13004353e-30 -2.61900492e-09 4.08193294e-28] [ 2.93669763e-09 -9.33252819e-28 6.00024081e-09] [-2.93669763e-09 9.33252819e-28 -6.00024081e-09] [ 2.93669763e-09 -9.33252819e-28 6.00024081e-09] [-2.93669763e-09 9.33252819e-28 -6.00024081e-09] [ 1.86647872e-09 7.38826644e-28 -4.76111054e-09] [-1.86647872e-09 -7.38826644e-28 4.76111054e-09] [ 1.86647872e-09 7.38826644e-28 -4.76111054e-09] [-1.86647872e-09 -7.38826644e-28 4.76111054e-09] [ 2.86358859e-09 3.17540987e-28 -2.05164799e-09] [-2.86358859e-09 -3.17540987e-28 2.05164799e-09] [ 2.86358859e-09 3.17540987e-28 -2.05164799e-09] [-2.86358859e-09 -3.17540987e-28 2.05164799e-09] [-5.53595720e-09 8.11344180e-09 1.09529864e-10] [ 5.53595720e-09 8.11344180e-09 -1.09529864e-10] [-5.53595720e-09 8.11344180e-09 1.09529864e-10] [ 5.53595720e-09 8.11344180e-09 -1.09529864e-10] [ 5.53595720e-09 -8.11344180e-09 -1.09529864e-10] [-5.53595720e-09 -8.11344180e-09 1.09529864e-10] [ 5.53595720e-09 -8.11344180e-09 -1.09529864e-10] [-5.53595720e-09 -8.11344180e-09 1.09529864e-10] [ 7.52765962e-09 4.64197512e-09 -3.80074087e-10] [-7.52765962e-09 4.64197512e-09 3.80074087e-10] [ 7.52765962e-09 4.64197512e-09 -3.80074087e-10] [-7.52765962e-09 4.64197512e-09 3.80074087e-10] [-7.52765962e-09 -4.64197512e-09 3.80074087e-10] [ 7.52765962e-09 -4.64197512e-09 -3.80074087e-10] [-7.52765962e-09 -4.64197512e-09 3.80074087e-10] [ 7.52765962e-09 -4.64197512e-09 -3.80074087e-10] [-2.34522244e-09 -1.83748232e-09 -6.65731540e-10] [ 2.34522244e-09 -1.83748232e-09 6.65731540e-10] [-2.34522244e-09 -1.83748232e-09 -6.65731540e-10] [ 2.34522244e-09 -1.83748232e-09 6.65731540e-10] [ 2.34522244e-09 1.83748232e-09 6.65731540e-10] [-2.34522244e-09 1.83748232e-09 -6.65731540e-10] [ 2.34522244e-09 1.83748232e-09 6.65731540e-10] [-2.34522244e-09 1.83748232e-09 -6.65731540e-10] [ 7.50225315e-10 1.41707502e-11 -4.35724513e-09] [-7.50225315e-10 1.41707502e-11 4.35724513e-09] [ 7.50225315e-10 1.41707502e-11 -4.35724513e-09] [-7.50225315e-10 1.41707502e-11 4.35724513e-09] [-7.50225315e-10 -1.41707502e-11 4.35724513e-09] [ 7.50225315e-10 -1.41707502e-11 -4.35724513e-09] [-7.50225315e-10 -1.41707502e-11 4.35724513e-09] [ 7.50225315e-10 -1.41707502e-11 -4.35724513e-09] [-5.48639675e-09 -1.36952304e-09 1.86049644e-09] [ 5.48639675e-09 -1.36952304e-09 -1.86049644e-09] [-5.48639675e-09 -1.36952304e-09 1.86049644e-09] [ 5.48639675e-09 -1.36952304e-09 -1.86049644e-09] [ 5.48639675e-09 1.36952304e-09 -1.86049644e-09] [-5.48639675e-09 1.36952304e-09 1.86049644e-09] [ 5.48639675e-09 1.36952304e-09 -1.86049644e-09] [-5.48639675e-09 1.36952304e-09 1.86049644e-09] [-2.66159791e-09 -9.36037403e-10 1.70197380e-10] [ 2.66159791e-09 -9.36037403e-10 -1.70197380e-10] [-2.66159791e-09 -9.36037403e-10 1.70197380e-10] [ 2.66159791e-09 -9.36037403e-10 -1.70197380e-10] [ 2.66159791e-09 9.36037403e-10 -1.70197380e-10] [-2.66159791e-09 9.36037403e-10 1.70197380e-10] [ 2.66159791e-09 9.36037403e-10 -1.70197380e-10] [-2.66159791e-09 9.36037403e-10 1.70197380e-10] [-2.49392311e-09 -2.71852188e-09 2.63997393e-09] [ 2.49392311e-09 -2.71852188e-09 -2.63997393e-09] [-2.49392311e-09 -2.71852188e-09 2.63997393e-09] [ 2.49392311e-09 -2.71852188e-09 -2.63997393e-09] [ 2.49392311e-09 2.71852188e-09 -2.63997393e-09] [-2.49392311e-09 2.71852188e-09 2.63997393e-09] [ 2.49392311e-09 2.71852188e-09 -2.63997393e-09] [-2.49392311e-09 2.71852188e-09 2.63997393e-09] [ 8.68510647e-09 -2.36878843e-09 8.04130858e-10] [-8.68510647e-09 -2.36878843e-09 -8.04130858e-10] [ 8.68510647e-09 -2.36878843e-09 8.04130858e-10] [-8.68510647e-09 -2.36878843e-09 -8.04130858e-10] [-8.68510647e-09 2.36878843e-09 -8.04130858e-10] [ 8.68510647e-09 2.36878843e-09 8.04130858e-10] [-8.68510647e-09 2.36878843e-09 -8.04130858e-10] [ 8.68510647e-09 2.36878843e-09 8.04130858e-10] [-4.42889749e-09 1.64949321e-09 4.40409751e-09] [ 4.42889749e-09 1.64949321e-09 -4.40409751e-09] [-4.42889749e-09 1.64949321e-09 4.40409751e-09] [ 4.42889749e-09 1.64949321e-09 -4.40409751e-09] [ 4.42889749e-09 -1.64949321e-09 -4.40409751e-09] [-4.42889749e-09 -1.64949321e-09 4.40409751e-09] [ 4.42889749e-09 -1.64949321e-09 -4.40409751e-09] [-4.42889749e-09 -1.64949321e-09 4.40409751e-09] [-1.57757869e-09 -8.99493155e-09 -9.38480857e-10] [ 1.57757869e-09 -8.99493155e-09 9.38480857e-10] [-1.57757869e-09 -8.99493155e-09 -9.38480857e-10] [ 1.57757869e-09 -8.99493155e-09 9.38480857e-10] [ 1.57757869e-09 8.99493155e-09 9.38480857e-10] [-1.57757869e-09 8.99493155e-09 -9.38480857e-10] [ 1.57757869e-09 8.99493155e-09 9.38480857e-10] [-1.57757869e-09 8.99493155e-09 -9.38480857e-10]] stress = [-8.94950235e-11 -1.04144832e-10 -2.00387036e-10 -4.78986401e-32 3.24821080e-11 7.08401395e-32] energy per atom = -6.505404512816643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0