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_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 18:24:16 -1844.657375 3.280704 BFGS: 1 18:24:17 -1849.087289 1.242018 BFGS: 2 18:24:18 -1850.154795 0.712824 BFGS: 3 18:24:19 -1850.734402 0.556077 BFGS: 4 18:24:20 -1850.910718 0.399131 BFGS: 5 18:24:22 -1850.983378 0.285078 BFGS: 6 18:24:23 -1851.019890 0.170146 BFGS: 7 18:24:24 -1851.038777 0.170196 BFGS: 8 18:24:25 -1851.047324 0.167348 BFGS: 9 18:24:26 -1851.054002 0.166949 BFGS: 10 18:24:27 -1851.059242 0.166386 BFGS: 11 18:24:28 -1851.065815 0.166246 BFGS: 12 18:24:30 -1851.073457 0.164141 BFGS: 13 18:24:31 -1851.082605 0.160716 BFGS: 14 18:24:32 -1851.089796 0.155780 BFGS: 15 18:24:33 -1851.097515 0.151342 BFGS: 16 18:24:35 -1851.106533 0.146660 BFGS: 17 18:24:36 -1851.115188 0.142141 BFGS: 18 18:24:38 -1851.124781 0.136508 BFGS: 19 18:24:39 -1851.128648 0.129840 BFGS: 20 18:24:41 -1851.134523 0.120593 BFGS: 21 18:24:42 -1851.140532 0.109951 BFGS: 22 18:24:43 -1851.146909 0.099954 BFGS: 23 18:24:46 -1851.150592 0.092978 BFGS: 24 18:24:47 -1851.153664 0.088050 BFGS: 25 18:24:48 -1851.155202 0.084092 BFGS: 26 18:24:50 -1851.158215 0.079953 BFGS: 27 18:24:52 -1851.161258 0.075044 BFGS: 28 18:24:53 -1851.163918 0.069549 BFGS: 29 18:24:55 -1851.167049 0.069681 BFGS: 30 18:24:57 -1851.172089 0.077407 BFGS: 31 18:24:59 -1851.177095 0.086588 BFGS: 32 18:25:00 -1851.181567 0.081842 BFGS: 33 18:25:02 -1851.183496 0.063229 BFGS: 34 18:25:03 -1851.186722 0.058616 BFGS: 35 18:25:04 -1851.188607 0.047198 BFGS: 36 18:25:06 -1851.188996 0.040126 BFGS: 37 18:25:08 -1851.188888 0.033736 BFGS: 38 18:25:09 -1851.188608 0.038394 BFGS: 39 18:25:11 -1851.188644 0.047333 BFGS: 40 18:25:12 -1851.189579 0.041121 BFGS: 41 18:25:14 -1851.190353 0.031591 BFGS: 42 18:25:15 -1851.191304 0.034505 BFGS: 43 18:25:15 -1851.192632 0.031380 BFGS: 44 18:25:17 -1851.193766 0.038311 BFGS: 45 18:25:17 -1851.193531 0.034566 BFGS: 46 18:25:18 -1851.194208 0.034782 BFGS: 47 18:25:19 -1851.194849 0.035773 BFGS: 48 18:25:21 -1851.195507 0.036580 BFGS: 49 18:25:23 -1851.196046 0.037111 BFGS: 50 18:25:25 -1851.196716 0.037245 BFGS: 51 18:25:28 -1851.198597 0.036980 BFGS: 52 18:25:29 -1851.199485 0.037904 BFGS: 53 18:25:31 -1851.200374 0.038504 BFGS: 54 18:25:34 -1851.199930 0.037055 BFGS: 55 18:25:36 -1851.200791 0.035923 BFGS: 56 18:25:39 -1851.200645 0.034748 BFGS: 57 18:25:41 -1851.201629 0.035369 BFGS: 58 18:25:43 -1851.203518 0.035836 BFGS: 59 18:25:45 -1851.204459 0.035639 BFGS: 60 18:25:47 -1851.207403 0.055527 BFGS: 61 18:25:49 -1851.209834 0.073811 BFGS: 62 18:25:50 -1851.210947 0.077241 BFGS: 63 18:25:51 -1851.213378 0.069447 BFGS: 64 18:25:52 -1851.214274 0.061029 BFGS: 65 18:25:52 -1851.219901 0.057101 BFGS: 66 18:25:53 -1851.224121 0.047365 BFGS: 67 18:25:54 -1851.224347 0.035894 BFGS: 68 18:25:56 -1851.225508 0.056183 BFGS: 69 18:25:58 -1851.226841 0.063954 BFGS: 70 18:26:00 -1851.228005 0.053201 BFGS: 71 18:26:02 -1851.229972 0.036483 BFGS: 72 18:26:04 -1851.230631 0.035355 BFGS: 73 18:26:06 -1851.232456 0.033116 BFGS: 74 18:26:09 -1851.232967 0.030714 BFGS: 75 18:26:11 -1851.234064 0.028935 BFGS: 76 18:26:14 -1851.235854 0.027389 BFGS: 77 18:26:15 -1851.235148 0.025750 BFGS: 78 18:26:17 -1851.235759 0.025383 BFGS: 79 18:26:19 -1851.236295 0.024534 BFGS: 80 18:26:21 -1851.236639 0.023060 BFGS: 81 18:26:23 -1851.236764 0.022932 BFGS: 82 18:26:24 -1851.236895 0.022756 BFGS: 83 18:26:26 -1851.236998 0.022509 BFGS: 84 18:26:28 -1851.237040 0.022207 BFGS: 85 18:26:30 -1851.237773 0.021696 BFGS: 86 18:26:32 -1851.237968 0.021263 BFGS: 87 18:26:33 -1851.238363 0.024618 BFGS: 88 18:26:35 -1851.241737 0.028215 BFGS: 89 18:26:36 -1851.242311 0.024063 BFGS: 90 18:26:38 -1851.242737 0.017242 BFGS: 91 18:26:40 -1851.242988 0.015602 BFGS: 92 18:26:42 -1851.243101 0.015240 BFGS: 93 18:26:44 -1851.243150 0.015382 BFGS: 94 18:26:46 -1851.243216 0.015631 BFGS: 95 18:26:48 -1851.243339 0.015735 BFGS: 96 18:26:51 -1851.243594 0.017965 BFGS: 97 18:26:54 -1851.244024 0.021835 BFGS: 98 18:26:57 -1851.243369 0.020253 BFGS: 99 18:26:59 -1851.243099 0.015662 BFGS: 100 18:27:01 -1851.243246 0.009446 BFGS: 101 18:27:03 -1851.243253 0.005666 BFGS: 102 18:27:05 -1851.243229 0.003938 BFGS: 103 18:27:07 -1851.243267 0.004110 BFGS: 104 18:27:08 -1851.244421 0.004277 BFGS: 105 18:27:10 -1851.244384 0.006313 BFGS: 106 18:27:11 -1851.244410 0.009886 BFGS: 107 18:27:13 -1851.244524 0.013629 BFGS: 108 18:27:15 -1851.244658 0.014021 BFGS: 109 18:27:17 -1851.246088 0.009123 BFGS: 110 18:27:19 -1851.246095 0.003628 BFGS: 111 18:27:21 -1851.246119 0.001722 BFGS: 112 18:27:23 -1851.246107 0.001722 BFGS: 113 18:27:24 -1851.246113 0.001713 BFGS: 114 18:27:25 -1851.246115 0.001690 BFGS: 115 18:27:26 -1851.246139 0.002063 BFGS: 116 18:27:28 -1851.246154 0.002991 BFGS: 117 18:27:30 -1851.246168 0.004260 BFGS: 118 18:27:32 -1851.246172 0.005354 BFGS: 119 18:27:34 -1851.246206 0.004949 BFGS: 120 18:27:36 -1851.246187 0.002631 BFGS: 121 18:27:38 -1851.246224 0.002459 BFGS: 122 18:27:40 -1851.246204 0.002394 BFGS: 123 18:27:42 -1851.246197 0.002356 BFGS: 124 18:27:44 -1851.246211 0.002265 BFGS: 125 18:27:46 -1851.246235 0.002127 BFGS: 126 18:27:48 -1851.246264 0.001874 BFGS: 127 18:27:51 -1851.246249 0.001988 BFGS: 128 18:27:52 -1851.246279 0.002761 BFGS: 129 18:27:53 -1851.245193 0.002787 BFGS: 130 18:27:54 -1851.246416 0.001582 BFGS: 131 18:27:56 -1851.246416 0.000378 BFGS: 132 18:27:58 -1851.246396 0.000061 BFGS: 133 18:28:00 -1851.246446 0.000029 BFGS: 134 18:28:02 -1851.246425 0.000011 BFGS: 135 18:28:03 -1851.246423 0.000002 BFGS: 136 18:28:05 -1851.246426 0.000001 BFGS: 137 18:28:06 -1851.246422 0.000001 BFGS: 138 18:28:07 -1851.246429 0.000002 BFGS: 139 18:28:08 -1851.246423 0.000001 BFGS: 140 18:28:10 -1851.246436 0.000001 BFGS: 141 18:28:12 -1851.246416 0.000002 BFGS: 142 18:28:14 -1851.246425 0.000001 BFGS: 143 18:28:15 -1851.246422 0.000002 BFGS: 144 18:28:16 -1851.246430 0.000000 BFGS: 145 18:28:18 -1851.246420 0.000001 BFGS: 146 18:28:20 -1851.246426 0.000001 BFGS: 147 18:28:22 -1851.246433 0.000000 BFGS: 148 18:28:24 -1851.246426 0.000001 BFGS: 149 18:28:25 -1851.246430 0.000001 BFGS: 150 18:28:27 -1851.246420 0.000001 BFGS: 151 18:28:29 -1851.246425 0.000001 BFGS: 152 18:28:30 -1851.246438 0.000001 BFGS: 153 18:28:32 -1851.246421 0.000001 BFGS: 154 18:28:33 -1851.246428 0.000001 BFGS: 155 18:28:35 -1851.246435 0.000000 BFGS: 156 18:28:37 -1851.246426 0.000001 BFGS: 157 18:28:39 -1851.246429 0.000001 BFGS: 158 18:28:41 -1851.246396 0.000002 BFGS: 159 18:28:43 -1851.246423 0.000001 BFGS: 160 18:28:45 -1851.246428 0.000001 BFGS: 161 18:28:47 -1851.246426 0.000001 Minimization stalled after 161 steps. Maximum force component: 5.921699405845377e-07 eV/Angstrom Maximum stress component: 4.264490488947459e-09 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 = [[6.36344194e-35 3.82220549e-01 0.00000000e+00] [5.00000000e-01 8.82220549e-01 0.00000000e+00] [0.00000000e+00 6.17779451e-01 0.00000000e+00] [5.00000000e-01 1.17779451e-01 0.00000000e+00] [4.67393377e-01 1.07082816e-34 7.68409584e-01] [5.32606623e-01 0.00000000e+00 2.31590416e-01] [9.67393377e-01 5.00000000e-01 7.68409584e-01] [3.26066233e-02 5.00000000e-01 2.31590416e-01] [6.54483340e-01 1.01901390e-34 5.44457945e-01] [3.45516660e-01 2.59071330e-35 4.55542055e-01] [1.54483340e-01 5.00000000e-01 5.44457945e-01] [8.45516660e-01 5.00000000e-01 4.55542055e-01] [2.29068039e-01 1.51124942e-35 1.20352445e-01] [7.70931961e-01 7.25399724e-35 8.79647555e-01] [7.29068039e-01 5.00000000e-01 1.20352445e-01] [2.70931961e-01 5.00000000e-01 8.79647555e-01] [5.63642815e-01 8.67802673e-01 6.71531465e-01] [4.36357185e-01 8.67802673e-01 3.28468535e-01] [6.36428151e-02 3.67802673e-01 6.71531465e-01] [9.36357185e-01 3.67802673e-01 3.28468535e-01] [4.36357185e-01 1.32197327e-01 3.28468535e-01] [5.63642815e-01 1.32197327e-01 6.71531465e-01] [9.36357185e-01 6.32197327e-01 3.28468535e-01] [6.36428151e-02 6.32197327e-01 6.71531465e-01] [4.21519854e-01 8.21389464e-01 7.72019293e-01] [5.78480146e-01 8.21389464e-01 2.27980707e-01] [9.21519854e-01 3.21389464e-01 7.72019293e-01] [7.84801459e-02 3.21389464e-01 2.27980707e-01] [5.78480146e-01 1.78610536e-01 2.27980707e-01] [4.21519854e-01 1.78610536e-01 7.72019293e-01] [7.84801459e-02 6.78610536e-01 2.27980707e-01] [9.21519854e-01 6.78610536e-01 7.72019293e-01] [6.75557292e-01 8.23241759e-01 4.23445887e-01] [3.24442708e-01 8.23241759e-01 5.76554113e-01] [1.75557292e-01 3.23241759e-01 4.23445887e-01] [8.24442708e-01 3.23241759e-01 5.76554113e-01] [3.24442708e-01 1.76758241e-01 5.76554113e-01] [6.75557292e-01 1.76758241e-01 4.23445887e-01] [8.24442708e-01 6.76758241e-01 5.76554113e-01] [1.75557292e-01 6.76758241e-01 4.23445887e-01] [2.88599741e-01 8.56234595e-01 9.22071611e-01] [7.11400259e-01 8.56234595e-01 7.79283895e-02] [7.88599741e-01 3.56234595e-01 9.22071611e-01] [2.11400259e-01 3.56234595e-01 7.79283895e-02] [7.11400259e-01 1.43765405e-01 7.79283895e-02] [2.88599741e-01 1.43765405e-01 9.22071611e-01] [2.11400259e-01 6.43765405e-01 7.79283895e-02] [7.88599741e-01 6.43765405e-01 9.22071611e-01] [6.93960647e-01 8.73607694e-01 7.50823041e-01] [3.06039353e-01 8.73607694e-01 2.49176959e-01] [1.93960647e-01 3.73607694e-01 7.50823041e-01] [8.06039353e-01 3.73607694e-01 2.49176959e-01] [3.06039353e-01 1.26392306e-01 2.49176959e-01] [6.93960647e-01 1.26392306e-01 7.50823041e-01] [8.06039353e-01 6.26392306e-01 2.49176959e-01] [1.93960647e-01 6.26392306e-01 7.50823041e-01] [6.82573216e-01 3.15927192e-01 1.82827850e-01] [3.17426784e-01 3.15927192e-01 8.17172150e-01] [1.82573216e-01 8.15927192e-01 1.82827850e-01] [8.17426784e-01 8.15927192e-01 8.17172150e-01] [3.17426784e-01 6.84072808e-01 8.17172150e-01] [6.82573216e-01 6.84072808e-01 1.82827850e-01] [8.17426784e-01 1.84072808e-01 8.17172150e-01] [1.82573216e-01 1.84072808e-01 1.82827850e-01] [4.87241074e-01 8.88679323e-01 7.98432054e-01] [5.12758926e-01 8.88679323e-01 2.01567946e-01] [9.87241074e-01 3.88679323e-01 7.98432054e-01] [1.27589259e-02 3.88679323e-01 2.01567946e-01] [5.12758926e-01 1.11320677e-01 2.01567946e-01] [4.87241074e-01 1.11320677e-01 7.98432054e-01] [1.27589259e-02 6.11320677e-01 2.01567946e-01] [9.87241074e-01 6.11320677e-01 7.98432054e-01] [6.48427043e-01 8.87313743e-01 5.94607481e-01] [3.51572957e-01 8.87313743e-01 4.05392519e-01] [1.48427043e-01 3.87313743e-01 5.94607481e-01] [8.51572957e-01 3.87313743e-01 4.05392519e-01] [3.51572957e-01 1.12686257e-01 4.05392519e-01] [6.48427043e-01 1.12686257e-01 5.94607481e-01] [8.51572957e-01 6.12686257e-01 4.05392519e-01] [1.48427043e-01 6.12686257e-01 5.94607481e-01] [2.48634474e-01 8.88186892e-01 1.17239941e-01] [7.51365526e-01 8.88186892e-01 8.82760059e-01] [7.48634474e-01 3.88186892e-01 1.17239941e-01] [2.51365526e-01 3.88186892e-01 8.82760059e-01] [7.51365526e-01 1.11813108e-01 8.82760059e-01] [2.48634474e-01 1.11813108e-01 1.17239941e-01] [2.51365526e-01 6.11813108e-01 8.82760059e-01] [7.48634474e-01 6.11813108e-01 1.17239941e-01] [3.38546495e-01 7.93600533e-01 7.69187074e-01] [6.61453505e-01 7.93600533e-01 2.30812926e-01] [8.38546495e-01 2.93600533e-01 7.69187074e-01] [1.61453505e-01 2.93600533e-01 2.30812926e-01] [6.61453505e-01 2.06399467e-01 2.30812926e-01] [3.38546495e-01 2.06399467e-01 7.69187074e-01] [1.61453505e-01 7.06399467e-01 2.30812926e-01] [8.38546495e-01 7.06399467e-01 7.69187074e-01]] cellpar = Cell([[18.726801686172713, 2.621956491695414e-19, -0.15692303940228727], [1.8762226951641493e-19, 13.938704242918668, 5.788134651182008e-19], [1.4778536416901338, 3.6085466555486646e-19, 7.528386298831735]]) forces = [[-1.06670229e-27 -7.92467108e-08 -3.29076953e-27] [-1.06670229e-27 -7.92467108e-08 -3.29076953e-27] [ 1.06670229e-27 7.92467108e-08 3.29076953e-27] [ 1.06676000e-27 7.92467108e-08 3.29076905e-27] [ 9.93286025e-08 -5.88518086e-28 -4.47080351e-08] [-9.93286025e-08 5.88518086e-28 4.47080351e-08] [ 9.93286025e-08 -5.88518086e-28 -4.47080351e-08] [-9.93286025e-08 5.88518086e-28 4.47080351e-08] [ 4.14765778e-08 -3.41597302e-27 -8.89465935e-08] [-4.14765778e-08 3.41597302e-27 8.89465935e-08] [ 4.14765778e-08 -3.41597302e-27 -8.89465935e-08] [-4.14765778e-08 3.41597302e-27 8.89465935e-08] [ 1.19246748e-07 4.20652155e-27 5.52398371e-08] [-1.19246748e-07 -4.20652155e-27 -5.52398371e-08] [ 1.19246748e-07 4.20652155e-27 5.52398371e-08] [-1.19246748e-07 -4.20652155e-27 -5.52398371e-08] [ 2.48871164e-07 1.54882766e-07 -1.10785134e-07] [-2.48871164e-07 1.54882766e-07 1.10785134e-07] [ 2.48871164e-07 1.54882766e-07 -1.10785134e-07] [-2.48871164e-07 1.54882766e-07 1.10785134e-07] [-2.48871164e-07 -1.54882766e-07 1.10785134e-07] [ 2.48871164e-07 -1.54882766e-07 -1.10785134e-07] [-2.48871164e-07 -1.54882766e-07 1.10785134e-07] [ 2.48871164e-07 -1.54882766e-07 -1.10785134e-07] [ 5.07995138e-08 6.48711660e-08 -8.42084402e-08] [-5.07995138e-08 6.48711660e-08 8.42084402e-08] [ 5.07995138e-08 6.48711660e-08 -8.42084402e-08] [-5.07995138e-08 6.48711660e-08 8.42084402e-08] [-5.07995138e-08 -6.48711660e-08 8.42084402e-08] [ 5.07995138e-08 -6.48711660e-08 -8.42084402e-08] [-5.07995138e-08 -6.48711660e-08 8.42084402e-08] [ 5.07995138e-08 -6.48711660e-08 -8.42084402e-08] [-4.20105681e-08 1.40230934e-07 5.76852897e-08] [ 4.20105681e-08 1.40230934e-07 -5.76852897e-08] [-4.20105681e-08 1.40230934e-07 5.76852897e-08] [ 4.20105681e-08 1.40230934e-07 -5.76852897e-08] [ 4.20105681e-08 -1.40230934e-07 -5.76852897e-08] [-4.20105681e-08 -1.40230934e-07 5.76852897e-08] [ 4.20105681e-08 -1.40230934e-07 -5.76852897e-08] [-4.20105681e-08 -1.40230934e-07 5.76852897e-08] [-2.75026321e-08 2.89249319e-07 3.45774367e-08] [ 2.75026321e-08 2.89249319e-07 -3.45774367e-08] [-2.75026321e-08 2.89249319e-07 3.45774367e-08] [ 2.75026321e-08 2.89249319e-07 -3.45774367e-08] [ 2.75026321e-08 -2.89249319e-07 -3.45774367e-08] [-2.75026321e-08 -2.89249319e-07 3.45774367e-08] [ 2.75026321e-08 -2.89249319e-07 -3.45774367e-08] [-2.75026321e-08 -2.89249319e-07 3.45774367e-08] [ 1.60366107e-07 1.60235831e-07 2.18817451e-07] [-1.60366107e-07 1.60235831e-07 -2.18817451e-07] [ 1.60366107e-07 1.60235831e-07 2.18817451e-07] [-1.60366107e-07 1.60235831e-07 -2.18817451e-07] [-1.60366107e-07 -1.60235831e-07 -2.18817451e-07] [ 1.60366107e-07 -1.60235831e-07 2.18817451e-07] [-1.60366107e-07 -1.60235831e-07 -2.18817451e-07] [ 1.60366107e-07 -1.60235831e-07 2.18817451e-07] [ 2.08048526e-07 3.08538074e-07 -1.10021426e-07] [-2.08048526e-07 3.08538074e-07 1.10021426e-07] [ 2.08048526e-07 3.08538074e-07 -1.10021426e-07] [-2.08048526e-07 3.08538074e-07 1.10021426e-07] [-2.08048526e-07 -3.08538074e-07 1.10021426e-07] [ 2.08048526e-07 -3.08538074e-07 -1.10021426e-07] [-2.08048526e-07 -3.08538074e-07 1.10021426e-07] [ 2.08048526e-07 -3.08538074e-07 -1.10021426e-07] [-4.96190823e-07 3.75701784e-07 8.16979844e-08] [ 4.96190823e-07 3.75701784e-07 -8.16979844e-08] [-4.96190823e-07 3.75701784e-07 8.16979844e-08] [ 4.96190823e-07 3.75701784e-07 -8.16979844e-08] [ 4.96190823e-07 -3.75701784e-07 -8.16979844e-08] [-4.96190823e-07 -3.75701784e-07 8.16979844e-08] [ 4.96190823e-07 -3.75701784e-07 -8.16979844e-08] [-4.96190823e-07 -3.75701784e-07 8.16979844e-08] [-2.22371472e-07 -5.92169941e-07 -1.58503112e-07] [ 2.22371472e-07 -5.92169941e-07 1.58503112e-07] [-2.22371472e-07 -5.92169941e-07 -1.58503112e-07] [ 2.22371472e-07 -5.92169941e-07 1.58503112e-07] [ 2.22371472e-07 5.92169941e-07 1.58503112e-07] [-2.22371472e-07 5.92169941e-07 -1.58503112e-07] [ 2.22371472e-07 5.92169941e-07 1.58503112e-07] [-2.22371472e-07 5.92169941e-07 -1.58503112e-07] [ 4.13431754e-07 2.79420233e-07 -3.60463088e-08] [-4.13431754e-07 2.79420233e-07 3.60463088e-08] [ 4.13431754e-07 2.79420233e-07 -3.60463088e-08] [-4.13431754e-07 2.79420233e-07 3.60463088e-08] [-4.13431754e-07 -2.79420233e-07 3.60463088e-08] [ 4.13431754e-07 -2.79420233e-07 -3.60463088e-08] [-4.13431754e-07 -2.79420233e-07 3.60463088e-08] [ 4.13431754e-07 -2.79420233e-07 -3.60463088e-08] [ 3.70861921e-07 5.86420202e-07 -4.97351926e-07] [-3.70861921e-07 5.86420202e-07 4.97351926e-07] [ 3.70861921e-07 5.86420202e-07 -4.97351926e-07] [-3.70861921e-07 5.86420202e-07 4.97351926e-07] [-3.70861921e-07 -5.86420202e-07 4.97351926e-07] [ 3.70861921e-07 -5.86420202e-07 -4.97351926e-07] [-3.70861921e-07 -5.86420202e-07 4.97351926e-07] [ 3.70861921e-07 -5.86420202e-07 -4.97351926e-07]] stress = [-6.28381671e-11 -2.75058129e-09 4.26449049e-09 -6.79349926e-30 6.22081678e-10 -1.96478468e-29] energy per atom = -19.283816941865528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0