element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 10:35:44 -159.651069 0.722148 BFGS: 1 10:35:44 -159.727074 0.564955 BFGS: 2 10:35:45 -159.820868 0.457908 BFGS: 3 10:35:45 -159.876674 0.552328 BFGS: 4 10:35:45 -159.921468 0.334681 BFGS: 5 10:35:45 -159.954903 0.333352 BFGS: 6 10:35:45 -160.001908 0.392465 BFGS: 7 10:35:45 -160.068231 0.568950 BFGS: 8 10:35:45 -160.132963 0.614166 BFGS: 9 10:35:45 -160.198232 0.434675 BFGS: 10 10:35:45 -160.247761 0.433021 BFGS: 11 10:35:45 -160.284966 0.390683 BFGS: 12 10:35:46 -160.348315 0.528690 BFGS: 13 10:35:46 -160.395232 0.448515 BFGS: 14 10:35:46 -160.414478 0.224820 BFGS: 15 10:35:46 -160.427043 0.184513 BFGS: 16 10:35:46 -160.434340 0.180041 BFGS: 17 10:35:46 -160.440382 0.181020 BFGS: 18 10:35:46 -160.444329 0.170090 BFGS: 19 10:35:46 -160.447306 0.185992 BFGS: 20 10:35:46 -160.450722 0.189057 BFGS: 21 10:35:47 -160.453962 0.174505 BFGS: 22 10:35:47 -160.456975 0.145240 BFGS: 23 10:35:47 -160.459064 0.119465 BFGS: 24 10:35:47 -160.461407 0.113177 BFGS: 25 10:35:47 -160.465065 0.128726 BFGS: 26 10:35:47 -160.470111 0.138343 BFGS: 27 10:35:47 -160.474858 0.127862 BFGS: 28 10:35:47 -160.478788 0.087743 BFGS: 29 10:35:47 -160.480731 0.077362 BFGS: 30 10:35:48 -160.481613 0.084530 BFGS: 31 10:35:48 -160.483032 0.087891 BFGS: 32 10:35:48 -160.484279 0.081711 BFGS: 33 10:35:48 -160.485552 0.069036 BFGS: 34 10:35:48 -160.486749 0.070594 BFGS: 35 10:35:48 -160.488623 0.084230 BFGS: 36 10:35:48 -160.491990 0.103402 BFGS: 37 10:35:48 -160.496244 0.090269 BFGS: 38 10:35:48 -160.500681 0.073465 BFGS: 39 10:35:49 -160.503652 0.095272 BFGS: 40 10:35:49 -160.505327 0.102649 BFGS: 41 10:35:49 -160.507201 0.102374 BFGS: 42 10:35:49 -160.510249 0.094451 BFGS: 43 10:35:49 -160.515267 0.075425 BFGS: 44 10:35:49 -160.519022 0.076950 BFGS: 45 10:35:49 -160.520966 0.061876 BFGS: 46 10:35:49 -160.521947 0.038411 BFGS: 47 10:35:49 -160.522362 0.045749 BFGS: 48 10:35:50 -160.522541 0.047012 BFGS: 49 10:35:50 -160.522839 0.048088 BFGS: 50 10:35:50 -160.523192 0.045445 BFGS: 51 10:35:50 -160.523994 0.062945 BFGS: 52 10:35:50 -160.524948 0.063336 BFGS: 53 10:35:50 -160.526406 0.057228 BFGS: 54 10:35:50 -160.528032 0.055726 BFGS: 55 10:35:50 -160.529338 0.033953 BFGS: 56 10:35:50 -160.529977 0.026277 BFGS: 57 10:35:50 -160.530090 0.020353 BFGS: 58 10:35:51 -160.530113 0.020675 BFGS: 59 10:35:51 -160.530132 0.021303 BFGS: 60 10:35:51 -160.530174 0.021932 BFGS: 61 10:35:51 -160.530275 0.022374 BFGS: 62 10:35:51 -160.530493 0.030666 BFGS: 63 10:35:51 -160.530852 0.036501 BFGS: 64 10:35:51 -160.531202 0.027042 BFGS: 65 10:35:51 -160.531350 0.009685 BFGS: 66 10:35:51 -160.531371 0.001090 BFGS: 67 10:35:51 -160.531372 0.000826 BFGS: 68 10:35:52 -160.531372 0.000815 BFGS: 69 10:35:52 -160.531372 0.000798 BFGS: 70 10:35:52 -160.531372 0.000765 BFGS: 71 10:35:52 -160.531373 0.000763 BFGS: 72 10:35:52 -160.531373 0.000776 BFGS: 73 10:35:52 -160.531374 0.000872 BFGS: 74 10:35:52 -160.531375 0.000592 BFGS: 75 10:35:52 -160.531375 0.000171 BFGS: 76 10:35:52 -160.531375 0.000023 BFGS: 77 10:35:52 -160.531375 0.000003 BFGS: 78 10:35:52 -160.531375 0.000002 BFGS: 79 10:35:53 -160.531375 0.000001 BFGS: 80 10:35:53 -160.531375 0.000000 BFGS: 81 10:35:53 -160.531375 0.000000 Minimization converged after 81 steps. Maximum force component: 1.9027505682167596e-09 eV/Angstrom Maximum stress component: 2.8585884126354657e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.05665822 0.02780842 0.77855728] [0.05665822 0.97219158 0.27855728] [0.55665822 0.52780842 0.77855728] [0.55665822 0.47219158 0.27855728] [0.29254315 0.80311536 0.68418439] [0.29254315 0.19688464 0.18418439] [0.79254315 0.30311536 0.68418439] [0.79254315 0.69688464 0.18418439] [0.48819166 0.07912356 0.71266861] [0.48819166 0.92087644 0.21266861] [0.98819166 0.57912356 0.71266861] [0.98819166 0.42087644 0.21266861] [0.62817531 0.9265644 0.97828796] [0.62817531 0.0734356 0.47828796] [0.12817531 0.4265644 0.97828796] [0.12817531 0.5734356 0.47828796] [0.36178256 0.95721155 0.79110215] [0.36178256 0.04278845 0.29110215] [0.86178256 0.45721155 0.79110215] [0.86178256 0.54278845 0.29110215] [0.24154911 0.62057559 0.66519959] [0.24154911 0.37942441 0.16519959] [0.74154911 0.12057559 0.66519959] [0.74154911 0.87942441 0.16519959]] cellpar = Cell([[5.1585519356323255, 5.440081020301376e-19, -0.006682943526571693], [9.596449211195311e-19, 8.879468329561496, 4.059560504594867e-18], [-4.93117189595892, 3.376078866799894e-18, 8.287646824122303]]) forces = [[ 9.52003136e-10 -1.17978219e-10 -3.45381959e-10] [ 9.52003136e-10 1.17978219e-10 -3.45381959e-10] [ 9.52003136e-10 -1.17978219e-10 -3.45381959e-10] [ 9.52003136e-10 1.17978219e-10 -3.45381959e-10] [ 3.33139797e-10 1.53507100e-09 5.05396627e-11] [ 3.33139797e-10 -1.53507100e-09 5.05396627e-11] [ 3.33139797e-10 1.53507100e-09 5.05396627e-11] [ 3.33139797e-10 -1.53507100e-09 5.05396627e-11] [ 1.90275057e-09 2.15315252e-10 -6.48879863e-10] [ 1.90275057e-09 -2.15315252e-10 -6.48879863e-10] [ 1.90275057e-09 2.15315252e-10 -6.48879863e-10] [ 1.90275057e-09 -2.15315252e-10 -6.48879863e-10] [-6.17043507e-10 -9.93554093e-11 -9.01541095e-10] [-6.17043507e-10 9.93554093e-11 -9.01541095e-10] [-6.17043507e-10 -9.93554093e-11 -9.01541095e-10] [-6.17043507e-10 9.93554093e-11 -9.01541095e-10] [-1.57841642e-09 -1.17680748e-09 1.58270985e-09] [-1.57841642e-09 1.17680748e-09 1.58270985e-09] [-1.57841642e-09 -1.17680748e-09 1.58270985e-09] [-1.57841642e-09 1.17680748e-09 1.58270985e-09] [-9.92433438e-10 -8.19525989e-10 2.62554936e-10] [-9.92433438e-10 8.19525989e-10 2.62554936e-10] [-9.92433438e-10 -8.19525989e-10 2.62554936e-10] [-9.92433438e-10 8.19525989e-10 2.62554936e-10]] stress = [-3.84981298e-12 4.23493981e-12 2.85858841e-11 -9.38791187e-28 2.09425406e-12 1.50240352e-30] energy per atom = -6.688807286091709 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 10:36:14 -155.619825 4.046287 BFGS: 1 10:36:14 -156.695053 1.399439 BFGS: 2 10:36:14 -156.954462 1.488412 BFGS: 3 10:36:14 -157.128411 1.442410 BFGS: 4 10:36:15 -157.299620 1.322372 BFGS: 5 10:36:15 -157.431103 1.210352 BFGS: 6 10:36:15 -157.526391 1.100917 BFGS: 7 10:36:15 -157.594911 1.008804 BFGS: 8 10:36:15 -157.646312 0.923701 BFGS: 9 10:36:15 -157.688805 0.848286 BFGS: 10 10:36:15 -157.727581 0.778315 BFGS: 11 10:36:15 -157.765390 0.712285 BFGS: 12 10:36:15 -157.803254 0.649250 BFGS: 13 10:36:15 -157.841369 0.587942 BFGS: 14 10:36:15 -157.879518 0.528403 BFGS: 15 10:36:15 -157.917322 0.469928 BFGS: 16 10:36:15 -157.954328 0.420872 BFGS: 17 10:36:15 -157.989778 0.400979 BFGS: 18 10:36:15 -158.023025 0.372368 BFGS: 19 10:36:15 -158.053517 0.336334 BFGS: 20 10:36:15 -158.080763 0.293646 BFGS: 21 10:36:16 -158.104341 0.245150 BFGS: 22 10:36:16 -158.123914 0.191318 BFGS: 23 10:36:16 -158.139258 0.161341 BFGS: 24 10:36:16 -158.150378 0.173315 BFGS: 25 10:36:16 -158.157885 0.176503 BFGS: 26 10:36:16 -158.162782 0.167347 BFGS: 27 10:36:16 -158.175893 0.192642 BFGS: 28 10:36:16 -158.186505 0.203824 BFGS: 29 10:36:16 -158.196396 0.204249 BFGS: 30 10:36:16 -158.204614 0.199811 BFGS: 31 10:36:16 -158.213823 0.196510 BFGS: 32 10:36:16 -158.222623 0.200261 BFGS: 33 10:36:16 -158.229902 0.208121 BFGS: 34 10:36:16 -158.236688 0.214822 BFGS: 35 10:36:16 -158.245230 0.214934 BFGS: 36 10:36:17 -158.253997 0.207327 BFGS: 37 10:36:17 -158.262178 0.193507 BFGS: 38 10:36:17 -158.269201 0.179311 BFGS: 39 10:36:17 -158.275257 0.166910 BFGS: 40 10:36:17 -158.281204 0.159085 BFGS: 41 10:36:17 -158.287412 0.154025 BFGS: 42 10:36:17 -158.293977 0.153058 BFGS: 43 10:36:17 -158.300750 0.153252 BFGS: 44 10:36:17 -158.307644 0.150412 BFGS: 45 10:36:17 -158.314516 0.147280 BFGS: 46 10:36:17 -158.321304 0.146080 BFGS: 47 10:36:17 -158.327934 0.144516 BFGS: 48 10:36:17 -158.334396 0.142565 BFGS: 49 10:36:17 -158.340678 0.140133 BFGS: 50 10:36:17 -158.346803 0.137243 BFGS: 51 10:36:18 -158.352794 0.133888 BFGS: 52 10:36:18 -158.358690 0.130113 BFGS: 53 10:36:18 -158.364520 0.142699 BFGS: 54 10:36:18 -158.370322 0.157265 BFGS: 55 10:36:18 -158.376120 0.169776 BFGS: 56 10:36:18 -158.381938 0.180203 BFGS: 57 10:36:18 -158.387788 0.188573 BFGS: 58 10:36:18 -158.393679 0.194944 BFGS: 59 10:36:18 -158.399613 0.199410 BFGS: 60 10:36:18 -158.405589 0.202082 BFGS: 61 10:36:18 -158.411599 0.203086 BFGS: 62 10:36:18 -158.417637 0.202554 BFGS: 63 10:36:18 -158.423692 0.200619 BFGS: 64 10:36:18 -158.429754 0.197410 BFGS: 65 10:36:18 -158.435812 0.193055 BFGS: 66 10:36:19 -158.441853 0.187668 BFGS: 67 10:36:19 -158.447867 0.181363 BFGS: 68 10:36:19 -158.453842 0.174241 BFGS: 69 10:36:19 -158.459768 0.166397 BFGS: 70 10:36:19 -158.465633 0.157916 BFGS: 71 10:36:19 -158.471427 0.148881 BFGS: 72 10:36:19 -158.477140 0.146976 BFGS: 73 10:36:19 -158.482762 0.149700 BFGS: 74 10:36:19 -158.488283 0.151662 BFGS: 75 10:36:19 -158.493694 0.152868 BFGS: 76 10:36:19 -158.498984 0.153315 BFGS: 77 10:36:19 -158.504145 0.153011 BFGS: 78 10:36:19 -158.509168 0.151955 BFGS: 79 10:36:19 -158.514043 0.150154 BFGS: 80 10:36:20 -158.518764 0.147609 BFGS: 81 10:36:20 -158.523322 0.144323 BFGS: 82 10:36:20 -158.527710 0.140296 BFGS: 83 10:36:20 -158.531921 0.135531 BFGS: 84 10:36:20 -158.535950 0.130024 BFGS: 85 10:36:20 -158.539791 0.123777 BFGS: 86 10:36:20 -158.543442 0.116788 BFGS: 87 10:36:20 -158.546900 0.109061 BFGS: 88 10:36:20 -158.550167 0.100605 BFGS: 89 10:36:20 -158.553246 0.102569 BFGS: 90 10:36:20 -158.556146 0.105428 BFGS: 91 10:36:20 -158.558882 0.107630 BFGS: 92 10:36:20 -158.561481 0.109002 BFGS: 93 10:36:20 -158.524711 1.734554 BFGS: 94 10:36:21 -158.565873 0.145461 BFGS: 95 10:36:21 -158.568092 0.142257 BFGS: 96 10:36:21 -158.570673 0.091644 BFGS: 97 10:36:21 -158.574377 0.098964 BFGS: 98 10:36:21 -158.577370 0.113331 BFGS: 99 10:36:21 -158.579793 0.074584 BFGS: 100 10:36:21 -158.580940 0.060634 BFGS: 101 10:36:21 -158.581658 0.050875 BFGS: 102 10:36:21 -158.582181 0.042563 BFGS: 103 10:36:21 -158.582570 0.038415 BFGS: 104 10:36:21 -158.582918 0.037821 BFGS: 105 10:36:21 -158.583318 0.040252 BFGS: 106 10:36:21 -158.583906 0.044565 BFGS: 107 10:36:21 -158.584760 0.050598 BFGS: 108 10:36:21 -158.585794 0.048883 BFGS: 109 10:36:22 -158.586787 0.049293 BFGS: 110 10:36:22 -158.587633 0.053365 BFGS: 111 10:36:22 -158.588417 0.056723 BFGS: 112 10:36:22 -158.589248 0.054129 BFGS: 113 10:36:22 -158.590047 0.044279 BFGS: 114 10:36:22 -158.590649 0.034198 BFGS: 115 10:36:22 -158.591059 0.028470 BFGS: 116 10:36:22 -158.591389 0.026782 BFGS: 117 10:36:22 -158.591666 0.024122 BFGS: 118 10:36:22 -158.591842 0.022247 BFGS: 119 10:36:22 -158.591924 0.021658 BFGS: 120 10:36:22 -158.591969 0.019624 BFGS: 121 10:36:22 -158.592017 0.017712 BFGS: 122 10:36:22 -158.592090 0.017068 BFGS: 123 10:36:23 -158.592206 0.021308 BFGS: 124 10:36:23 -158.592366 0.045212 BFGS: 125 10:36:23 -158.592572 0.042300 BFGS: 126 10:36:23 -158.592887 0.041040 BFGS: 127 10:36:23 -158.594028 0.040952 BFGS: 128 10:36:23 -158.594889 0.042517 BFGS: 129 10:36:23 -158.595669 0.042982 BFGS: 130 10:36:23 -158.596420 0.044056 BFGS: 131 10:36:23 -158.597153 0.041172 BFGS: 132 10:36:23 -158.597838 0.034501 BFGS: 133 10:36:23 -158.598424 0.025845 BFGS: 134 10:36:23 -158.598831 0.023123 BFGS: 135 10:36:23 -158.598942 0.018523 BFGS: 136 10:36:23 -158.598982 0.014024 BFGS: 137 10:36:23 -158.599002 0.011165 BFGS: 138 10:36:24 -158.599007 0.010664 BFGS: 139 10:36:24 -158.599014 0.009680 BFGS: 140 10:36:24 -158.599029 0.008404 BFGS: 141 10:36:24 -158.599061 0.010107 BFGS: 142 10:36:24 -158.599133 0.015990 BFGS: 143 10:36:24 -158.599290 0.022802 BFGS: 144 10:36:24 -158.599576 0.027131 BFGS: 145 10:36:24 -158.599883 0.023459 BFGS: 146 10:36:24 -158.600145 0.010927 BFGS: 147 10:36:24 -158.600208 0.002176 BFGS: 148 10:36:24 -158.600215 0.000653 BFGS: 149 10:36:24 -158.600215 0.000249 BFGS: 150 10:36:24 -158.600215 0.000065 BFGS: 151 10:36:24 -158.600215 0.000008 BFGS: 152 10:36:25 -158.600215 0.000002 BFGS: 153 10:36:25 -158.600215 0.000001 BFGS: 154 10:36:25 -158.600215 0.000000 BFGS: 155 10:36:25 -158.600215 0.000000 BFGS: 156 10:36:25 -158.600215 0.000000 BFGS: 157 10:36:25 -158.600215 0.000000 BFGS: 158 10:36:25 -158.600215 0.000000 Minimization converged after 158 steps. Maximum force component: 6.5082211096051365e-09 eV/Angstrom Maximum stress component: 6.829218122479194e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.98569408e-01 9.44246828e-01 9.58255000e-01] [1.98569408e-01 5.57531719e-02 4.58255000e-01] [6.98569408e-01 4.44246828e-01 9.58255000e-01] [6.98569408e-01 5.55753172e-01 4.58255000e-01] [8.79875078e-01 1.00000000e+00 7.08255000e-01] [8.79875078e-01 2.07194203e-11 2.08255000e-01] [3.79875078e-01 5.00000000e-01 7.08255000e-01] [3.79875078e-01 5.00000000e-01 2.08255000e-01] [5.45625242e-01 1.00000000e+00 2.08255000e-01] [5.45625242e-01 5.35218536e-11 7.08255000e-01] [4.56252423e-02 5.00000000e-01 2.08255000e-01] [4.56252423e-02 5.00000000e-01 7.08255000e-01] [5.38607300e-01 2.58991673e-01 4.58255000e-01] [5.38607300e-01 7.41008327e-01 9.58255000e-01] [3.86073000e-02 7.58991673e-01 4.58255000e-01] [3.86073000e-02 2.41008327e-01 9.58255000e-01] [4.78602736e-01 4.44671864e-01 4.58255000e-01] [4.78602736e-01 5.55328136e-01 9.58255000e-01] [9.78602736e-01 9.44671864e-01 4.58255000e-01] [9.78602736e-01 5.53281359e-02 9.58255000e-01] [4.63580226e-01 7.55536904e-02 4.58255000e-01] [4.63580226e-01 9.24446310e-01 9.58255000e-01] [9.63580226e-01 5.75553690e-01 4.58255000e-01] [9.63580226e-01 4.24446310e-01 9.58255000e-01]] cellpar = Cell([[6.142006664505391, 2.4974509870764258e-18, -0.498626742359421], [2.7744295701842424e-18, 8.572083547692502, 8.523678125695744e-18], [0.46396106998914466, 5.908172152967194e-18, 5.715000320539866]]) forces = [[-4.67688597e-09 4.16425505e-10 5.71927717e-10] [-4.67688597e-09 -4.16425505e-10 5.71927717e-10] [-4.67688597e-09 4.16425505e-10 5.71927717e-10] [-4.67688597e-09 -4.16425505e-10 5.71927717e-10] [ 6.50822111e-09 1.47741525e-09 2.87121678e-09] [ 6.50822111e-09 -1.47741525e-09 2.87121678e-09] [ 6.50822111e-09 1.47741525e-09 2.87121678e-09] [ 6.50822111e-09 -1.47741525e-09 2.87121678e-09] [-2.35465369e-10 1.72631675e-09 3.25451137e-09] [-2.35465369e-10 -1.72631675e-09 3.25451137e-09] [-2.35465369e-10 1.72631675e-09 3.25451137e-09] [-2.35465369e-10 -1.72631675e-09 3.25451137e-09] [ 8.85415151e-10 7.95458893e-10 3.71476005e-10] [ 8.85415151e-10 -7.95458893e-10 3.71476005e-10] [ 8.85415151e-10 7.95458893e-10 3.71476005e-10] [ 8.85415151e-10 -7.95458893e-10 3.71476005e-10] [-5.83688127e-09 -2.61175779e-09 -3.50404557e-09] [-5.83688127e-09 2.61175779e-09 -3.50404557e-09] [-5.83688127e-09 -2.61175779e-09 -3.50404557e-09] [-5.83688127e-09 2.61175779e-09 -3.50404557e-09] [ 3.35559840e-09 1.76127962e-09 -3.56508815e-09] [ 3.35559840e-09 -1.76127962e-09 -3.56508815e-09] [ 3.35559840e-09 1.76127962e-09 -3.56508815e-09] [ 3.35559840e-09 -1.76127962e-09 -3.56508815e-09]] stress = [-4.26232112e-11 2.03622878e-11 -6.82921812e-11 1.01497554e-26 -1.17497866e-11 1.77227143e-27] energy per atom = -6.60834228556893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_9_4a_2a, while relaxed is A2B_oC24_40_2a2b_2b. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.