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 11:56:23 -159.651069 0.7221 BFGS: 1 11:56:24 -159.727074 0.5650 BFGS: 2 11:56:24 -159.820868 0.4579 BFGS: 3 11:56:24 -159.876674 0.5523 BFGS: 4 11:56:24 -159.921468 0.3347 BFGS: 5 11:56:24 -159.954903 0.3334 BFGS: 6 11:56:24 -160.001908 0.3925 BFGS: 7 11:56:24 -160.068231 0.5690 BFGS: 8 11:56:24 -160.132963 0.6142 BFGS: 9 11:56:24 -160.198232 0.4347 BFGS: 10 11:56:24 -160.247761 0.4330 BFGS: 11 11:56:24 -160.284966 0.3907 BFGS: 12 11:56:24 -160.348315 0.5287 BFGS: 13 11:56:24 -160.395232 0.4485 BFGS: 14 11:56:24 -160.414478 0.2248 BFGS: 15 11:56:24 -160.427043 0.1845 BFGS: 16 11:56:24 -160.434340 0.1800 BFGS: 17 11:56:24 -160.440382 0.1810 BFGS: 18 11:56:24 -160.444329 0.1701 BFGS: 19 11:56:24 -160.447306 0.1860 BFGS: 20 11:56:24 -160.450722 0.1891 BFGS: 21 11:56:24 -160.453962 0.1745 BFGS: 22 11:56:24 -160.456975 0.1452 BFGS: 23 11:56:24 -160.459064 0.1195 BFGS: 24 11:56:24 -160.461407 0.1132 BFGS: 25 11:56:24 -160.465065 0.1287 BFGS: 26 11:56:24 -160.470111 0.1383 BFGS: 27 11:56:24 -160.474858 0.1279 BFGS: 28 11:56:24 -160.478788 0.0877 BFGS: 29 11:56:24 -160.480731 0.0774 BFGS: 30 11:56:24 -160.481613 0.0845 BFGS: 31 11:56:24 -160.483032 0.0879 BFGS: 32 11:56:24 -160.484279 0.0817 BFGS: 33 11:56:24 -160.485552 0.0690 BFGS: 34 11:56:24 -160.486749 0.0706 BFGS: 35 11:56:24 -160.488623 0.0842 BFGS: 36 11:56:24 -160.491990 0.1034 BFGS: 37 11:56:24 -160.496244 0.0903 BFGS: 38 11:56:24 -160.500681 0.0735 BFGS: 39 11:56:24 -160.503652 0.0953 BFGS: 40 11:56:24 -160.505327 0.1026 BFGS: 41 11:56:24 -160.507201 0.1024 BFGS: 42 11:56:24 -160.510249 0.0945 BFGS: 43 11:56:24 -160.515267 0.0754 BFGS: 44 11:56:24 -160.519022 0.0770 BFGS: 45 11:56:24 -160.520966 0.0619 BFGS: 46 11:56:24 -160.521947 0.0384 BFGS: 47 11:56:24 -160.522362 0.0457 BFGS: 48 11:56:24 -160.522541 0.0470 BFGS: 49 11:56:24 -160.522839 0.0481 BFGS: 50 11:56:24 -160.523192 0.0454 BFGS: 51 11:56:24 -160.523994 0.0629 BFGS: 52 11:56:24 -160.524948 0.0633 BFGS: 53 11:56:24 -160.526406 0.0572 BFGS: 54 11:56:24 -160.528032 0.0557 BFGS: 55 11:56:24 -160.529338 0.0340 BFGS: 56 11:56:24 -160.529977 0.0263 BFGS: 57 11:56:24 -160.530090 0.0204 BFGS: 58 11:56:24 -160.530113 0.0207 BFGS: 59 11:56:24 -160.530132 0.0213 BFGS: 60 11:56:24 -160.530174 0.0219 BFGS: 61 11:56:24 -160.530275 0.0224 BFGS: 62 11:56:24 -160.530493 0.0307 BFGS: 63 11:56:24 -160.530852 0.0365 BFGS: 64 11:56:24 -160.531202 0.0270 BFGS: 65 11:56:24 -160.531350 0.0097 BFGS: 66 11:56:24 -160.531371 0.0011 BFGS: 67 11:56:24 -160.531372 0.0008 BFGS: 68 11:56:24 -160.531372 0.0008 BFGS: 69 11:56:25 -160.531372 0.0008 BFGS: 70 11:56:25 -160.531372 0.0008 BFGS: 71 11:56:25 -160.531373 0.0008 BFGS: 72 11:56:25 -160.531373 0.0008 BFGS: 73 11:56:25 -160.531374 0.0009 BFGS: 74 11:56:25 -160.531375 0.0006 BFGS: 75 11:56:25 -160.531375 0.0002 BFGS: 76 11:56:25 -160.531375 0.0000 BFGS: 77 11:56:25 -160.531375 0.0000 BFGS: 78 11:56:25 -160.531375 0.0000 BFGS: 79 11:56:25 -160.531375 0.0000 BFGS: 80 11:56:25 -160.531375 0.0000 BFGS: 81 11:56:25 -160.531375 0.0000 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 11:56:28 -155.619825 4.0463 BFGS: 1 11:56:28 -156.695053 1.3994 BFGS: 2 11:56:28 -156.954462 1.4884 BFGS: 3 11:56:28 -157.128411 1.4424 BFGS: 4 11:56:29 -157.299620 1.3224 BFGS: 5 11:56:29 -157.431103 1.2104 BFGS: 6 11:56:29 -157.526391 1.1009 BFGS: 7 11:56:29 -157.594911 1.0088 BFGS: 8 11:56:29 -157.646312 0.9237 BFGS: 9 11:56:29 -157.688805 0.8483 BFGS: 10 11:56:29 -157.727581 0.7783 BFGS: 11 11:56:29 -157.765390 0.7123 BFGS: 12 11:56:29 -157.803254 0.6492 BFGS: 13 11:56:29 -157.841369 0.5879 BFGS: 14 11:56:29 -157.879518 0.5284 BFGS: 15 11:56:29 -157.917322 0.4699 BFGS: 16 11:56:29 -157.954328 0.4209 BFGS: 17 11:56:29 -157.989778 0.4010 BFGS: 18 11:56:29 -158.023025 0.3724 BFGS: 19 11:56:29 -158.053517 0.3363 BFGS: 20 11:56:29 -158.080763 0.2936 BFGS: 21 11:56:29 -158.104341 0.2452 BFGS: 22 11:56:29 -158.123914 0.1913 BFGS: 23 11:56:29 -158.139258 0.1613 BFGS: 24 11:56:29 -158.150378 0.1733 BFGS: 25 11:56:29 -158.157885 0.1765 BFGS: 26 11:56:29 -158.162782 0.1673 BFGS: 27 11:56:29 -158.175893 0.1926 BFGS: 28 11:56:29 -158.186505 0.2038 BFGS: 29 11:56:30 -158.196396 0.2042 BFGS: 30 11:56:30 -158.204614 0.1998 BFGS: 31 11:56:30 -158.213823 0.1965 BFGS: 32 11:56:30 -158.222623 0.2003 BFGS: 33 11:56:30 -158.229902 0.2081 BFGS: 34 11:56:30 -158.236688 0.2148 BFGS: 35 11:56:30 -158.245230 0.2149 BFGS: 36 11:56:30 -158.253997 0.2073 BFGS: 37 11:56:30 -158.262178 0.1935 BFGS: 38 11:56:30 -158.269201 0.1793 BFGS: 39 11:56:30 -158.275257 0.1669 BFGS: 40 11:56:30 -158.281204 0.1591 BFGS: 41 11:56:30 -158.287412 0.1540 BFGS: 42 11:56:30 -158.293977 0.1531 BFGS: 43 11:56:30 -158.300750 0.1533 BFGS: 44 11:56:30 -158.307644 0.1504 BFGS: 45 11:56:30 -158.314516 0.1473 BFGS: 46 11:56:30 -158.321304 0.1461 BFGS: 47 11:56:30 -158.327934 0.1445 BFGS: 48 11:56:30 -158.334396 0.1426 BFGS: 49 11:56:30 -158.340678 0.1401 BFGS: 50 11:56:30 -158.346803 0.1372 BFGS: 51 11:56:30 -158.352794 0.1339 BFGS: 52 11:56:30 -158.358690 0.1301 BFGS: 53 11:56:30 -158.364520 0.1427 BFGS: 54 11:56:30 -158.370322 0.1573 BFGS: 55 11:56:30 -158.376120 0.1698 BFGS: 56 11:56:30 -158.381938 0.1802 BFGS: 57 11:56:30 -158.387788 0.1886 BFGS: 58 11:56:30 -158.393679 0.1949 BFGS: 59 11:56:30 -158.399613 0.1994 BFGS: 60 11:56:30 -158.405589 0.2021 BFGS: 61 11:56:30 -158.411599 0.2031 BFGS: 62 11:56:30 -158.417637 0.2026 BFGS: 63 11:56:30 -158.423692 0.2006 BFGS: 64 11:56:30 -158.429754 0.1974 BFGS: 65 11:56:30 -158.435812 0.1931 BFGS: 66 11:56:30 -158.441853 0.1877 BFGS: 67 11:56:30 -158.447867 0.1814 BFGS: 68 11:56:30 -158.453842 0.1742 BFGS: 69 11:56:30 -158.459768 0.1664 BFGS: 70 11:56:30 -158.465633 0.1579 BFGS: 71 11:56:30 -158.471427 0.1489 BFGS: 72 11:56:30 -158.477140 0.1470 BFGS: 73 11:56:31 -158.482762 0.1497 BFGS: 74 11:56:31 -158.488283 0.1517 BFGS: 75 11:56:31 -158.493694 0.1529 BFGS: 76 11:56:31 -158.498984 0.1533 BFGS: 77 11:56:31 -158.504145 0.1530 BFGS: 78 11:56:31 -158.509168 0.1520 BFGS: 79 11:56:31 -158.514043 0.1502 BFGS: 80 11:56:31 -158.518764 0.1476 BFGS: 81 11:56:31 -158.523322 0.1443 BFGS: 82 11:56:31 -158.527710 0.1403 BFGS: 83 11:56:31 -158.531921 0.1355 BFGS: 84 11:56:31 -158.535950 0.1300 BFGS: 85 11:56:31 -158.539791 0.1238 BFGS: 86 11:56:31 -158.543442 0.1168 BFGS: 87 11:56:31 -158.546900 0.1091 BFGS: 88 11:56:31 -158.550167 0.1006 BFGS: 89 11:56:31 -158.553246 0.1026 BFGS: 90 11:56:31 -158.556146 0.1054 BFGS: 91 11:56:31 -158.558882 0.1076 BFGS: 92 11:56:31 -158.561481 0.1090 BFGS: 93 11:56:31 -158.524711 1.7346 BFGS: 94 11:56:31 -158.565873 0.1455 BFGS: 95 11:56:31 -158.568092 0.1423 BFGS: 96 11:56:31 -158.570673 0.0916 BFGS: 97 11:56:31 -158.574377 0.0990 BFGS: 98 11:56:32 -158.577370 0.1133 BFGS: 99 11:56:32 -158.579793 0.0746 BFGS: 100 11:56:32 -158.580940 0.0606 BFGS: 101 11:56:32 -158.581658 0.0509 BFGS: 102 11:56:32 -158.582181 0.0426 BFGS: 103 11:56:32 -158.582570 0.0384 BFGS: 104 11:56:32 -158.582918 0.0378 BFGS: 105 11:56:32 -158.583318 0.0403 BFGS: 106 11:56:32 -158.583906 0.0446 BFGS: 107 11:56:32 -158.584760 0.0506 BFGS: 108 11:56:32 -158.585794 0.0489 BFGS: 109 11:56:32 -158.586787 0.0493 BFGS: 110 11:56:32 -158.587633 0.0534 BFGS: 111 11:56:32 -158.588417 0.0567 BFGS: 112 11:56:32 -158.589248 0.0541 BFGS: 113 11:56:32 -158.590047 0.0443 BFGS: 114 11:56:33 -158.590649 0.0342 BFGS: 115 11:56:33 -158.591059 0.0285 BFGS: 116 11:56:33 -158.591389 0.0268 BFGS: 117 11:56:33 -158.591666 0.0241 BFGS: 118 11:56:33 -158.591842 0.0222 BFGS: 119 11:56:33 -158.591924 0.0217 BFGS: 120 11:56:33 -158.591969 0.0196 BFGS: 121 11:56:33 -158.592017 0.0177 BFGS: 122 11:56:33 -158.592090 0.0171 BFGS: 123 11:56:33 -158.592206 0.0213 BFGS: 124 11:56:33 -158.592366 0.0452 BFGS: 125 11:56:33 -158.592572 0.0423 BFGS: 126 11:56:33 -158.592887 0.0410 BFGS: 127 11:56:33 -158.594028 0.0410 BFGS: 128 11:56:33 -158.594889 0.0425 BFGS: 129 11:56:33 -158.595669 0.0430 BFGS: 130 11:56:34 -158.596420 0.0441 BFGS: 131 11:56:34 -158.597153 0.0412 BFGS: 132 11:56:34 -158.597838 0.0345 BFGS: 133 11:56:34 -158.598424 0.0258 BFGS: 134 11:56:34 -158.598831 0.0231 BFGS: 135 11:56:34 -158.598942 0.0185 BFGS: 136 11:56:34 -158.598982 0.0140 BFGS: 137 11:56:34 -158.599002 0.0112 BFGS: 138 11:56:34 -158.599007 0.0107 BFGS: 139 11:56:34 -158.599014 0.0097 BFGS: 140 11:56:34 -158.599029 0.0084 BFGS: 141 11:56:34 -158.599061 0.0101 BFGS: 142 11:56:34 -158.599133 0.0160 BFGS: 143 11:56:34 -158.599290 0.0228 BFGS: 144 11:56:34 -158.599576 0.0271 BFGS: 145 11:56:34 -158.599883 0.0235 BFGS: 146 11:56:34 -158.600145 0.0109 BFGS: 147 11:56:34 -158.600208 0.0022 BFGS: 148 11:56:34 -158.600215 0.0007 BFGS: 149 11:56:34 -158.600215 0.0002 BFGS: 150 11:56:34 -158.600215 0.0001 BFGS: 151 11:56:34 -158.600215 0.0000 BFGS: 152 11:56:34 -158.600215 0.0000 BFGS: 153 11:56:34 -158.600215 0.0000 BFGS: 154 11:56:34 -158.600215 0.0000 BFGS: 155 11:56:34 -158.600215 0.0000 BFGS: 156 11:56:34 -158.600215 0.0000 BFGS: 157 11:56:34 -158.600215 0.0000 BFGS: 158 11:56:34 -158.600215 0.0000 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.