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: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 15:47:51 -156.520659 1.026991 BFGS: 1 15:47:52 -156.527036 1.105918 BFGS: 2 15:47:52 -156.567556 0.454826 BFGS: 3 15:47:52 -156.583794 0.476631 BFGS: 4 15:47:52 -156.602592 0.375739 BFGS: 5 15:47:53 -156.646771 0.249988 BFGS: 6 15:47:54 -156.665460 0.300159 BFGS: 7 15:47:54 -156.696491 0.330627 BFGS: 8 15:47:55 -156.729361 0.393163 BFGS: 9 15:47:56 -156.764138 0.454810 BFGS: 10 15:47:56 -156.799776 0.517413 BFGS: 11 15:47:57 -156.837006 0.578779 BFGS: 12 15:47:57 -156.877381 0.582955 BFGS: 13 15:47:58 -156.917243 0.554595 BFGS: 14 15:47:58 -156.958432 0.504375 BFGS: 15 15:47:58 -156.997514 0.526957 BFGS: 16 15:47:58 -157.035992 0.639777 BFGS: 17 15:47:59 -157.073039 0.745195 BFGS: 18 15:47:59 -157.112106 0.756743 BFGS: 19 15:47:59 -157.153870 1.029372 BFGS: 20 15:48:00 -157.195672 1.031009 BFGS: 21 15:48:00 -157.236305 0.762457 BFGS: 22 15:48:00 -157.223569 3.341954 BFGS: 23 15:48:01 -157.240405 0.802149 BFGS: 24 15:48:01 -157.266633 1.543962 BFGS: 25 15:48:01 -157.288121 0.397499 BFGS: 26 15:48:02 -157.296480 0.298234 BFGS: 27 15:48:02 -157.303052 0.397597 BFGS: 28 15:48:02 -157.310032 0.170543 BFGS: 29 15:48:02 -157.318310 0.149141 BFGS: 30 15:48:03 -157.327141 0.206686 BFGS: 31 15:48:03 -157.332142 0.189994 BFGS: 32 15:48:03 -157.334714 0.106956 BFGS: 33 15:48:03 -157.338286 0.099326 BFGS: 34 15:48:03 -157.340128 0.100290 BFGS: 35 15:48:04 -157.342907 0.081948 BFGS: 36 15:48:04 -157.344224 0.085190 BFGS: 37 15:48:04 -157.346082 0.092288 BFGS: 38 15:48:05 -157.348529 0.102412 BFGS: 39 15:48:05 -157.351432 0.096878 BFGS: 40 15:48:05 -157.353386 0.084082 BFGS: 41 15:48:06 -157.354645 0.082500 BFGS: 42 15:48:06 -157.356449 0.057314 BFGS: 43 15:48:06 -157.357453 0.238413 BFGS: 44 15:48:07 -157.361373 0.146152 BFGS: 45 15:48:07 -157.367637 0.116852 BFGS: 46 15:48:07 -157.373309 0.116636 BFGS: 47 15:48:08 -157.379022 0.130581 BFGS: 48 15:48:08 -157.384831 0.156555 BFGS: 49 15:48:09 -157.390490 0.142010 BFGS: 50 15:48:09 -157.395608 0.141682 BFGS: 51 15:48:09 -157.400274 0.141900 BFGS: 52 15:48:09 -157.404406 0.140785 BFGS: 53 15:48:09 -157.407833 0.135978 BFGS: 54 15:48:09 -157.410438 0.124701 BFGS: 55 15:48:09 -157.412172 0.117448 BFGS: 56 15:48:09 -157.413665 0.117703 BFGS: 57 15:48:09 -157.416264 0.100869 BFGS: 58 15:48:09 -157.417849 0.108035 BFGS: 59 15:48:09 -157.419770 0.114610 BFGS: 60 15:48:09 -157.422363 0.116767 BFGS: 61 15:48:09 -157.426728 0.141015 BFGS: 62 15:48:09 -157.431658 0.140285 BFGS: 63 15:48:09 -157.435469 0.118778 BFGS: 64 15:48:10 -157.438771 0.099879 BFGS: 65 15:48:10 -157.441474 0.160429 BFGS: 66 15:48:10 -157.443534 0.172394 BFGS: 67 15:48:10 -157.445014 0.136626 BFGS: 68 15:48:10 -157.445881 0.047962 BFGS: 69 15:48:10 -157.445877 0.059592 BFGS: 70 15:48:10 -157.446013 0.036895 BFGS: 71 15:48:10 -157.446102 0.037275 BFGS: 72 15:48:10 -157.446315 0.038404 BFGS: 73 15:48:10 -157.446390 0.037875 BFGS: 74 15:48:10 -157.446411 0.036675 BFGS: 75 15:48:10 -157.446379 0.035411 BFGS: 76 15:48:10 -157.446326 0.034024 BFGS: 77 15:48:10 -157.446276 0.032493 BFGS: 78 15:48:10 -157.446224 0.030472 BFGS: 79 15:48:10 -157.446194 0.028567 BFGS: 80 15:48:10 -157.446192 0.027219 BFGS: 81 15:48:10 -157.446206 0.026240 BFGS: 82 15:48:10 -157.446236 0.025040 BFGS: 83 15:48:10 -157.446292 0.025989 BFGS: 84 15:48:10 -157.446381 0.028197 BFGS: 85 15:48:10 -157.446479 0.024973 BFGS: 86 15:48:10 -157.446529 0.021921 BFGS: 87 15:48:11 -157.446539 0.023640 BFGS: 88 15:48:11 -157.446541 0.024326 BFGS: 89 15:48:11 -157.446543 0.024737 BFGS: 90 15:48:11 -157.446547 0.025249 BFGS: 91 15:48:12 -157.446554 0.025831 BFGS: 92 15:48:12 -157.446568 0.026863 BFGS: 93 15:48:12 -157.446596 0.028326 BFGS: 94 15:48:13 -157.446647 0.030191 BFGS: 95 15:48:13 -157.446723 0.031463 BFGS: 96 15:48:13 -157.446792 0.030343 BFGS: 97 15:48:14 -157.446811 0.027149 BFGS: 98 15:48:14 -157.446802 0.025043 BFGS: 99 15:48:15 -157.446798 0.024476 BFGS: 100 15:48:16 -157.446796 0.024065 BFGS: 101 15:48:16 -157.446794 0.023348 BFGS: 102 15:48:17 -157.446796 0.022203 BFGS: 103 15:48:18 -157.446816 0.020236 BFGS: 104 15:48:19 -157.446885 0.024801 BFGS: 105 15:48:19 -157.447059 0.034685 BFGS: 106 15:48:20 -157.447260 0.038293 BFGS: 107 15:48:21 -157.447486 0.038278 BFGS: 108 15:48:21 -157.447721 0.035744 BFGS: 109 15:48:21 -157.447950 0.031288 BFGS: 110 15:48:21 -157.448155 0.025300 BFGS: 111 15:48:21 -157.448323 0.018013 BFGS: 112 15:48:22 -157.448440 0.009486 BFGS: 113 15:48:23 -157.448494 0.001183 BFGS: 114 15:48:23 -157.448502 0.000346 BFGS: 115 15:48:24 -157.448506 0.000129 BFGS: 116 15:48:24 -157.448505 0.000028 BFGS: 117 15:48:25 -157.448505 0.000009 BFGS: 118 15:48:25 -157.448505 0.000003 BFGS: 119 15:48:26 -157.448505 0.000001 BFGS: 120 15:48:26 -157.448505 0.000000 BFGS: 121 15:48:27 -157.448505 0.000000 BFGS: 122 15:48:28 -157.448505 0.000000 BFGS: 123 15:48:29 -157.448505 0.000000 Minimization converged after 123 steps. Maximum force component: 4.759420612479614e-09 eV/Angstrom Maximum stress component: 1.38034194092711e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.0424613 0.01816086 0.78850959] [0.0424613 0.98183914 0.28850959] [0.5424613 0.51816086 0.78850959] [0.5424613 0.48183914 0.28850959] [0.32147087 0.81173002 0.67693475] [0.32147087 0.18826998 0.17693475] [0.82147087 0.31173002 0.67693475] [0.82147087 0.68826998 0.17693475] [0.47114474 0.10805147 0.71243723] [0.47114474 0.89194853 0.21243723] [0.97114474 0.60805147 0.71243723] [0.97114474 0.39194853 0.21243723] [0.63218423 0.93743796 0.97777964] [0.63218423 0.06256204 0.47777964] [0.13218423 0.43743796 0.97777964] [0.13218423 0.56256204 0.47777964] [0.35733325 0.96650749 0.7892591 ] [0.35733325 0.03349251 0.2892591 ] [0.85733325 0.46650749 0.7892591 ] [0.85733325 0.53349251 0.2892591 ] [0.24430562 0.62443256 0.66507968] [0.24430562 0.37556744 0.16507968] [0.74430562 0.12443256 0.66507968] [0.74430562 0.87556744 0.16507968]] cellpar = Cell([[4.935702380793985, 5.812727994112103e-19, -0.024769164011129285], [-4.9037559747085315e-18, 8.353364126150678, -7.993537276770493e-18], [-4.4430817701475505, -8.448886401749053e-18, 7.961027913411377]]) forces = [[-7.94483053e-11 -6.87499826e-10 -3.41133982e-10] [-7.94483053e-11 6.87499826e-10 -3.41133982e-10] [-7.94483053e-11 -6.87499826e-10 -3.41133982e-10] [-7.94483053e-11 6.87499826e-10 -3.41133982e-10] [-6.31160915e-10 -5.20154462e-10 1.63254629e-11] [-6.31160915e-10 5.20154462e-10 1.63254629e-11] [-6.31160915e-10 -5.20154462e-10 1.63254629e-11] [-6.31160915e-10 5.20154462e-10 1.63254629e-11] [ 7.69777929e-10 1.20234140e-09 3.91447829e-10] [ 7.69777929e-10 -1.20234140e-09 3.91447829e-10] [ 7.69777929e-10 1.20234140e-09 3.91447829e-10] [ 7.69777929e-10 -1.20234140e-09 3.91447829e-10] [ 4.95332299e-10 8.27026318e-10 -2.87811753e-09] [ 4.95332299e-10 -8.27026318e-10 -2.87811753e-09] [ 4.95332299e-10 8.27026318e-10 -2.87811753e-09] [ 4.95332299e-10 -8.27026318e-10 -2.87811753e-09] [-6.53619164e-10 4.75942061e-09 -1.59994819e-09] [-6.53619164e-10 -4.75942061e-09 -1.59994819e-09] [-6.53619164e-10 4.75942061e-09 -1.59994819e-09] [-6.53619164e-10 -4.75942061e-09 -1.59994819e-09] [ 9.91217068e-11 -3.60724051e-09 4.41142391e-09] [ 9.91217068e-11 3.60724051e-09 4.41142391e-09] [ 9.91217068e-11 -3.60724051e-09 4.41142391e-09] [ 9.91217068e-11 3.60724051e-09 4.41142391e-09]] stress = [ 1.38034194e-10 -5.52742137e-11 -8.68588921e-11 5.50356513e-29 1.56857780e-11 1.45949022e-28] energy per atom = -6.46434775839867 =============================================== ==== 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 15:48:38 -149.394642 3.561136 BFGS: 1 15:48:39 -150.339989 2.915070 BFGS: 2 15:48:39 -150.768459 1.957493 BFGS: 3 15:48:39 -151.206921 2.159244 BFGS: 4 15:48:40 -151.606625 2.595497 BFGS: 5 15:48:40 -152.028419 3.151596 BFGS: 6 15:48:40 -152.457895 4.787824 BFGS: 7 15:48:41 -152.774496 3.912622 BFGS: 8 15:48:41 -153.086824 3.898657 BFGS: 9 15:48:41 -153.316958 4.226550 BFGS: 10 15:48:42 -153.466030 5.668439 BFGS: 11 15:48:42 -153.574805 6.389827 BFGS: 12 15:48:43 -153.643748 5.523118 BFGS: 13 15:48:43 -153.761065 5.371156 BFGS: 14 15:48:43 -154.049954 4.598117 BFGS: 15 15:48:44 -154.168145 3.592950 BFGS: 16 15:48:44 -154.204853 2.805863 BFGS: 17 15:48:45 -154.267757 1.776816 BFGS: 18 15:48:46 -154.318908 2.129272 BFGS: 19 15:48:46 -154.405384 1.557679 BFGS: 20 15:48:47 -154.465753 1.207840 BFGS: 21 15:48:47 -154.519612 1.000422 BFGS: 22 15:48:48 -154.575055 0.926279 BFGS: 23 15:48:48 -154.625341 0.825745 BFGS: 24 15:48:49 -154.675350 0.759983 BFGS: 25 15:48:49 -154.724683 0.709201 BFGS: 26 15:48:50 -154.775996 0.642883 BFGS: 27 15:48:50 -154.821606 0.644228 BFGS: 28 15:48:51 -154.865856 0.689680 BFGS: 29 15:48:51 -154.908895 0.720430 BFGS: 30 15:48:52 -154.950034 0.734453 BFGS: 31 15:48:52 -154.988144 0.728625 BFGS: 32 15:48:53 -155.021824 0.698610 BFGS: 33 15:48:53 -155.051893 0.695517 BFGS: 34 15:48:53 -155.075714 0.664211 BFGS: 35 15:48:54 -155.092401 0.582569 BFGS: 36 15:48:54 -155.105721 0.484094 BFGS: 37 15:48:54 -155.117620 0.496455 BFGS: 38 15:48:55 -155.132481 0.509504 BFGS: 39 15:48:55 -155.147410 0.532672 BFGS: 40 15:48:55 -155.161079 0.773871 BFGS: 41 15:48:55 -155.187105 1.136169 BFGS: 42 15:48:56 -155.221598 0.463544 BFGS: 43 15:48:56 -155.247899 0.482537 BFGS: 44 15:48:57 -155.271925 0.512527 BFGS: 45 15:48:57 -155.283952 0.762154 BFGS: 46 15:48:57 -155.290606 0.793587 BFGS: 47 15:48:58 -155.306109 0.870777 BFGS: 48 15:48:58 -155.316894 0.734589 BFGS: 49 15:48:59 -155.325764 0.668701 BFGS: 50 15:48:59 -155.335074 0.533112 BFGS: 51 15:48:59 -155.342417 0.368493 BFGS: 52 15:49:00 -155.351631 0.307140 BFGS: 53 15:49:00 -155.360316 0.384469 BFGS: 54 15:49:01 -155.367258 0.469383 BFGS: 55 15:49:01 -155.372853 0.459173 BFGS: 56 15:49:01 -155.377928 0.454721 BFGS: 57 15:49:02 -155.381979 0.132437 BFGS: 58 15:49:03 -155.384259 0.266458 BFGS: 59 15:49:03 -155.387966 0.230698 BFGS: 60 15:49:04 -155.392183 0.214143 BFGS: 61 15:49:04 -155.395840 0.228582 BFGS: 62 15:49:05 -155.399488 0.244536 BFGS: 63 15:49:05 -155.404691 0.267415 BFGS: 64 15:49:05 -155.407121 0.297131 BFGS: 65 15:49:06 -155.411328 0.252832 BFGS: 66 15:49:06 -155.412634 0.244135 BFGS: 67 15:49:06 -155.415448 0.182245 BFGS: 68 15:49:07 -155.416761 0.150496 BFGS: 69 15:49:07 -155.418491 0.106611 BFGS: 70 15:49:07 -155.420244 0.088905 BFGS: 71 15:49:08 -155.422977 0.081706 BFGS: 72 15:49:08 -155.425603 0.111386 BFGS: 73 15:49:09 -155.427374 0.106794 BFGS: 74 15:49:09 -155.428738 0.124610 BFGS: 75 15:49:09 -155.430619 0.107546 BFGS: 76 15:49:09 -155.433635 0.157742 BFGS: 77 15:49:10 -155.436003 0.199102 BFGS: 78 15:49:10 -155.439149 0.223127 BFGS: 79 15:49:10 -155.441107 0.181278 BFGS: 80 15:49:10 -155.442652 0.088583 BFGS: 81 15:49:10 -155.443622 0.169606 BFGS: 82 15:49:10 -155.444960 0.096365 BFGS: 83 15:49:10 -155.445196 0.087171 BFGS: 84 15:49:10 -155.446147 0.046637 BFGS: 85 15:49:10 -155.445967 0.077509 BFGS: 86 15:49:10 -155.446420 0.051982 BFGS: 87 15:49:10 -155.447688 0.056375 BFGS: 88 15:49:10 -155.447743 0.066940 BFGS: 89 15:49:10 -155.447649 0.046939 BFGS: 90 15:49:10 -155.447600 0.032740 BFGS: 91 15:49:10 -155.447614 0.022819 BFGS: 92 15:49:10 -155.447695 0.025253 BFGS: 93 15:49:10 -155.447878 0.037190 BFGS: 94 15:49:10 -155.448129 0.045792 BFGS: 95 15:49:10 -155.448341 0.053605 BFGS: 96 15:49:11 -155.448433 0.047243 BFGS: 97 15:49:11 -155.448466 0.032191 BFGS: 98 15:49:11 -155.448495 0.023337 BFGS: 99 15:49:11 -155.448549 0.031162 BFGS: 100 15:49:11 -155.448665 0.078344 BFGS: 101 15:49:12 -155.448899 0.130150 BFGS: 102 15:49:12 -155.449283 0.155763 BFGS: 103 15:49:13 -155.449683 0.115005 BFGS: 104 15:49:13 -155.449876 0.044367 BFGS: 105 15:49:13 -155.449912 0.011286 BFGS: 106 15:49:14 -155.449910 0.009803 BFGS: 107 15:49:14 -155.449905 0.010422 BFGS: 108 15:49:14 -155.449897 0.011267 BFGS: 109 15:49:15 -155.449894 0.012210 BFGS: 110 15:49:15 -155.449909 0.017589 BFGS: 111 15:49:15 -155.449972 0.025597 BFGS: 112 15:49:15 -155.450104 0.026781 BFGS: 113 15:49:15 -155.450247 0.016665 BFGS: 114 15:49:15 -155.450322 0.005246 BFGS: 115 15:49:15 -155.450336 0.001681 BFGS: 116 15:49:15 -155.450336 0.000646 BFGS: 117 15:49:16 -155.450336 0.000155 BFGS: 118 15:49:16 -155.450336 0.000006 BFGS: 119 15:49:16 -155.450336 0.000003 BFGS: 120 15:49:17 -155.450336 0.000001 BFGS: 121 15:49:17 -155.450336 0.000001 BFGS: 122 15:49:18 -155.450336 0.000000 BFGS: 123 15:49:18 -155.450336 0.000000 BFGS: 124 15:49:18 -155.450336 0.000000 BFGS: 125 15:49:19 -155.450336 0.000000 Minimization converged after 125 steps. Maximum force component: 3.901958566037069e-09 eV/Angstrom Maximum stress component: 1.7988686561380457e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.19934653 0.90821526 0.96578359] [0.19934653 0.09178474 0.46578359] [0.69934653 0.40821526 0.96578359] [0.69934653 0.59178474 0.46578359] [0.91131472 0.99745793 0.74880233] [0.91131472 0.00254207 0.24880233] [0.41131472 0.49745793 0.74880233] [0.41131472 0.50254207 0.24880233] [0.48474977 0.03781765 0.14777848] [0.48474977 0.96218235 0.64777848] [0.98474977 0.53781765 0.14777848] [0.98474977 0.46218235 0.64777848] [0.5613156 0.25129777 0.47527828] [0.5613156 0.74870223 0.97527828] [0.0613156 0.75129777 0.47527828] [0.0613156 0.24870223 0.97527828] [0.51661509 0.45821405 0.48473232] [0.51661509 0.54178595 0.98473232] [0.01661509 0.95821405 0.48473232] [0.01661509 0.04178595 0.98473232] [0.43151828 0.08143714 0.42715501] [0.43151828 0.91856286 0.92715501] [0.93151828 0.58143714 0.42715501] [0.93151828 0.41856286 0.92715501]] cellpar = Cell([[6.895053358233156, -3.290262915397936e-19, -0.20217414204510892], [-7.210778818140729e-19, 7.525301233409814, 1.246857518151096e-17], [0.7516139806644113, 7.654593046827433e-18, 5.633124834503672]]) forces = [[ 1.34684365e-10 4.51187823e-10 6.92360176e-11] [ 1.34684365e-10 -4.51187823e-10 6.92360176e-11] [ 1.34684365e-10 4.51187823e-10 6.92360176e-11] [ 1.34684365e-10 -4.51187823e-10 6.92360176e-11] [-3.00132851e-10 3.93200311e-10 5.78244813e-10] [-3.00132851e-10 -3.93200311e-10 5.78244813e-10] [-3.00132851e-10 3.93200311e-10 5.78244813e-10] [-3.00132851e-10 -3.93200311e-10 5.78244813e-10] [ 3.66598143e-10 2.53834206e-10 4.24996545e-10] [ 3.66598143e-10 -2.53834206e-10 4.24996545e-10] [ 3.66598143e-10 2.53834206e-10 4.24996545e-10] [ 3.66598143e-10 -2.53834206e-10 4.24996545e-10] [-2.81744915e-11 -8.99805428e-10 -3.45704274e-10] [-2.81744915e-11 8.99805428e-10 -3.45704274e-10] [-2.81744915e-11 -8.99805428e-10 -3.45704274e-10] [-2.81744915e-11 8.99805428e-10 -3.45704274e-10] [-5.06492332e-10 3.90195857e-09 -2.03511105e-10] [-5.06492332e-10 -3.90195857e-09 -2.03511105e-10] [-5.06492332e-10 3.90195857e-09 -2.03511105e-10] [-5.06492332e-10 -3.90195857e-09 -2.03511105e-10] [ 3.33516680e-10 3.25925128e-10 -5.23271827e-10] [ 3.33516680e-10 -3.25925128e-10 -5.23271827e-10] [ 3.33516680e-10 3.25925128e-10 -5.23271827e-10] [ 3.33516680e-10 -3.25925128e-10 -5.23271827e-10]] stress = [-1.93281594e-11 -2.40860525e-11 1.79886866e-10 2.20827517e-30 2.22510178e-11 9.07526819e-31] energy per atom = -6.381090704013938 =============================================== 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. Successfully added property instance for parameter set 1