element(s): ['B', 'C'] AFLOW prototype label: AB5_hP6_156_a_a2b2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5522', '2.5035656', '0.006569931', '0.25991942', '0.66435996', '0.89980216', '0.33839924', '0.5819493'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.00656993] [0. 0. 0.25991942] [0.33333333 0.66666667 0.66435996] [0.33333333 0.66666667 0.89980216] [0.66666667 0.33333333 0.33839924] [0.66666667 0.33333333 0.5819493 ]] spacegroup = 156 cell = [[2.5522, 0, 0], [-1.2761, 2.2102700355386, 0], [0, 0, 6.3896]] ========================================= Step Time Energy fmax BFGS: 0 12:52:55 -97.270454 15.341861 BFGS: 1 12:52:55 -99.511889 13.773098 BFGS: 2 12:52:56 -101.593744 12.155445 BFGS: 3 12:52:56 -103.319438 10.900837 BFGS: 4 12:52:57 -104.720412 8.588611 BFGS: 5 12:52:58 -105.739662 6.097850 BFGS: 6 12:52:58 -106.327880 6.587714 BFGS: 7 12:52:59 -106.435676 4.591578 BFGS: 8 12:53:00 -106.521353 1.295139 BFGS: 9 12:53:00 -106.525145 0.361834 BFGS: 10 12:53:01 -106.530354 0.638087 BFGS: 11 12:53:01 -106.556081 0.726774 BFGS: 12 12:53:02 -106.594121 2.019273 BFGS: 13 12:53:03 -106.681337 5.832898 BFGS: 14 12:53:03 -106.732975 11.254754 BFGS: 15 12:53:04 -106.614432 9.305655 BFGS: 16 12:53:05 -106.883038 3.967339 BFGS: 17 12:53:05 -106.979201 7.085080 BFGS: 18 12:53:06 -107.144069 10.996703 BFGS: 19 12:53:07 -107.326208 14.991731 BFGS: 20 12:53:08 -107.472082 19.229817 BFGS: 21 12:53:08 -107.436404 10.736650 BFGS: 22 12:53:09 -107.843880 7.494806 BFGS: 23 12:53:10 -108.232777 6.488081 BFGS: 24 12:53:10 -108.605427 7.457700 BFGS: 25 12:53:11 -108.987197 9.377179 BFGS: 26 12:53:12 -109.380274 12.544788 BFGS: 27 12:53:13 -109.786553 15.637876 BFGS: 28 12:53:13 -110.203379 18.606590 BFGS: 29 12:53:14 -110.632465 21.657662 BFGS: 30 12:53:14 -111.066817 25.006383 BFGS: 31 12:53:15 -111.515122 29.091805 BFGS: 32 12:53:16 -111.958892 33.819353 BFGS: 33 12:53:16 -112.415377 38.185629 BFGS: 34 12:53:17 -112.873238 43.035853 BFGS: 35 12:53:18 -113.342881 47.685448 BFGS: 36 12:53:18 -113.815472 52.710369 BFGS: 37 12:53:19 -114.297159 57.347074 BFGS: 38 12:53:20 -114.781820 62.564696 BFGS: 39 12:53:20 -115.279871 67.265580 BFGS: 40 12:53:21 -115.774820 72.544428 BFGS: 41 12:53:22 -116.279053 77.591265 BFGS: 42 12:53:23 -116.784495 82.897088 BFGS: 43 12:53:23 -117.340211 87.102021 BFGS: 44 12:53:24 -117.905986 90.997684 BFGS: 45 12:53:25 -118.487139 95.522133 BFGS: 46 12:53:26 -119.103827 100.379902 BFGS: 47 12:53:27 -119.760638 104.195147 BFGS: 48 12:53:27 -120.577032 111.351471 BFGS: 49 12:53:28 -121.426319 135.510910 BFGS: 50 12:53:29 -122.391737 140.903517 BFGS: 51 12:53:29 -123.415751 140.822834 BFGS: 52 12:53:30 -124.314068 133.852195 BFGS: 53 12:53:31 -125.502900 134.513907 BFGS: 54 12:53:32 -126.898390 137.929523 BFGS: 55 12:53:32 -128.446972 140.684133 BFGS: 56 12:53:33 -130.223389 144.451489 BFGS: 57 12:53:34 -132.199568 147.884700 BFGS: 58 12:53:35 -134.432463 151.873549 BFGS: 59 12:53:35 -136.941733 156.074894 BFGS: 60 12:53:36 -139.704634 159.936956 BFGS: 61 12:53:37 -142.784072 164.083554 BFGS: 62 12:53:38 -146.118048 167.449186 BFGS: 63 12:53:39 -149.739601 170.323741 BFGS: 64 12:53:39 -153.570310 172.137854 BFGS: 65 12:53:40 -157.563379 172.847974 BFGS: 66 12:53:41 -161.602833 172.267379 BFGS: 67 12:53:42 -165.716464 171.258759 BFGS: 68 12:53:43 -169.792517 169.941375 BFGS: 69 12:53:44 -174.034346 169.820776 BFGS: 70 12:53:44 -178.063507 169.081757 BFGS: 71 12:53:45 -180.815764 161.105924 BFGS: 72 12:53:46 -184.986113 160.073848 BFGS: 73 12:53:47 -187.861566 149.773183 BFGS: 74 12:53:48 -192.405424 151.501562 BFGS: 75 12:53:49 -196.546711 151.316228 BFGS: 76 12:53:50 -200.477230 149.369639 BFGS: 77 12:53:50 -204.193042 146.631705 BFGS: 78 12:53:52 -207.635738 140.970952 BFGS: 79 12:53:52 -210.806322 135.981399 BFGS: 80 12:53:53 -213.645329 125.628718 BFGS: 81 12:53:55 -216.170703 119.090937 BFGS: 82 12:53:56 -218.335109 105.401112 BFGS: 83 12:53:56 -220.172506 95.391420 BFGS: 84 12:53:57 -221.662848 80.761398 BFGS: 85 12:53:58 -222.838548 68.243168 BFGS: 86 12:53:59 -223.729762 53.036562 BFGS: 87 12:54:00 -224.356860 40.104914 BFGS: 88 12:54:01 -224.749183 24.922988 BFGS: 89 12:54:02 -224.936043 14.007408 BFGS: 90 12:54:03 -224.960919 5.260876 BFGS: 91 12:54:04 -224.964440 5.604620 BFGS: 92 12:54:05 -224.966232 5.151454 BFGS: 93 12:54:06 -224.969673 4.383128 BFGS: 94 12:54:07 -224.978869 5.071563 BFGS: 95 12:54:08 -225.003222 6.826410 BFGS: 96 12:54:09 -225.046296 8.841977 BFGS: 97 12:54:10 -225.095993 10.641563 BFGS: 98 12:54:11 -225.149754 12.375930 BFGS: 99 12:54:11 -225.205378 14.060803 BFGS: 100 12:54:12 -225.262606 15.716964 BFGS: 101 12:54:13 -225.316752 17.616467 BFGS: 102 12:54:14 -225.369325 19.692145 BFGS: 103 12:54:15 -225.425492 21.689279 BFGS: 104 12:54:16 -225.486950 23.828487 BFGS: 105 12:54:17 -225.555060 25.754833 BFGS: 106 12:54:18 -225.637102 27.679723 BFGS: 107 12:54:19 -225.740060 29.517886 BFGS: 108 12:54:20 -225.868269 31.225300 BFGS: 109 12:54:21 -226.024672 32.799783 BFGS: 110 12:54:22 -226.215567 34.357875 BFGS: 111 12:54:23 -226.444533 35.709515 BFGS: 112 12:54:24 -226.715488 37.020522 BFGS: 113 12:54:25 -227.033886 38.280551 BFGS: 114 12:54:26 -227.405512 39.495329 BFGS: 115 12:54:27 -227.838503 40.702908 BFGS: 116 12:54:28 -228.343580 41.861677 BFGS: 117 12:54:29 -228.930468 43.057848 BFGS: 118 12:54:30 -229.610215 44.253880 BFGS: 119 12:54:31 -230.400605 45.886237 BFGS: 120 12:54:32 -231.324064 47.941038 BFGS: 121 12:54:33 -232.402039 50.220898 BFGS: 122 12:54:34 -233.664483 52.770502 BFGS: 123 12:54:35 -235.138356 55.458054 BFGS: 124 12:54:36 -236.842880 57.975953 BFGS: 125 12:54:37 -238.754614 59.441254 BFGS: 126 12:54:38 -240.717887 57.836021 BFGS: 127 12:54:39 -242.430080 55.908155 BFGS: 128 12:54:40 -243.689149 56.262683 BFGS: 129 12:54:41 -244.621481 54.717810 BFGS: 130 12:54:42 -245.372726 48.497063 BFGS: 131 12:54:43 -245.872434 34.242004 BFGS: 132 12:54:44 -246.000585 19.683168 BFGS: 133 12:54:45 -246.058001 18.814740 BFGS: 134 12:54:46 -246.522319 15.461851 BFGS: 135 12:54:47 -246.748383 10.866615 BFGS: 136 12:54:48 -246.830957 6.517319 BFGS: 137 12:54:50 -246.848842 1.713252 BFGS: 138 12:54:51 -246.852180 0.685200 BFGS: 139 12:54:52 -246.852501 0.254893 BFGS: 140 12:54:53 -246.852533 0.044776 BFGS: 141 12:54:54 -246.852534 0.004836 BFGS: 142 12:54:55 -246.852534 0.000524 BFGS: 143 12:54:56 -246.852534 0.000101 BFGS: 144 12:54:57 -246.852534 0.000026 BFGS: 145 12:54:58 -246.852534 0.000008 BFGS: 146 12:54:59 -246.852534 0.000002 BFGS: 147 12:55:00 -246.852534 0.000001 BFGS: 148 12:55:01 -246.852534 0.000000 BFGS: 149 12:55:03 -246.852534 0.000000 BFGS: 150 12:55:04 -246.852534 0.000000 BFGS: 151 12:55:05 -246.852534 0.000000 Minimization converged after 151 steps. Maximum force component: 2.8441063577595155e-09 eV/Angstrom Maximum stress component: 5.7501074641384294e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C'] basis = [[5.10532269e-32 1.51214949e-31 3.61634373e-02] [9.19769729e-31 1.51214949e-30 2.22328816e-01] [3.33333333e-01 6.66666667e-01 6.97522986e-01] [3.33333333e-01 6.66666667e-01 8.74985334e-01] [6.66666667e-01 3.33333333e-01 3.71374771e-01] [6.66666667e-01 3.33333333e-01 5.48624667e-01]] cellpar = Cell([[1.5059657103339075, -4.409632770402685e-17, 2.2082306957585328e-16], [-0.7529828551669537, 1.3042045623774399, 1.2820111846744443e-15], [1.4911514134994981e-15, 1.0794610825728096e-14, 8.10103936742205]]) forces = [[ 1.77908335e-25 1.28789821e-24 9.66529897e-10] [ 3.18569613e-25 2.30616084e-24 1.73070619e-09] [-3.21327239e-25 -2.32604383e-24 -1.74563602e-09] [-3.19336231e-25 -2.31171047e-24 -1.73487102e-09] [-3.79314539e-25 -2.74590011e-24 -2.06071764e-09] [ 5.23499562e-25 3.78977422e-24 2.84410636e-09]] stress = [-5.75010746e-11 -5.75010746e-11 4.43205277e-11 2.93015827e-26 4.08535721e-27 2.94956896e-25] energy per atom = -41.142089014580726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0