element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:49:14 -309.666125 1.5367 BFGS: 1 16:49:14 -309.863048 1.5238 BFGS: 2 16:49:15 -310.214413 1.5177 BFGS: 3 16:49:15 -310.490103 1.5085 BFGS: 4 16:49:15 -310.722712 1.4970 BFGS: 5 16:49:15 -310.930214 1.4840 BFGS: 6 16:49:15 -311.122683 1.4699 BFGS: 7 16:49:15 -311.305882 1.4551 BFGS: 8 16:49:15 -311.483185 1.4398 BFGS: 9 16:49:15 -311.656623 1.4242 BFGS: 10 16:49:15 -311.827443 1.4085 BFGS: 11 16:49:15 -311.996425 1.3927 BFGS: 12 16:49:15 -312.164069 1.3769 BFGS: 13 16:49:15 -312.330691 1.3610 BFGS: 14 16:49:15 -312.496497 1.3452 BFGS: 15 16:49:15 -312.661615 1.3294 BFGS: 16 16:49:15 -312.826124 1.3137 BFGS: 17 16:49:15 -312.990067 1.2980 BFGS: 18 16:49:15 -313.153465 1.2824 BFGS: 19 16:49:15 -313.316320 1.2668 BFGS: 20 16:49:15 -313.478623 1.2513 BFGS: 21 16:49:15 -313.640357 1.2358 BFGS: 22 16:49:15 -313.801496 1.2203 BFGS: 23 16:49:15 -313.962011 1.2049 BFGS: 24 16:49:15 -314.121867 1.1895 BFGS: 25 16:49:15 -314.281029 1.1742 BFGS: 26 16:49:15 -314.439457 1.1589 BFGS: 27 16:49:15 -314.597110 1.1436 BFGS: 28 16:49:15 -314.753946 1.1283 BFGS: 29 16:49:15 -314.909920 1.1130 BFGS: 30 16:49:15 -315.064988 1.0977 BFGS: 31 16:49:15 -315.219104 1.0825 BFGS: 32 16:49:15 -315.372222 1.0672 BFGS: 33 16:49:15 -315.524294 1.0519 BFGS: 34 16:49:15 -315.675273 1.0367 BFGS: 35 16:49:15 -315.825110 1.0214 BFGS: 36 16:49:15 -315.973759 1.0061 BFGS: 37 16:49:16 -316.121170 0.9908 BFGS: 38 16:49:16 -316.267294 0.9755 BFGS: 39 16:49:16 -316.412084 0.9602 BFGS: 40 16:49:16 -316.555491 0.9448 BFGS: 41 16:49:16 -316.697465 0.9294 BFGS: 42 16:49:16 -316.837960 0.9140 BFGS: 43 16:49:16 -316.976926 0.8986 BFGS: 44 16:49:16 -317.114315 0.8832 BFGS: 45 16:49:16 -317.250079 0.8677 BFGS: 46 16:49:16 -317.384171 0.8522 BFGS: 47 16:49:16 -317.516544 0.8366 BFGS: 48 16:49:16 -317.647151 0.8211 BFGS: 49 16:49:16 -317.775944 0.8055 BFGS: 50 16:49:16 -317.902879 0.7898 BFGS: 51 16:49:16 -318.027908 0.7741 BFGS: 52 16:49:16 -318.150987 0.7584 BFGS: 53 16:49:16 -318.272070 0.7427 BFGS: 54 16:49:16 -318.391114 0.7269 BFGS: 55 16:49:16 -318.508074 0.7110 BFGS: 56 16:49:16 -318.622906 0.6951 BFGS: 57 16:49:16 -318.735568 0.6792 BFGS: 58 16:49:16 -318.846017 0.6632 BFGS: 59 16:49:17 -318.954211 0.6472 BFGS: 60 16:49:17 -319.060109 0.6312 BFGS: 61 16:49:17 -319.163669 0.6150 BFGS: 62 16:49:17 -319.264851 0.5989 BFGS: 63 16:49:17 -319.363616 0.5827 BFGS: 64 16:49:17 -319.459924 0.5664 BFGS: 65 16:49:17 -319.553736 0.5501 BFGS: 66 16:49:17 -319.645013 0.5338 BFGS: 67 16:49:17 -319.733719 0.5174 BFGS: 68 16:49:17 -319.819817 0.5009 BFGS: 69 16:49:17 -319.903268 0.4844 BFGS: 70 16:49:17 -319.984039 0.4679 BFGS: 71 16:49:17 -320.062092 0.4513 BFGS: 72 16:49:17 -320.137393 0.4346 BFGS: 73 16:49:17 -320.209908 0.4179 BFGS: 74 16:49:18 -320.279603 0.4011 BFGS: 75 16:49:18 -320.346443 0.3843 BFGS: 76 16:49:18 -320.410397 0.3675 BFGS: 77 16:49:18 -320.471432 0.3505 BFGS: 78 16:49:18 -320.529516 0.3336 BFGS: 79 16:49:18 -320.584617 0.3165 BFGS: 80 16:49:18 -320.636704 0.2994 BFGS: 81 16:49:18 -320.685747 0.2823 BFGS: 82 16:49:18 -320.731715 0.2651 BFGS: 83 16:49:18 -320.774578 0.2479 BFGS: 84 16:49:18 -320.814307 0.2306 BFGS: 85 16:49:18 -320.850872 0.2132 BFGS: 86 16:49:18 -320.884245 0.1958 BFGS: 87 16:49:18 -320.914397 0.1784 BFGS: 88 16:49:18 -320.941299 0.1609 BFGS: 89 16:49:18 -320.964922 0.1434 BFGS: 90 16:49:18 -320.985240 0.1258 BFGS: 91 16:49:18 -321.002223 0.1082 BFGS: 92 16:49:18 -321.015843 0.0905 BFGS: 93 16:49:18 -321.026074 0.0728 BFGS: 94 16:49:18 -321.032889 0.0552 BFGS: 95 16:49:19 -321.036265 0.0376 BFGS: 96 16:49:19 -321.036702 0.0299 BFGS: 97 16:49:19 -321.036779 0.0295 BFGS: 98 16:49:19 -321.037380 0.0298 BFGS: 99 16:49:19 -321.037605 0.0328 BFGS: 100 16:49:19 -321.037732 0.0360 BFGS: 101 16:49:19 -321.037822 0.0376 BFGS: 102 16:49:19 -321.038057 0.0395 BFGS: 103 16:49:19 -321.038531 0.0400 BFGS: 104 16:49:19 -321.039441 0.0364 BFGS: 105 16:49:19 -321.040533 0.0272 BFGS: 106 16:49:19 -321.041375 0.0198 BFGS: 107 16:49:19 -321.041915 0.0193 BFGS: 108 16:49:19 -321.042159 0.0163 BFGS: 109 16:49:19 -321.042507 0.0141 BFGS: 110 16:49:20 -321.042818 0.0120 BFGS: 111 16:49:20 -321.043072 0.0118 BFGS: 112 16:49:20 -321.043226 0.0108 BFGS: 113 16:49:20 -321.043359 0.0092 BFGS: 114 16:49:20 -321.043486 0.0064 BFGS: 115 16:49:20 -321.043573 0.0063 BFGS: 116 16:49:20 -321.043611 0.0047 BFGS: 117 16:49:20 -321.043628 0.0038 BFGS: 118 16:49:20 -321.043641 0.0027 BFGS: 119 16:49:20 -321.043649 0.0015 BFGS: 120 16:49:21 -321.043652 0.0011 BFGS: 121 16:49:21 -321.043653 0.0007 BFGS: 122 16:49:21 -321.043653 0.0006 BFGS: 123 16:49:21 -321.043653 0.0006 BFGS: 124 16:49:21 -321.043654 0.0005 BFGS: 125 16:49:21 -321.043654 0.0006 BFGS: 126 16:49:21 -321.043654 0.0006 BFGS: 127 16:49:21 -321.043654 0.0005 BFGS: 128 16:49:21 -321.043654 0.0006 BFGS: 129 16:49:21 -321.043654 0.0006 BFGS: 130 16:49:21 -321.043654 0.0006 BFGS: 131 16:49:21 -321.043654 0.0005 BFGS: 132 16:49:22 -321.043654 0.0005 BFGS: 133 16:49:22 -321.043654 0.0005 BFGS: 134 16:49:22 -321.043654 0.0005 BFGS: 135 16:49:22 -321.043655 0.0005 BFGS: 136 16:49:22 -321.043655 0.0005 BFGS: 137 16:49:22 -321.043655 0.0005 BFGS: 138 16:49:22 -321.043655 0.0005 BFGS: 139 16:49:22 -321.043655 0.0005 BFGS: 140 16:49:22 -321.043655 0.0005 BFGS: 141 16:49:22 -321.043655 0.0005 BFGS: 142 16:49:22 -321.043656 0.0004 BFGS: 143 16:49:22 -321.043656 0.0003 BFGS: 144 16:49:22 -321.043656 0.0004 BFGS: 145 16:49:22 -321.043656 0.0003 BFGS: 146 16:49:23 -321.043656 0.0002 BFGS: 147 16:49:23 -321.043656 0.0001 BFGS: 148 16:49:23 -321.043656 0.0001 BFGS: 149 16:49:23 -321.043656 0.0001 BFGS: 150 16:49:23 -321.043656 0.0001 BFGS: 151 16:49:23 -321.043656 0.0000 BFGS: 152 16:49:23 -321.043656 0.0000 BFGS: 153 16:49:23 -321.043656 0.0000 BFGS: 154 16:49:23 -321.043656 0.0000 BFGS: 155 16:49:23 -321.043656 0.0000 BFGS: 156 16:49:23 -321.043656 0.0000 BFGS: 157 16:49:23 -321.043656 0.0000 BFGS: 158 16:49:23 -321.043656 0.0000 BFGS: 159 16:49:23 -321.043656 0.0000 BFGS: 160 16:49:23 -321.043656 0.0000 BFGS: 161 16:49:23 -321.043656 0.0000 BFGS: 162 16:49:24 -321.043656 0.0000 BFGS: 163 16:49:24 -321.043656 0.0000 Minimization converged after 163 steps. Maximum force component: 7.281321000252237e-09 eV/Angstrom Maximum stress component: 5.0242690938937845e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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 = [[0.00000000e+00 1.43851679e-01 2.50000000e-01] [0.00000000e+00 8.56148321e-01 7.50000000e-01] [5.00000000e-01 6.43851679e-01 2.50000000e-01] [5.00000000e-01 3.56148321e-01 7.50000000e-01] [3.97751513e-01 1.38122874e-16 0.00000000e+00] [6.02248487e-01 1.38122874e-16 5.00000000e-01] [8.97751513e-01 5.00000000e-01 0.00000000e+00] [1.02248487e-01 5.00000000e-01 5.00000000e-01] [6.02248487e-01 1.38122874e-16 0.00000000e+00] [3.97751513e-01 1.38122874e-16 5.00000000e-01] [1.02248487e-01 5.00000000e-01 0.00000000e+00] [8.97751513e-01 5.00000000e-01 5.00000000e-01] [1.89181571e-38 7.54483101e-01 5.60081339e-01] [3.00118357e-37 2.45516899e-01 6.00813394e-02] [2.72935229e-37 7.54483101e-01 9.39918661e-01] [0.00000000e+00 2.45516899e-01 4.39918661e-01] [5.00000000e-01 2.54483101e-01 5.60081339e-01] [5.00000000e-01 7.45516899e-01 6.00813394e-02] [5.00000000e-01 2.54483101e-01 9.39918661e-01] [5.00000000e-01 7.45516899e-01 4.39918661e-01] [0.00000000e+00 5.83674645e-01 6.30354494e-01] [0.00000000e+00 4.16325355e-01 1.30354494e-01] [0.00000000e+00 5.83674645e-01 8.69645506e-01] [1.58177463e-36 4.16325355e-01 3.69645506e-01] [5.00000000e-01 8.36746452e-02 6.30354494e-01] [5.00000000e-01 9.16325355e-01 1.30354494e-01] [5.00000000e-01 8.36746452e-02 8.69645506e-01] [5.00000000e-01 9.16325355e-01 3.69645506e-01] [1.16003674e-01 4.40222754e-02 2.50000000e-01] [8.83996326e-01 9.55977725e-01 7.50000000e-01] [8.83996326e-01 4.40222754e-02 2.50000000e-01] [1.16003674e-01 9.55977725e-01 7.50000000e-01] [6.16003674e-01 5.44022275e-01 2.50000000e-01] [3.83996326e-01 4.55977725e-01 7.50000000e-01] [3.83996326e-01 5.44022275e-01 2.50000000e-01] [6.16003674e-01 4.55977725e-01 7.50000000e-01] [4.29139214e-01 3.71794029e-01 2.50000000e-01] [5.70860786e-01 6.28205971e-01 7.50000000e-01] [5.70860786e-01 3.71794029e-01 2.50000000e-01] [4.29139214e-01 6.28205971e-01 7.50000000e-01] [9.29139214e-01 8.71794029e-01 2.50000000e-01] [7.08607863e-02 1.28205971e-01 7.50000000e-01] [7.08607863e-02 8.71794029e-01 2.50000000e-01] [9.29139214e-01 1.28205971e-01 7.50000000e-01] [6.18933684e-01 2.88139148e-01 4.39973626e-01] [3.81066316e-01 7.11860852e-01 9.39973626e-01] [3.81066316e-01 2.88139148e-01 6.00263741e-02] [6.18933684e-01 7.11860852e-01 5.60026374e-01] [1.18933684e-01 7.88139148e-01 4.39973626e-01] [8.81066316e-01 2.11860852e-01 9.39973626e-01] [8.81066316e-01 7.88139148e-01 6.00263741e-02] [1.18933684e-01 2.11860852e-01 5.60026374e-01] [3.81066316e-01 7.11860852e-01 5.60026374e-01] [6.18933684e-01 2.88139148e-01 6.00263741e-02] [6.18933684e-01 7.11860852e-01 9.39973626e-01] [3.81066316e-01 2.88139148e-01 4.39973626e-01] [8.81066316e-01 2.11860852e-01 5.60026374e-01] [1.18933684e-01 7.88139148e-01 6.00263741e-02] [1.18933684e-01 2.11860852e-01 9.39973626e-01] [8.81066316e-01 7.88139148e-01 4.39973626e-01] [6.76386870e-01 1.24448322e-01 3.72243028e-01] [3.23613130e-01 8.75551678e-01 8.72243028e-01] [3.23613130e-01 1.24448322e-01 1.27756972e-01] [6.76386870e-01 8.75551678e-01 6.27756972e-01] [1.76386870e-01 6.24448322e-01 3.72243028e-01] [8.23613130e-01 3.75551678e-01 8.72243028e-01] [8.23613130e-01 6.24448322e-01 1.27756972e-01] [1.76386870e-01 3.75551678e-01 6.27756972e-01] [3.23613130e-01 8.75551678e-01 6.27756972e-01] [6.76386870e-01 1.24448322e-01 1.27756972e-01] [6.76386870e-01 8.75551678e-01 8.72243028e-01] [3.23613130e-01 1.24448322e-01 3.72243028e-01] [8.23613130e-01 3.75551678e-01 6.27756972e-01] [1.76386870e-01 6.24448322e-01 1.27756972e-01] [1.76386870e-01 3.75551678e-01 8.72243028e-01] [8.23613130e-01 6.24448322e-01 3.72243028e-01] [8.08358580e-01 8.10069488e-02 4.41052596e-01] [1.91641420e-01 9.18993051e-01 9.41052596e-01] [1.91641420e-01 8.10069488e-02 5.89474035e-02] [8.08358580e-01 9.18993051e-01 5.58947404e-01] [3.08358580e-01 5.81006949e-01 4.41052596e-01] [6.91641420e-01 4.18993051e-01 9.41052596e-01] [6.91641420e-01 5.81006949e-01 5.89474035e-02] [3.08358580e-01 4.18993051e-01 5.58947404e-01] [1.91641420e-01 9.18993051e-01 5.58947404e-01] [8.08358580e-01 8.10069488e-02 5.89474035e-02] [8.08358580e-01 9.18993051e-01 9.41052596e-01] [1.91641420e-01 8.10069488e-02 4.41052596e-01] [6.91641420e-01 4.18993051e-01 5.58947404e-01] [3.08358580e-01 5.81006949e-01 5.89474035e-02] [3.08358580e-01 4.18993051e-01 9.41052596e-01] [6.91641420e-01 5.81006949e-01 4.41052596e-01]] cellpar = Cell([[15.908161744913544, -5.750872020953946e-37, 0.0], [1.2889381297322279e-36, 12.242926046750943, 0.0], [0.0, 0.0, 9.538838456885845]]) forces = [[-1.91674023e-47 -1.82060786e-10 0.00000000e+00] [ 1.91674023e-47 1.82060786e-10 0.00000000e+00] [-1.91674023e-47 -1.82060786e-10 0.00000000e+00] [ 1.91674023e-47 1.82060786e-10 0.00000000e+00] [ 6.56945556e-09 -9.05434287e-31 4.70301046e-31] [-6.56945556e-09 -6.03622858e-31 0.00000000e+00] [ 6.56945556e-09 -3.86695893e-31 -4.70301046e-31] [-6.56945556e-09 -1.20724572e-30 0.00000000e+00] [-6.56945556e-09 9.05434287e-31 -4.70301046e-31] [ 6.56945556e-09 6.03622858e-31 0.00000000e+00] [-6.56945556e-09 3.86695893e-31 4.70301046e-31] [ 6.56945556e-09 1.20724572e-30 0.00000000e+00] [ 1.31153672e-46 1.24575779e-09 -6.50416118e-09] [-1.31153672e-46 -1.24575779e-09 -6.50416118e-09] [ 1.31153672e-46 1.24575779e-09 6.50416118e-09] [-1.31153672e-46 -1.24575779e-09 6.50416118e-09] [ 1.31153672e-46 1.24575779e-09 -6.50416118e-09] [-1.31153672e-46 -1.24575779e-09 -6.50416118e-09] [ 1.31153672e-46 1.24575779e-09 6.50416118e-09] [-1.31153672e-46 -1.24575779e-09 6.50416118e-09] [-6.12760101e-32 -5.97877070e-09 -4.68503382e-09] [ 6.29446383e-46 5.97877070e-09 -4.68503382e-09] [-2.45104041e-32 -5.97877070e-09 4.68503382e-09] [ 4.90208081e-32 5.97877070e-09 4.68503382e-09] [-6.29446383e-46 -5.97877070e-09 -4.68503382e-09] [ 6.29446383e-46 5.97877070e-09 -4.68503382e-09] [-6.29446383e-46 -5.97877070e-09 4.68503382e-09] [ 6.29446383e-46 5.97877070e-09 4.68503382e-09] [ 7.28132100e-09 -4.64080509e-09 0.00000000e+00] [-7.28132100e-09 4.64080509e-09 0.00000000e+00] [-7.28132100e-09 -4.64080509e-09 0.00000000e+00] [ 7.28132100e-09 4.64080509e-09 0.00000000e+00] [ 7.28132100e-09 -4.64080509e-09 0.00000000e+00] [-7.28132100e-09 4.64080509e-09 0.00000000e+00] [-7.28132100e-09 -4.64080509e-09 0.00000000e+00] [ 7.28132100e-09 4.64080509e-09 0.00000000e+00] [-6.15262401e-09 5.75063858e-09 0.00000000e+00] [ 6.15262401e-09 -5.75063858e-09 -2.35150523e-31] [ 6.15262401e-09 5.75063858e-09 0.00000000e+00] [-6.15262401e-09 -5.75063858e-09 0.00000000e+00] [-6.15262401e-09 5.75063858e-09 4.70301046e-31] [ 6.15262401e-09 -5.75063858e-09 -4.70301046e-31] [ 6.15262401e-09 5.75063858e-09 4.70301046e-31] [-6.15262401e-09 -5.75063858e-09 -4.70301046e-31] [-1.58918515e-09 -2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 -2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 -2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 -2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 2.71243614e-09 -1.69583978e-09] [ 1.58918515e-09 2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 -2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 -2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 -2.71243614e-09 -1.69583978e-09] [-1.58918515e-09 2.71243614e-09 1.69583978e-09] [ 1.58918515e-09 -2.71243614e-09 1.69583978e-09] [-5.62806522e-10 9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 -9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 -9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 -9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 -9.47595996e-10 -2.64767746e-10] [ 5.62806522e-10 -9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 -9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 -9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 9.47595996e-10 -2.64767746e-10] [-5.62806522e-10 -9.47595996e-10 2.64767746e-10] [ 5.62806522e-10 9.47595996e-10 2.64767746e-10] [ 4.11360180e-09 1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 -1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 -1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 -1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 -1.27745573e-09 6.44838827e-09] [-4.11360180e-09 -1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 -1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 -1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 1.27745573e-09 6.44838827e-09] [ 4.11360180e-09 -1.27745573e-09 -6.44838827e-09] [-4.11360180e-09 1.27745573e-09 -6.44838827e-09]] stress = [ 3.11046802e-11 -4.86194107e-12 5.02426909e-11 0.00000000e+00 0.00000000e+00 -2.53148423e-34] energy per atom = -3.489604957633078 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0