element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP36_156_7a6b5c_7a6b5c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7984', '14.705981', '0.20830085', '0.31944041', '0.48607715', '0.59722565', '0.7639261', '0.93052555', '0.041666996', '3.0787031e-06', '0.88888906', '0.72222939', '0.55556811', '0.44443115', '0.27777724', '0.16665892', '0.70830175', '0.819445', '0.98614529', '0.37499897', '0.15277928', '0.54170475', '0.94444759', '0.77778714', '0.66665821', '0.50000093', '0.33332813', '0.11111334', '0.097226755', '0.26392329', '0.43055609', '0.65277928', '0.87500109', '0.22222294', '0.38888899', '0.6111128', '0.83333021', '0.055558513'] Parameter values for parameter set 1: ['3.7985', '14.705041', '0.9861378', '0.81944618', '0.70830653', '0.15277863', '0.31941664', '0.43056936', '0.59719823', '0.9444466', '0.7777837', '0.66666192', '0.5555495', '0.38889602', '0.2777753', '0.11111505', '0.20833202', '0.041666577', '0.37502972', '0.5416705', '0.76391957', '0.93053214', '1.2955625e-06', '0.16666622', '0.3333312', '0.49999769', '0.72222675', '0.88889045', '0.65280843', '0.097226332', '0.26388907', '0.48611297', '0.87500115', '0.83332928', '0.61111161', '0.44444709', '0.2222193', '0.055559172'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20830085] [0. 0. 0.31944041] [0. 0. 0.48607715] [0. 0. 0.59722565] [0. 0. 0.7639261 ] [0. 0. 0.93052555] [0. 0. 0.041667 ] [0.33333333 0.66666667 0.70830175] [0.33333333 0.66666667 0.819445 ] [0.33333333 0.66666667 0.98614529] [0.33333333 0.66666667 0.37499897] [0.33333333 0.66666667 0.15277928] [0.33333333 0.66666667 0.54170475] [0.66666667 0.33333333 0.09722675] [0.66666667 0.33333333 0.26392329] [0.66666667 0.33333333 0.43055609] [0.66666667 0.33333333 0.65277928] [0.66666667 0.33333333 0.87500109] [0. 0. 0. ] [0. 0. 0.88888906] [0. 0. 0.72222939] [0. 0. 0.55556811] [0. 0. 0.44443115] [0. 0. 0.27777724] [0. 0. 0.16665892] [0.33333333 0.66666667 0.94444759] [0.33333333 0.66666667 0.77778714] [0.33333333 0.66666667 0.66665821] [0.33333333 0.66666667 0.50000093] [0.33333333 0.66666667 0.33332813] [0.33333333 0.66666667 0.11111334] [0.66666667 0.33333333 0.22222294] [0.66666667 0.33333333 0.38888899] [0.66666667 0.33333333 0.6111128 ] [0.66666667 0.33333333 0.83333021] [0.66666667 0.33333333 0.05555851]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8592]] ========================================= Step Time Energy fmax BFGS: 0 11:49:25 -110.816289 0.204234 BFGS: 1 11:49:26 -110.818121 0.199283 BFGS: 2 11:49:26 -110.839533 0.184299 BFGS: 3 11:49:26 -110.852850 0.238271 BFGS: 4 11:49:26 -110.864628 0.240682 BFGS: 5 11:49:26 -110.874523 0.165496 BFGS: 6 11:49:26 -110.878109 0.071290 BFGS: 7 11:49:26 -110.879008 0.050746 BFGS: 8 11:49:26 -110.879554 0.032767 BFGS: 9 11:49:26 -110.879850 0.025248 BFGS: 10 11:49:26 -110.880028 0.019731 BFGS: 11 11:49:26 -110.880087 0.011143 BFGS: 12 11:49:26 -110.880107 0.009355 BFGS: 13 11:49:26 -110.880117 0.006097 BFGS: 14 11:49:26 -110.880122 0.004464 BFGS: 15 11:49:26 -110.880126 0.005461 BFGS: 16 11:49:26 -110.880130 0.005064 BFGS: 17 11:49:26 -110.880133 0.003234 BFGS: 18 11:49:26 -110.880135 0.001579 BFGS: 19 11:49:26 -110.880135 0.001607 BFGS: 20 11:49:26 -110.880136 0.001608 BFGS: 21 11:49:26 -110.880136 0.001723 BFGS: 22 11:49:26 -110.880137 0.001730 BFGS: 23 11:49:26 -110.880137 0.001638 BFGS: 24 11:49:26 -110.880138 0.001513 BFGS: 25 11:49:26 -110.880138 0.001394 BFGS: 26 11:49:26 -110.880138 0.001284 BFGS: 27 11:49:26 -110.880139 0.001558 BFGS: 28 11:49:26 -110.880140 0.002001 BFGS: 29 11:49:26 -110.880140 0.001911 BFGS: 30 11:49:26 -110.880141 0.001991 BFGS: 31 11:49:26 -110.880142 0.001704 BFGS: 32 11:49:26 -110.880143 0.002218 BFGS: 33 11:49:26 -110.880144 0.002560 BFGS: 34 11:49:26 -110.880145 0.002659 BFGS: 35 11:49:26 -110.880147 0.002494 BFGS: 36 11:49:26 -110.880148 0.001987 BFGS: 37 11:49:26 -110.880148 0.001440 BFGS: 38 11:49:26 -110.880148 0.001117 BFGS: 39 11:49:26 -110.880148 0.001138 BFGS: 40 11:49:26 -110.880149 0.001041 BFGS: 41 11:49:26 -110.880149 0.000537 BFGS: 42 11:49:26 -110.880149 0.000304 BFGS: 43 11:49:26 -110.880149 0.000205 BFGS: 44 11:49:26 -110.880149 0.000207 BFGS: 45 11:49:26 -110.880149 0.000158 BFGS: 46 11:49:26 -110.880149 0.000111 BFGS: 47 11:49:26 -110.880149 0.000068 BFGS: 48 11:49:26 -110.880149 0.000065 BFGS: 49 11:49:26 -110.880149 0.000056 BFGS: 50 11:49:26 -110.880149 0.000092 BFGS: 51 11:49:26 -110.880149 0.000111 BFGS: 52 11:49:26 -110.880149 0.000097 BFGS: 53 11:49:26 -110.880149 0.000054 BFGS: 54 11:49:26 -110.880149 0.000027 BFGS: 55 11:49:26 -110.880149 0.000010 BFGS: 56 11:49:26 -110.880149 0.000005 BFGS: 57 11:49:26 -110.880149 0.000002 BFGS: 58 11:49:26 -110.880149 0.000002 BFGS: 59 11:49:26 -110.880149 0.000002 BFGS: 60 11:49:26 -110.880149 0.000003 BFGS: 61 11:49:26 -110.880149 0.000004 BFGS: 62 11:49:26 -110.880149 0.000005 BFGS: 63 11:49:26 -110.880149 0.000006 BFGS: 64 11:49:26 -110.880149 0.000005 BFGS: 65 11:49:26 -110.880149 0.000003 BFGS: 66 11:49:26 -110.880149 0.000002 BFGS: 67 11:49:26 -110.880149 0.000002 BFGS: 68 11:49:26 -110.880149 0.000002 BFGS: 69 11:49:26 -110.880149 0.000002 BFGS: 70 11:49:26 -110.880149 0.000003 BFGS: 71 11:49:26 -110.880149 0.000003 BFGS: 72 11:49:26 -110.880149 0.000002 BFGS: 73 11:49:26 -110.880149 0.000003 BFGS: 74 11:49:27 -110.880149 0.000003 BFGS: 75 11:49:27 -110.880149 0.000003 BFGS: 76 11:49:27 -110.880149 0.000002 BFGS: 77 11:49:27 -110.880149 0.000001 BFGS: 78 11:49:27 -110.880149 0.000001 BFGS: 79 11:49:27 -110.880149 0.000001 BFGS: 80 11:49:27 -110.880149 0.000001 BFGS: 81 11:49:27 -110.880149 0.000001 BFGS: 82 11:49:27 -110.880149 0.000001 BFGS: 83 11:49:27 -110.880149 0.000000 BFGS: 84 11:49:27 -110.880149 0.000000 BFGS: 85 11:49:27 -110.880149 0.000000 BFGS: 86 11:49:27 -110.880149 0.000000 BFGS: 87 11:49:27 -110.880149 0.000000 BFGS: 88 11:49:27 -110.880149 0.000000 BFGS: 89 11:49:27 -110.880149 0.000000 BFGS: 90 11:49:27 -110.880149 0.000000 BFGS: 91 11:49:27 -110.880149 0.000000 BFGS: 92 11:49:27 -110.880149 0.000000 BFGS: 93 11:49:27 -110.880149 0.000000 BFGS: 94 11:49:27 -110.880149 0.000000 BFGS: 95 11:49:27 -110.880149 0.000000 BFGS: 96 11:49:27 -110.880149 0.000000 BFGS: 97 11:49:27 -110.880149 0.000000 BFGS: 98 11:49:27 -110.880149 0.000000 BFGS: 99 11:49:27 -110.880149 0.000000 BFGS: 100 11:49:27 -110.880149 0.000000 BFGS: 101 11:49:27 -110.880149 0.000000 BFGS: 102 11:49:27 -110.880149 0.000000 BFGS: 103 11:49:27 -110.880149 0.000000 BFGS: 104 11:49:27 -110.880149 0.000000 BFGS: 105 11:49:27 -110.880149 0.000000 BFGS: 106 11:49:27 -110.880149 0.000000 BFGS: 107 11:49:27 -110.880149 0.000000 BFGS: 108 11:49:27 -110.880149 0.000000 BFGS: 109 11:49:27 -110.880149 0.000000 BFGS: 110 11:49:27 -110.880149 0.000000 BFGS: 111 11:49:27 -110.880149 0.000000 BFGS: 112 11:49:27 -110.880149 0.000000 BFGS: 113 11:49:27 -110.880149 0.000000 BFGS: 114 11:49:27 -110.880149 0.000000 BFGS: 115 11:49:27 -110.880149 0.000000 BFGS: 116 11:49:27 -110.880149 0.000000 BFGS: 117 11:49:27 -110.880149 0.000000 BFGS: 118 11:49:27 -110.880149 0.000000 BFGS: 119 11:49:27 -110.880149 0.000000 BFGS: 120 11:49:27 -110.880149 0.000000 BFGS: 121 11:49:27 -110.880149 0.000000 BFGS: 122 11:49:27 -110.880149 0.000000 BFGS: 123 11:49:27 -110.880149 0.000000 BFGS: 124 11:49:27 -110.880149 0.000000 BFGS: 125 11:49:27 -110.880149 0.000000 BFGS: 126 11:49:27 -110.880149 0.000000 BFGS: 127 11:49:27 -110.880149 0.000000 BFGS: 128 11:49:27 -110.880149 0.000000 BFGS: 129 11:49:27 -110.880149 0.000000 BFGS: 130 11:49:27 -110.880149 0.000000 BFGS: 131 11:49:27 -110.880149 0.000000 BFGS: 132 11:49:27 -110.880149 0.000000 BFGS: 133 11:49:27 -110.880149 0.000000 BFGS: 134 11:49:27 -110.880149 0.000000 BFGS: 135 11:49:28 -110.880149 0.000000 BFGS: 136 11:49:28 -110.880149 0.000000 BFGS: 137 11:49:28 -110.880149 0.000000 BFGS: 138 11:49:28 -110.880149 0.000000 BFGS: 139 11:49:28 -110.880149 0.000000 BFGS: 140 11:49:28 -110.880149 0.000000 BFGS: 141 11:49:28 -110.880149 0.000000 BFGS: 142 11:49:28 -110.880149 0.000000 BFGS: 143 11:49:28 -110.880149 0.000000 BFGS: 144 11:49:28 -110.880149 0.000000 BFGS: 145 11:49:28 -110.880149 0.000000 BFGS: 146 11:49:28 -110.880149 0.000000 BFGS: 147 11:49:28 -110.880149 0.000000 Minimization converged after 147 steps. Maximum force component: 9.840541150278775e-09 eV/Angstrom Maximum stress component: 9.175967879779856e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 1.94385134e-39 2.08334081e-01] [0.00000000e+00 6.78319933e-36 3.19445192e-01] [1.44810396e-36 0.00000000e+00 4.86111859e-01] [0.00000000e+00 2.20359751e-36 5.97222970e-01] [4.59212302e-36 0.00000000e+00 7.63889636e-01] [0.00000000e+00 3.04251764e-36 9.30556303e-01] [6.33389033e-36 0.00000000e+00 4.16674143e-02] [3.33333333e-01 6.66666667e-01 7.08334081e-01] [3.33333333e-01 6.66666667e-01 8.19445192e-01] [3.33333333e-01 6.66666667e-01 9.86111859e-01] [3.33333333e-01 6.66666667e-01 3.75000748e-01] [3.33333333e-01 6.66666667e-01 1.52778525e-01] [3.33333333e-01 6.66666667e-01 5.41667414e-01] [6.66666667e-01 3.33333333e-01 9.72229699e-02] [6.66666667e-01 3.33333333e-01 2.63889636e-01] [6.66666667e-01 3.33333333e-01 4.30556303e-01] [6.66666667e-01 3.33333333e-01 6.52778525e-01] [6.66666667e-01 3.33333333e-01 8.75000748e-01] [2.10509141e-37 0.00000000e+00 7.47573303e-07] [0.00000000e+00 2.02952190e-36 8.88889637e-01] [2.10858317e-36 0.00000000e+00 7.22222970e-01] [0.00000000e+00 1.37507202e-36 5.55556303e-01] [0.00000000e+00 4.44354490e-36 4.44445192e-01] [9.16488357e-37 0.00000000e+00 2.77778525e-01] [0.00000000e+00 1.75398145e-37 1.66667414e-01] [3.33333333e-01 6.66666667e-01 9.44445192e-01] [3.33333333e-01 6.66666667e-01 7.77778525e-01] [3.33333333e-01 6.66666667e-01 6.66667414e-01] [3.33333333e-01 6.66666667e-01 5.00000748e-01] [3.33333333e-01 6.66666667e-01 3.33334081e-01] [3.33333333e-01 6.66666667e-01 1.11111859e-01] [6.66666667e-01 3.33333333e-01 2.22222970e-01] [6.66666667e-01 3.33333333e-01 3.88889637e-01] [6.66666667e-01 3.33333333e-01 6.11111859e-01] [6.66666667e-01 3.33333333e-01 8.33334081e-01] [6.66666667e-01 3.33333333e-01 5.55563032e-02]] cellpar = Cell([[3.8226184424957763, 1.2819950990073021e-18, 8.516908667278163e-38], [-1.9113092212478882, 3.310484680176252, 1.6939693973534324e-37], [1.251806237580519e-36, 3.6083405379424905e-36, 56.180787993078106]]) forces = [[ 2.01034283e-30 -1.74100796e-30 3.86953995e-09] [-3.43548021e-47 -9.90279656e-47 -1.54183594e-09] [ 1.85935616e-46 5.35960759e-46 8.34474946e-09] [-1.16574059e-46 -3.36025568e-46 -5.23181806e-09] [ 1.23102496e-46 3.54843835e-46 5.52481288e-09] [-1.23065795e-47 -3.54738044e-47 -5.52316574e-10] [-2.01034283e-30 1.74100796e-30 1.01207999e-09] [ 8.21125654e-47 2.36690064e-46 3.68519383e-09] [-3.79436442e-47 -1.09372829e-46 -1.70290239e-09] [ 4.02068566e-30 -3.48201592e-30 9.84054115e-09] [-1.52700303e-46 -4.40159728e-46 -6.85315593e-09] [-4.34650124e-47 -1.25288213e-46 -1.95070017e-09] [-1.29371096e-47 -3.72913121e-47 -5.80614627e-10] [ 8.04137132e-30 -6.96403184e-30 -6.22201329e-09] [-2.01034283e-30 1.74100796e-30 4.83270846e-09] [ 2.01034283e-30 -1.74100796e-30 7.84539684e-10] [-3.06225538e-47 -8.82697331e-47 -1.37433347e-09] [-1.69405094e-46 -4.88311410e-46 -7.60286328e-09] [ 8.20028593e-47 2.36373835e-46 3.68027025e-09] [-9.74781106e-47 -2.80981359e-46 -4.37479612e-09] [ 1.02670188e-46 2.95947561e-46 4.60781542e-09] [-1.12776876e-46 -3.25080160e-46 -5.06140131e-09] [ 2.01034283e-30 -1.74100796e-30 6.55326189e-09] [ 3.75428536e-47 1.08217547e-46 1.68491499e-09] [ 9.53270653e-48 2.74780956e-47 4.27825768e-10] [ 1.38078174e-46 3.98011336e-46 6.19691802e-09] [ 3.76249559e-47 1.08454208e-46 1.68859973e-09] [ 3.79742052e-47 1.09460921e-46 1.70427396e-09] [ 7.74316545e-47 2.23197304e-46 3.47511558e-09] [-1.54163135e-46 -4.44376352e-46 -6.91880751e-09] [-8.50402034e-47 -2.45129002e-46 -3.81658558e-09] [-2.01034283e-30 1.74100796e-30 4.38880603e-09] [-9.32859900e-47 -2.68897541e-46 -4.18665467e-09] [-2.01034283e-30 1.74100796e-30 -3.92667762e-09] [-1.40971450e-46 -4.06351224e-46 -6.32676758e-09] [ 2.01034283e-30 -1.74100796e-30 -4.07772256e-09]] stress = [ 9.17596788e-12 9.17596788e-12 7.44194342e-13 -3.53459598e-34 -1.02220107e-45 2.44877798e-27] energy per atom = -3.0800041305458774 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.9861378 ] [0. 0. 0.81944618] [0. 0. 0.70830653] [0. 0. 0.15277863] [0. 0. 0.31941664] [0. 0. 0.43056936] [0. 0. 0.59719823] [0.33333333 0.66666667 0.20833202] [0.33333333 0.66666667 0.04166658] [0.33333333 0.66666667 0.37502972] [0.33333333 0.66666667 0.5416705 ] [0.33333333 0.66666667 0.76391957] [0.33333333 0.66666667 0.93053214] [0.66666667 0.33333333 0.65280843] [0.66666667 0.33333333 0.09722633] [0.66666667 0.33333333 0.26388907] [0.66666667 0.33333333 0.48611297] [0.66666667 0.33333333 0.87500115] [0. 0. 0.9444466 ] [0. 0. 0.7777837 ] [0. 0. 0.66666192] [0. 0. 0.5555495 ] [0. 0. 0.38889602] [0. 0. 0.2777753 ] [0. 0. 0.11111505] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.16666622] [0.33333333 0.66666667 0.3333312 ] [0.33333333 0.66666667 0.49999769] [0.33333333 0.66666667 0.72222675] [0.33333333 0.66666667 0.88889045] [0.66666667 0.33333333 0.83332928] [0.66666667 0.33333333 0.61111161] [0.66666667 0.33333333 0.44444709] [0.66666667 0.33333333 0.2222193 ] [0.66666667 0.33333333 0.05555917]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 55.8571]] ========================================= Step Time Energy fmax BFGS: 0 11:49:31 -110.816459 0.203723 BFGS: 1 11:49:32 -110.818265 0.198861 BFGS: 2 11:49:32 -110.840156 0.182778 BFGS: 3 11:49:32 -110.853895 0.222256 BFGS: 4 11:49:32 -110.865363 0.225843 BFGS: 5 11:49:32 -110.874753 0.173204 BFGS: 6 11:49:32 -110.878372 0.092067 BFGS: 7 11:49:32 -110.879254 0.063814 BFGS: 8 11:49:32 -110.879691 0.041133 BFGS: 9 11:49:32 -110.879915 0.030843 BFGS: 10 11:49:32 -110.880059 0.018227 BFGS: 11 11:49:32 -110.880108 0.011047 BFGS: 12 11:49:32 -110.880124 0.007406 BFGS: 13 11:49:32 -110.880130 0.005417 BFGS: 14 11:49:32 -110.880132 0.003167 BFGS: 15 11:49:32 -110.880134 0.002860 BFGS: 16 11:49:32 -110.880136 0.002992 BFGS: 17 11:49:32 -110.880137 0.002067 BFGS: 18 11:49:32 -110.880138 0.001428 BFGS: 19 11:49:32 -110.880138 0.001348 BFGS: 20 11:49:32 -110.880139 0.001427 BFGS: 21 11:49:32 -110.880139 0.001502 BFGS: 22 11:49:32 -110.880139 0.001530 BFGS: 23 11:49:32 -110.880140 0.001483 BFGS: 24 11:49:32 -110.880140 0.001412 BFGS: 25 11:49:32 -110.880140 0.001688 BFGS: 26 11:49:32 -110.880141 0.001553 BFGS: 27 11:49:32 -110.880142 0.002724 BFGS: 28 11:49:32 -110.880142 0.003809 BFGS: 29 11:49:32 -110.880144 0.003864 BFGS: 30 11:49:32 -110.880145 0.002557 BFGS: 31 11:49:32 -110.880145 0.001201 BFGS: 32 11:49:32 -110.880145 0.001319 BFGS: 33 11:49:33 -110.880146 0.001381 BFGS: 34 11:49:33 -110.880146 0.001535 BFGS: 35 11:49:33 -110.880147 0.001629 BFGS: 36 11:49:33 -110.880147 0.001436 BFGS: 37 11:49:33 -110.880148 0.001307 BFGS: 38 11:49:33 -110.880148 0.000937 BFGS: 39 11:49:33 -110.880148 0.000952 BFGS: 40 11:49:33 -110.880148 0.000952 BFGS: 41 11:49:33 -110.880148 0.000787 BFGS: 42 11:49:33 -110.880149 0.000551 BFGS: 43 11:49:33 -110.880149 0.000397 BFGS: 44 11:49:33 -110.880149 0.000356 BFGS: 45 11:49:33 -110.880149 0.000323 BFGS: 46 11:49:33 -110.880149 0.000271 BFGS: 47 11:49:33 -110.880149 0.000155 BFGS: 48 11:49:33 -110.880149 0.000166 BFGS: 49 11:49:33 -110.880149 0.000151 BFGS: 50 11:49:33 -110.880149 0.000133 BFGS: 51 11:49:33 -110.880149 0.000115 BFGS: 52 11:49:33 -110.880149 0.000097 BFGS: 53 11:49:33 -110.880149 0.000069 BFGS: 54 11:49:33 -110.880149 0.000038 BFGS: 55 11:49:33 -110.880149 0.000019 BFGS: 56 11:49:33 -110.880149 0.000018 BFGS: 57 11:49:33 -110.880149 0.000015 BFGS: 58 11:49:33 -110.880149 0.000029 BFGS: 59 11:49:33 -110.880149 0.000044 BFGS: 60 11:49:33 -110.880149 0.000051 BFGS: 61 11:49:33 -110.880149 0.000040 BFGS: 62 11:49:33 -110.880149 0.000017 BFGS: 63 11:49:33 -110.880149 0.000005 BFGS: 64 11:49:33 -110.880149 0.000002 BFGS: 65 11:49:33 -110.880149 0.000001 BFGS: 66 11:49:33 -110.880149 0.000001 BFGS: 67 11:49:33 -110.880149 0.000000 BFGS: 68 11:49:33 -110.880149 0.000000 BFGS: 69 11:49:33 -110.880149 0.000000 BFGS: 70 11:49:33 -110.880149 0.000000 BFGS: 71 11:49:33 -110.880149 0.000000 BFGS: 72 11:49:33 -110.880149 0.000000 BFGS: 73 11:49:33 -110.880149 0.000000 BFGS: 74 11:49:33 -110.880149 0.000000 BFGS: 75 11:49:33 -110.880149 0.000000 BFGS: 76 11:49:33 -110.880149 0.000000 BFGS: 77 11:49:33 -110.880149 0.000000 BFGS: 78 11:49:33 -110.880149 0.000000 BFGS: 79 11:49:33 -110.880149 0.000000 BFGS: 80 11:49:33 -110.880149 0.000000 BFGS: 81 11:49:33 -110.880149 0.000000 BFGS: 82 11:49:33 -110.880149 0.000000 BFGS: 83 11:49:33 -110.880149 0.000000 BFGS: 84 11:49:33 -110.880149 0.000000 BFGS: 85 11:49:33 -110.880149 0.000000 BFGS: 86 11:49:33 -110.880149 0.000000 BFGS: 87 11:49:33 -110.880149 0.000000 BFGS: 88 11:49:33 -110.880149 0.000000 BFGS: 89 11:49:33 -110.880149 0.000000 BFGS: 90 11:49:33 -110.880149 0.000000 BFGS: 91 11:49:33 -110.880149 0.000000 BFGS: 92 11:49:34 -110.880149 0.000000 BFGS: 93 11:49:34 -110.880149 0.000000 BFGS: 94 11:49:34 -110.880149 0.000000 BFGS: 95 11:49:34 -110.880149 0.000000 BFGS: 96 11:49:34 -110.880149 0.000000 BFGS: 97 11:49:34 -110.880149 0.000000 BFGS: 98 11:49:34 -110.880149 0.000000 BFGS: 99 11:49:34 -110.880149 0.000000 BFGS: 100 11:49:34 -110.880149 0.000000 BFGS: 101 11:49:34 -110.880149 0.000000 BFGS: 102 11:49:34 -110.880149 0.000000 BFGS: 103 11:49:34 -110.880149 0.000000 BFGS: 104 11:49:34 -110.880149 0.000000 BFGS: 105 11:49:34 -110.880149 0.000000 BFGS: 106 11:49:34 -110.880149 0.000000 BFGS: 107 11:49:34 -110.880149 0.000000 BFGS: 108 11:49:34 -110.880149 0.000000 BFGS: 109 11:49:34 -110.880149 0.000000 BFGS: 110 11:49:34 -110.880149 0.000000 BFGS: 111 11:49:34 -110.880149 0.000000 BFGS: 112 11:49:34 -110.880149 0.000000 BFGS: 113 11:49:34 -110.880149 0.000000 BFGS: 114 11:49:34 -110.880149 0.000000 BFGS: 115 11:49:34 -110.880149 0.000000 BFGS: 116 11:49:34 -110.880149 0.000000 BFGS: 117 11:49:34 -110.880149 0.000000 BFGS: 118 11:49:34 -110.880149 0.000000 BFGS: 119 11:49:34 -110.880149 0.000000 BFGS: 120 11:49:34 -110.880149 0.000000 BFGS: 121 11:49:34 -110.880149 0.000000 BFGS: 122 11:49:34 -110.880149 0.000000 BFGS: 123 11:49:34 -110.880149 0.000000 BFGS: 124 11:49:34 -110.880149 0.000000 BFGS: 125 11:49:34 -110.880149 0.000000 BFGS: 126 11:49:34 -110.880149 0.000000 BFGS: 127 11:49:34 -110.880149 0.000000 BFGS: 128 11:49:34 -110.880149 0.000000 BFGS: 129 11:49:34 -110.880149 0.000000 BFGS: 130 11:49:34 -110.880149 0.000000 BFGS: 131 11:49:34 -110.880149 0.000000 BFGS: 132 11:49:34 -110.880149 0.000000 BFGS: 133 11:49:34 -110.880149 0.000000 BFGS: 134 11:49:34 -110.880149 0.000000 BFGS: 135 11:49:34 -110.880149 0.000000 BFGS: 136 11:49:34 -110.880149 0.000000 BFGS: 137 11:49:34 -110.880149 0.000000 BFGS: 138 11:49:34 -110.880149 0.000000 BFGS: 139 11:49:34 -110.880149 0.000000 BFGS: 140 11:49:34 -110.880149 0.000000 BFGS: 141 11:49:34 -110.880149 0.000000 BFGS: 142 11:49:34 -110.880149 0.000000 BFGS: 143 11:49:34 -110.880149 0.000000 BFGS: 144 11:49:34 -110.880149 0.000000 BFGS: 145 11:49:34 -110.880149 0.000000 BFGS: 146 11:49:34 -110.880149 0.000000 BFGS: 147 11:49:34 -110.880149 0.000000 BFGS: 148 11:49:34 -110.880149 0.000000 BFGS: 149 11:49:34 -110.880149 0.000000 BFGS: 150 11:49:34 -110.880149 0.000000 BFGS: 151 11:49:34 -110.880149 0.000000 BFGS: 152 11:49:34 -110.880149 0.000000 BFGS: 153 11:49:34 -110.880149 0.000000 BFGS: 154 11:49:34 -110.880149 0.000000 BFGS: 155 11:49:35 -110.880149 0.000000 BFGS: 156 11:49:35 -110.880149 0.000000 BFGS: 157 11:49:35 -110.880149 0.000000 BFGS: 158 11:49:35 -110.880149 0.000000 BFGS: 159 11:49:35 -110.880149 0.000000 BFGS: 160 11:49:35 -110.880149 0.000000 BFGS: 161 11:49:35 -110.880149 0.000000 BFGS: 162 11:49:35 -110.880149 0.000000 BFGS: 163 11:49:35 -110.880149 0.000000 BFGS: 164 11:49:35 -110.880149 0.000000 BFGS: 165 11:49:35 -110.880149 0.000000 BFGS: 166 11:49:35 -110.880149 0.000000 BFGS: 167 11:49:35 -110.880149 0.000000 BFGS: 168 11:49:35 -110.880149 0.000000 BFGS: 169 11:49:35 -110.880149 0.000000 BFGS: 170 11:49:35 -110.880149 0.000000 BFGS: 171 11:49:35 -110.880149 0.000000 BFGS: 172 11:49:35 -110.880149 0.000000 BFGS: 173 11:49:35 -110.880149 0.000000 BFGS: 174 11:49:35 -110.880149 0.000000 BFGS: 175 11:49:35 -110.880149 0.000000 BFGS: 176 11:49:35 -110.880149 0.000000 BFGS: 177 11:49:35 -110.880149 0.000000 BFGS: 178 11:49:35 -110.880149 0.000000 BFGS: 179 11:49:35 -110.880149 0.000000 BFGS: 180 11:49:35 -110.880149 0.000000 BFGS: 181 11:49:35 -110.880149 0.000000 BFGS: 182 11:49:35 -110.880149 0.000000 BFGS: 183 11:49:35 -110.880149 0.000000 BFGS: 184 11:49:35 -110.880149 0.000000 BFGS: 185 11:49:35 -110.880149 0.000000 BFGS: 186 11:49:35 -110.880149 0.000000 BFGS: 187 11:49:35 -110.880149 0.000000 BFGS: 188 11:49:35 -110.880149 0.000000 BFGS: 189 11:49:35 -110.880149 0.000000 BFGS: 190 11:49:35 -110.880149 0.000000 BFGS: 191 11:49:35 -110.880149 0.000000 BFGS: 192 11:49:35 -110.880149 0.000000 BFGS: 193 11:49:35 -110.880149 0.000000 BFGS: 194 11:49:35 -110.880149 0.000000 BFGS: 195 11:49:35 -110.880149 0.000000 BFGS: 196 11:49:35 -110.880149 0.000000 BFGS: 197 11:49:35 -110.880149 0.000000 BFGS: 198 11:49:35 -110.880149 0.000000 BFGS: 199 11:49:35 -110.880149 0.000000 BFGS: 200 11:49:35 -110.880149 0.000000 BFGS: 201 11:49:35 -110.880149 0.000000 BFGS: 202 11:49:36 -110.880149 0.000000 BFGS: 203 11:49:36 -110.880149 0.000000 BFGS: 204 11:49:36 -110.880149 0.000000 BFGS: 205 11:49:36 -110.880149 0.000000 BFGS: 206 11:49:36 -110.880149 0.000000 BFGS: 207 11:49:36 -110.880149 0.000000 BFGS: 208 11:49:36 -110.880149 0.000000 BFGS: 209 11:49:36 -110.880149 0.000000 BFGS: 210 11:49:36 -110.880149 0.000000 BFGS: 211 11:49:36 -110.880149 0.000000 BFGS: 212 11:49:36 -110.880149 0.000000 BFGS: 213 11:49:36 -110.880149 0.000000 BFGS: 214 11:49:36 -110.880149 0.000000 BFGS: 215 11:49:36 -110.880149 0.000000 BFGS: 216 11:49:36 -110.880149 0.000000 BFGS: 217 11:49:36 -110.880149 0.000000 BFGS: 218 11:49:36 -110.880149 0.000000 BFGS: 219 11:49:36 -110.880149 0.000000 BFGS: 220 11:49:36 -110.880149 0.000000 BFGS: 221 11:49:36 -110.880149 0.000000 BFGS: 222 11:49:36 -110.880149 0.000000 BFGS: 223 11:49:36 -110.880149 0.000000 BFGS: 224 11:49:36 -110.880149 0.000000 BFGS: 225 11:49:36 -110.880149 0.000000 BFGS: 226 11:49:36 -110.880149 0.000000 BFGS: 227 11:49:36 -110.880149 0.000000 BFGS: 228 11:49:36 -110.880149 0.000000 BFGS: 229 11:49:36 -110.880149 0.000000 BFGS: 230 11:49:36 -110.880149 0.000000 BFGS: 231 11:49:36 -110.880149 0.000000 BFGS: 232 11:49:36 -110.880149 0.000000 BFGS: 233 11:49:36 -110.880149 0.000000 BFGS: 234 11:49:36 -110.880149 0.000000 BFGS: 235 11:49:36 -110.880149 0.000000 BFGS: 236 11:49:36 -110.880149 0.000000 BFGS: 237 11:49:36 -110.880149 0.000000 BFGS: 238 11:49:36 -110.880149 0.000000 BFGS: 239 11:49:36 -110.880149 0.000000 BFGS: 240 11:49:36 -110.880149 0.000000 BFGS: 241 11:49:36 -110.880149 0.000000 BFGS: 242 11:49:36 -110.880149 0.000000 BFGS: 243 11:49:36 -110.880149 0.000000 BFGS: 244 11:49:36 -110.880149 0.000000 BFGS: 245 11:49:36 -110.880149 0.000000 BFGS: 246 11:49:36 -110.880149 0.000000 BFGS: 247 11:49:36 -110.880149 0.000000 BFGS: 248 11:49:36 -110.880149 0.000000 BFGS: 249 11:49:36 -110.880149 0.000000 BFGS: 250 11:49:36 -110.880149 0.000000 BFGS: 251 11:49:36 -110.880149 0.000000 BFGS: 252 11:49:36 -110.880149 0.000000 BFGS: 253 11:49:36 -110.880149 0.000000 BFGS: 254 11:49:36 -110.880149 0.000000 BFGS: 255 11:49:36 -110.880149 0.000000 BFGS: 256 11:49:36 -110.880149 0.000000 BFGS: 257 11:49:36 -110.880149 0.000000 BFGS: 258 11:49:36 -110.880149 0.000000 BFGS: 259 11:49:36 -110.880149 0.000000 BFGS: 260 11:49:36 -110.880149 0.000000 BFGS: 261 11:49:36 -110.880149 0.000000 BFGS: 262 11:49:36 -110.880149 0.000000 BFGS: 263 11:49:36 -110.880149 0.000000 BFGS: 264 11:49:36 -110.880149 0.000000 BFGS: 265 11:49:37 -110.880149 0.000000 BFGS: 266 11:49:37 -110.880149 0.000000 BFGS: 267 11:49:37 -110.880149 0.000000 BFGS: 268 11:49:37 -110.880149 0.000000 BFGS: 269 11:49:37 -110.880149 0.000000 BFGS: 270 11:49:37 -110.880149 0.000000 BFGS: 271 11:49:37 -110.880149 0.000000 BFGS: 272 11:49:37 -110.880149 0.000000 BFGS: 273 11:49:37 -110.880149 0.000000 BFGS: 274 11:49:37 -110.880149 0.000000 BFGS: 275 11:49:37 -110.880149 0.000000 BFGS: 276 11:49:37 -110.880149 0.000000 BFGS: 277 11:49:37 -110.880149 0.000000 BFGS: 278 11:49:37 -110.880149 0.000000 BFGS: 279 11:49:37 -110.880149 0.000000 BFGS: 280 11:49:37 -110.880149 0.000000 BFGS: 281 11:49:37 -110.880149 0.000000 BFGS: 282 11:49:37 -110.880149 0.000000 BFGS: 283 11:49:37 -110.880149 0.000000 BFGS: 284 11:49:37 -110.880149 0.000000 BFGS: 285 11:49:37 -110.880149 0.000000 BFGS: 286 11:49:37 -110.880149 0.000000 BFGS: 287 11:49:37 -110.880149 0.000000 BFGS: 288 11:49:37 -110.880149 0.000000 BFGS: 289 11:49:37 -110.880149 0.000000 BFGS: 290 11:49:37 -110.880149 0.000000 BFGS: 291 11:49:37 -110.880149 0.000000 BFGS: 292 11:49:37 -110.880149 0.000000 BFGS: 293 11:49:37 -110.880149 0.000000 BFGS: 294 11:49:37 -110.880149 0.000000 BFGS: 295 11:49:37 -110.880149 0.000000 BFGS: 296 11:49:37 -110.880149 0.000000 BFGS: 297 11:49:37 -110.880149 0.000000 BFGS: 298 11:49:37 -110.880149 0.000000 BFGS: 299 11:49:37 -110.880149 0.000000 BFGS: 300 11:49:37 -110.880149 0.000000 BFGS: 301 11:49:37 -110.880149 0.000000 BFGS: 302 11:49:37 -110.880149 0.000000 BFGS: 303 11:49:37 -110.880149 0.000000 BFGS: 304 11:49:37 -110.880149 0.000000 BFGS: 305 11:49:37 -110.880149 0.000000 BFGS: 306 11:49:37 -110.880149 0.000000 BFGS: 307 11:49:37 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1372 11:49:50 -110.880149 0.000000 BFGS: 1373 11:49:50 -110.880149 0.000000 BFGS: 1374 11:49:50 -110.880149 0.000000 BFGS: 1375 11:49:50 -110.880149 0.000000 BFGS: 1376 11:49:50 -110.880149 0.000000 BFGS: 1377 11:49:50 -110.880149 0.000000 BFGS: 1378 11:49:50 -110.880149 0.000000 BFGS: 1379 11:49:50 -110.880149 0.000000 BFGS: 1380 11:49:50 -110.880149 0.000000 BFGS: 1381 11:49:50 -110.880149 0.000000 BFGS: 1382 11:49:50 -110.880149 0.000000 BFGS: 1383 11:49:50 -110.880149 0.000000 BFGS: 1384 11:49:50 -110.880149 0.000000 BFGS: 1385 11:49:50 -110.880149 0.000000 BFGS: 1386 11:49:50 -110.880149 0.000000 BFGS: 1387 11:49:50 -110.880149 0.000000 BFGS: 1388 11:49:50 -110.880149 0.000000 BFGS: 1389 11:49:50 -110.880149 0.000000 BFGS: 1390 11:49:50 -110.880149 0.000000 BFGS: 1391 11:49:50 -110.880149 0.000000 BFGS: 1392 11:49:50 -110.880149 0.000000 BFGS: 1393 11:49:50 -110.880149 0.000000 BFGS: 1394 11:49:50 -110.880149 0.000000 BFGS: 1395 11:49:50 -110.880149 0.000000 BFGS: 1396 11:49:50 -110.880149 0.000000 BFGS: 1397 11:49:50 -110.880149 0.000000 BFGS: 1398 11:49:50 -110.880149 0.000000 BFGS: 1399 11:49:50 -110.880149 0.000000 BFGS: 1400 11:49:50 -110.880149 0.000000 BFGS: 1401 11:49:50 -110.880149 0.000000 BFGS: 1402 11:49:50 -110.880149 0.000000 BFGS: 1403 11:49:50 -110.880149 0.000000 BFGS: 1404 11:49:50 -110.880149 0.000000 BFGS: 1405 11:49:50 -110.880149 0.000000 BFGS: 1406 11:49:50 -110.880149 0.000000 BFGS: 1407 11:49:50 -110.880149 0.000000 BFGS: 1408 11:49:50 -110.880149 0.000000 BFGS: 1409 11:49:50 -110.880149 0.000000 BFGS: 1410 11:49:50 -110.880149 0.000000 BFGS: 1411 11:49:50 -110.880149 0.000000 BFGS: 1412 11:49:51 -110.880149 0.000000 BFGS: 1413 11:49:51 -110.880149 0.000000 BFGS: 1414 11:49:51 -110.880149 0.000000 Minimization converged after 1414 steps. Maximum force component: 9.930482929021434e-09 eV/Angstrom Maximum stress component: 2.658801768755958e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[8.13309982e-37 0.00000000e+00 9.86112463e-01] [1.89848651e-36 0.00000000e+00 8.19445797e-01] [1.62854947e-37 3.56321725e-37 7.08334686e-01] [0.00000000e+00 1.17643806e-36 1.52779131e-01] [6.23146220e-36 0.00000000e+00 3.19445798e-01] [4.35739217e-36 0.00000000e+00 4.30556909e-01] [9.76452602e-37 0.00000000e+00 5.97223575e-01] [3.33333333e-01 6.66666667e-01 2.08334686e-01] [3.33333333e-01 6.66666667e-01 4.16680190e-02] [3.33333333e-01 6.66666667e-01 3.75001354e-01] [3.33333333e-01 6.66666667e-01 5.41668020e-01] [3.33333333e-01 6.66666667e-01 7.63890241e-01] [3.33333333e-01 6.66666667e-01 9.30556908e-01] [6.66666667e-01 3.33333333e-01 6.52779131e-01] [6.66666667e-01 3.33333333e-01 9.72235748e-02] [6.66666667e-01 3.33333333e-01 2.63890242e-01] [6.66666667e-01 3.33333333e-01 4.86112465e-01] [6.66666667e-01 3.33333333e-01 8.75001352e-01] [5.18421659e-37 0.00000000e+00 9.44445797e-01] [8.11384545e-37 0.00000000e+00 7.77779130e-01] [0.00000000e+00 0.00000000e+00 6.66668019e-01] [0.00000000e+00 0.00000000e+00 5.55556909e-01] [1.90004150e-36 0.00000000e+00 3.88890243e-01] [0.00000000e+00 4.57346355e-36 2.77779131e-01] [2.87448690e-38 0.00000000e+00 1.11112464e-01] [3.33333333e-01 6.66666667e-01 1.35221582e-06] [3.33333333e-01 6.66666667e-01 1.66668020e-01] [3.33333333e-01 6.66666667e-01 3.33334687e-01] [3.33333333e-01 6.66666667e-01 5.00001353e-01] [3.33333333e-01 6.66666667e-01 7.22223575e-01] [3.33333333e-01 6.66666667e-01 8.88890241e-01] [6.66666667e-01 3.33333333e-01 8.33334685e-01] [6.66666667e-01 3.33333333e-01 6.11112464e-01] [6.66666667e-01 3.33333333e-01 4.44445798e-01] [6.66666667e-01 3.33333333e-01 2.22223575e-01] [6.66666667e-01 3.33333333e-01 5.55569080e-02]] cellpar = Cell([[3.822618442299041, -3.640327750575594e-18, -5.669193539842485e-35], [-1.9113092211495204, 3.3104846800058687, -1.1338334483433854e-34], [-8.332449230695257e-34, -2.4055209638845554e-33, 56.180787996418594]]) forces = [[-9.02972085e-44 -2.60681850e-43 6.08820790e-09] [-9.85763593e-44 -2.84583191e-43 6.64642218e-09] [-2.02490780e-44 -5.84576999e-44 1.36527584e-09] [-3.21654853e-29 2.78561274e-29 -1.07001181e-09] [ 1.08676246e-43 3.13740872e-43 -7.32739796e-09] [ 1.47283881e-43 4.25198466e-43 -9.93048293e-09] [-1.87282928e-44 -5.40672972e-44 1.26273826e-09] [ 3.21654853e-29 -2.78561274e-29 -1.04965705e-09] [-3.21654853e-29 2.78561274e-29 3.32287789e-09] [ 3.21654853e-29 -2.78561274e-29 -8.57289438e-09] [ 5.35587710e-44 1.54620500e-43 -3.61115186e-09] [-5.82607510e-44 -1.68194794e-43 3.92817863e-09] [-3.21654853e-29 2.78561274e-29 9.83629862e-09] [-6.57831325e-45 -1.89911393e-44 4.43536842e-10] [-3.33432958e-44 -9.62598088e-44 2.24814167e-09] [ 4.93404640e-44 1.42442537e-43 -3.32673632e-09] [ 1.26887643e-43 3.66315926e-43 -8.55528498e-09] [-1.15912193e-43 -3.34630554e-43 7.81527516e-09] [-9.05220404e-44 -2.61330924e-43 6.10336699e-09] [-8.09348330e-44 -2.33653314e-43 5.45695818e-09] [-4.90583725e-44 -1.41628158e-43 3.30771655e-09] [ 8.26209669e-44 2.38521067e-43 -5.57064423e-09] [ 1.09430835e-43 3.15919319e-43 -7.37827545e-09] [ 1.11572756e-43 3.22102896e-43 -7.52269249e-09] [-3.88211190e-44 -1.12073909e-43 2.61747896e-09] [ 3.21654853e-29 -2.78561274e-29 7.50843213e-09] [ 2.27341106e-44 6.56318187e-44 -1.53282692e-09] [ 9.39877754e-44 2.71336264e-43 -6.33704105e-09] [ 7.15390060e-44 2.06528205e-43 -4.82345301e-09] [ 3.21654853e-29 -2.78561274e-29 7.07848759e-09] [-8.74636894e-44 -2.52501675e-43 5.89716043e-09] [-9.22393786e-44 -2.66288762e-43 6.21915697e-09] [ 3.65513079e-44 1.05521120e-43 -2.46443899e-09] [ 6.94794723e-44 2.00582473e-43 -4.68459081e-09] [-3.21654853e-29 2.78561274e-29 -7.52011583e-09] [ 3.21654853e-29 -2.78561274e-29 4.13198565e-09]] stress = [-2.65880177e-11 -2.65880177e-11 8.49434612e-12 2.24134254e-41 7.76423834e-42 4.93202238e-27] energy per atom = -3.0800041305458925 =============================================== 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