diff --git a/releases/diamond_hpro_deeph_v2/basis/dzp/C.ion b/releases/diamond_hpro_deeph_v2/basis/dzp/C.ion new file mode 100644 index 0000000000000000000000000000000000000000..799041cf644a2e3673f11d99336d27ff4e121b35 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/basis/dzp/C.ion @@ -0,0 +1,6074 @@ + + + +=============================================================================== +C Z= 6 Mass= 12.011 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 1 BasisType=nodes Semic=F +L=0 Nsemic=0 Cnfigmx=2 + i=1 nzeta=2 polorb=0 (2s) + splnorm: 0.15000 + vcte: 40.000 + rinn: -0.90000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 4.5114 4.5114 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively) + splnorm: 0.15000 + vcte: 40.000 + rinn: 4.9464 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.4904 5.4904 + lambdas: 1.0000 1.0000 +L=2 Nsemic=0 Cnfigmx=3 + i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p) +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +=============================================================================== + + + + C pb nrl pcec + ONCVPSP-3.2017-10-31Hamann's oncvpsp + 2s 2.00 r= 1.20/2p 2.00 r= 1.26/ 2s:2p: + + +C # Symbol +C # Label + 6 # Atomic number + 4.00000000000 # Valence charge + 12.0110000000 # Mass + 20.7385038158 # Self energy + 2 5 # Lmax for basis, no. of nl orbitals + 1 4 # Lmax for projectors, no. of nl KB projectors +# PAOs:__________________________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 500 0.9040955461852367E-02 4.511436775464331 # npts, delta, cutoff + 0.000000000000000 0.3649119687949504 + 0.9040955461852367E-02 0.3650800567784303 + 0.1808191092370473E-01 0.3655913180764183 + 0.2712286638555710E-01 0.3664424606783693 + 0.3616382184740947E-01 0.3676320443152070 + 0.4520477730926183E-01 0.3691580582736599 + 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See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 C 1 2 0 0 1 F s 4.511 0 0 0 1 + 2 1 1 C 2 2 0 0 2 F s 4.511 0 0 0 2 + 3 1 1 C 3 2 1 -1 1 F py 5.490 0 0 0 3 + 4 1 1 C 4 2 1 0 1 F pz 5.490 0 0 0 4 + 5 1 1 C 5 2 1 1 1 F px 5.490 0 0 0 5 + 6 1 1 C 6 2 1 -1 2 F py 5.490 0 0 0 6 + 7 1 1 C 7 2 1 0 2 F pz 5.490 0 0 0 7 + 8 1 1 C 8 2 1 1 2 F px 5.490 0 0 0 8 + 9 1 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 0 9 + 10 1 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 0 10 + 11 1 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 0 11 + 12 1 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 0 12 + 13 1 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 0 13 + 14 2 1 C 1 2 0 0 1 F s 4.511 0 0 0 14 + 15 2 1 C 2 2 0 0 2 F s 4.511 0 0 0 15 + 16 2 1 C 3 2 1 -1 1 F py 5.490 0 0 0 16 + 17 2 1 C 4 2 1 0 1 F pz 5.490 0 0 0 17 + 18 2 1 C 5 2 1 1 1 F px 5.490 0 0 0 18 + 19 2 1 C 6 2 1 -1 2 F py 5.490 0 0 0 19 + 20 2 1 C 7 2 1 0 2 F pz 5.490 0 0 0 20 + 21 2 1 C 8 2 1 1 2 F px 5.490 0 0 0 21 + 22 2 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 0 22 + 23 2 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 0 23 + 24 2 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 0 24 + 25 2 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 0 25 + 26 2 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 0 26 + 27 3 1 C 1 2 0 0 1 F s 4.511 1 0 0 1 + 28 3 1 C 2 2 0 0 2 F s 4.511 1 0 0 2 + 29 3 1 C 3 2 1 -1 1 F py 5.490 1 0 0 3 + 30 3 1 C 4 2 1 0 1 F pz 5.490 1 0 0 4 + 31 3 1 C 5 2 1 1 1 F px 5.490 1 0 0 5 + 32 3 1 C 6 2 1 -1 2 F py 5.490 1 0 0 6 + 33 3 1 C 7 2 1 0 2 F pz 5.490 1 0 0 7 + 34 3 1 C 8 2 1 1 2 F px 5.490 1 0 0 8 + 35 3 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 0 9 + 36 3 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 0 10 + 37 3 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 0 11 + 38 3 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 0 12 + 39 3 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 0 13 + 40 4 1 C 1 2 0 0 1 F s 4.511 1 0 0 14 + 41 4 1 C 2 2 0 0 2 F s 4.511 1 0 0 15 + 42 4 1 C 3 2 1 -1 1 F py 5.490 1 0 0 16 + 43 4 1 C 4 2 1 0 1 F pz 5.490 1 0 0 17 + 44 4 1 C 5 2 1 1 1 F px 5.490 1 0 0 18 + 45 4 1 C 6 2 1 -1 2 F py 5.490 1 0 0 19 + 46 4 1 C 7 2 1 0 2 F pz 5.490 1 0 0 20 + 47 4 1 C 8 2 1 1 2 F px 5.490 1 0 0 21 + 48 4 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 0 22 + 49 4 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 0 23 + 50 4 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 0 24 + 51 4 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 0 25 + 52 4 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 0 26 + 53 5 1 C 1 2 0 0 1 F s 4.511 2 0 0 1 + 54 5 1 C 2 2 0 0 2 F s 4.511 2 0 0 2 + 55 5 1 C 3 2 1 -1 1 F py 5.490 2 0 0 3 + 56 5 1 C 4 2 1 0 1 F pz 5.490 2 0 0 4 + 57 5 1 C 5 2 1 1 1 F px 5.490 2 0 0 5 + 58 5 1 C 6 2 1 -1 2 F py 5.490 2 0 0 6 + 59 5 1 C 7 2 1 0 2 F pz 5.490 2 0 0 7 + 60 5 1 C 8 2 1 1 2 F px 5.490 2 0 0 8 + 61 5 1 C 9 3 2 -2 1 T Pdxy 5.490 2 0 0 9 + 62 5 1 C 10 3 2 -1 1 T Pdyz 5.490 2 0 0 10 + 63 5 1 C 11 3 2 0 1 T Pdz2 5.490 2 0 0 11 + 64 5 1 C 12 3 2 1 1 T Pdxz 5.490 2 0 0 12 + 65 5 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 0 0 13 + 66 6 1 C 1 2 0 0 1 F s 4.511 2 0 0 14 + 67 6 1 C 2 2 0 0 2 F s 4.511 2 0 0 15 + 68 6 1 C 3 2 1 -1 1 F py 5.490 2 0 0 16 + 69 6 1 C 4 2 1 0 1 F pz 5.490 2 0 0 17 + 70 6 1 C 5 2 1 1 1 F px 5.490 2 0 0 18 + 71 6 1 C 6 2 1 -1 2 F py 5.490 2 0 0 19 + 72 6 1 C 7 2 1 0 2 F pz 5.490 2 0 0 20 + 73 6 1 C 8 2 1 1 2 F px 5.490 2 0 0 21 + 74 6 1 C 9 3 2 -2 1 T Pdxy 5.490 2 0 0 22 + 75 6 1 C 10 3 2 -1 1 T Pdyz 5.490 2 0 0 23 + 76 6 1 C 11 3 2 0 1 T Pdz2 5.490 2 0 0 24 + 77 6 1 C 12 3 2 1 1 T Pdxz 5.490 2 0 0 25 + 78 6 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 0 0 26 + 79 7 1 C 1 2 0 0 1 F s 4.511 -2 0 0 1 + 80 7 1 C 2 2 0 0 2 F s 4.511 -2 0 0 2 + 81 7 1 C 3 2 1 -1 1 F py 5.490 -2 0 0 3 + 82 7 1 C 4 2 1 0 1 F pz 5.490 -2 0 0 4 + 83 7 1 C 5 2 1 1 1 F px 5.490 -2 0 0 5 + 84 7 1 C 6 2 1 -1 2 F py 5.490 -2 0 0 6 + 85 7 1 C 7 2 1 0 2 F pz 5.490 -2 0 0 7 + 86 7 1 C 8 2 1 1 2 F px 5.490 -2 0 0 8 + 87 7 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 0 9 + 88 7 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 0 10 + 89 7 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 0 11 + 90 7 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 0 12 + 91 7 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 0 13 + 92 8 1 C 1 2 0 0 1 F s 4.511 -2 0 0 14 + 93 8 1 C 2 2 0 0 2 F s 4.511 -2 0 0 15 + 94 8 1 C 3 2 1 -1 1 F py 5.490 -2 0 0 16 + 95 8 1 C 4 2 1 0 1 F pz 5.490 -2 0 0 17 + 96 8 1 C 5 2 1 1 1 F px 5.490 -2 0 0 18 + 97 8 1 C 6 2 1 -1 2 F py 5.490 -2 0 0 19 + 98 8 1 C 7 2 1 0 2 F pz 5.490 -2 0 0 20 + 99 8 1 C 8 2 1 1 2 F px 5.490 -2 0 0 21 + 100 8 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 0 22 + 101 8 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 0 23 + 102 8 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 0 24 + 103 8 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 0 25 + 104 8 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 0 26 + 105 9 1 C 1 2 0 0 1 F s 4.511 -1 0 0 1 + 106 9 1 C 2 2 0 0 2 F s 4.511 -1 0 0 2 + 107 9 1 C 3 2 1 -1 1 F py 5.490 -1 0 0 3 + 108 9 1 C 4 2 1 0 1 F pz 5.490 -1 0 0 4 + 109 9 1 C 5 2 1 1 1 F px 5.490 -1 0 0 5 + 110 9 1 C 6 2 1 -1 2 F py 5.490 -1 0 0 6 + 111 9 1 C 7 2 1 0 2 F pz 5.490 -1 0 0 7 + 112 9 1 C 8 2 1 1 2 F px 5.490 -1 0 0 8 + 113 9 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 0 9 + 114 9 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 0 10 + 115 9 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 0 11 + 116 9 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 0 12 + 117 9 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 0 13 + 118 10 1 C 1 2 0 0 1 F s 4.511 -1 0 0 14 + 119 10 1 C 2 2 0 0 2 F s 4.511 -1 0 0 15 + 120 10 1 C 3 2 1 -1 1 F py 5.490 -1 0 0 16 + 121 10 1 C 4 2 1 0 1 F pz 5.490 -1 0 0 17 + 122 10 1 C 5 2 1 1 1 F px 5.490 -1 0 0 18 + 123 10 1 C 6 2 1 -1 2 F py 5.490 -1 0 0 19 + 124 10 1 C 7 2 1 0 2 F pz 5.490 -1 0 0 20 + 125 10 1 C 8 2 1 1 2 F px 5.490 -1 0 0 21 + 126 10 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 0 22 + 127 10 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 0 23 + 128 10 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 0 24 + 129 10 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 0 25 + 130 10 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 0 26 + 131 11 1 C 1 2 0 0 1 F s 4.511 0 1 0 1 + 132 11 1 C 2 2 0 0 2 F s 4.511 0 1 0 2 + 133 11 1 C 3 2 1 -1 1 F py 5.490 0 1 0 3 + 134 11 1 C 4 2 1 0 1 F pz 5.490 0 1 0 4 + 135 11 1 C 5 2 1 1 1 F px 5.490 0 1 0 5 + 136 11 1 C 6 2 1 -1 2 F py 5.490 0 1 0 6 + 137 11 1 C 7 2 1 0 2 F pz 5.490 0 1 0 7 + 138 11 1 C 8 2 1 1 2 F px 5.490 0 1 0 8 + 139 11 1 C 9 3 2 -2 1 T Pdxy 5.490 0 1 0 9 + 140 11 1 C 10 3 2 -1 1 T Pdyz 5.490 0 1 0 10 + 141 11 1 C 11 3 2 0 1 T Pdz2 5.490 0 1 0 11 + 142 11 1 C 12 3 2 1 1 T Pdxz 5.490 0 1 0 12 + 143 11 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 1 0 13 + 144 12 1 C 1 2 0 0 1 F s 4.511 0 1 0 14 + 145 12 1 C 2 2 0 0 2 F s 4.511 0 1 0 15 + 146 12 1 C 3 2 1 -1 1 F py 5.490 0 1 0 16 + 147 12 1 C 4 2 1 0 1 F pz 5.490 0 1 0 17 + 148 12 1 C 5 2 1 1 1 F px 5.490 0 1 0 18 + 149 12 1 C 6 2 1 -1 2 F py 5.490 0 1 0 19 + 150 12 1 C 7 2 1 0 2 F pz 5.490 0 1 0 20 + 151 12 1 C 8 2 1 1 2 F px 5.490 0 1 0 21 + 152 12 1 C 9 3 2 -2 1 T Pdxy 5.490 0 1 0 22 + 153 12 1 C 10 3 2 -1 1 T Pdyz 5.490 0 1 0 23 + 154 12 1 C 11 3 2 0 1 T Pdz2 5.490 0 1 0 24 + 155 12 1 C 12 3 2 1 1 T Pdxz 5.490 0 1 0 25 + 156 12 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 1 0 26 + 157 13 1 C 1 2 0 0 1 F s 4.511 1 1 0 1 + 158 13 1 C 2 2 0 0 2 F s 4.511 1 1 0 2 + 159 13 1 C 3 2 1 -1 1 F py 5.490 1 1 0 3 + 160 13 1 C 4 2 1 0 1 F pz 5.490 1 1 0 4 + 161 13 1 C 5 2 1 1 1 F px 5.490 1 1 0 5 + 162 13 1 C 6 2 1 -1 2 F py 5.490 1 1 0 6 + 163 13 1 C 7 2 1 0 2 F pz 5.490 1 1 0 7 + 164 13 1 C 8 2 1 1 2 F px 5.490 1 1 0 8 + 165 13 1 C 9 3 2 -2 1 T Pdxy 5.490 1 1 0 9 + 166 13 1 C 10 3 2 -1 1 T Pdyz 5.490 1 1 0 10 + 167 13 1 C 11 3 2 0 1 T Pdz2 5.490 1 1 0 11 + 168 13 1 C 12 3 2 1 1 T Pdxz 5.490 1 1 0 12 + 169 13 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 1 0 13 + 170 14 1 C 1 2 0 0 1 F s 4.511 1 1 0 14 + 171 14 1 C 2 2 0 0 2 F s 4.511 1 1 0 15 + 172 14 1 C 3 2 1 -1 1 F py 5.490 1 1 0 16 + 173 14 1 C 4 2 1 0 1 F pz 5.490 1 1 0 17 + 174 14 1 C 5 2 1 1 1 F px 5.490 1 1 0 18 + 175 14 1 C 6 2 1 -1 2 F py 5.490 1 1 0 19 + 176 14 1 C 7 2 1 0 2 F pz 5.490 1 1 0 20 + 177 14 1 C 8 2 1 1 2 F px 5.490 1 1 0 21 + 178 14 1 C 9 3 2 -2 1 T Pdxy 5.490 1 1 0 22 + 179 14 1 C 10 3 2 -1 1 T Pdyz 5.490 1 1 0 23 + 180 14 1 C 11 3 2 0 1 T Pdz2 5.490 1 1 0 24 + 181 14 1 C 12 3 2 1 1 T Pdxz 5.490 1 1 0 25 + 182 14 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 1 0 26 + 183 15 1 C 1 2 0 0 1 F s 4.511 2 1 0 1 + 184 15 1 C 2 2 0 0 2 F s 4.511 2 1 0 2 + 185 15 1 C 3 2 1 -1 1 F py 5.490 2 1 0 3 + 186 15 1 C 4 2 1 0 1 F pz 5.490 2 1 0 4 + 187 15 1 C 5 2 1 1 1 F px 5.490 2 1 0 5 + 188 15 1 C 6 2 1 -1 2 F py 5.490 2 1 0 6 + 189 15 1 C 7 2 1 0 2 F pz 5.490 2 1 0 7 + 190 15 1 C 8 2 1 1 2 F px 5.490 2 1 0 8 + 191 15 1 C 9 3 2 -2 1 T Pdxy 5.490 2 1 0 9 + 192 15 1 C 10 3 2 -1 1 T Pdyz 5.490 2 1 0 10 + 193 15 1 C 11 3 2 0 1 T Pdz2 5.490 2 1 0 11 + 194 15 1 C 12 3 2 1 1 T Pdxz 5.490 2 1 0 12 + 195 15 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 1 0 13 + 196 16 1 C 1 2 0 0 1 F s 4.511 2 1 0 14 + 197 16 1 C 2 2 0 0 2 F s 4.511 2 1 0 15 + 198 16 1 C 3 2 1 -1 1 F py 5.490 2 1 0 16 + 199 16 1 C 4 2 1 0 1 F pz 5.490 2 1 0 17 + 200 16 1 C 5 2 1 1 1 F px 5.490 2 1 0 18 + 201 16 1 C 6 2 1 -1 2 F py 5.490 2 1 0 19 + 202 16 1 C 7 2 1 0 2 F pz 5.490 2 1 0 20 + 203 16 1 C 8 2 1 1 2 F px 5.490 2 1 0 21 + 204 16 1 C 9 3 2 -2 1 T Pdxy 5.490 2 1 0 22 + 205 16 1 C 10 3 2 -1 1 T Pdyz 5.490 2 1 0 23 + 206 16 1 C 11 3 2 0 1 T Pdz2 5.490 2 1 0 24 + 207 16 1 C 12 3 2 1 1 T Pdxz 5.490 2 1 0 25 + 208 16 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 1 0 26 + 209 17 1 C 1 2 0 0 1 F s 4.511 -2 1 0 1 + 210 17 1 C 2 2 0 0 2 F s 4.511 -2 1 0 2 + 211 17 1 C 3 2 1 -1 1 F py 5.490 -2 1 0 3 + 212 17 1 C 4 2 1 0 1 F pz 5.490 -2 1 0 4 + 213 17 1 C 5 2 1 1 1 F px 5.490 -2 1 0 5 + 214 17 1 C 6 2 1 -1 2 F py 5.490 -2 1 0 6 + 215 17 1 C 7 2 1 0 2 F pz 5.490 -2 1 0 7 + 216 17 1 C 8 2 1 1 2 F px 5.490 -2 1 0 8 + 217 17 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 1 0 9 + 218 17 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 1 0 10 + 219 17 1 C 11 3 2 0 1 T Pdz2 5.490 -2 1 0 11 + 220 17 1 C 12 3 2 1 1 T Pdxz 5.490 -2 1 0 12 + 221 17 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 1 0 13 + 222 18 1 C 1 2 0 0 1 F s 4.511 -2 1 0 14 + 223 18 1 C 2 2 0 0 2 F s 4.511 -2 1 0 15 + 224 18 1 C 3 2 1 -1 1 F py 5.490 -2 1 0 16 + 225 18 1 C 4 2 1 0 1 F pz 5.490 -2 1 0 17 + 226 18 1 C 5 2 1 1 1 F px 5.490 -2 1 0 18 + 227 18 1 C 6 2 1 -1 2 F py 5.490 -2 1 0 19 + 228 18 1 C 7 2 1 0 2 F pz 5.490 -2 1 0 20 + 229 18 1 C 8 2 1 1 2 F px 5.490 -2 1 0 21 + 230 18 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 1 0 22 + 231 18 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 1 0 23 + 232 18 1 C 11 3 2 0 1 T Pdz2 5.490 -2 1 0 24 + 233 18 1 C 12 3 2 1 1 T Pdxz 5.490 -2 1 0 25 + 234 18 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 1 0 26 + 235 19 1 C 1 2 0 0 1 F s 4.511 -1 1 0 1 + 236 19 1 C 2 2 0 0 2 F s 4.511 -1 1 0 2 + 237 19 1 C 3 2 1 -1 1 F py 5.490 -1 1 0 3 + 238 19 1 C 4 2 1 0 1 F pz 5.490 -1 1 0 4 + 239 19 1 C 5 2 1 1 1 F px 5.490 -1 1 0 5 + 240 19 1 C 6 2 1 -1 2 F py 5.490 -1 1 0 6 + 241 19 1 C 7 2 1 0 2 F pz 5.490 -1 1 0 7 + 242 19 1 C 8 2 1 1 2 F px 5.490 -1 1 0 8 + 243 19 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 1 0 9 + 244 19 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 1 0 10 + 245 19 1 C 11 3 2 0 1 T Pdz2 5.490 -1 1 0 11 + 246 19 1 C 12 3 2 1 1 T Pdxz 5.490 -1 1 0 12 + 247 19 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 1 0 13 + 248 20 1 C 1 2 0 0 1 F s 4.511 -1 1 0 14 + 249 20 1 C 2 2 0 0 2 F s 4.511 -1 1 0 15 + 250 20 1 C 3 2 1 -1 1 F py 5.490 -1 1 0 16 + 251 20 1 C 4 2 1 0 1 F pz 5.490 -1 1 0 17 + 252 20 1 C 5 2 1 1 1 F px 5.490 -1 1 0 18 + 253 20 1 C 6 2 1 -1 2 F py 5.490 -1 1 0 19 + 254 20 1 C 7 2 1 0 2 F pz 5.490 -1 1 0 20 + 255 20 1 C 8 2 1 1 2 F px 5.490 -1 1 0 21 + 256 20 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 1 0 22 + 257 20 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 1 0 23 + 258 20 1 C 11 3 2 0 1 T Pdz2 5.490 -1 1 0 24 + 259 20 1 C 12 3 2 1 1 T Pdxz 5.490 -1 1 0 25 + 260 20 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 1 0 26 + 261 21 1 C 1 2 0 0 1 F s 4.511 0 2 0 1 + 262 21 1 C 2 2 0 0 2 F s 4.511 0 2 0 2 + 263 21 1 C 3 2 1 -1 1 F py 5.490 0 2 0 3 + 264 21 1 C 4 2 1 0 1 F pz 5.490 0 2 0 4 + 265 21 1 C 5 2 1 1 1 F px 5.490 0 2 0 5 + 266 21 1 C 6 2 1 -1 2 F py 5.490 0 2 0 6 + 267 21 1 C 7 2 1 0 2 F pz 5.490 0 2 0 7 + 268 21 1 C 8 2 1 1 2 F px 5.490 0 2 0 8 + 269 21 1 C 9 3 2 -2 1 T Pdxy 5.490 0 2 0 9 + 270 21 1 C 10 3 2 -1 1 T Pdyz 5.490 0 2 0 10 + 271 21 1 C 11 3 2 0 1 T Pdz2 5.490 0 2 0 11 + 272 21 1 C 12 3 2 1 1 T Pdxz 5.490 0 2 0 12 + 273 21 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 2 0 13 + 274 22 1 C 1 2 0 0 1 F s 4.511 0 2 0 14 + 275 22 1 C 2 2 0 0 2 F s 4.511 0 2 0 15 + 276 22 1 C 3 2 1 -1 1 F py 5.490 0 2 0 16 + 277 22 1 C 4 2 1 0 1 F pz 5.490 0 2 0 17 + 278 22 1 C 5 2 1 1 1 F px 5.490 0 2 0 18 + 279 22 1 C 6 2 1 -1 2 F py 5.490 0 2 0 19 + 280 22 1 C 7 2 1 0 2 F pz 5.490 0 2 0 20 + 281 22 1 C 8 2 1 1 2 F px 5.490 0 2 0 21 + 282 22 1 C 9 3 2 -2 1 T Pdxy 5.490 0 2 0 22 + 283 22 1 C 10 3 2 -1 1 T Pdyz 5.490 0 2 0 23 + 284 22 1 C 11 3 2 0 1 T Pdz2 5.490 0 2 0 24 + 285 22 1 C 12 3 2 1 1 T Pdxz 5.490 0 2 0 25 + 286 22 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 2 0 26 + 287 23 1 C 1 2 0 0 1 F s 4.511 1 2 0 1 + 288 23 1 C 2 2 0 0 2 F s 4.511 1 2 0 2 + 289 23 1 C 3 2 1 -1 1 F py 5.490 1 2 0 3 + 290 23 1 C 4 2 1 0 1 F pz 5.490 1 2 0 4 + 291 23 1 C 5 2 1 1 1 F px 5.490 1 2 0 5 + 292 23 1 C 6 2 1 -1 2 F py 5.490 1 2 0 6 + 293 23 1 C 7 2 1 0 2 F pz 5.490 1 2 0 7 + 294 23 1 C 8 2 1 1 2 F px 5.490 1 2 0 8 + 295 23 1 C 9 3 2 -2 1 T Pdxy 5.490 1 2 0 9 + 296 23 1 C 10 3 2 -1 1 T Pdyz 5.490 1 2 0 10 + 297 23 1 C 11 3 2 0 1 T Pdz2 5.490 1 2 0 11 + 298 23 1 C 12 3 2 1 1 T Pdxz 5.490 1 2 0 12 + 299 23 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 2 0 13 + 300 24 1 C 1 2 0 0 1 F s 4.511 1 2 0 14 + 301 24 1 C 2 2 0 0 2 F s 4.511 1 2 0 15 + 302 24 1 C 3 2 1 -1 1 F py 5.490 1 2 0 16 + 303 24 1 C 4 2 1 0 1 F pz 5.490 1 2 0 17 + 304 24 1 C 5 2 1 1 1 F px 5.490 1 2 0 18 + 305 24 1 C 6 2 1 -1 2 F py 5.490 1 2 0 19 + 306 24 1 C 7 2 1 0 2 F pz 5.490 1 2 0 20 + 307 24 1 C 8 2 1 1 2 F px 5.490 1 2 0 21 + 308 24 1 C 9 3 2 -2 1 T Pdxy 5.490 1 2 0 22 + 309 24 1 C 10 3 2 -1 1 T Pdyz 5.490 1 2 0 23 + 310 24 1 C 11 3 2 0 1 T Pdz2 5.490 1 2 0 24 + 311 24 1 C 12 3 2 1 1 T Pdxz 5.490 1 2 0 25 + 312 24 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 2 0 26 + 313 25 1 C 1 2 0 0 1 F s 4.511 2 2 0 1 + 314 25 1 C 2 2 0 0 2 F s 4.511 2 2 0 2 + 315 25 1 C 3 2 1 -1 1 F py 5.490 2 2 0 3 + 316 25 1 C 4 2 1 0 1 F pz 5.490 2 2 0 4 + 317 25 1 C 5 2 1 1 1 F px 5.490 2 2 0 5 + 318 25 1 C 6 2 1 -1 2 F py 5.490 2 2 0 6 + 319 25 1 C 7 2 1 0 2 F pz 5.490 2 2 0 7 + 320 25 1 C 8 2 1 1 2 F px 5.490 2 2 0 8 + 321 25 1 C 9 3 2 -2 1 T Pdxy 5.490 2 2 0 9 + 322 25 1 C 10 3 2 -1 1 T Pdyz 5.490 2 2 0 10 + 323 25 1 C 11 3 2 0 1 T Pdz2 5.490 2 2 0 11 + 324 25 1 C 12 3 2 1 1 T Pdxz 5.490 2 2 0 12 + 325 25 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 2 0 13 + 326 26 1 C 1 2 0 0 1 F s 4.511 2 2 0 14 + 327 26 1 C 2 2 0 0 2 F s 4.511 2 2 0 15 + 328 26 1 C 3 2 1 -1 1 F py 5.490 2 2 0 16 + 329 26 1 C 4 2 1 0 1 F pz 5.490 2 2 0 17 + 330 26 1 C 5 2 1 1 1 F px 5.490 2 2 0 18 + 331 26 1 C 6 2 1 -1 2 F py 5.490 2 2 0 19 + 332 26 1 C 7 2 1 0 2 F pz 5.490 2 2 0 20 + 333 26 1 C 8 2 1 1 2 F px 5.490 2 2 0 21 + 334 26 1 C 9 3 2 -2 1 T Pdxy 5.490 2 2 0 22 + 335 26 1 C 10 3 2 -1 1 T Pdyz 5.490 2 2 0 23 + 336 26 1 C 11 3 2 0 1 T Pdz2 5.490 2 2 0 24 + 337 26 1 C 12 3 2 1 1 T Pdxz 5.490 2 2 0 25 + 338 26 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 2 0 26 + 339 27 1 C 1 2 0 0 1 F s 4.511 -2 2 0 1 + 340 27 1 C 2 2 0 0 2 F s 4.511 -2 2 0 2 + 341 27 1 C 3 2 1 -1 1 F py 5.490 -2 2 0 3 + 342 27 1 C 4 2 1 0 1 F pz 5.490 -2 2 0 4 + 343 27 1 C 5 2 1 1 1 F px 5.490 -2 2 0 5 + 344 27 1 C 6 2 1 -1 2 F py 5.490 -2 2 0 6 + 345 27 1 C 7 2 1 0 2 F pz 5.490 -2 2 0 7 + 346 27 1 C 8 2 1 1 2 F px 5.490 -2 2 0 8 + 347 27 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 2 0 9 + 348 27 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 2 0 10 + 349 27 1 C 11 3 2 0 1 T Pdz2 5.490 -2 2 0 11 + 350 27 1 C 12 3 2 1 1 T Pdxz 5.490 -2 2 0 12 + 351 27 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 2 0 13 + 352 28 1 C 1 2 0 0 1 F s 4.511 -2 2 0 14 + 353 28 1 C 2 2 0 0 2 F s 4.511 -2 2 0 15 + 354 28 1 C 3 2 1 -1 1 F py 5.490 -2 2 0 16 + 355 28 1 C 4 2 1 0 1 F pz 5.490 -2 2 0 17 + 356 28 1 C 5 2 1 1 1 F px 5.490 -2 2 0 18 + 357 28 1 C 6 2 1 -1 2 F py 5.490 -2 2 0 19 + 358 28 1 C 7 2 1 0 2 F pz 5.490 -2 2 0 20 + 359 28 1 C 8 2 1 1 2 F px 5.490 -2 2 0 21 + 360 28 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 2 0 22 + 361 28 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 2 0 23 + 362 28 1 C 11 3 2 0 1 T Pdz2 5.490 -2 2 0 24 + 363 28 1 C 12 3 2 1 1 T Pdxz 5.490 -2 2 0 25 + 364 28 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 2 0 26 + 365 29 1 C 1 2 0 0 1 F s 4.511 -1 2 0 1 + 366 29 1 C 2 2 0 0 2 F s 4.511 -1 2 0 2 + 367 29 1 C 3 2 1 -1 1 F py 5.490 -1 2 0 3 + 368 29 1 C 4 2 1 0 1 F pz 5.490 -1 2 0 4 + 369 29 1 C 5 2 1 1 1 F px 5.490 -1 2 0 5 + 370 29 1 C 6 2 1 -1 2 F py 5.490 -1 2 0 6 + 371 29 1 C 7 2 1 0 2 F pz 5.490 -1 2 0 7 + 372 29 1 C 8 2 1 1 2 F px 5.490 -1 2 0 8 + 373 29 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 2 0 9 + 374 29 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 2 0 10 + 375 29 1 C 11 3 2 0 1 T Pdz2 5.490 -1 2 0 11 + 376 29 1 C 12 3 2 1 1 T Pdxz 5.490 -1 2 0 12 + 377 29 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 2 0 13 + 378 30 1 C 1 2 0 0 1 F s 4.511 -1 2 0 14 + 379 30 1 C 2 2 0 0 2 F s 4.511 -1 2 0 15 + 380 30 1 C 3 2 1 -1 1 F py 5.490 -1 2 0 16 + 381 30 1 C 4 2 1 0 1 F pz 5.490 -1 2 0 17 + 382 30 1 C 5 2 1 1 1 F px 5.490 -1 2 0 18 + 383 30 1 C 6 2 1 -1 2 F py 5.490 -1 2 0 19 + 384 30 1 C 7 2 1 0 2 F pz 5.490 -1 2 0 20 + 385 30 1 C 8 2 1 1 2 F px 5.490 -1 2 0 21 + 386 30 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 2 0 22 + 387 30 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 2 0 23 + 388 30 1 C 11 3 2 0 1 T Pdz2 5.490 -1 2 0 24 + 389 30 1 C 12 3 2 1 1 T Pdxz 5.490 -1 2 0 25 + 390 30 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 2 0 26 + 391 31 1 C 1 2 0 0 1 F s 4.511 0 -2 0 1 + 392 31 1 C 2 2 0 0 2 F s 4.511 0 -2 0 2 + 393 31 1 C 3 2 1 -1 1 F py 5.490 0 -2 0 3 + 394 31 1 C 4 2 1 0 1 F pz 5.490 0 -2 0 4 + 395 31 1 C 5 2 1 1 1 F px 5.490 0 -2 0 5 + 396 31 1 C 6 2 1 -1 2 F py 5.490 0 -2 0 6 + 397 31 1 C 7 2 1 0 2 F pz 5.490 0 -2 0 7 + 398 31 1 C 8 2 1 1 2 F px 5.490 0 -2 0 8 + 399 31 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -2 0 9 + 400 31 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -2 0 10 + 401 31 1 C 11 3 2 0 1 T Pdz2 5.490 0 -2 0 11 + 402 31 1 C 12 3 2 1 1 T Pdxz 5.490 0 -2 0 12 + 403 31 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -2 0 13 + 404 32 1 C 1 2 0 0 1 F s 4.511 0 -2 0 14 + 405 32 1 C 2 2 0 0 2 F s 4.511 0 -2 0 15 + 406 32 1 C 3 2 1 -1 1 F py 5.490 0 -2 0 16 + 407 32 1 C 4 2 1 0 1 F pz 5.490 0 -2 0 17 + 408 32 1 C 5 2 1 1 1 F px 5.490 0 -2 0 18 + 409 32 1 C 6 2 1 -1 2 F py 5.490 0 -2 0 19 + 410 32 1 C 7 2 1 0 2 F pz 5.490 0 -2 0 20 + 411 32 1 C 8 2 1 1 2 F px 5.490 0 -2 0 21 + 412 32 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -2 0 22 + 413 32 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -2 0 23 + 414 32 1 C 11 3 2 0 1 T Pdz2 5.490 0 -2 0 24 + 415 32 1 C 12 3 2 1 1 T Pdxz 5.490 0 -2 0 25 + 416 32 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -2 0 26 + 417 33 1 C 1 2 0 0 1 F s 4.511 1 -2 0 1 + 418 33 1 C 2 2 0 0 2 F s 4.511 1 -2 0 2 + 419 33 1 C 3 2 1 -1 1 F py 5.490 1 -2 0 3 + 420 33 1 C 4 2 1 0 1 F pz 5.490 1 -2 0 4 + 421 33 1 C 5 2 1 1 1 F px 5.490 1 -2 0 5 + 422 33 1 C 6 2 1 -1 2 F py 5.490 1 -2 0 6 + 423 33 1 C 7 2 1 0 2 F pz 5.490 1 -2 0 7 + 424 33 1 C 8 2 1 1 2 F px 5.490 1 -2 0 8 + 425 33 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -2 0 9 + 426 33 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -2 0 10 + 427 33 1 C 11 3 2 0 1 T Pdz2 5.490 1 -2 0 11 + 428 33 1 C 12 3 2 1 1 T Pdxz 5.490 1 -2 0 12 + 429 33 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -2 0 13 + 430 34 1 C 1 2 0 0 1 F s 4.511 1 -2 0 14 + 431 34 1 C 2 2 0 0 2 F s 4.511 1 -2 0 15 + 432 34 1 C 3 2 1 -1 1 F py 5.490 1 -2 0 16 + 433 34 1 C 4 2 1 0 1 F pz 5.490 1 -2 0 17 + 434 34 1 C 5 2 1 1 1 F px 5.490 1 -2 0 18 + 435 34 1 C 6 2 1 -1 2 F py 5.490 1 -2 0 19 + 436 34 1 C 7 2 1 0 2 F pz 5.490 1 -2 0 20 + 437 34 1 C 8 2 1 1 2 F px 5.490 1 -2 0 21 + 438 34 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -2 0 22 + 439 34 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -2 0 23 + 440 34 1 C 11 3 2 0 1 T Pdz2 5.490 1 -2 0 24 + 441 34 1 C 12 3 2 1 1 T Pdxz 5.490 1 -2 0 25 + 442 34 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -2 0 26 + 443 35 1 C 1 2 0 0 1 F s 4.511 2 -2 0 1 + 444 35 1 C 2 2 0 0 2 F s 4.511 2 -2 0 2 + 445 35 1 C 3 2 1 -1 1 F py 5.490 2 -2 0 3 + 446 35 1 C 4 2 1 0 1 F pz 5.490 2 -2 0 4 + 447 35 1 C 5 2 1 1 1 F px 5.490 2 -2 0 5 + 448 35 1 C 6 2 1 -1 2 F py 5.490 2 -2 0 6 + 449 35 1 C 7 2 1 0 2 F pz 5.490 2 -2 0 7 + 450 35 1 C 8 2 1 1 2 F px 5.490 2 -2 0 8 + 451 35 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -2 0 9 + 452 35 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -2 0 10 + 453 35 1 C 11 3 2 0 1 T Pdz2 5.490 2 -2 0 11 + 454 35 1 C 12 3 2 1 1 T Pdxz 5.490 2 -2 0 12 + 455 35 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -2 0 13 + 456 36 1 C 1 2 0 0 1 F s 4.511 2 -2 0 14 + 457 36 1 C 2 2 0 0 2 F s 4.511 2 -2 0 15 + 458 36 1 C 3 2 1 -1 1 F py 5.490 2 -2 0 16 + 459 36 1 C 4 2 1 0 1 F pz 5.490 2 -2 0 17 + 460 36 1 C 5 2 1 1 1 F px 5.490 2 -2 0 18 + 461 36 1 C 6 2 1 -1 2 F py 5.490 2 -2 0 19 + 462 36 1 C 7 2 1 0 2 F pz 5.490 2 -2 0 20 + 463 36 1 C 8 2 1 1 2 F px 5.490 2 -2 0 21 + 464 36 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -2 0 22 + 465 36 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -2 0 23 + 466 36 1 C 11 3 2 0 1 T Pdz2 5.490 2 -2 0 24 + 467 36 1 C 12 3 2 1 1 T Pdxz 5.490 2 -2 0 25 + 468 36 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -2 0 26 + 469 37 1 C 1 2 0 0 1 F s 4.511 -2 -2 0 1 + 470 37 1 C 2 2 0 0 2 F s 4.511 -2 -2 0 2 + 471 37 1 C 3 2 1 -1 1 F py 5.490 -2 -2 0 3 + 472 37 1 C 4 2 1 0 1 F pz 5.490 -2 -2 0 4 + 473 37 1 C 5 2 1 1 1 F px 5.490 -2 -2 0 5 + 474 37 1 C 6 2 1 -1 2 F py 5.490 -2 -2 0 6 + 475 37 1 C 7 2 1 0 2 F pz 5.490 -2 -2 0 7 + 476 37 1 C 8 2 1 1 2 F px 5.490 -2 -2 0 8 + 477 37 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -2 0 9 + 478 37 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -2 0 10 + 479 37 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -2 0 11 + 480 37 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -2 0 12 + 481 37 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -2 0 13 + 482 38 1 C 1 2 0 0 1 F s 4.511 -2 -2 0 14 + 483 38 1 C 2 2 0 0 2 F s 4.511 -2 -2 0 15 + 484 38 1 C 3 2 1 -1 1 F py 5.490 -2 -2 0 16 + 485 38 1 C 4 2 1 0 1 F pz 5.490 -2 -2 0 17 + 486 38 1 C 5 2 1 1 1 F px 5.490 -2 -2 0 18 + 487 38 1 C 6 2 1 -1 2 F py 5.490 -2 -2 0 19 + 488 38 1 C 7 2 1 0 2 F pz 5.490 -2 -2 0 20 + 489 38 1 C 8 2 1 1 2 F px 5.490 -2 -2 0 21 + 490 38 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -2 0 22 + 491 38 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -2 0 23 + 492 38 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -2 0 24 + 493 38 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -2 0 25 + 494 38 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -2 0 26 + 495 39 1 C 1 2 0 0 1 F s 4.511 -1 -2 0 1 + 496 39 1 C 2 2 0 0 2 F s 4.511 -1 -2 0 2 + 497 39 1 C 3 2 1 -1 1 F py 5.490 -1 -2 0 3 + 498 39 1 C 4 2 1 0 1 F pz 5.490 -1 -2 0 4 + 499 39 1 C 5 2 1 1 1 F px 5.490 -1 -2 0 5 + 500 39 1 C 6 2 1 -1 2 F py 5.490 -1 -2 0 6 + 501 39 1 C 7 2 1 0 2 F pz 5.490 -1 -2 0 7 + 502 39 1 C 8 2 1 1 2 F px 5.490 -1 -2 0 8 + 503 39 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -2 0 9 + 504 39 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -2 0 10 + 505 39 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -2 0 11 + 506 39 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -2 0 12 + 507 39 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -2 0 13 + 508 40 1 C 1 2 0 0 1 F s 4.511 -1 -2 0 14 + 509 40 1 C 2 2 0 0 2 F s 4.511 -1 -2 0 15 + 510 40 1 C 3 2 1 -1 1 F py 5.490 -1 -2 0 16 + 511 40 1 C 4 2 1 0 1 F pz 5.490 -1 -2 0 17 + 512 40 1 C 5 2 1 1 1 F px 5.490 -1 -2 0 18 + 513 40 1 C 6 2 1 -1 2 F py 5.490 -1 -2 0 19 + 514 40 1 C 7 2 1 0 2 F pz 5.490 -1 -2 0 20 + 515 40 1 C 8 2 1 1 2 F px 5.490 -1 -2 0 21 + 516 40 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -2 0 22 + 517 40 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -2 0 23 + 518 40 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -2 0 24 + 519 40 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -2 0 25 + 520 40 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -2 0 26 + 521 41 1 C 1 2 0 0 1 F s 4.511 0 -1 0 1 + 522 41 1 C 2 2 0 0 2 F s 4.511 0 -1 0 2 + 523 41 1 C 3 2 1 -1 1 F py 5.490 0 -1 0 3 + 524 41 1 C 4 2 1 0 1 F pz 5.490 0 -1 0 4 + 525 41 1 C 5 2 1 1 1 F px 5.490 0 -1 0 5 + 526 41 1 C 6 2 1 -1 2 F py 5.490 0 -1 0 6 + 527 41 1 C 7 2 1 0 2 F pz 5.490 0 -1 0 7 + 528 41 1 C 8 2 1 1 2 F px 5.490 0 -1 0 8 + 529 41 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 0 9 + 530 41 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 0 10 + 531 41 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 0 11 + 532 41 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 0 12 + 533 41 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 0 13 + 534 42 1 C 1 2 0 0 1 F s 4.511 0 -1 0 14 + 535 42 1 C 2 2 0 0 2 F s 4.511 0 -1 0 15 + 536 42 1 C 3 2 1 -1 1 F py 5.490 0 -1 0 16 + 537 42 1 C 4 2 1 0 1 F pz 5.490 0 -1 0 17 + 538 42 1 C 5 2 1 1 1 F px 5.490 0 -1 0 18 + 539 42 1 C 6 2 1 -1 2 F py 5.490 0 -1 0 19 + 540 42 1 C 7 2 1 0 2 F pz 5.490 0 -1 0 20 + 541 42 1 C 8 2 1 1 2 F px 5.490 0 -1 0 21 + 542 42 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 0 22 + 543 42 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 0 23 + 544 42 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 0 24 + 545 42 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 0 25 + 546 42 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 0 26 + 547 43 1 C 1 2 0 0 1 F s 4.511 1 -1 0 1 + 548 43 1 C 2 2 0 0 2 F s 4.511 1 -1 0 2 + 549 43 1 C 3 2 1 -1 1 F py 5.490 1 -1 0 3 + 550 43 1 C 4 2 1 0 1 F pz 5.490 1 -1 0 4 + 551 43 1 C 5 2 1 1 1 F px 5.490 1 -1 0 5 + 552 43 1 C 6 2 1 -1 2 F py 5.490 1 -1 0 6 + 553 43 1 C 7 2 1 0 2 F pz 5.490 1 -1 0 7 + 554 43 1 C 8 2 1 1 2 F px 5.490 1 -1 0 8 + 555 43 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -1 0 9 + 556 43 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -1 0 10 + 557 43 1 C 11 3 2 0 1 T Pdz2 5.490 1 -1 0 11 + 558 43 1 C 12 3 2 1 1 T Pdxz 5.490 1 -1 0 12 + 559 43 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -1 0 13 + 560 44 1 C 1 2 0 0 1 F s 4.511 1 -1 0 14 + 561 44 1 C 2 2 0 0 2 F s 4.511 1 -1 0 15 + 562 44 1 C 3 2 1 -1 1 F py 5.490 1 -1 0 16 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1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -1 0 13 + 586 46 1 C 1 2 0 0 1 F s 4.511 2 -1 0 14 + 587 46 1 C 2 2 0 0 2 F s 4.511 2 -1 0 15 + 588 46 1 C 3 2 1 -1 1 F py 5.490 2 -1 0 16 + 589 46 1 C 4 2 1 0 1 F pz 5.490 2 -1 0 17 + 590 46 1 C 5 2 1 1 1 F px 5.490 2 -1 0 18 + 591 46 1 C 6 2 1 -1 2 F py 5.490 2 -1 0 19 + 592 46 1 C 7 2 1 0 2 F pz 5.490 2 -1 0 20 + 593 46 1 C 8 2 1 1 2 F px 5.490 2 -1 0 21 + 594 46 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -1 0 22 + 595 46 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -1 0 23 + 596 46 1 C 11 3 2 0 1 T Pdz2 5.490 2 -1 0 24 + 597 46 1 C 12 3 2 1 1 T Pdxz 5.490 2 -1 0 25 + 598 46 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -1 0 26 + 599 47 1 C 1 2 0 0 1 F s 4.511 -2 -1 0 1 + 600 47 1 C 2 2 0 0 2 F s 4.511 -2 -1 0 2 + 601 47 1 C 3 2 1 -1 1 F py 5.490 -2 -1 0 3 + 602 47 1 C 4 2 1 0 1 F pz 5.490 -2 -1 0 4 + 603 47 1 C 5 2 1 1 1 F px 5.490 -2 -1 0 5 + 604 47 1 C 6 2 1 -1 2 F py 5.490 -2 -1 0 6 + 605 47 1 C 7 2 1 0 2 F pz 5.490 -2 -1 0 7 + 606 47 1 C 8 2 1 1 2 F px 5.490 -2 -1 0 8 + 607 47 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -1 0 9 + 608 47 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -1 0 10 + 609 47 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -1 0 11 + 610 47 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -1 0 12 + 611 47 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -1 0 13 + 612 48 1 C 1 2 0 0 1 F s 4.511 -2 -1 0 14 + 613 48 1 C 2 2 0 0 2 F s 4.511 -2 -1 0 15 + 614 48 1 C 3 2 1 -1 1 F py 5.490 -2 -1 0 16 + 615 48 1 C 4 2 1 0 1 F pz 5.490 -2 -1 0 17 + 616 48 1 C 5 2 1 1 1 F px 5.490 -2 -1 0 18 + 617 48 1 C 6 2 1 -1 2 F py 5.490 -2 -1 0 19 + 618 48 1 C 7 2 1 0 2 F pz 5.490 -2 -1 0 20 + 619 48 1 C 8 2 1 1 2 F px 5.490 -2 -1 0 21 + 620 48 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -1 0 22 + 621 48 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -1 0 23 + 622 48 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -1 0 24 + 623 48 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -1 0 25 + 624 48 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -1 0 26 + 625 49 1 C 1 2 0 0 1 F s 4.511 -1 -1 0 1 + 626 49 1 C 2 2 0 0 2 F s 4.511 -1 -1 0 2 + 627 49 1 C 3 2 1 -1 1 F py 5.490 -1 -1 0 3 + 628 49 1 C 4 2 1 0 1 F pz 5.490 -1 -1 0 4 + 629 49 1 C 5 2 1 1 1 F px 5.490 -1 -1 0 5 + 630 49 1 C 6 2 1 -1 2 F py 5.490 -1 -1 0 6 + 631 49 1 C 7 2 1 0 2 F pz 5.490 -1 -1 0 7 + 632 49 1 C 8 2 1 1 2 F px 5.490 -1 -1 0 8 + 633 49 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -1 0 9 + 634 49 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -1 0 10 + 635 49 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 0 11 + 636 49 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 0 12 + 637 49 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 0 13 + 638 50 1 C 1 2 0 0 1 F s 4.511 -1 -1 0 14 + 639 50 1 C 2 2 0 0 2 F s 4.511 -1 -1 0 15 + 640 50 1 C 3 2 1 -1 1 F py 5.490 -1 -1 0 16 + 641 50 1 C 4 2 1 0 1 F pz 5.490 -1 -1 0 17 + 642 50 1 C 5 2 1 1 1 F px 5.490 -1 -1 0 18 + 643 50 1 C 6 2 1 -1 2 F py 5.490 -1 -1 0 19 + 644 50 1 C 7 2 1 0 2 F pz 5.490 -1 -1 0 20 + 645 50 1 C 8 2 1 1 2 F px 5.490 -1 -1 0 21 + 646 50 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -1 0 22 + 647 50 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -1 0 23 + 648 50 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 0 24 + 649 50 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 0 25 + 650 50 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 0 26 + 651 51 1 C 1 2 0 0 1 F s 4.511 0 0 1 1 + 652 51 1 C 2 2 0 0 2 F s 4.511 0 0 1 2 + 653 51 1 C 3 2 1 -1 1 F py 5.490 0 0 1 3 + 654 51 1 C 4 2 1 0 1 F pz 5.490 0 0 1 4 + 655 51 1 C 5 2 1 1 1 F px 5.490 0 0 1 5 + 656 51 1 C 6 2 1 -1 2 F py 5.490 0 0 1 6 + 657 51 1 C 7 2 1 0 2 F pz 5.490 0 0 1 7 + 658 51 1 C 8 2 1 1 2 F px 5.490 0 0 1 8 + 659 51 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 1 9 + 660 51 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 1 10 + 661 51 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 1 11 + 662 51 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 1 12 + 663 51 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 1 13 + 664 52 1 C 1 2 0 0 1 F s 4.511 0 0 1 14 + 665 52 1 C 2 2 0 0 2 F s 4.511 0 0 1 15 + 666 52 1 C 3 2 1 -1 1 F py 5.490 0 0 1 16 + 667 52 1 C 4 2 1 0 1 F pz 5.490 0 0 1 17 + 668 52 1 C 5 2 1 1 1 F px 5.490 0 0 1 18 + 669 52 1 C 6 2 1 -1 2 F py 5.490 0 0 1 19 + 670 52 1 C 7 2 1 0 2 F pz 5.490 0 0 1 20 + 671 52 1 C 8 2 1 1 2 F px 5.490 0 0 1 21 + 672 52 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 1 22 + 673 52 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 1 23 + 674 52 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 1 24 + 675 52 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 1 25 + 676 52 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 1 26 + 677 53 1 C 1 2 0 0 1 F s 4.511 1 0 1 1 + 678 53 1 C 2 2 0 0 2 F s 4.511 1 0 1 2 + 679 53 1 C 3 2 1 -1 1 F py 5.490 1 0 1 3 + 680 53 1 C 4 2 1 0 1 F pz 5.490 1 0 1 4 + 681 53 1 C 5 2 1 1 1 F px 5.490 1 0 1 5 + 682 53 1 C 6 2 1 -1 2 F py 5.490 1 0 1 6 + 683 53 1 C 7 2 1 0 2 F pz 5.490 1 0 1 7 + 684 53 1 C 8 2 1 1 2 F px 5.490 1 0 1 8 + 685 53 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 1 9 + 686 53 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 1 10 + 687 53 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 1 11 + 688 53 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 1 12 + 689 53 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 1 13 + 690 54 1 C 1 2 0 0 1 F s 4.511 1 0 1 14 + 691 54 1 C 2 2 0 0 2 F s 4.511 1 0 1 15 + 692 54 1 C 3 2 1 -1 1 F py 5.490 1 0 1 16 + 693 54 1 C 4 2 1 0 1 F pz 5.490 1 0 1 17 + 694 54 1 C 5 2 1 1 1 F px 5.490 1 0 1 18 + 695 54 1 C 6 2 1 -1 2 F py 5.490 1 0 1 19 + 696 54 1 C 7 2 1 0 2 F pz 5.490 1 0 1 20 + 697 54 1 C 8 2 1 1 2 F px 5.490 1 0 1 21 + 698 54 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 1 22 + 699 54 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 1 23 + 700 54 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 1 24 + 701 54 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 1 25 + 702 54 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 1 26 + 703 55 1 C 1 2 0 0 1 F s 4.511 2 0 1 1 + 704 55 1 C 2 2 0 0 2 F s 4.511 2 0 1 2 + 705 55 1 C 3 2 1 -1 1 F py 5.490 2 0 1 3 + 706 55 1 C 4 2 1 0 1 F pz 5.490 2 0 1 4 + 707 55 1 C 5 2 1 1 1 F px 5.490 2 0 1 5 + 708 55 1 C 6 2 1 -1 2 F py 5.490 2 0 1 6 + 709 55 1 C 7 2 1 0 2 F pz 5.490 2 0 1 7 + 710 55 1 C 8 2 1 1 2 F px 5.490 2 0 1 8 + 711 55 1 C 9 3 2 -2 1 T Pdxy 5.490 2 0 1 9 + 712 55 1 C 10 3 2 -1 1 T Pdyz 5.490 2 0 1 10 + 713 55 1 C 11 3 2 0 1 T Pdz2 5.490 2 0 1 11 + 714 55 1 C 12 3 2 1 1 T Pdxz 5.490 2 0 1 12 + 715 55 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 0 1 13 + 716 56 1 C 1 2 0 0 1 F s 4.511 2 0 1 14 + 717 56 1 C 2 2 0 0 2 F s 4.511 2 0 1 15 + 718 56 1 C 3 2 1 -1 1 F py 5.490 2 0 1 16 + 719 56 1 C 4 2 1 0 1 F pz 5.490 2 0 1 17 + 720 56 1 C 5 2 1 1 1 F px 5.490 2 0 1 18 + 721 56 1 C 6 2 1 -1 2 F py 5.490 2 0 1 19 + 722 56 1 C 7 2 1 0 2 F pz 5.490 2 0 1 20 + 723 56 1 C 8 2 1 1 2 F px 5.490 2 0 1 21 + 724 56 1 C 9 3 2 -2 1 T Pdxy 5.490 2 0 1 22 + 725 56 1 C 10 3 2 -1 1 T Pdyz 5.490 2 0 1 23 + 726 56 1 C 11 3 2 0 1 T Pdz2 5.490 2 0 1 24 + 727 56 1 C 12 3 2 1 1 T Pdxz 5.490 2 0 1 25 + 728 56 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 0 1 26 + 729 57 1 C 1 2 0 0 1 F s 4.511 -2 0 1 1 + 730 57 1 C 2 2 0 0 2 F s 4.511 -2 0 1 2 + 731 57 1 C 3 2 1 -1 1 F py 5.490 -2 0 1 3 + 732 57 1 C 4 2 1 0 1 F pz 5.490 -2 0 1 4 + 733 57 1 C 5 2 1 1 1 F px 5.490 -2 0 1 5 + 734 57 1 C 6 2 1 -1 2 F py 5.490 -2 0 1 6 + 735 57 1 C 7 2 1 0 2 F pz 5.490 -2 0 1 7 + 736 57 1 C 8 2 1 1 2 F px 5.490 -2 0 1 8 + 737 57 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 1 9 + 738 57 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 1 10 + 739 57 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 1 11 + 740 57 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 1 12 + 741 57 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 1 13 + 742 58 1 C 1 2 0 0 1 F s 4.511 -2 0 1 14 + 743 58 1 C 2 2 0 0 2 F s 4.511 -2 0 1 15 + 744 58 1 C 3 2 1 -1 1 F py 5.490 -2 0 1 16 + 745 58 1 C 4 2 1 0 1 F pz 5.490 -2 0 1 17 + 746 58 1 C 5 2 1 1 1 F px 5.490 -2 0 1 18 + 747 58 1 C 6 2 1 -1 2 F py 5.490 -2 0 1 19 + 748 58 1 C 7 2 1 0 2 F pz 5.490 -2 0 1 20 + 749 58 1 C 8 2 1 1 2 F px 5.490 -2 0 1 21 + 750 58 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 1 22 + 751 58 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 1 23 + 752 58 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 1 24 + 753 58 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 1 25 + 754 58 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 1 26 + 755 59 1 C 1 2 0 0 1 F s 4.511 -1 0 1 1 + 756 59 1 C 2 2 0 0 2 F s 4.511 -1 0 1 2 + 757 59 1 C 3 2 1 -1 1 F py 5.490 -1 0 1 3 + 758 59 1 C 4 2 1 0 1 F pz 5.490 -1 0 1 4 + 759 59 1 C 5 2 1 1 1 F px 5.490 -1 0 1 5 + 760 59 1 C 6 2 1 -1 2 F py 5.490 -1 0 1 6 + 761 59 1 C 7 2 1 0 2 F pz 5.490 -1 0 1 7 + 762 59 1 C 8 2 1 1 2 F px 5.490 -1 0 1 8 + 763 59 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 1 9 + 764 59 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 1 10 + 765 59 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 1 11 + 766 59 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 1 12 + 767 59 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 1 13 + 768 60 1 C 1 2 0 0 1 F s 4.511 -1 0 1 14 + 769 60 1 C 2 2 0 0 2 F s 4.511 -1 0 1 15 + 770 60 1 C 3 2 1 -1 1 F py 5.490 -1 0 1 16 + 771 60 1 C 4 2 1 0 1 F pz 5.490 -1 0 1 17 + 772 60 1 C 5 2 1 1 1 F px 5.490 -1 0 1 18 + 773 60 1 C 6 2 1 -1 2 F py 5.490 -1 0 1 19 + 774 60 1 C 7 2 1 0 2 F pz 5.490 -1 0 1 20 + 775 60 1 C 8 2 1 1 2 F px 5.490 -1 0 1 21 + 776 60 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 1 22 + 777 60 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 1 23 + 778 60 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 1 24 + 779 60 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 1 25 + 780 60 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 1 26 + 781 61 1 C 1 2 0 0 1 F s 4.511 0 1 1 1 + 782 61 1 C 2 2 0 0 2 F s 4.511 0 1 1 2 + 783 61 1 C 3 2 1 -1 1 F py 5.490 0 1 1 3 + 784 61 1 C 4 2 1 0 1 F pz 5.490 0 1 1 4 + 785 61 1 C 5 2 1 1 1 F px 5.490 0 1 1 5 + 786 61 1 C 6 2 1 -1 2 F py 5.490 0 1 1 6 + 787 61 1 C 7 2 1 0 2 F pz 5.490 0 1 1 7 + 788 61 1 C 8 2 1 1 2 F px 5.490 0 1 1 8 + 789 61 1 C 9 3 2 -2 1 T Pdxy 5.490 0 1 1 9 + 790 61 1 C 10 3 2 -1 1 T Pdyz 5.490 0 1 1 10 + 791 61 1 C 11 3 2 0 1 T Pdz2 5.490 0 1 1 11 + 792 61 1 C 12 3 2 1 1 T Pdxz 5.490 0 1 1 12 + 793 61 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 1 1 13 + 794 62 1 C 1 2 0 0 1 F s 4.511 0 1 1 14 + 795 62 1 C 2 2 0 0 2 F s 4.511 0 1 1 15 + 796 62 1 C 3 2 1 -1 1 F py 5.490 0 1 1 16 + 797 62 1 C 4 2 1 0 1 F pz 5.490 0 1 1 17 + 798 62 1 C 5 2 1 1 1 F px 5.490 0 1 1 18 + 799 62 1 C 6 2 1 -1 2 F py 5.490 0 1 1 19 + 800 62 1 C 7 2 1 0 2 F pz 5.490 0 1 1 20 + 801 62 1 C 8 2 1 1 2 F px 5.490 0 1 1 21 + 802 62 1 C 9 3 2 -2 1 T Pdxy 5.490 0 1 1 22 + 803 62 1 C 10 3 2 -1 1 T Pdyz 5.490 0 1 1 23 + 804 62 1 C 11 3 2 0 1 T Pdz2 5.490 0 1 1 24 + 805 62 1 C 12 3 2 1 1 T Pdxz 5.490 0 1 1 25 + 806 62 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 1 1 26 + 807 63 1 C 1 2 0 0 1 F s 4.511 1 1 1 1 + 808 63 1 C 2 2 0 0 2 F s 4.511 1 1 1 2 + 809 63 1 C 3 2 1 -1 1 F py 5.490 1 1 1 3 + 810 63 1 C 4 2 1 0 1 F pz 5.490 1 1 1 4 + 811 63 1 C 5 2 1 1 1 F px 5.490 1 1 1 5 + 812 63 1 C 6 2 1 -1 2 F py 5.490 1 1 1 6 + 813 63 1 C 7 2 1 0 2 F pz 5.490 1 1 1 7 + 814 63 1 C 8 2 1 1 2 F px 5.490 1 1 1 8 + 815 63 1 C 9 3 2 -2 1 T Pdxy 5.490 1 1 1 9 + 816 63 1 C 10 3 2 -1 1 T Pdyz 5.490 1 1 1 10 + 817 63 1 C 11 3 2 0 1 T Pdz2 5.490 1 1 1 11 + 818 63 1 C 12 3 2 1 1 T Pdxz 5.490 1 1 1 12 + 819 63 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 1 1 13 + 820 64 1 C 1 2 0 0 1 F s 4.511 1 1 1 14 + 821 64 1 C 2 2 0 0 2 F s 4.511 1 1 1 15 + 822 64 1 C 3 2 1 -1 1 F py 5.490 1 1 1 16 + 823 64 1 C 4 2 1 0 1 F pz 5.490 1 1 1 17 + 824 64 1 C 5 2 1 1 1 F px 5.490 1 1 1 18 + 825 64 1 C 6 2 1 -1 2 F py 5.490 1 1 1 19 + 826 64 1 C 7 2 1 0 2 F pz 5.490 1 1 1 20 + 827 64 1 C 8 2 1 1 2 F px 5.490 1 1 1 21 + 828 64 1 C 9 3 2 -2 1 T Pdxy 5.490 1 1 1 22 + 829 64 1 C 10 3 2 -1 1 T Pdyz 5.490 1 1 1 23 + 830 64 1 C 11 3 2 0 1 T Pdz2 5.490 1 1 1 24 + 831 64 1 C 12 3 2 1 1 T Pdxz 5.490 1 1 1 25 + 832 64 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 1 1 26 + 833 65 1 C 1 2 0 0 1 F s 4.511 2 1 1 1 + 834 65 1 C 2 2 0 0 2 F s 4.511 2 1 1 2 + 835 65 1 C 3 2 1 -1 1 F py 5.490 2 1 1 3 + 836 65 1 C 4 2 1 0 1 F pz 5.490 2 1 1 4 + 837 65 1 C 5 2 1 1 1 F px 5.490 2 1 1 5 + 838 65 1 C 6 2 1 -1 2 F py 5.490 2 1 1 6 + 839 65 1 C 7 2 1 0 2 F pz 5.490 2 1 1 7 + 840 65 1 C 8 2 1 1 2 F px 5.490 2 1 1 8 + 841 65 1 C 9 3 2 -2 1 T Pdxy 5.490 2 1 1 9 + 842 65 1 C 10 3 2 -1 1 T Pdyz 5.490 2 1 1 10 + 843 65 1 C 11 3 2 0 1 T Pdz2 5.490 2 1 1 11 + 844 65 1 C 12 3 2 1 1 T Pdxz 5.490 2 1 1 12 + 845 65 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 1 1 13 + 846 66 1 C 1 2 0 0 1 F s 4.511 2 1 1 14 + 847 66 1 C 2 2 0 0 2 F s 4.511 2 1 1 15 + 848 66 1 C 3 2 1 -1 1 F py 5.490 2 1 1 16 + 849 66 1 C 4 2 1 0 1 F pz 5.490 2 1 1 17 + 850 66 1 C 5 2 1 1 1 F px 5.490 2 1 1 18 + 851 66 1 C 6 2 1 -1 2 F py 5.490 2 1 1 19 + 852 66 1 C 7 2 1 0 2 F pz 5.490 2 1 1 20 + 853 66 1 C 8 2 1 1 2 F px 5.490 2 1 1 21 + 854 66 1 C 9 3 2 -2 1 T Pdxy 5.490 2 1 1 22 + 855 66 1 C 10 3 2 -1 1 T Pdyz 5.490 2 1 1 23 + 856 66 1 C 11 3 2 0 1 T Pdz2 5.490 2 1 1 24 + 857 66 1 C 12 3 2 1 1 T Pdxz 5.490 2 1 1 25 + 858 66 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 1 1 26 + 859 67 1 C 1 2 0 0 1 F s 4.511 -2 1 1 1 + 860 67 1 C 2 2 0 0 2 F s 4.511 -2 1 1 2 + 861 67 1 C 3 2 1 -1 1 F py 5.490 -2 1 1 3 + 862 67 1 C 4 2 1 0 1 F pz 5.490 -2 1 1 4 + 863 67 1 C 5 2 1 1 1 F px 5.490 -2 1 1 5 + 864 67 1 C 6 2 1 -1 2 F py 5.490 -2 1 1 6 + 865 67 1 C 7 2 1 0 2 F pz 5.490 -2 1 1 7 + 866 67 1 C 8 2 1 1 2 F px 5.490 -2 1 1 8 + 867 67 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 1 1 9 + 868 67 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 1 1 10 + 869 67 1 C 11 3 2 0 1 T Pdz2 5.490 -2 1 1 11 + 870 67 1 C 12 3 2 1 1 T Pdxz 5.490 -2 1 1 12 + 871 67 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 1 1 13 + 872 68 1 C 1 2 0 0 1 F s 4.511 -2 1 1 14 + 873 68 1 C 2 2 0 0 2 F s 4.511 -2 1 1 15 + 874 68 1 C 3 2 1 -1 1 F py 5.490 -2 1 1 16 + 875 68 1 C 4 2 1 0 1 F pz 5.490 -2 1 1 17 + 876 68 1 C 5 2 1 1 1 F px 5.490 -2 1 1 18 + 877 68 1 C 6 2 1 -1 2 F py 5.490 -2 1 1 19 + 878 68 1 C 7 2 1 0 2 F pz 5.490 -2 1 1 20 + 879 68 1 C 8 2 1 1 2 F px 5.490 -2 1 1 21 + 880 68 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 1 1 22 + 881 68 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 1 1 23 + 882 68 1 C 11 3 2 0 1 T Pdz2 5.490 -2 1 1 24 + 883 68 1 C 12 3 2 1 1 T Pdxz 5.490 -2 1 1 25 + 884 68 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 1 1 26 + 885 69 1 C 1 2 0 0 1 F s 4.511 -1 1 1 1 + 886 69 1 C 2 2 0 0 2 F s 4.511 -1 1 1 2 + 887 69 1 C 3 2 1 -1 1 F py 5.490 -1 1 1 3 + 888 69 1 C 4 2 1 0 1 F pz 5.490 -1 1 1 4 + 889 69 1 C 5 2 1 1 1 F px 5.490 -1 1 1 5 + 890 69 1 C 6 2 1 -1 2 F py 5.490 -1 1 1 6 + 891 69 1 C 7 2 1 0 2 F pz 5.490 -1 1 1 7 + 892 69 1 C 8 2 1 1 2 F px 5.490 -1 1 1 8 + 893 69 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 1 1 9 + 894 69 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 1 1 10 + 895 69 1 C 11 3 2 0 1 T Pdz2 5.490 -1 1 1 11 + 896 69 1 C 12 3 2 1 1 T Pdxz 5.490 -1 1 1 12 + 897 69 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 1 1 13 + 898 70 1 C 1 2 0 0 1 F s 4.511 -1 1 1 14 + 899 70 1 C 2 2 0 0 2 F s 4.511 -1 1 1 15 + 900 70 1 C 3 2 1 -1 1 F py 5.490 -1 1 1 16 + 901 70 1 C 4 2 1 0 1 F pz 5.490 -1 1 1 17 + 902 70 1 C 5 2 1 1 1 F px 5.490 -1 1 1 18 + 903 70 1 C 6 2 1 -1 2 F py 5.490 -1 1 1 19 + 904 70 1 C 7 2 1 0 2 F pz 5.490 -1 1 1 20 + 905 70 1 C 8 2 1 1 2 F px 5.490 -1 1 1 21 + 906 70 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 1 1 22 + 907 70 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 1 1 23 + 908 70 1 C 11 3 2 0 1 T Pdz2 5.490 -1 1 1 24 + 909 70 1 C 12 3 2 1 1 T Pdxz 5.490 -1 1 1 25 + 910 70 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 1 1 26 + 911 71 1 C 1 2 0 0 1 F s 4.511 0 2 1 1 + 912 71 1 C 2 2 0 0 2 F s 4.511 0 2 1 2 + 913 71 1 C 3 2 1 -1 1 F py 5.490 0 2 1 3 + 914 71 1 C 4 2 1 0 1 F pz 5.490 0 2 1 4 + 915 71 1 C 5 2 1 1 1 F px 5.490 0 2 1 5 + 916 71 1 C 6 2 1 -1 2 F py 5.490 0 2 1 6 + 917 71 1 C 7 2 1 0 2 F pz 5.490 0 2 1 7 + 918 71 1 C 8 2 1 1 2 F px 5.490 0 2 1 8 + 919 71 1 C 9 3 2 -2 1 T Pdxy 5.490 0 2 1 9 + 920 71 1 C 10 3 2 -1 1 T Pdyz 5.490 0 2 1 10 + 921 71 1 C 11 3 2 0 1 T Pdz2 5.490 0 2 1 11 + 922 71 1 C 12 3 2 1 1 T Pdxz 5.490 0 2 1 12 + 923 71 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 2 1 13 + 924 72 1 C 1 2 0 0 1 F s 4.511 0 2 1 14 + 925 72 1 C 2 2 0 0 2 F s 4.511 0 2 1 15 + 926 72 1 C 3 2 1 -1 1 F py 5.490 0 2 1 16 + 927 72 1 C 4 2 1 0 1 F pz 5.490 0 2 1 17 + 928 72 1 C 5 2 1 1 1 F px 5.490 0 2 1 18 + 929 72 1 C 6 2 1 -1 2 F py 5.490 0 2 1 19 + 930 72 1 C 7 2 1 0 2 F pz 5.490 0 2 1 20 + 931 72 1 C 8 2 1 1 2 F px 5.490 0 2 1 21 + 932 72 1 C 9 3 2 -2 1 T Pdxy 5.490 0 2 1 22 + 933 72 1 C 10 3 2 -1 1 T Pdyz 5.490 0 2 1 23 + 934 72 1 C 11 3 2 0 1 T Pdz2 5.490 0 2 1 24 + 935 72 1 C 12 3 2 1 1 T Pdxz 5.490 0 2 1 25 + 936 72 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 2 1 26 + 937 73 1 C 1 2 0 0 1 F s 4.511 1 2 1 1 + 938 73 1 C 2 2 0 0 2 F s 4.511 1 2 1 2 + 939 73 1 C 3 2 1 -1 1 F py 5.490 1 2 1 3 + 940 73 1 C 4 2 1 0 1 F pz 5.490 1 2 1 4 + 941 73 1 C 5 2 1 1 1 F px 5.490 1 2 1 5 + 942 73 1 C 6 2 1 -1 2 F py 5.490 1 2 1 6 + 943 73 1 C 7 2 1 0 2 F pz 5.490 1 2 1 7 + 944 73 1 C 8 2 1 1 2 F px 5.490 1 2 1 8 + 945 73 1 C 9 3 2 -2 1 T Pdxy 5.490 1 2 1 9 + 946 73 1 C 10 3 2 -1 1 T Pdyz 5.490 1 2 1 10 + 947 73 1 C 11 3 2 0 1 T Pdz2 5.490 1 2 1 11 + 948 73 1 C 12 3 2 1 1 T Pdxz 5.490 1 2 1 12 + 949 73 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 2 1 13 + 950 74 1 C 1 2 0 0 1 F s 4.511 1 2 1 14 + 951 74 1 C 2 2 0 0 2 F s 4.511 1 2 1 15 + 952 74 1 C 3 2 1 -1 1 F py 5.490 1 2 1 16 + 953 74 1 C 4 2 1 0 1 F pz 5.490 1 2 1 17 + 954 74 1 C 5 2 1 1 1 F px 5.490 1 2 1 18 + 955 74 1 C 6 2 1 -1 2 F py 5.490 1 2 1 19 + 956 74 1 C 7 2 1 0 2 F pz 5.490 1 2 1 20 + 957 74 1 C 8 2 1 1 2 F px 5.490 1 2 1 21 + 958 74 1 C 9 3 2 -2 1 T Pdxy 5.490 1 2 1 22 + 959 74 1 C 10 3 2 -1 1 T Pdyz 5.490 1 2 1 23 + 960 74 1 C 11 3 2 0 1 T Pdz2 5.490 1 2 1 24 + 961 74 1 C 12 3 2 1 1 T Pdxz 5.490 1 2 1 25 + 962 74 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 2 1 26 + 963 75 1 C 1 2 0 0 1 F s 4.511 2 2 1 1 + 964 75 1 C 2 2 0 0 2 F s 4.511 2 2 1 2 + 965 75 1 C 3 2 1 -1 1 F py 5.490 2 2 1 3 + 966 75 1 C 4 2 1 0 1 F pz 5.490 2 2 1 4 + 967 75 1 C 5 2 1 1 1 F px 5.490 2 2 1 5 + 968 75 1 C 6 2 1 -1 2 F py 5.490 2 2 1 6 + 969 75 1 C 7 2 1 0 2 F pz 5.490 2 2 1 7 + 970 75 1 C 8 2 1 1 2 F px 5.490 2 2 1 8 + 971 75 1 C 9 3 2 -2 1 T Pdxy 5.490 2 2 1 9 + 972 75 1 C 10 3 2 -1 1 T Pdyz 5.490 2 2 1 10 + 973 75 1 C 11 3 2 0 1 T Pdz2 5.490 2 2 1 11 + 974 75 1 C 12 3 2 1 1 T Pdxz 5.490 2 2 1 12 + 975 75 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 2 1 13 + 976 76 1 C 1 2 0 0 1 F s 4.511 2 2 1 14 + 977 76 1 C 2 2 0 0 2 F s 4.511 2 2 1 15 + 978 76 1 C 3 2 1 -1 1 F py 5.490 2 2 1 16 + 979 76 1 C 4 2 1 0 1 F pz 5.490 2 2 1 17 + 980 76 1 C 5 2 1 1 1 F px 5.490 2 2 1 18 + 981 76 1 C 6 2 1 -1 2 F py 5.490 2 2 1 19 + 982 76 1 C 7 2 1 0 2 F pz 5.490 2 2 1 20 + 983 76 1 C 8 2 1 1 2 F px 5.490 2 2 1 21 + 984 76 1 C 9 3 2 -2 1 T Pdxy 5.490 2 2 1 22 + 985 76 1 C 10 3 2 -1 1 T Pdyz 5.490 2 2 1 23 + 986 76 1 C 11 3 2 0 1 T Pdz2 5.490 2 2 1 24 + 987 76 1 C 12 3 2 1 1 T Pdxz 5.490 2 2 1 25 + 988 76 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 2 1 26 + 989 77 1 C 1 2 0 0 1 F s 4.511 -2 2 1 1 + 990 77 1 C 2 2 0 0 2 F s 4.511 -2 2 1 2 + 991 77 1 C 3 2 1 -1 1 F py 5.490 -2 2 1 3 + 992 77 1 C 4 2 1 0 1 F pz 5.490 -2 2 1 4 + 993 77 1 C 5 2 1 1 1 F px 5.490 -2 2 1 5 + 994 77 1 C 6 2 1 -1 2 F py 5.490 -2 2 1 6 + 995 77 1 C 7 2 1 0 2 F pz 5.490 -2 2 1 7 + 996 77 1 C 8 2 1 1 2 F px 5.490 -2 2 1 8 + 997 77 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 2 1 9 + 998 77 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 2 1 10 + 999 77 1 C 11 3 2 0 1 T Pdz2 5.490 -2 2 1 11 + 1000 77 1 C 12 3 2 1 1 T Pdxz 5.490 -2 2 1 12 + 1001 77 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 2 1 13 + 1002 78 1 C 1 2 0 0 1 F s 4.511 -2 2 1 14 + 1003 78 1 C 2 2 0 0 2 F s 4.511 -2 2 1 15 + 1004 78 1 C 3 2 1 -1 1 F py 5.490 -2 2 1 16 + 1005 78 1 C 4 2 1 0 1 F pz 5.490 -2 2 1 17 + 1006 78 1 C 5 2 1 1 1 F px 5.490 -2 2 1 18 + 1007 78 1 C 6 2 1 -1 2 F py 5.490 -2 2 1 19 + 1008 78 1 C 7 2 1 0 2 F pz 5.490 -2 2 1 20 + 1009 78 1 C 8 2 1 1 2 F px 5.490 -2 2 1 21 + 1010 78 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 2 1 22 + 1011 78 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 2 1 23 + 1012 78 1 C 11 3 2 0 1 T Pdz2 5.490 -2 2 1 24 + 1013 78 1 C 12 3 2 1 1 T Pdxz 5.490 -2 2 1 25 + 1014 78 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 2 1 26 + 1015 79 1 C 1 2 0 0 1 F s 4.511 -1 2 1 1 + 1016 79 1 C 2 2 0 0 2 F s 4.511 -1 2 1 2 + 1017 79 1 C 3 2 1 -1 1 F py 5.490 -1 2 1 3 + 1018 79 1 C 4 2 1 0 1 F pz 5.490 -1 2 1 4 + 1019 79 1 C 5 2 1 1 1 F px 5.490 -1 2 1 5 + 1020 79 1 C 6 2 1 -1 2 F py 5.490 -1 2 1 6 + 1021 79 1 C 7 2 1 0 2 F pz 5.490 -1 2 1 7 + 1022 79 1 C 8 2 1 1 2 F px 5.490 -1 2 1 8 + 1023 79 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 2 1 9 + 1024 79 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 2 1 10 + 1025 79 1 C 11 3 2 0 1 T Pdz2 5.490 -1 2 1 11 + 1026 79 1 C 12 3 2 1 1 T Pdxz 5.490 -1 2 1 12 + 1027 79 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 2 1 13 + 1028 80 1 C 1 2 0 0 1 F s 4.511 -1 2 1 14 + 1029 80 1 C 2 2 0 0 2 F s 4.511 -1 2 1 15 + 1030 80 1 C 3 2 1 -1 1 F py 5.490 -1 2 1 16 + 1031 80 1 C 4 2 1 0 1 F pz 5.490 -1 2 1 17 + 1032 80 1 C 5 2 1 1 1 F px 5.490 -1 2 1 18 + 1033 80 1 C 6 2 1 -1 2 F py 5.490 -1 2 1 19 + 1034 80 1 C 7 2 1 0 2 F pz 5.490 -1 2 1 20 + 1035 80 1 C 8 2 1 1 2 F px 5.490 -1 2 1 21 + 1036 80 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 2 1 22 + 1037 80 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 2 1 23 + 1038 80 1 C 11 3 2 0 1 T Pdz2 5.490 -1 2 1 24 + 1039 80 1 C 12 3 2 1 1 T Pdxz 5.490 -1 2 1 25 + 1040 80 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 2 1 26 + 1041 81 1 C 1 2 0 0 1 F s 4.511 0 -2 1 1 + 1042 81 1 C 2 2 0 0 2 F s 4.511 0 -2 1 2 + 1043 81 1 C 3 2 1 -1 1 F py 5.490 0 -2 1 3 + 1044 81 1 C 4 2 1 0 1 F pz 5.490 0 -2 1 4 + 1045 81 1 C 5 2 1 1 1 F px 5.490 0 -2 1 5 + 1046 81 1 C 6 2 1 -1 2 F py 5.490 0 -2 1 6 + 1047 81 1 C 7 2 1 0 2 F pz 5.490 0 -2 1 7 + 1048 81 1 C 8 2 1 1 2 F px 5.490 0 -2 1 8 + 1049 81 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -2 1 9 + 1050 81 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -2 1 10 + 1051 81 1 C 11 3 2 0 1 T Pdz2 5.490 0 -2 1 11 + 1052 81 1 C 12 3 2 1 1 T Pdxz 5.490 0 -2 1 12 + 1053 81 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -2 1 13 + 1054 82 1 C 1 2 0 0 1 F s 4.511 0 -2 1 14 + 1055 82 1 C 2 2 0 0 2 F s 4.511 0 -2 1 15 + 1056 82 1 C 3 2 1 -1 1 F py 5.490 0 -2 1 16 + 1057 82 1 C 4 2 1 0 1 F pz 5.490 0 -2 1 17 + 1058 82 1 C 5 2 1 1 1 F px 5.490 0 -2 1 18 + 1059 82 1 C 6 2 1 -1 2 F py 5.490 0 -2 1 19 + 1060 82 1 C 7 2 1 0 2 F pz 5.490 0 -2 1 20 + 1061 82 1 C 8 2 1 1 2 F px 5.490 0 -2 1 21 + 1062 82 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -2 1 22 + 1063 82 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -2 1 23 + 1064 82 1 C 11 3 2 0 1 T Pdz2 5.490 0 -2 1 24 + 1065 82 1 C 12 3 2 1 1 T Pdxz 5.490 0 -2 1 25 + 1066 82 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -2 1 26 + 1067 83 1 C 1 2 0 0 1 F s 4.511 1 -2 1 1 + 1068 83 1 C 2 2 0 0 2 F s 4.511 1 -2 1 2 + 1069 83 1 C 3 2 1 -1 1 F py 5.490 1 -2 1 3 + 1070 83 1 C 4 2 1 0 1 F pz 5.490 1 -2 1 4 + 1071 83 1 C 5 2 1 1 1 F px 5.490 1 -2 1 5 + 1072 83 1 C 6 2 1 -1 2 F py 5.490 1 -2 1 6 + 1073 83 1 C 7 2 1 0 2 F pz 5.490 1 -2 1 7 + 1074 83 1 C 8 2 1 1 2 F px 5.490 1 -2 1 8 + 1075 83 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -2 1 9 + 1076 83 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -2 1 10 + 1077 83 1 C 11 3 2 0 1 T Pdz2 5.490 1 -2 1 11 + 1078 83 1 C 12 3 2 1 1 T Pdxz 5.490 1 -2 1 12 + 1079 83 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -2 1 13 + 1080 84 1 C 1 2 0 0 1 F s 4.511 1 -2 1 14 + 1081 84 1 C 2 2 0 0 2 F s 4.511 1 -2 1 15 + 1082 84 1 C 3 2 1 -1 1 F py 5.490 1 -2 1 16 + 1083 84 1 C 4 2 1 0 1 F pz 5.490 1 -2 1 17 + 1084 84 1 C 5 2 1 1 1 F px 5.490 1 -2 1 18 + 1085 84 1 C 6 2 1 -1 2 F py 5.490 1 -2 1 19 + 1086 84 1 C 7 2 1 0 2 F pz 5.490 1 -2 1 20 + 1087 84 1 C 8 2 1 1 2 F px 5.490 1 -2 1 21 + 1088 84 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -2 1 22 + 1089 84 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -2 1 23 + 1090 84 1 C 11 3 2 0 1 T Pdz2 5.490 1 -2 1 24 + 1091 84 1 C 12 3 2 1 1 T Pdxz 5.490 1 -2 1 25 + 1092 84 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -2 1 26 + 1093 85 1 C 1 2 0 0 1 F s 4.511 2 -2 1 1 + 1094 85 1 C 2 2 0 0 2 F s 4.511 2 -2 1 2 + 1095 85 1 C 3 2 1 -1 1 F py 5.490 2 -2 1 3 + 1096 85 1 C 4 2 1 0 1 F pz 5.490 2 -2 1 4 + 1097 85 1 C 5 2 1 1 1 F px 5.490 2 -2 1 5 + 1098 85 1 C 6 2 1 -1 2 F py 5.490 2 -2 1 6 + 1099 85 1 C 7 2 1 0 2 F pz 5.490 2 -2 1 7 + 1100 85 1 C 8 2 1 1 2 F px 5.490 2 -2 1 8 + 1101 85 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -2 1 9 + 1102 85 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -2 1 10 + 1103 85 1 C 11 3 2 0 1 T Pdz2 5.490 2 -2 1 11 + 1104 85 1 C 12 3 2 1 1 T Pdxz 5.490 2 -2 1 12 + 1105 85 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -2 1 13 + 1106 86 1 C 1 2 0 0 1 F s 4.511 2 -2 1 14 + 1107 86 1 C 2 2 0 0 2 F s 4.511 2 -2 1 15 + 1108 86 1 C 3 2 1 -1 1 F py 5.490 2 -2 1 16 + 1109 86 1 C 4 2 1 0 1 F pz 5.490 2 -2 1 17 + 1110 86 1 C 5 2 1 1 1 F px 5.490 2 -2 1 18 + 1111 86 1 C 6 2 1 -1 2 F py 5.490 2 -2 1 19 + 1112 86 1 C 7 2 1 0 2 F pz 5.490 2 -2 1 20 + 1113 86 1 C 8 2 1 1 2 F px 5.490 2 -2 1 21 + 1114 86 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -2 1 22 + 1115 86 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -2 1 23 + 1116 86 1 C 11 3 2 0 1 T Pdz2 5.490 2 -2 1 24 + 1117 86 1 C 12 3 2 1 1 T Pdxz 5.490 2 -2 1 25 + 1118 86 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -2 1 26 + 1119 87 1 C 1 2 0 0 1 F s 4.511 -2 -2 1 1 + 1120 87 1 C 2 2 0 0 2 F s 4.511 -2 -2 1 2 + 1121 87 1 C 3 2 1 -1 1 F py 5.490 -2 -2 1 3 + 1122 87 1 C 4 2 1 0 1 F pz 5.490 -2 -2 1 4 + 1123 87 1 C 5 2 1 1 1 F px 5.490 -2 -2 1 5 + 1124 87 1 C 6 2 1 -1 2 F py 5.490 -2 -2 1 6 + 1125 87 1 C 7 2 1 0 2 F pz 5.490 -2 -2 1 7 + 1126 87 1 C 8 2 1 1 2 F px 5.490 -2 -2 1 8 + 1127 87 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -2 1 9 + 1128 87 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -2 1 10 + 1129 87 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -2 1 11 + 1130 87 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -2 1 12 + 1131 87 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -2 1 13 + 1132 88 1 C 1 2 0 0 1 F s 4.511 -2 -2 1 14 + 1133 88 1 C 2 2 0 0 2 F s 4.511 -2 -2 1 15 + 1134 88 1 C 3 2 1 -1 1 F py 5.490 -2 -2 1 16 + 1135 88 1 C 4 2 1 0 1 F pz 5.490 -2 -2 1 17 + 1136 88 1 C 5 2 1 1 1 F px 5.490 -2 -2 1 18 + 1137 88 1 C 6 2 1 -1 2 F py 5.490 -2 -2 1 19 + 1138 88 1 C 7 2 1 0 2 F pz 5.490 -2 -2 1 20 + 1139 88 1 C 8 2 1 1 2 F px 5.490 -2 -2 1 21 + 1140 88 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -2 1 22 + 1141 88 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -2 1 23 + 1142 88 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -2 1 24 + 1143 88 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -2 1 25 + 1144 88 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -2 1 26 + 1145 89 1 C 1 2 0 0 1 F s 4.511 -1 -2 1 1 + 1146 89 1 C 2 2 0 0 2 F s 4.511 -1 -2 1 2 + 1147 89 1 C 3 2 1 -1 1 F py 5.490 -1 -2 1 3 + 1148 89 1 C 4 2 1 0 1 F pz 5.490 -1 -2 1 4 + 1149 89 1 C 5 2 1 1 1 F px 5.490 -1 -2 1 5 + 1150 89 1 C 6 2 1 -1 2 F py 5.490 -1 -2 1 6 + 1151 89 1 C 7 2 1 0 2 F pz 5.490 -1 -2 1 7 + 1152 89 1 C 8 2 1 1 2 F px 5.490 -1 -2 1 8 + 1153 89 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -2 1 9 + 1154 89 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -2 1 10 + 1155 89 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -2 1 11 + 1156 89 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -2 1 12 + 1157 89 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -2 1 13 + 1158 90 1 C 1 2 0 0 1 F s 4.511 -1 -2 1 14 + 1159 90 1 C 2 2 0 0 2 F s 4.511 -1 -2 1 15 + 1160 90 1 C 3 2 1 -1 1 F py 5.490 -1 -2 1 16 + 1161 90 1 C 4 2 1 0 1 F pz 5.490 -1 -2 1 17 + 1162 90 1 C 5 2 1 1 1 F px 5.490 -1 -2 1 18 + 1163 90 1 C 6 2 1 -1 2 F py 5.490 -1 -2 1 19 + 1164 90 1 C 7 2 1 0 2 F pz 5.490 -1 -2 1 20 + 1165 90 1 C 8 2 1 1 2 F px 5.490 -1 -2 1 21 + 1166 90 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -2 1 22 + 1167 90 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -2 1 23 + 1168 90 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -2 1 24 + 1169 90 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -2 1 25 + 1170 90 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -2 1 26 + 1171 91 1 C 1 2 0 0 1 F s 4.511 0 -1 1 1 + 1172 91 1 C 2 2 0 0 2 F s 4.511 0 -1 1 2 + 1173 91 1 C 3 2 1 -1 1 F py 5.490 0 -1 1 3 + 1174 91 1 C 4 2 1 0 1 F pz 5.490 0 -1 1 4 + 1175 91 1 C 5 2 1 1 1 F px 5.490 0 -1 1 5 + 1176 91 1 C 6 2 1 -1 2 F py 5.490 0 -1 1 6 + 1177 91 1 C 7 2 1 0 2 F pz 5.490 0 -1 1 7 + 1178 91 1 C 8 2 1 1 2 F px 5.490 0 -1 1 8 + 1179 91 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 1 9 + 1180 91 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 1 10 + 1181 91 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 1 11 + 1182 91 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 1 12 + 1183 91 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 1 13 + 1184 92 1 C 1 2 0 0 1 F s 4.511 0 -1 1 14 + 1185 92 1 C 2 2 0 0 2 F s 4.511 0 -1 1 15 + 1186 92 1 C 3 2 1 -1 1 F py 5.490 0 -1 1 16 + 1187 92 1 C 4 2 1 0 1 F pz 5.490 0 -1 1 17 + 1188 92 1 C 5 2 1 1 1 F px 5.490 0 -1 1 18 + 1189 92 1 C 6 2 1 -1 2 F py 5.490 0 -1 1 19 + 1190 92 1 C 7 2 1 0 2 F pz 5.490 0 -1 1 20 + 1191 92 1 C 8 2 1 1 2 F px 5.490 0 -1 1 21 + 1192 92 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 1 22 + 1193 92 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 1 23 + 1194 92 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 1 24 + 1195 92 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 1 25 + 1196 92 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 1 26 + 1197 93 1 C 1 2 0 0 1 F s 4.511 1 -1 1 1 + 1198 93 1 C 2 2 0 0 2 F s 4.511 1 -1 1 2 + 1199 93 1 C 3 2 1 -1 1 F py 5.490 1 -1 1 3 + 1200 93 1 C 4 2 1 0 1 F pz 5.490 1 -1 1 4 + 1201 93 1 C 5 2 1 1 1 F px 5.490 1 -1 1 5 + 1202 93 1 C 6 2 1 -1 2 F py 5.490 1 -1 1 6 + 1203 93 1 C 7 2 1 0 2 F pz 5.490 1 -1 1 7 + 1204 93 1 C 8 2 1 1 2 F px 5.490 1 -1 1 8 + 1205 93 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -1 1 9 + 1206 93 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -1 1 10 + 1207 93 1 C 11 3 2 0 1 T Pdz2 5.490 1 -1 1 11 + 1208 93 1 C 12 3 2 1 1 T Pdxz 5.490 1 -1 1 12 + 1209 93 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -1 1 13 + 1210 94 1 C 1 2 0 0 1 F s 4.511 1 -1 1 14 + 1211 94 1 C 2 2 0 0 2 F s 4.511 1 -1 1 15 + 1212 94 1 C 3 2 1 -1 1 F py 5.490 1 -1 1 16 + 1213 94 1 C 4 2 1 0 1 F pz 5.490 1 -1 1 17 + 1214 94 1 C 5 2 1 1 1 F px 5.490 1 -1 1 18 + 1215 94 1 C 6 2 1 -1 2 F py 5.490 1 -1 1 19 + 1216 94 1 C 7 2 1 0 2 F pz 5.490 1 -1 1 20 + 1217 94 1 C 8 2 1 1 2 F px 5.490 1 -1 1 21 + 1218 94 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -1 1 22 + 1219 94 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -1 1 23 + 1220 94 1 C 11 3 2 0 1 T Pdz2 5.490 1 -1 1 24 + 1221 94 1 C 12 3 2 1 1 T Pdxz 5.490 1 -1 1 25 + 1222 94 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -1 1 26 + 1223 95 1 C 1 2 0 0 1 F s 4.511 2 -1 1 1 + 1224 95 1 C 2 2 0 0 2 F s 4.511 2 -1 1 2 + 1225 95 1 C 3 2 1 -1 1 F py 5.490 2 -1 1 3 + 1226 95 1 C 4 2 1 0 1 F pz 5.490 2 -1 1 4 + 1227 95 1 C 5 2 1 1 1 F px 5.490 2 -1 1 5 + 1228 95 1 C 6 2 1 -1 2 F py 5.490 2 -1 1 6 + 1229 95 1 C 7 2 1 0 2 F pz 5.490 2 -1 1 7 + 1230 95 1 C 8 2 1 1 2 F px 5.490 2 -1 1 8 + 1231 95 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -1 1 9 + 1232 95 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -1 1 10 + 1233 95 1 C 11 3 2 0 1 T Pdz2 5.490 2 -1 1 11 + 1234 95 1 C 12 3 2 1 1 T Pdxz 5.490 2 -1 1 12 + 1235 95 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -1 1 13 + 1236 96 1 C 1 2 0 0 1 F s 4.511 2 -1 1 14 + 1237 96 1 C 2 2 0 0 2 F s 4.511 2 -1 1 15 + 1238 96 1 C 3 2 1 -1 1 F py 5.490 2 -1 1 16 + 1239 96 1 C 4 2 1 0 1 F pz 5.490 2 -1 1 17 + 1240 96 1 C 5 2 1 1 1 F px 5.490 2 -1 1 18 + 1241 96 1 C 6 2 1 -1 2 F py 5.490 2 -1 1 19 + 1242 96 1 C 7 2 1 0 2 F pz 5.490 2 -1 1 20 + 1243 96 1 C 8 2 1 1 2 F px 5.490 2 -1 1 21 + 1244 96 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -1 1 22 + 1245 96 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -1 1 23 + 1246 96 1 C 11 3 2 0 1 T Pdz2 5.490 2 -1 1 24 + 1247 96 1 C 12 3 2 1 1 T Pdxz 5.490 2 -1 1 25 + 1248 96 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -1 1 26 + 1249 97 1 C 1 2 0 0 1 F s 4.511 -2 -1 1 1 + 1250 97 1 C 2 2 0 0 2 F s 4.511 -2 -1 1 2 + 1251 97 1 C 3 2 1 -1 1 F py 5.490 -2 -1 1 3 + 1252 97 1 C 4 2 1 0 1 F pz 5.490 -2 -1 1 4 + 1253 97 1 C 5 2 1 1 1 F px 5.490 -2 -1 1 5 + 1254 97 1 C 6 2 1 -1 2 F py 5.490 -2 -1 1 6 + 1255 97 1 C 7 2 1 0 2 F pz 5.490 -2 -1 1 7 + 1256 97 1 C 8 2 1 1 2 F px 5.490 -2 -1 1 8 + 1257 97 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -1 1 9 + 1258 97 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -1 1 10 + 1259 97 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -1 1 11 + 1260 97 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -1 1 12 + 1261 97 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -1 1 13 + 1262 98 1 C 1 2 0 0 1 F s 4.511 -2 -1 1 14 + 1263 98 1 C 2 2 0 0 2 F s 4.511 -2 -1 1 15 + 1264 98 1 C 3 2 1 -1 1 F py 5.490 -2 -1 1 16 + 1265 98 1 C 4 2 1 0 1 F pz 5.490 -2 -1 1 17 + 1266 98 1 C 5 2 1 1 1 F px 5.490 -2 -1 1 18 + 1267 98 1 C 6 2 1 -1 2 F py 5.490 -2 -1 1 19 + 1268 98 1 C 7 2 1 0 2 F pz 5.490 -2 -1 1 20 + 1269 98 1 C 8 2 1 1 2 F px 5.490 -2 -1 1 21 + 1270 98 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -1 1 22 + 1271 98 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -1 1 23 + 1272 98 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -1 1 24 + 1273 98 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -1 1 25 + 1274 98 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -1 1 26 + 1275 99 1 C 1 2 0 0 1 F s 4.511 -1 -1 1 1 + 1276 99 1 C 2 2 0 0 2 F s 4.511 -1 -1 1 2 + 1277 99 1 C 3 2 1 -1 1 F py 5.490 -1 -1 1 3 + 1278 99 1 C 4 2 1 0 1 F pz 5.490 -1 -1 1 4 + 1279 99 1 C 5 2 1 1 1 F px 5.490 -1 -1 1 5 + 1280 99 1 C 6 2 1 -1 2 F py 5.490 -1 -1 1 6 + 1281 99 1 C 7 2 1 0 2 F pz 5.490 -1 -1 1 7 + 1282 99 1 C 8 2 1 1 2 F px 5.490 -1 -1 1 8 + 1283 99 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -1 1 9 + 1284 99 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -1 1 10 + 1285 99 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 1 11 + 1286 99 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 1 12 + 1287 99 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 1 13 + 1288 100 1 C 1 2 0 0 1 F s 4.511 -1 -1 1 14 + 1289 100 1 C 2 2 0 0 2 F s 4.511 -1 -1 1 15 + 1290 100 1 C 3 2 1 -1 1 F py 5.490 -1 -1 1 16 + 1291 100 1 C 4 2 1 0 1 F pz 5.490 -1 -1 1 17 + 1292 100 1 C 5 2 1 1 1 F px 5.490 -1 -1 1 18 + 1293 100 1 C 6 2 1 -1 2 F py 5.490 -1 -1 1 19 + 1294 100 1 C 7 2 1 0 2 F pz 5.490 -1 -1 1 20 + 1295 100 1 C 8 2 1 1 2 F px 5.490 -1 -1 1 21 + 1296 100 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -1 1 22 + 1297 100 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -1 1 23 + 1298 100 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 1 24 + 1299 100 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 1 25 + 1300 100 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 1 26 + 1301 101 1 C 1 2 0 0 1 F s 4.511 0 0 2 1 + 1302 101 1 C 2 2 0 0 2 F s 4.511 0 0 2 2 + 1303 101 1 C 3 2 1 -1 1 F py 5.490 0 0 2 3 + 1304 101 1 C 4 2 1 0 1 F pz 5.490 0 0 2 4 + 1305 101 1 C 5 2 1 1 1 F px 5.490 0 0 2 5 + 1306 101 1 C 6 2 1 -1 2 F py 5.490 0 0 2 6 + 1307 101 1 C 7 2 1 0 2 F pz 5.490 0 0 2 7 + 1308 101 1 C 8 2 1 1 2 F px 5.490 0 0 2 8 + 1309 101 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 2 9 + 1310 101 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 2 10 + 1311 101 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 2 11 + 1312 101 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 2 12 + 1313 101 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 2 13 + 1314 102 1 C 1 2 0 0 1 F s 4.511 0 0 2 14 + 1315 102 1 C 2 2 0 0 2 F s 4.511 0 0 2 15 + 1316 102 1 C 3 2 1 -1 1 F py 5.490 0 0 2 16 + 1317 102 1 C 4 2 1 0 1 F pz 5.490 0 0 2 17 + 1318 102 1 C 5 2 1 1 1 F px 5.490 0 0 2 18 + 1319 102 1 C 6 2 1 -1 2 F py 5.490 0 0 2 19 + 1320 102 1 C 7 2 1 0 2 F pz 5.490 0 0 2 20 + 1321 102 1 C 8 2 1 1 2 F px 5.490 0 0 2 21 + 1322 102 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 2 22 + 1323 102 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 2 23 + 1324 102 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 2 24 + 1325 102 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 2 25 + 1326 102 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 2 26 + 1327 103 1 C 1 2 0 0 1 F s 4.511 1 0 2 1 + 1328 103 1 C 2 2 0 0 2 F s 4.511 1 0 2 2 + 1329 103 1 C 3 2 1 -1 1 F py 5.490 1 0 2 3 + 1330 103 1 C 4 2 1 0 1 F pz 5.490 1 0 2 4 + 1331 103 1 C 5 2 1 1 1 F px 5.490 1 0 2 5 + 1332 103 1 C 6 2 1 -1 2 F py 5.490 1 0 2 6 + 1333 103 1 C 7 2 1 0 2 F pz 5.490 1 0 2 7 + 1334 103 1 C 8 2 1 1 2 F px 5.490 1 0 2 8 + 1335 103 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 2 9 + 1336 103 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 2 10 + 1337 103 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 2 11 + 1338 103 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 2 12 + 1339 103 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 2 13 + 1340 104 1 C 1 2 0 0 1 F s 4.511 1 0 2 14 + 1341 104 1 C 2 2 0 0 2 F s 4.511 1 0 2 15 + 1342 104 1 C 3 2 1 -1 1 F py 5.490 1 0 2 16 + 1343 104 1 C 4 2 1 0 1 F pz 5.490 1 0 2 17 + 1344 104 1 C 5 2 1 1 1 F px 5.490 1 0 2 18 + 1345 104 1 C 6 2 1 -1 2 F py 5.490 1 0 2 19 + 1346 104 1 C 7 2 1 0 2 F pz 5.490 1 0 2 20 + 1347 104 1 C 8 2 1 1 2 F px 5.490 1 0 2 21 + 1348 104 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 2 22 + 1349 104 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 2 23 + 1350 104 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 2 24 + 1351 104 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 2 25 + 1352 104 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 2 26 + 1353 105 1 C 1 2 0 0 1 F s 4.511 2 0 2 1 + 1354 105 1 C 2 2 0 0 2 F s 4.511 2 0 2 2 + 1355 105 1 C 3 2 1 -1 1 F py 5.490 2 0 2 3 + 1356 105 1 C 4 2 1 0 1 F pz 5.490 2 0 2 4 + 1357 105 1 C 5 2 1 1 1 F px 5.490 2 0 2 5 + 1358 105 1 C 6 2 1 -1 2 F py 5.490 2 0 2 6 + 1359 105 1 C 7 2 1 0 2 F pz 5.490 2 0 2 7 + 1360 105 1 C 8 2 1 1 2 F px 5.490 2 0 2 8 + 1361 105 1 C 9 3 2 -2 1 T Pdxy 5.490 2 0 2 9 + 1362 105 1 C 10 3 2 -1 1 T Pdyz 5.490 2 0 2 10 + 1363 105 1 C 11 3 2 0 1 T Pdz2 5.490 2 0 2 11 + 1364 105 1 C 12 3 2 1 1 T Pdxz 5.490 2 0 2 12 + 1365 105 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 0 2 13 + 1366 106 1 C 1 2 0 0 1 F s 4.511 2 0 2 14 + 1367 106 1 C 2 2 0 0 2 F s 4.511 2 0 2 15 + 1368 106 1 C 3 2 1 -1 1 F py 5.490 2 0 2 16 + 1369 106 1 C 4 2 1 0 1 F pz 5.490 2 0 2 17 + 1370 106 1 C 5 2 1 1 1 F px 5.490 2 0 2 18 + 1371 106 1 C 6 2 1 -1 2 F py 5.490 2 0 2 19 + 1372 106 1 C 7 2 1 0 2 F pz 5.490 2 0 2 20 + 1373 106 1 C 8 2 1 1 2 F px 5.490 2 0 2 21 + 1374 106 1 C 9 3 2 -2 1 T Pdxy 5.490 2 0 2 22 + 1375 106 1 C 10 3 2 -1 1 T Pdyz 5.490 2 0 2 23 + 1376 106 1 C 11 3 2 0 1 T Pdz2 5.490 2 0 2 24 + 1377 106 1 C 12 3 2 1 1 T Pdxz 5.490 2 0 2 25 + 1378 106 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 0 2 26 + 1379 107 1 C 1 2 0 0 1 F s 4.511 -2 0 2 1 + 1380 107 1 C 2 2 0 0 2 F s 4.511 -2 0 2 2 + 1381 107 1 C 3 2 1 -1 1 F py 5.490 -2 0 2 3 + 1382 107 1 C 4 2 1 0 1 F pz 5.490 -2 0 2 4 + 1383 107 1 C 5 2 1 1 1 F px 5.490 -2 0 2 5 + 1384 107 1 C 6 2 1 -1 2 F py 5.490 -2 0 2 6 + 1385 107 1 C 7 2 1 0 2 F pz 5.490 -2 0 2 7 + 1386 107 1 C 8 2 1 1 2 F px 5.490 -2 0 2 8 + 1387 107 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 2 9 + 1388 107 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 2 10 + 1389 107 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 2 11 + 1390 107 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 2 12 + 1391 107 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 2 13 + 1392 108 1 C 1 2 0 0 1 F s 4.511 -2 0 2 14 + 1393 108 1 C 2 2 0 0 2 F s 4.511 -2 0 2 15 + 1394 108 1 C 3 2 1 -1 1 F py 5.490 -2 0 2 16 + 1395 108 1 C 4 2 1 0 1 F pz 5.490 -2 0 2 17 + 1396 108 1 C 5 2 1 1 1 F px 5.490 -2 0 2 18 + 1397 108 1 C 6 2 1 -1 2 F py 5.490 -2 0 2 19 + 1398 108 1 C 7 2 1 0 2 F pz 5.490 -2 0 2 20 + 1399 108 1 C 8 2 1 1 2 F px 5.490 -2 0 2 21 + 1400 108 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 2 22 + 1401 108 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 2 23 + 1402 108 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 2 24 + 1403 108 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 2 25 + 1404 108 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 2 26 + 1405 109 1 C 1 2 0 0 1 F s 4.511 -1 0 2 1 + 1406 109 1 C 2 2 0 0 2 F s 4.511 -1 0 2 2 + 1407 109 1 C 3 2 1 -1 1 F py 5.490 -1 0 2 3 + 1408 109 1 C 4 2 1 0 1 F pz 5.490 -1 0 2 4 + 1409 109 1 C 5 2 1 1 1 F px 5.490 -1 0 2 5 + 1410 109 1 C 6 2 1 -1 2 F py 5.490 -1 0 2 6 + 1411 109 1 C 7 2 1 0 2 F pz 5.490 -1 0 2 7 + 1412 109 1 C 8 2 1 1 2 F px 5.490 -1 0 2 8 + 1413 109 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 2 9 + 1414 109 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 2 10 + 1415 109 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 2 11 + 1416 109 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 2 12 + 1417 109 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 2 13 + 1418 110 1 C 1 2 0 0 1 F s 4.511 -1 0 2 14 + 1419 110 1 C 2 2 0 0 2 F s 4.511 -1 0 2 15 + 1420 110 1 C 3 2 1 -1 1 F py 5.490 -1 0 2 16 + 1421 110 1 C 4 2 1 0 1 F pz 5.490 -1 0 2 17 + 1422 110 1 C 5 2 1 1 1 F px 5.490 -1 0 2 18 + 1423 110 1 C 6 2 1 -1 2 F py 5.490 -1 0 2 19 + 1424 110 1 C 7 2 1 0 2 F pz 5.490 -1 0 2 20 + 1425 110 1 C 8 2 1 1 2 F px 5.490 -1 0 2 21 + 1426 110 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 2 22 + 1427 110 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 2 23 + 1428 110 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 2 24 + 1429 110 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 2 25 + 1430 110 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 2 26 + 1431 111 1 C 1 2 0 0 1 F s 4.511 0 1 2 1 + 1432 111 1 C 2 2 0 0 2 F s 4.511 0 1 2 2 + 1433 111 1 C 3 2 1 -1 1 F py 5.490 0 1 2 3 + 1434 111 1 C 4 2 1 0 1 F pz 5.490 0 1 2 4 + 1435 111 1 C 5 2 1 1 1 F px 5.490 0 1 2 5 + 1436 111 1 C 6 2 1 -1 2 F py 5.490 0 1 2 6 + 1437 111 1 C 7 2 1 0 2 F pz 5.490 0 1 2 7 + 1438 111 1 C 8 2 1 1 2 F px 5.490 0 1 2 8 + 1439 111 1 C 9 3 2 -2 1 T Pdxy 5.490 0 1 2 9 + 1440 111 1 C 10 3 2 -1 1 T Pdyz 5.490 0 1 2 10 + 1441 111 1 C 11 3 2 0 1 T Pdz2 5.490 0 1 2 11 + 1442 111 1 C 12 3 2 1 1 T Pdxz 5.490 0 1 2 12 + 1443 111 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 1 2 13 + 1444 112 1 C 1 2 0 0 1 F s 4.511 0 1 2 14 + 1445 112 1 C 2 2 0 0 2 F s 4.511 0 1 2 15 + 1446 112 1 C 3 2 1 -1 1 F py 5.490 0 1 2 16 + 1447 112 1 C 4 2 1 0 1 F pz 5.490 0 1 2 17 + 1448 112 1 C 5 2 1 1 1 F px 5.490 0 1 2 18 + 1449 112 1 C 6 2 1 -1 2 F py 5.490 0 1 2 19 + 1450 112 1 C 7 2 1 0 2 F pz 5.490 0 1 2 20 + 1451 112 1 C 8 2 1 1 2 F px 5.490 0 1 2 21 + 1452 112 1 C 9 3 2 -2 1 T Pdxy 5.490 0 1 2 22 + 1453 112 1 C 10 3 2 -1 1 T Pdyz 5.490 0 1 2 23 + 1454 112 1 C 11 3 2 0 1 T Pdz2 5.490 0 1 2 24 + 1455 112 1 C 12 3 2 1 1 T Pdxz 5.490 0 1 2 25 + 1456 112 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 1 2 26 + 1457 113 1 C 1 2 0 0 1 F s 4.511 1 1 2 1 + 1458 113 1 C 2 2 0 0 2 F s 4.511 1 1 2 2 + 1459 113 1 C 3 2 1 -1 1 F py 5.490 1 1 2 3 + 1460 113 1 C 4 2 1 0 1 F pz 5.490 1 1 2 4 + 1461 113 1 C 5 2 1 1 1 F px 5.490 1 1 2 5 + 1462 113 1 C 6 2 1 -1 2 F py 5.490 1 1 2 6 + 1463 113 1 C 7 2 1 0 2 F pz 5.490 1 1 2 7 + 1464 113 1 C 8 2 1 1 2 F px 5.490 1 1 2 8 + 1465 113 1 C 9 3 2 -2 1 T Pdxy 5.490 1 1 2 9 + 1466 113 1 C 10 3 2 -1 1 T Pdyz 5.490 1 1 2 10 + 1467 113 1 C 11 3 2 0 1 T Pdz2 5.490 1 1 2 11 + 1468 113 1 C 12 3 2 1 1 T Pdxz 5.490 1 1 2 12 + 1469 113 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 1 2 13 + 1470 114 1 C 1 2 0 0 1 F s 4.511 1 1 2 14 + 1471 114 1 C 2 2 0 0 2 F s 4.511 1 1 2 15 + 1472 114 1 C 3 2 1 -1 1 F py 5.490 1 1 2 16 + 1473 114 1 C 4 2 1 0 1 F pz 5.490 1 1 2 17 + 1474 114 1 C 5 2 1 1 1 F px 5.490 1 1 2 18 + 1475 114 1 C 6 2 1 -1 2 F py 5.490 1 1 2 19 + 1476 114 1 C 7 2 1 0 2 F pz 5.490 1 1 2 20 + 1477 114 1 C 8 2 1 1 2 F px 5.490 1 1 2 21 + 1478 114 1 C 9 3 2 -2 1 T Pdxy 5.490 1 1 2 22 + 1479 114 1 C 10 3 2 -1 1 T Pdyz 5.490 1 1 2 23 + 1480 114 1 C 11 3 2 0 1 T Pdz2 5.490 1 1 2 24 + 1481 114 1 C 12 3 2 1 1 T Pdxz 5.490 1 1 2 25 + 1482 114 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 1 2 26 + 1483 115 1 C 1 2 0 0 1 F s 4.511 2 1 2 1 + 1484 115 1 C 2 2 0 0 2 F s 4.511 2 1 2 2 + 1485 115 1 C 3 2 1 -1 1 F py 5.490 2 1 2 3 + 1486 115 1 C 4 2 1 0 1 F pz 5.490 2 1 2 4 + 1487 115 1 C 5 2 1 1 1 F px 5.490 2 1 2 5 + 1488 115 1 C 6 2 1 -1 2 F py 5.490 2 1 2 6 + 1489 115 1 C 7 2 1 0 2 F pz 5.490 2 1 2 7 + 1490 115 1 C 8 2 1 1 2 F px 5.490 2 1 2 8 + 1491 115 1 C 9 3 2 -2 1 T Pdxy 5.490 2 1 2 9 + 1492 115 1 C 10 3 2 -1 1 T Pdyz 5.490 2 1 2 10 + 1493 115 1 C 11 3 2 0 1 T Pdz2 5.490 2 1 2 11 + 1494 115 1 C 12 3 2 1 1 T Pdxz 5.490 2 1 2 12 + 1495 115 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 1 2 13 + 1496 116 1 C 1 2 0 0 1 F s 4.511 2 1 2 14 + 1497 116 1 C 2 2 0 0 2 F s 4.511 2 1 2 15 + 1498 116 1 C 3 2 1 -1 1 F py 5.490 2 1 2 16 + 1499 116 1 C 4 2 1 0 1 F pz 5.490 2 1 2 17 + 1500 116 1 C 5 2 1 1 1 F px 5.490 2 1 2 18 + 1501 116 1 C 6 2 1 -1 2 F py 5.490 2 1 2 19 + 1502 116 1 C 7 2 1 0 2 F pz 5.490 2 1 2 20 + 1503 116 1 C 8 2 1 1 2 F px 5.490 2 1 2 21 + 1504 116 1 C 9 3 2 -2 1 T Pdxy 5.490 2 1 2 22 + 1505 116 1 C 10 3 2 -1 1 T Pdyz 5.490 2 1 2 23 + 1506 116 1 C 11 3 2 0 1 T Pdz2 5.490 2 1 2 24 + 1507 116 1 C 12 3 2 1 1 T Pdxz 5.490 2 1 2 25 + 1508 116 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 1 2 26 + 1509 117 1 C 1 2 0 0 1 F s 4.511 -2 1 2 1 + 1510 117 1 C 2 2 0 0 2 F s 4.511 -2 1 2 2 + 1511 117 1 C 3 2 1 -1 1 F py 5.490 -2 1 2 3 + 1512 117 1 C 4 2 1 0 1 F pz 5.490 -2 1 2 4 + 1513 117 1 C 5 2 1 1 1 F px 5.490 -2 1 2 5 + 1514 117 1 C 6 2 1 -1 2 F py 5.490 -2 1 2 6 + 1515 117 1 C 7 2 1 0 2 F pz 5.490 -2 1 2 7 + 1516 117 1 C 8 2 1 1 2 F px 5.490 -2 1 2 8 + 1517 117 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 1 2 9 + 1518 117 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 1 2 10 + 1519 117 1 C 11 3 2 0 1 T Pdz2 5.490 -2 1 2 11 + 1520 117 1 C 12 3 2 1 1 T Pdxz 5.490 -2 1 2 12 + 1521 117 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 1 2 13 + 1522 118 1 C 1 2 0 0 1 F s 4.511 -2 1 2 14 + 1523 118 1 C 2 2 0 0 2 F s 4.511 -2 1 2 15 + 1524 118 1 C 3 2 1 -1 1 F py 5.490 -2 1 2 16 + 1525 118 1 C 4 2 1 0 1 F pz 5.490 -2 1 2 17 + 1526 118 1 C 5 2 1 1 1 F px 5.490 -2 1 2 18 + 1527 118 1 C 6 2 1 -1 2 F py 5.490 -2 1 2 19 + 1528 118 1 C 7 2 1 0 2 F pz 5.490 -2 1 2 20 + 1529 118 1 C 8 2 1 1 2 F px 5.490 -2 1 2 21 + 1530 118 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 1 2 22 + 1531 118 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 1 2 23 + 1532 118 1 C 11 3 2 0 1 T Pdz2 5.490 -2 1 2 24 + 1533 118 1 C 12 3 2 1 1 T Pdxz 5.490 -2 1 2 25 + 1534 118 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 1 2 26 + 1535 119 1 C 1 2 0 0 1 F s 4.511 -1 1 2 1 + 1536 119 1 C 2 2 0 0 2 F s 4.511 -1 1 2 2 + 1537 119 1 C 3 2 1 -1 1 F py 5.490 -1 1 2 3 + 1538 119 1 C 4 2 1 0 1 F pz 5.490 -1 1 2 4 + 1539 119 1 C 5 2 1 1 1 F px 5.490 -1 1 2 5 + 1540 119 1 C 6 2 1 -1 2 F py 5.490 -1 1 2 6 + 1541 119 1 C 7 2 1 0 2 F pz 5.490 -1 1 2 7 + 1542 119 1 C 8 2 1 1 2 F px 5.490 -1 1 2 8 + 1543 119 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 1 2 9 + 1544 119 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 1 2 10 + 1545 119 1 C 11 3 2 0 1 T Pdz2 5.490 -1 1 2 11 + 1546 119 1 C 12 3 2 1 1 T Pdxz 5.490 -1 1 2 12 + 1547 119 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 1 2 13 + 1548 120 1 C 1 2 0 0 1 F s 4.511 -1 1 2 14 + 1549 120 1 C 2 2 0 0 2 F s 4.511 -1 1 2 15 + 1550 120 1 C 3 2 1 -1 1 F py 5.490 -1 1 2 16 + 1551 120 1 C 4 2 1 0 1 F pz 5.490 -1 1 2 17 + 1552 120 1 C 5 2 1 1 1 F px 5.490 -1 1 2 18 + 1553 120 1 C 6 2 1 -1 2 F py 5.490 -1 1 2 19 + 1554 120 1 C 7 2 1 0 2 F pz 5.490 -1 1 2 20 + 1555 120 1 C 8 2 1 1 2 F px 5.490 -1 1 2 21 + 1556 120 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 1 2 22 + 1557 120 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 1 2 23 + 1558 120 1 C 11 3 2 0 1 T Pdz2 5.490 -1 1 2 24 + 1559 120 1 C 12 3 2 1 1 T Pdxz 5.490 -1 1 2 25 + 1560 120 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 1 2 26 + 1561 121 1 C 1 2 0 0 1 F s 4.511 0 2 2 1 + 1562 121 1 C 2 2 0 0 2 F s 4.511 0 2 2 2 + 1563 121 1 C 3 2 1 -1 1 F py 5.490 0 2 2 3 + 1564 121 1 C 4 2 1 0 1 F pz 5.490 0 2 2 4 + 1565 121 1 C 5 2 1 1 1 F px 5.490 0 2 2 5 + 1566 121 1 C 6 2 1 -1 2 F py 5.490 0 2 2 6 + 1567 121 1 C 7 2 1 0 2 F pz 5.490 0 2 2 7 + 1568 121 1 C 8 2 1 1 2 F px 5.490 0 2 2 8 + 1569 121 1 C 9 3 2 -2 1 T Pdxy 5.490 0 2 2 9 + 1570 121 1 C 10 3 2 -1 1 T Pdyz 5.490 0 2 2 10 + 1571 121 1 C 11 3 2 0 1 T Pdz2 5.490 0 2 2 11 + 1572 121 1 C 12 3 2 1 1 T Pdxz 5.490 0 2 2 12 + 1573 121 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 2 2 13 + 1574 122 1 C 1 2 0 0 1 F s 4.511 0 2 2 14 + 1575 122 1 C 2 2 0 0 2 F s 4.511 0 2 2 15 + 1576 122 1 C 3 2 1 -1 1 F py 5.490 0 2 2 16 + 1577 122 1 C 4 2 1 0 1 F pz 5.490 0 2 2 17 + 1578 122 1 C 5 2 1 1 1 F px 5.490 0 2 2 18 + 1579 122 1 C 6 2 1 -1 2 F py 5.490 0 2 2 19 + 1580 122 1 C 7 2 1 0 2 F pz 5.490 0 2 2 20 + 1581 122 1 C 8 2 1 1 2 F px 5.490 0 2 2 21 + 1582 122 1 C 9 3 2 -2 1 T Pdxy 5.490 0 2 2 22 + 1583 122 1 C 10 3 2 -1 1 T Pdyz 5.490 0 2 2 23 + 1584 122 1 C 11 3 2 0 1 T Pdz2 5.490 0 2 2 24 + 1585 122 1 C 12 3 2 1 1 T Pdxz 5.490 0 2 2 25 + 1586 122 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 2 2 26 + 1587 123 1 C 1 2 0 0 1 F s 4.511 1 2 2 1 + 1588 123 1 C 2 2 0 0 2 F s 4.511 1 2 2 2 + 1589 123 1 C 3 2 1 -1 1 F py 5.490 1 2 2 3 + 1590 123 1 C 4 2 1 0 1 F pz 5.490 1 2 2 4 + 1591 123 1 C 5 2 1 1 1 F px 5.490 1 2 2 5 + 1592 123 1 C 6 2 1 -1 2 F py 5.490 1 2 2 6 + 1593 123 1 C 7 2 1 0 2 F pz 5.490 1 2 2 7 + 1594 123 1 C 8 2 1 1 2 F px 5.490 1 2 2 8 + 1595 123 1 C 9 3 2 -2 1 T Pdxy 5.490 1 2 2 9 + 1596 123 1 C 10 3 2 -1 1 T Pdyz 5.490 1 2 2 10 + 1597 123 1 C 11 3 2 0 1 T Pdz2 5.490 1 2 2 11 + 1598 123 1 C 12 3 2 1 1 T Pdxz 5.490 1 2 2 12 + 1599 123 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 2 2 13 + 1600 124 1 C 1 2 0 0 1 F s 4.511 1 2 2 14 + 1601 124 1 C 2 2 0 0 2 F s 4.511 1 2 2 15 + 1602 124 1 C 3 2 1 -1 1 F py 5.490 1 2 2 16 + 1603 124 1 C 4 2 1 0 1 F pz 5.490 1 2 2 17 + 1604 124 1 C 5 2 1 1 1 F px 5.490 1 2 2 18 + 1605 124 1 C 6 2 1 -1 2 F py 5.490 1 2 2 19 + 1606 124 1 C 7 2 1 0 2 F pz 5.490 1 2 2 20 + 1607 124 1 C 8 2 1 1 2 F px 5.490 1 2 2 21 + 1608 124 1 C 9 3 2 -2 1 T Pdxy 5.490 1 2 2 22 + 1609 124 1 C 10 3 2 -1 1 T Pdyz 5.490 1 2 2 23 + 1610 124 1 C 11 3 2 0 1 T Pdz2 5.490 1 2 2 24 + 1611 124 1 C 12 3 2 1 1 T Pdxz 5.490 1 2 2 25 + 1612 124 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 2 2 26 + 1613 125 1 C 1 2 0 0 1 F s 4.511 2 2 2 1 + 1614 125 1 C 2 2 0 0 2 F s 4.511 2 2 2 2 + 1615 125 1 C 3 2 1 -1 1 F py 5.490 2 2 2 3 + 1616 125 1 C 4 2 1 0 1 F pz 5.490 2 2 2 4 + 1617 125 1 C 5 2 1 1 1 F px 5.490 2 2 2 5 + 1618 125 1 C 6 2 1 -1 2 F py 5.490 2 2 2 6 + 1619 125 1 C 7 2 1 0 2 F pz 5.490 2 2 2 7 + 1620 125 1 C 8 2 1 1 2 F px 5.490 2 2 2 8 + 1621 125 1 C 9 3 2 -2 1 T Pdxy 5.490 2 2 2 9 + 1622 125 1 C 10 3 2 -1 1 T Pdyz 5.490 2 2 2 10 + 1623 125 1 C 11 3 2 0 1 T Pdz2 5.490 2 2 2 11 + 1624 125 1 C 12 3 2 1 1 T Pdxz 5.490 2 2 2 12 + 1625 125 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 2 2 13 + 1626 126 1 C 1 2 0 0 1 F s 4.511 2 2 2 14 + 1627 126 1 C 2 2 0 0 2 F s 4.511 2 2 2 15 + 1628 126 1 C 3 2 1 -1 1 F py 5.490 2 2 2 16 + 1629 126 1 C 4 2 1 0 1 F pz 5.490 2 2 2 17 + 1630 126 1 C 5 2 1 1 1 F px 5.490 2 2 2 18 + 1631 126 1 C 6 2 1 -1 2 F py 5.490 2 2 2 19 + 1632 126 1 C 7 2 1 0 2 F pz 5.490 2 2 2 20 + 1633 126 1 C 8 2 1 1 2 F px 5.490 2 2 2 21 + 1634 126 1 C 9 3 2 -2 1 T Pdxy 5.490 2 2 2 22 + 1635 126 1 C 10 3 2 -1 1 T Pdyz 5.490 2 2 2 23 + 1636 126 1 C 11 3 2 0 1 T Pdz2 5.490 2 2 2 24 + 1637 126 1 C 12 3 2 1 1 T Pdxz 5.490 2 2 2 25 + 1638 126 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 2 2 26 + 1639 127 1 C 1 2 0 0 1 F s 4.511 -2 2 2 1 + 1640 127 1 C 2 2 0 0 2 F s 4.511 -2 2 2 2 + 1641 127 1 C 3 2 1 -1 1 F py 5.490 -2 2 2 3 + 1642 127 1 C 4 2 1 0 1 F pz 5.490 -2 2 2 4 + 1643 127 1 C 5 2 1 1 1 F px 5.490 -2 2 2 5 + 1644 127 1 C 6 2 1 -1 2 F py 5.490 -2 2 2 6 + 1645 127 1 C 7 2 1 0 2 F pz 5.490 -2 2 2 7 + 1646 127 1 C 8 2 1 1 2 F px 5.490 -2 2 2 8 + 1647 127 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 2 2 9 + 1648 127 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 2 2 10 + 1649 127 1 C 11 3 2 0 1 T Pdz2 5.490 -2 2 2 11 + 1650 127 1 C 12 3 2 1 1 T Pdxz 5.490 -2 2 2 12 + 1651 127 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 2 2 13 + 1652 128 1 C 1 2 0 0 1 F s 4.511 -2 2 2 14 + 1653 128 1 C 2 2 0 0 2 F s 4.511 -2 2 2 15 + 1654 128 1 C 3 2 1 -1 1 F py 5.490 -2 2 2 16 + 1655 128 1 C 4 2 1 0 1 F pz 5.490 -2 2 2 17 + 1656 128 1 C 5 2 1 1 1 F px 5.490 -2 2 2 18 + 1657 128 1 C 6 2 1 -1 2 F py 5.490 -2 2 2 19 + 1658 128 1 C 7 2 1 0 2 F pz 5.490 -2 2 2 20 + 1659 128 1 C 8 2 1 1 2 F px 5.490 -2 2 2 21 + 1660 128 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 2 2 22 + 1661 128 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 2 2 23 + 1662 128 1 C 11 3 2 0 1 T Pdz2 5.490 -2 2 2 24 + 1663 128 1 C 12 3 2 1 1 T Pdxz 5.490 -2 2 2 25 + 1664 128 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 2 2 26 + 1665 129 1 C 1 2 0 0 1 F s 4.511 -1 2 2 1 + 1666 129 1 C 2 2 0 0 2 F s 4.511 -1 2 2 2 + 1667 129 1 C 3 2 1 -1 1 F py 5.490 -1 2 2 3 + 1668 129 1 C 4 2 1 0 1 F pz 5.490 -1 2 2 4 + 1669 129 1 C 5 2 1 1 1 F px 5.490 -1 2 2 5 + 1670 129 1 C 6 2 1 -1 2 F py 5.490 -1 2 2 6 + 1671 129 1 C 7 2 1 0 2 F pz 5.490 -1 2 2 7 + 1672 129 1 C 8 2 1 1 2 F px 5.490 -1 2 2 8 + 1673 129 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 2 2 9 + 1674 129 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 2 2 10 + 1675 129 1 C 11 3 2 0 1 T Pdz2 5.490 -1 2 2 11 + 1676 129 1 C 12 3 2 1 1 T Pdxz 5.490 -1 2 2 12 + 1677 129 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 2 2 13 + 1678 130 1 C 1 2 0 0 1 F s 4.511 -1 2 2 14 + 1679 130 1 C 2 2 0 0 2 F s 4.511 -1 2 2 15 + 1680 130 1 C 3 2 1 -1 1 F py 5.490 -1 2 2 16 + 1681 130 1 C 4 2 1 0 1 F pz 5.490 -1 2 2 17 + 1682 130 1 C 5 2 1 1 1 F px 5.490 -1 2 2 18 + 1683 130 1 C 6 2 1 -1 2 F py 5.490 -1 2 2 19 + 1684 130 1 C 7 2 1 0 2 F pz 5.490 -1 2 2 20 + 1685 130 1 C 8 2 1 1 2 F px 5.490 -1 2 2 21 + 1686 130 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 2 2 22 + 1687 130 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 2 2 23 + 1688 130 1 C 11 3 2 0 1 T Pdz2 5.490 -1 2 2 24 + 1689 130 1 C 12 3 2 1 1 T Pdxz 5.490 -1 2 2 25 + 1690 130 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 2 2 26 + 1691 131 1 C 1 2 0 0 1 F s 4.511 0 -2 2 1 + 1692 131 1 C 2 2 0 0 2 F s 4.511 0 -2 2 2 + 1693 131 1 C 3 2 1 -1 1 F py 5.490 0 -2 2 3 + 1694 131 1 C 4 2 1 0 1 F pz 5.490 0 -2 2 4 + 1695 131 1 C 5 2 1 1 1 F px 5.490 0 -2 2 5 + 1696 131 1 C 6 2 1 -1 2 F py 5.490 0 -2 2 6 + 1697 131 1 C 7 2 1 0 2 F pz 5.490 0 -2 2 7 + 1698 131 1 C 8 2 1 1 2 F px 5.490 0 -2 2 8 + 1699 131 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -2 2 9 + 1700 131 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -2 2 10 + 1701 131 1 C 11 3 2 0 1 T Pdz2 5.490 0 -2 2 11 + 1702 131 1 C 12 3 2 1 1 T Pdxz 5.490 0 -2 2 12 + 1703 131 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -2 2 13 + 1704 132 1 C 1 2 0 0 1 F s 4.511 0 -2 2 14 + 1705 132 1 C 2 2 0 0 2 F s 4.511 0 -2 2 15 + 1706 132 1 C 3 2 1 -1 1 F py 5.490 0 -2 2 16 + 1707 132 1 C 4 2 1 0 1 F pz 5.490 0 -2 2 17 + 1708 132 1 C 5 2 1 1 1 F px 5.490 0 -2 2 18 + 1709 132 1 C 6 2 1 -1 2 F py 5.490 0 -2 2 19 + 1710 132 1 C 7 2 1 0 2 F pz 5.490 0 -2 2 20 + 1711 132 1 C 8 2 1 1 2 F px 5.490 0 -2 2 21 + 1712 132 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -2 2 22 + 1713 132 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -2 2 23 + 1714 132 1 C 11 3 2 0 1 T Pdz2 5.490 0 -2 2 24 + 1715 132 1 C 12 3 2 1 1 T Pdxz 5.490 0 -2 2 25 + 1716 132 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -2 2 26 + 1717 133 1 C 1 2 0 0 1 F s 4.511 1 -2 2 1 + 1718 133 1 C 2 2 0 0 2 F s 4.511 1 -2 2 2 + 1719 133 1 C 3 2 1 -1 1 F py 5.490 1 -2 2 3 + 1720 133 1 C 4 2 1 0 1 F pz 5.490 1 -2 2 4 + 1721 133 1 C 5 2 1 1 1 F px 5.490 1 -2 2 5 + 1722 133 1 C 6 2 1 -1 2 F py 5.490 1 -2 2 6 + 1723 133 1 C 7 2 1 0 2 F pz 5.490 1 -2 2 7 + 1724 133 1 C 8 2 1 1 2 F px 5.490 1 -2 2 8 + 1725 133 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -2 2 9 + 1726 133 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -2 2 10 + 1727 133 1 C 11 3 2 0 1 T Pdz2 5.490 1 -2 2 11 + 1728 133 1 C 12 3 2 1 1 T Pdxz 5.490 1 -2 2 12 + 1729 133 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -2 2 13 + 1730 134 1 C 1 2 0 0 1 F s 4.511 1 -2 2 14 + 1731 134 1 C 2 2 0 0 2 F s 4.511 1 -2 2 15 + 1732 134 1 C 3 2 1 -1 1 F py 5.490 1 -2 2 16 + 1733 134 1 C 4 2 1 0 1 F pz 5.490 1 -2 2 17 + 1734 134 1 C 5 2 1 1 1 F px 5.490 1 -2 2 18 + 1735 134 1 C 6 2 1 -1 2 F py 5.490 1 -2 2 19 + 1736 134 1 C 7 2 1 0 2 F pz 5.490 1 -2 2 20 + 1737 134 1 C 8 2 1 1 2 F px 5.490 1 -2 2 21 + 1738 134 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -2 2 22 + 1739 134 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -2 2 23 + 1740 134 1 C 11 3 2 0 1 T Pdz2 5.490 1 -2 2 24 + 1741 134 1 C 12 3 2 1 1 T Pdxz 5.490 1 -2 2 25 + 1742 134 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -2 2 26 + 1743 135 1 C 1 2 0 0 1 F s 4.511 2 -2 2 1 + 1744 135 1 C 2 2 0 0 2 F s 4.511 2 -2 2 2 + 1745 135 1 C 3 2 1 -1 1 F py 5.490 2 -2 2 3 + 1746 135 1 C 4 2 1 0 1 F pz 5.490 2 -2 2 4 + 1747 135 1 C 5 2 1 1 1 F px 5.490 2 -2 2 5 + 1748 135 1 C 6 2 1 -1 2 F py 5.490 2 -2 2 6 + 1749 135 1 C 7 2 1 0 2 F pz 5.490 2 -2 2 7 + 1750 135 1 C 8 2 1 1 2 F px 5.490 2 -2 2 8 + 1751 135 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -2 2 9 + 1752 135 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -2 2 10 + 1753 135 1 C 11 3 2 0 1 T Pdz2 5.490 2 -2 2 11 + 1754 135 1 C 12 3 2 1 1 T Pdxz 5.490 2 -2 2 12 + 1755 135 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -2 2 13 + 1756 136 1 C 1 2 0 0 1 F s 4.511 2 -2 2 14 + 1757 136 1 C 2 2 0 0 2 F s 4.511 2 -2 2 15 + 1758 136 1 C 3 2 1 -1 1 F py 5.490 2 -2 2 16 + 1759 136 1 C 4 2 1 0 1 F pz 5.490 2 -2 2 17 + 1760 136 1 C 5 2 1 1 1 F px 5.490 2 -2 2 18 + 1761 136 1 C 6 2 1 -1 2 F py 5.490 2 -2 2 19 + 1762 136 1 C 7 2 1 0 2 F pz 5.490 2 -2 2 20 + 1763 136 1 C 8 2 1 1 2 F px 5.490 2 -2 2 21 + 1764 136 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -2 2 22 + 1765 136 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -2 2 23 + 1766 136 1 C 11 3 2 0 1 T Pdz2 5.490 2 -2 2 24 + 1767 136 1 C 12 3 2 1 1 T Pdxz 5.490 2 -2 2 25 + 1768 136 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -2 2 26 + 1769 137 1 C 1 2 0 0 1 F s 4.511 -2 -2 2 1 + 1770 137 1 C 2 2 0 0 2 F s 4.511 -2 -2 2 2 + 1771 137 1 C 3 2 1 -1 1 F py 5.490 -2 -2 2 3 + 1772 137 1 C 4 2 1 0 1 F pz 5.490 -2 -2 2 4 + 1773 137 1 C 5 2 1 1 1 F px 5.490 -2 -2 2 5 + 1774 137 1 C 6 2 1 -1 2 F py 5.490 -2 -2 2 6 + 1775 137 1 C 7 2 1 0 2 F pz 5.490 -2 -2 2 7 + 1776 137 1 C 8 2 1 1 2 F px 5.490 -2 -2 2 8 + 1777 137 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -2 2 9 + 1778 137 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -2 2 10 + 1779 137 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -2 2 11 + 1780 137 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -2 2 12 + 1781 137 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -2 2 13 + 1782 138 1 C 1 2 0 0 1 F s 4.511 -2 -2 2 14 + 1783 138 1 C 2 2 0 0 2 F s 4.511 -2 -2 2 15 + 1784 138 1 C 3 2 1 -1 1 F py 5.490 -2 -2 2 16 + 1785 138 1 C 4 2 1 0 1 F pz 5.490 -2 -2 2 17 + 1786 138 1 C 5 2 1 1 1 F px 5.490 -2 -2 2 18 + 1787 138 1 C 6 2 1 -1 2 F py 5.490 -2 -2 2 19 + 1788 138 1 C 7 2 1 0 2 F pz 5.490 -2 -2 2 20 + 1789 138 1 C 8 2 1 1 2 F px 5.490 -2 -2 2 21 + 1790 138 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -2 2 22 + 1791 138 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -2 2 23 + 1792 138 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -2 2 24 + 1793 138 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -2 2 25 + 1794 138 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -2 2 26 + 1795 139 1 C 1 2 0 0 1 F s 4.511 -1 -2 2 1 + 1796 139 1 C 2 2 0 0 2 F s 4.511 -1 -2 2 2 + 1797 139 1 C 3 2 1 -1 1 F py 5.490 -1 -2 2 3 + 1798 139 1 C 4 2 1 0 1 F pz 5.490 -1 -2 2 4 + 1799 139 1 C 5 2 1 1 1 F px 5.490 -1 -2 2 5 + 1800 139 1 C 6 2 1 -1 2 F py 5.490 -1 -2 2 6 + 1801 139 1 C 7 2 1 0 2 F pz 5.490 -1 -2 2 7 + 1802 139 1 C 8 2 1 1 2 F px 5.490 -1 -2 2 8 + 1803 139 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -2 2 9 + 1804 139 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -2 2 10 + 1805 139 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -2 2 11 + 1806 139 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -2 2 12 + 1807 139 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -2 2 13 + 1808 140 1 C 1 2 0 0 1 F s 4.511 -1 -2 2 14 + 1809 140 1 C 2 2 0 0 2 F s 4.511 -1 -2 2 15 + 1810 140 1 C 3 2 1 -1 1 F py 5.490 -1 -2 2 16 + 1811 140 1 C 4 2 1 0 1 F pz 5.490 -1 -2 2 17 + 1812 140 1 C 5 2 1 1 1 F px 5.490 -1 -2 2 18 + 1813 140 1 C 6 2 1 -1 2 F py 5.490 -1 -2 2 19 + 1814 140 1 C 7 2 1 0 2 F pz 5.490 -1 -2 2 20 + 1815 140 1 C 8 2 1 1 2 F px 5.490 -1 -2 2 21 + 1816 140 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -2 2 22 + 1817 140 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -2 2 23 + 1818 140 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -2 2 24 + 1819 140 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -2 2 25 + 1820 140 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -2 2 26 + 1821 141 1 C 1 2 0 0 1 F s 4.511 0 -1 2 1 + 1822 141 1 C 2 2 0 0 2 F s 4.511 0 -1 2 2 + 1823 141 1 C 3 2 1 -1 1 F py 5.490 0 -1 2 3 + 1824 141 1 C 4 2 1 0 1 F pz 5.490 0 -1 2 4 + 1825 141 1 C 5 2 1 1 1 F px 5.490 0 -1 2 5 + 1826 141 1 C 6 2 1 -1 2 F py 5.490 0 -1 2 6 + 1827 141 1 C 7 2 1 0 2 F pz 5.490 0 -1 2 7 + 1828 141 1 C 8 2 1 1 2 F px 5.490 0 -1 2 8 + 1829 141 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 2 9 + 1830 141 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 2 10 + 1831 141 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 2 11 + 1832 141 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 2 12 + 1833 141 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 2 13 + 1834 142 1 C 1 2 0 0 1 F s 4.511 0 -1 2 14 + 1835 142 1 C 2 2 0 0 2 F s 4.511 0 -1 2 15 + 1836 142 1 C 3 2 1 -1 1 F py 5.490 0 -1 2 16 + 1837 142 1 C 4 2 1 0 1 F pz 5.490 0 -1 2 17 + 1838 142 1 C 5 2 1 1 1 F px 5.490 0 -1 2 18 + 1839 142 1 C 6 2 1 -1 2 F py 5.490 0 -1 2 19 + 1840 142 1 C 7 2 1 0 2 F pz 5.490 0 -1 2 20 + 1841 142 1 C 8 2 1 1 2 F px 5.490 0 -1 2 21 + 1842 142 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 2 22 + 1843 142 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 2 23 + 1844 142 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 2 24 + 1845 142 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 2 25 + 1846 142 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 2 26 + 1847 143 1 C 1 2 0 0 1 F s 4.511 1 -1 2 1 + 1848 143 1 C 2 2 0 0 2 F s 4.511 1 -1 2 2 + 1849 143 1 C 3 2 1 -1 1 F py 5.490 1 -1 2 3 + 1850 143 1 C 4 2 1 0 1 F pz 5.490 1 -1 2 4 + 1851 143 1 C 5 2 1 1 1 F px 5.490 1 -1 2 5 + 1852 143 1 C 6 2 1 -1 2 F py 5.490 1 -1 2 6 + 1853 143 1 C 7 2 1 0 2 F pz 5.490 1 -1 2 7 + 1854 143 1 C 8 2 1 1 2 F px 5.490 1 -1 2 8 + 1855 143 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -1 2 9 + 1856 143 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -1 2 10 + 1857 143 1 C 11 3 2 0 1 T Pdz2 5.490 1 -1 2 11 + 1858 143 1 C 12 3 2 1 1 T Pdxz 5.490 1 -1 2 12 + 1859 143 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -1 2 13 + 1860 144 1 C 1 2 0 0 1 F s 4.511 1 -1 2 14 + 1861 144 1 C 2 2 0 0 2 F s 4.511 1 -1 2 15 + 1862 144 1 C 3 2 1 -1 1 F py 5.490 1 -1 2 16 + 1863 144 1 C 4 2 1 0 1 F pz 5.490 1 -1 2 17 + 1864 144 1 C 5 2 1 1 1 F px 5.490 1 -1 2 18 + 1865 144 1 C 6 2 1 -1 2 F py 5.490 1 -1 2 19 + 1866 144 1 C 7 2 1 0 2 F pz 5.490 1 -1 2 20 + 1867 144 1 C 8 2 1 1 2 F px 5.490 1 -1 2 21 + 1868 144 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -1 2 22 + 1869 144 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -1 2 23 + 1870 144 1 C 11 3 2 0 1 T Pdz2 5.490 1 -1 2 24 + 1871 144 1 C 12 3 2 1 1 T Pdxz 5.490 1 -1 2 25 + 1872 144 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -1 2 26 + 1873 145 1 C 1 2 0 0 1 F s 4.511 2 -1 2 1 + 1874 145 1 C 2 2 0 0 2 F s 4.511 2 -1 2 2 + 1875 145 1 C 3 2 1 -1 1 F py 5.490 2 -1 2 3 + 1876 145 1 C 4 2 1 0 1 F pz 5.490 2 -1 2 4 + 1877 145 1 C 5 2 1 1 1 F px 5.490 2 -1 2 5 + 1878 145 1 C 6 2 1 -1 2 F py 5.490 2 -1 2 6 + 1879 145 1 C 7 2 1 0 2 F pz 5.490 2 -1 2 7 + 1880 145 1 C 8 2 1 1 2 F px 5.490 2 -1 2 8 + 1881 145 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -1 2 9 + 1882 145 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -1 2 10 + 1883 145 1 C 11 3 2 0 1 T Pdz2 5.490 2 -1 2 11 + 1884 145 1 C 12 3 2 1 1 T Pdxz 5.490 2 -1 2 12 + 1885 145 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -1 2 13 + 1886 146 1 C 1 2 0 0 1 F s 4.511 2 -1 2 14 + 1887 146 1 C 2 2 0 0 2 F s 4.511 2 -1 2 15 + 1888 146 1 C 3 2 1 -1 1 F py 5.490 2 -1 2 16 + 1889 146 1 C 4 2 1 0 1 F pz 5.490 2 -1 2 17 + 1890 146 1 C 5 2 1 1 1 F px 5.490 2 -1 2 18 + 1891 146 1 C 6 2 1 -1 2 F py 5.490 2 -1 2 19 + 1892 146 1 C 7 2 1 0 2 F pz 5.490 2 -1 2 20 + 1893 146 1 C 8 2 1 1 2 F px 5.490 2 -1 2 21 + 1894 146 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -1 2 22 + 1895 146 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -1 2 23 + 1896 146 1 C 11 3 2 0 1 T Pdz2 5.490 2 -1 2 24 + 1897 146 1 C 12 3 2 1 1 T Pdxz 5.490 2 -1 2 25 + 1898 146 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -1 2 26 + 1899 147 1 C 1 2 0 0 1 F s 4.511 -2 -1 2 1 + 1900 147 1 C 2 2 0 0 2 F s 4.511 -2 -1 2 2 + 1901 147 1 C 3 2 1 -1 1 F py 5.490 -2 -1 2 3 + 1902 147 1 C 4 2 1 0 1 F pz 5.490 -2 -1 2 4 + 1903 147 1 C 5 2 1 1 1 F px 5.490 -2 -1 2 5 + 1904 147 1 C 6 2 1 -1 2 F py 5.490 -2 -1 2 6 + 1905 147 1 C 7 2 1 0 2 F pz 5.490 -2 -1 2 7 + 1906 147 1 C 8 2 1 1 2 F px 5.490 -2 -1 2 8 + 1907 147 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -1 2 9 + 1908 147 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -1 2 10 + 1909 147 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -1 2 11 + 1910 147 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -1 2 12 + 1911 147 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -1 2 13 + 1912 148 1 C 1 2 0 0 1 F s 4.511 -2 -1 2 14 + 1913 148 1 C 2 2 0 0 2 F s 4.511 -2 -1 2 15 + 1914 148 1 C 3 2 1 -1 1 F py 5.490 -2 -1 2 16 + 1915 148 1 C 4 2 1 0 1 F pz 5.490 -2 -1 2 17 + 1916 148 1 C 5 2 1 1 1 F px 5.490 -2 -1 2 18 + 1917 148 1 C 6 2 1 -1 2 F py 5.490 -2 -1 2 19 + 1918 148 1 C 7 2 1 0 2 F pz 5.490 -2 -1 2 20 + 1919 148 1 C 8 2 1 1 2 F px 5.490 -2 -1 2 21 + 1920 148 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -1 2 22 + 1921 148 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -1 2 23 + 1922 148 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -1 2 24 + 1923 148 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -1 2 25 + 1924 148 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -1 2 26 + 1925 149 1 C 1 2 0 0 1 F s 4.511 -1 -1 2 1 + 1926 149 1 C 2 2 0 0 2 F s 4.511 -1 -1 2 2 + 1927 149 1 C 3 2 1 -1 1 F py 5.490 -1 -1 2 3 + 1928 149 1 C 4 2 1 0 1 F pz 5.490 -1 -1 2 4 + 1929 149 1 C 5 2 1 1 1 F px 5.490 -1 -1 2 5 + 1930 149 1 C 6 2 1 -1 2 F py 5.490 -1 -1 2 6 + 1931 149 1 C 7 2 1 0 2 F pz 5.490 -1 -1 2 7 + 1932 149 1 C 8 2 1 1 2 F px 5.490 -1 -1 2 8 + 1933 149 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -1 2 9 + 1934 149 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -1 2 10 + 1935 149 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 2 11 + 1936 149 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 2 12 + 1937 149 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 2 13 + 1938 150 1 C 1 2 0 0 1 F s 4.511 -1 -1 2 14 + 1939 150 1 C 2 2 0 0 2 F s 4.511 -1 -1 2 15 + 1940 150 1 C 3 2 1 -1 1 F py 5.490 -1 -1 2 16 + 1941 150 1 C 4 2 1 0 1 F pz 5.490 -1 -1 2 17 + 1942 150 1 C 5 2 1 1 1 F px 5.490 -1 -1 2 18 + 1943 150 1 C 6 2 1 -1 2 F py 5.490 -1 -1 2 19 + 1944 150 1 C 7 2 1 0 2 F pz 5.490 -1 -1 2 20 + 1945 150 1 C 8 2 1 1 2 F px 5.490 -1 -1 2 21 + 1946 150 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -1 2 22 + 1947 150 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -1 2 23 + 1948 150 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 2 24 + 1949 150 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 2 25 + 1950 150 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 2 26 + 1951 151 1 C 1 2 0 0 1 F s 4.511 0 0 -2 1 + 1952 151 1 C 2 2 0 0 2 F s 4.511 0 0 -2 2 + 1953 151 1 C 3 2 1 -1 1 F py 5.490 0 0 -2 3 + 1954 151 1 C 4 2 1 0 1 F pz 5.490 0 0 -2 4 + 1955 151 1 C 5 2 1 1 1 F px 5.490 0 0 -2 5 + 1956 151 1 C 6 2 1 -1 2 F py 5.490 0 0 -2 6 + 1957 151 1 C 7 2 1 0 2 F pz 5.490 0 0 -2 7 + 1958 151 1 C 8 2 1 1 2 F px 5.490 0 0 -2 8 + 1959 151 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 -2 9 + 1960 151 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 -2 10 + 1961 151 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 -2 11 + 1962 151 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 -2 12 + 1963 151 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 -2 13 + 1964 152 1 C 1 2 0 0 1 F s 4.511 0 0 -2 14 + 1965 152 1 C 2 2 0 0 2 F s 4.511 0 0 -2 15 + 1966 152 1 C 3 2 1 -1 1 F py 5.490 0 0 -2 16 + 1967 152 1 C 4 2 1 0 1 F pz 5.490 0 0 -2 17 + 1968 152 1 C 5 2 1 1 1 F px 5.490 0 0 -2 18 + 1969 152 1 C 6 2 1 -1 2 F py 5.490 0 0 -2 19 + 1970 152 1 C 7 2 1 0 2 F pz 5.490 0 0 -2 20 + 1971 152 1 C 8 2 1 1 2 F px 5.490 0 0 -2 21 + 1972 152 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 -2 22 + 1973 152 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 -2 23 + 1974 152 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 -2 24 + 1975 152 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 -2 25 + 1976 152 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 -2 26 + 1977 153 1 C 1 2 0 0 1 F s 4.511 1 0 -2 1 + 1978 153 1 C 2 2 0 0 2 F s 4.511 1 0 -2 2 + 1979 153 1 C 3 2 1 -1 1 F py 5.490 1 0 -2 3 + 1980 153 1 C 4 2 1 0 1 F pz 5.490 1 0 -2 4 + 1981 153 1 C 5 2 1 1 1 F px 5.490 1 0 -2 5 + 1982 153 1 C 6 2 1 -1 2 F py 5.490 1 0 -2 6 + 1983 153 1 C 7 2 1 0 2 F pz 5.490 1 0 -2 7 + 1984 153 1 C 8 2 1 1 2 F px 5.490 1 0 -2 8 + 1985 153 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 -2 9 + 1986 153 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 -2 10 + 1987 153 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 -2 11 + 1988 153 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 -2 12 + 1989 153 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 -2 13 + 1990 154 1 C 1 2 0 0 1 F s 4.511 1 0 -2 14 + 1991 154 1 C 2 2 0 0 2 F s 4.511 1 0 -2 15 + 1992 154 1 C 3 2 1 -1 1 F py 5.490 1 0 -2 16 + 1993 154 1 C 4 2 1 0 1 F pz 5.490 1 0 -2 17 + 1994 154 1 C 5 2 1 1 1 F px 5.490 1 0 -2 18 + 1995 154 1 C 6 2 1 -1 2 F py 5.490 1 0 -2 19 + 1996 154 1 C 7 2 1 0 2 F pz 5.490 1 0 -2 20 + 1997 154 1 C 8 2 1 1 2 F px 5.490 1 0 -2 21 + 1998 154 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 -2 22 + 1999 154 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 -2 23 + 2000 154 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 -2 24 + 2001 154 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 -2 25 + 2002 154 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 -2 26 + 2003 155 1 C 1 2 0 0 1 F s 4.511 2 0 -2 1 + 2004 155 1 C 2 2 0 0 2 F s 4.511 2 0 -2 2 + 2005 155 1 C 3 2 1 -1 1 F py 5.490 2 0 -2 3 + 2006 155 1 C 4 2 1 0 1 F pz 5.490 2 0 -2 4 + 2007 155 1 C 5 2 1 1 1 F px 5.490 2 0 -2 5 + 2008 155 1 C 6 2 1 -1 2 F py 5.490 2 0 -2 6 + 2009 155 1 C 7 2 1 0 2 F pz 5.490 2 0 -2 7 + 2010 155 1 C 8 2 1 1 2 F px 5.490 2 0 -2 8 + 2011 155 1 C 9 3 2 -2 1 T Pdxy 5.490 2 0 -2 9 + 2012 155 1 C 10 3 2 -1 1 T Pdyz 5.490 2 0 -2 10 + 2013 155 1 C 11 3 2 0 1 T Pdz2 5.490 2 0 -2 11 + 2014 155 1 C 12 3 2 1 1 T Pdxz 5.490 2 0 -2 12 + 2015 155 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 0 -2 13 + 2016 156 1 C 1 2 0 0 1 F s 4.511 2 0 -2 14 + 2017 156 1 C 2 2 0 0 2 F s 4.511 2 0 -2 15 + 2018 156 1 C 3 2 1 -1 1 F py 5.490 2 0 -2 16 + 2019 156 1 C 4 2 1 0 1 F pz 5.490 2 0 -2 17 + 2020 156 1 C 5 2 1 1 1 F px 5.490 2 0 -2 18 + 2021 156 1 C 6 2 1 -1 2 F py 5.490 2 0 -2 19 + 2022 156 1 C 7 2 1 0 2 F pz 5.490 2 0 -2 20 + 2023 156 1 C 8 2 1 1 2 F px 5.490 2 0 -2 21 + 2024 156 1 C 9 3 2 -2 1 T Pdxy 5.490 2 0 -2 22 + 2025 156 1 C 10 3 2 -1 1 T Pdyz 5.490 2 0 -2 23 + 2026 156 1 C 11 3 2 0 1 T Pdz2 5.490 2 0 -2 24 + 2027 156 1 C 12 3 2 1 1 T Pdxz 5.490 2 0 -2 25 + 2028 156 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 0 -2 26 + 2029 157 1 C 1 2 0 0 1 F s 4.511 -2 0 -2 1 + 2030 157 1 C 2 2 0 0 2 F s 4.511 -2 0 -2 2 + 2031 157 1 C 3 2 1 -1 1 F py 5.490 -2 0 -2 3 + 2032 157 1 C 4 2 1 0 1 F pz 5.490 -2 0 -2 4 + 2033 157 1 C 5 2 1 1 1 F px 5.490 -2 0 -2 5 + 2034 157 1 C 6 2 1 -1 2 F py 5.490 -2 0 -2 6 + 2035 157 1 C 7 2 1 0 2 F pz 5.490 -2 0 -2 7 + 2036 157 1 C 8 2 1 1 2 F px 5.490 -2 0 -2 8 + 2037 157 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 -2 9 + 2038 157 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 -2 10 + 2039 157 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 -2 11 + 2040 157 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 -2 12 + 2041 157 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 -2 13 + 2042 158 1 C 1 2 0 0 1 F s 4.511 -2 0 -2 14 + 2043 158 1 C 2 2 0 0 2 F s 4.511 -2 0 -2 15 + 2044 158 1 C 3 2 1 -1 1 F py 5.490 -2 0 -2 16 + 2045 158 1 C 4 2 1 0 1 F pz 5.490 -2 0 -2 17 + 2046 158 1 C 5 2 1 1 1 F px 5.490 -2 0 -2 18 + 2047 158 1 C 6 2 1 -1 2 F py 5.490 -2 0 -2 19 + 2048 158 1 C 7 2 1 0 2 F pz 5.490 -2 0 -2 20 + 2049 158 1 C 8 2 1 1 2 F px 5.490 -2 0 -2 21 + 2050 158 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 -2 22 + 2051 158 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 -2 23 + 2052 158 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 -2 24 + 2053 158 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 -2 25 + 2054 158 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 -2 26 + 2055 159 1 C 1 2 0 0 1 F s 4.511 -1 0 -2 1 + 2056 159 1 C 2 2 0 0 2 F s 4.511 -1 0 -2 2 + 2057 159 1 C 3 2 1 -1 1 F py 5.490 -1 0 -2 3 + 2058 159 1 C 4 2 1 0 1 F pz 5.490 -1 0 -2 4 + 2059 159 1 C 5 2 1 1 1 F px 5.490 -1 0 -2 5 + 2060 159 1 C 6 2 1 -1 2 F py 5.490 -1 0 -2 6 + 2061 159 1 C 7 2 1 0 2 F pz 5.490 -1 0 -2 7 + 2062 159 1 C 8 2 1 1 2 F px 5.490 -1 0 -2 8 + 2063 159 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 -2 9 + 2064 159 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 -2 10 + 2065 159 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 -2 11 + 2066 159 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 -2 12 + 2067 159 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 -2 13 + 2068 160 1 C 1 2 0 0 1 F s 4.511 -1 0 -2 14 + 2069 160 1 C 2 2 0 0 2 F s 4.511 -1 0 -2 15 + 2070 160 1 C 3 2 1 -1 1 F py 5.490 -1 0 -2 16 + 2071 160 1 C 4 2 1 0 1 F pz 5.490 -1 0 -2 17 + 2072 160 1 C 5 2 1 1 1 F px 5.490 -1 0 -2 18 + 2073 160 1 C 6 2 1 -1 2 F py 5.490 -1 0 -2 19 + 2074 160 1 C 7 2 1 0 2 F pz 5.490 -1 0 -2 20 + 2075 160 1 C 8 2 1 1 2 F px 5.490 -1 0 -2 21 + 2076 160 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 -2 22 + 2077 160 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 -2 23 + 2078 160 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 -2 24 + 2079 160 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 -2 25 + 2080 160 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 -2 26 + 2081 161 1 C 1 2 0 0 1 F s 4.511 0 1 -2 1 + 2082 161 1 C 2 2 0 0 2 F s 4.511 0 1 -2 2 + 2083 161 1 C 3 2 1 -1 1 F py 5.490 0 1 -2 3 + 2084 161 1 C 4 2 1 0 1 F pz 5.490 0 1 -2 4 + 2085 161 1 C 5 2 1 1 1 F px 5.490 0 1 -2 5 + 2086 161 1 C 6 2 1 -1 2 F py 5.490 0 1 -2 6 + 2087 161 1 C 7 2 1 0 2 F pz 5.490 0 1 -2 7 + 2088 161 1 C 8 2 1 1 2 F px 5.490 0 1 -2 8 + 2089 161 1 C 9 3 2 -2 1 T Pdxy 5.490 0 1 -2 9 + 2090 161 1 C 10 3 2 -1 1 T Pdyz 5.490 0 1 -2 10 + 2091 161 1 C 11 3 2 0 1 T Pdz2 5.490 0 1 -2 11 + 2092 161 1 C 12 3 2 1 1 T Pdxz 5.490 0 1 -2 12 + 2093 161 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 1 -2 13 + 2094 162 1 C 1 2 0 0 1 F s 4.511 0 1 -2 14 + 2095 162 1 C 2 2 0 0 2 F s 4.511 0 1 -2 15 + 2096 162 1 C 3 2 1 -1 1 F py 5.490 0 1 -2 16 + 2097 162 1 C 4 2 1 0 1 F pz 5.490 0 1 -2 17 + 2098 162 1 C 5 2 1 1 1 F px 5.490 0 1 -2 18 + 2099 162 1 C 6 2 1 -1 2 F py 5.490 0 1 -2 19 + 2100 162 1 C 7 2 1 0 2 F pz 5.490 0 1 -2 20 + 2101 162 1 C 8 2 1 1 2 F px 5.490 0 1 -2 21 + 2102 162 1 C 9 3 2 -2 1 T Pdxy 5.490 0 1 -2 22 + 2103 162 1 C 10 3 2 -1 1 T Pdyz 5.490 0 1 -2 23 + 2104 162 1 C 11 3 2 0 1 T Pdz2 5.490 0 1 -2 24 + 2105 162 1 C 12 3 2 1 1 T Pdxz 5.490 0 1 -2 25 + 2106 162 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 1 -2 26 + 2107 163 1 C 1 2 0 0 1 F s 4.511 1 1 -2 1 + 2108 163 1 C 2 2 0 0 2 F s 4.511 1 1 -2 2 + 2109 163 1 C 3 2 1 -1 1 F py 5.490 1 1 -2 3 + 2110 163 1 C 4 2 1 0 1 F pz 5.490 1 1 -2 4 + 2111 163 1 C 5 2 1 1 1 F px 5.490 1 1 -2 5 + 2112 163 1 C 6 2 1 -1 2 F py 5.490 1 1 -2 6 + 2113 163 1 C 7 2 1 0 2 F pz 5.490 1 1 -2 7 + 2114 163 1 C 8 2 1 1 2 F px 5.490 1 1 -2 8 + 2115 163 1 C 9 3 2 -2 1 T Pdxy 5.490 1 1 -2 9 + 2116 163 1 C 10 3 2 -1 1 T Pdyz 5.490 1 1 -2 10 + 2117 163 1 C 11 3 2 0 1 T Pdz2 5.490 1 1 -2 11 + 2118 163 1 C 12 3 2 1 1 T Pdxz 5.490 1 1 -2 12 + 2119 163 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 1 -2 13 + 2120 164 1 C 1 2 0 0 1 F s 4.511 1 1 -2 14 + 2121 164 1 C 2 2 0 0 2 F s 4.511 1 1 -2 15 + 2122 164 1 C 3 2 1 -1 1 F py 5.490 1 1 -2 16 + 2123 164 1 C 4 2 1 0 1 F pz 5.490 1 1 -2 17 + 2124 164 1 C 5 2 1 1 1 F px 5.490 1 1 -2 18 + 2125 164 1 C 6 2 1 -1 2 F py 5.490 1 1 -2 19 + 2126 164 1 C 7 2 1 0 2 F pz 5.490 1 1 -2 20 + 2127 164 1 C 8 2 1 1 2 F px 5.490 1 1 -2 21 + 2128 164 1 C 9 3 2 -2 1 T Pdxy 5.490 1 1 -2 22 + 2129 164 1 C 10 3 2 -1 1 T Pdyz 5.490 1 1 -2 23 + 2130 164 1 C 11 3 2 0 1 T Pdz2 5.490 1 1 -2 24 + 2131 164 1 C 12 3 2 1 1 T Pdxz 5.490 1 1 -2 25 + 2132 164 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 1 -2 26 + 2133 165 1 C 1 2 0 0 1 F s 4.511 2 1 -2 1 + 2134 165 1 C 2 2 0 0 2 F s 4.511 2 1 -2 2 + 2135 165 1 C 3 2 1 -1 1 F py 5.490 2 1 -2 3 + 2136 165 1 C 4 2 1 0 1 F pz 5.490 2 1 -2 4 + 2137 165 1 C 5 2 1 1 1 F px 5.490 2 1 -2 5 + 2138 165 1 C 6 2 1 -1 2 F py 5.490 2 1 -2 6 + 2139 165 1 C 7 2 1 0 2 F pz 5.490 2 1 -2 7 + 2140 165 1 C 8 2 1 1 2 F px 5.490 2 1 -2 8 + 2141 165 1 C 9 3 2 -2 1 T Pdxy 5.490 2 1 -2 9 + 2142 165 1 C 10 3 2 -1 1 T Pdyz 5.490 2 1 -2 10 + 2143 165 1 C 11 3 2 0 1 T Pdz2 5.490 2 1 -2 11 + 2144 165 1 C 12 3 2 1 1 T Pdxz 5.490 2 1 -2 12 + 2145 165 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 1 -2 13 + 2146 166 1 C 1 2 0 0 1 F s 4.511 2 1 -2 14 + 2147 166 1 C 2 2 0 0 2 F s 4.511 2 1 -2 15 + 2148 166 1 C 3 2 1 -1 1 F py 5.490 2 1 -2 16 + 2149 166 1 C 4 2 1 0 1 F pz 5.490 2 1 -2 17 + 2150 166 1 C 5 2 1 1 1 F px 5.490 2 1 -2 18 + 2151 166 1 C 6 2 1 -1 2 F py 5.490 2 1 -2 19 + 2152 166 1 C 7 2 1 0 2 F pz 5.490 2 1 -2 20 + 2153 166 1 C 8 2 1 1 2 F px 5.490 2 1 -2 21 + 2154 166 1 C 9 3 2 -2 1 T Pdxy 5.490 2 1 -2 22 + 2155 166 1 C 10 3 2 -1 1 T Pdyz 5.490 2 1 -2 23 + 2156 166 1 C 11 3 2 0 1 T Pdz2 5.490 2 1 -2 24 + 2157 166 1 C 12 3 2 1 1 T Pdxz 5.490 2 1 -2 25 + 2158 166 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 1 -2 26 + 2159 167 1 C 1 2 0 0 1 F s 4.511 -2 1 -2 1 + 2160 167 1 C 2 2 0 0 2 F s 4.511 -2 1 -2 2 + 2161 167 1 C 3 2 1 -1 1 F py 5.490 -2 1 -2 3 + 2162 167 1 C 4 2 1 0 1 F pz 5.490 -2 1 -2 4 + 2163 167 1 C 5 2 1 1 1 F px 5.490 -2 1 -2 5 + 2164 167 1 C 6 2 1 -1 2 F py 5.490 -2 1 -2 6 + 2165 167 1 C 7 2 1 0 2 F pz 5.490 -2 1 -2 7 + 2166 167 1 C 8 2 1 1 2 F px 5.490 -2 1 -2 8 + 2167 167 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 1 -2 9 + 2168 167 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 1 -2 10 + 2169 167 1 C 11 3 2 0 1 T Pdz2 5.490 -2 1 -2 11 + 2170 167 1 C 12 3 2 1 1 T Pdxz 5.490 -2 1 -2 12 + 2171 167 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 1 -2 13 + 2172 168 1 C 1 2 0 0 1 F s 4.511 -2 1 -2 14 + 2173 168 1 C 2 2 0 0 2 F s 4.511 -2 1 -2 15 + 2174 168 1 C 3 2 1 -1 1 F py 5.490 -2 1 -2 16 + 2175 168 1 C 4 2 1 0 1 F pz 5.490 -2 1 -2 17 + 2176 168 1 C 5 2 1 1 1 F px 5.490 -2 1 -2 18 + 2177 168 1 C 6 2 1 -1 2 F py 5.490 -2 1 -2 19 + 2178 168 1 C 7 2 1 0 2 F pz 5.490 -2 1 -2 20 + 2179 168 1 C 8 2 1 1 2 F px 5.490 -2 1 -2 21 + 2180 168 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 1 -2 22 + 2181 168 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 1 -2 23 + 2182 168 1 C 11 3 2 0 1 T Pdz2 5.490 -2 1 -2 24 + 2183 168 1 C 12 3 2 1 1 T Pdxz 5.490 -2 1 -2 25 + 2184 168 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 1 -2 26 + 2185 169 1 C 1 2 0 0 1 F s 4.511 -1 1 -2 1 + 2186 169 1 C 2 2 0 0 2 F s 4.511 -1 1 -2 2 + 2187 169 1 C 3 2 1 -1 1 F py 5.490 -1 1 -2 3 + 2188 169 1 C 4 2 1 0 1 F pz 5.490 -1 1 -2 4 + 2189 169 1 C 5 2 1 1 1 F px 5.490 -1 1 -2 5 + 2190 169 1 C 6 2 1 -1 2 F py 5.490 -1 1 -2 6 + 2191 169 1 C 7 2 1 0 2 F pz 5.490 -1 1 -2 7 + 2192 169 1 C 8 2 1 1 2 F px 5.490 -1 1 -2 8 + 2193 169 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 1 -2 9 + 2194 169 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 1 -2 10 + 2195 169 1 C 11 3 2 0 1 T Pdz2 5.490 -1 1 -2 11 + 2196 169 1 C 12 3 2 1 1 T Pdxz 5.490 -1 1 -2 12 + 2197 169 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 1 -2 13 + 2198 170 1 C 1 2 0 0 1 F s 4.511 -1 1 -2 14 + 2199 170 1 C 2 2 0 0 2 F s 4.511 -1 1 -2 15 + 2200 170 1 C 3 2 1 -1 1 F py 5.490 -1 1 -2 16 + 2201 170 1 C 4 2 1 0 1 F pz 5.490 -1 1 -2 17 + 2202 170 1 C 5 2 1 1 1 F px 5.490 -1 1 -2 18 + 2203 170 1 C 6 2 1 -1 2 F py 5.490 -1 1 -2 19 + 2204 170 1 C 7 2 1 0 2 F pz 5.490 -1 1 -2 20 + 2205 170 1 C 8 2 1 1 2 F px 5.490 -1 1 -2 21 + 2206 170 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 1 -2 22 + 2207 170 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 1 -2 23 + 2208 170 1 C 11 3 2 0 1 T Pdz2 5.490 -1 1 -2 24 + 2209 170 1 C 12 3 2 1 1 T Pdxz 5.490 -1 1 -2 25 + 2210 170 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 1 -2 26 + 2211 171 1 C 1 2 0 0 1 F s 4.511 0 2 -2 1 + 2212 171 1 C 2 2 0 0 2 F s 4.511 0 2 -2 2 + 2213 171 1 C 3 2 1 -1 1 F py 5.490 0 2 -2 3 + 2214 171 1 C 4 2 1 0 1 F pz 5.490 0 2 -2 4 + 2215 171 1 C 5 2 1 1 1 F px 5.490 0 2 -2 5 + 2216 171 1 C 6 2 1 -1 2 F py 5.490 0 2 -2 6 + 2217 171 1 C 7 2 1 0 2 F pz 5.490 0 2 -2 7 + 2218 171 1 C 8 2 1 1 2 F px 5.490 0 2 -2 8 + 2219 171 1 C 9 3 2 -2 1 T Pdxy 5.490 0 2 -2 9 + 2220 171 1 C 10 3 2 -1 1 T Pdyz 5.490 0 2 -2 10 + 2221 171 1 C 11 3 2 0 1 T Pdz2 5.490 0 2 -2 11 + 2222 171 1 C 12 3 2 1 1 T Pdxz 5.490 0 2 -2 12 + 2223 171 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 2 -2 13 + 2224 172 1 C 1 2 0 0 1 F s 4.511 0 2 -2 14 + 2225 172 1 C 2 2 0 0 2 F s 4.511 0 2 -2 15 + 2226 172 1 C 3 2 1 -1 1 F py 5.490 0 2 -2 16 + 2227 172 1 C 4 2 1 0 1 F pz 5.490 0 2 -2 17 + 2228 172 1 C 5 2 1 1 1 F px 5.490 0 2 -2 18 + 2229 172 1 C 6 2 1 -1 2 F py 5.490 0 2 -2 19 + 2230 172 1 C 7 2 1 0 2 F pz 5.490 0 2 -2 20 + 2231 172 1 C 8 2 1 1 2 F px 5.490 0 2 -2 21 + 2232 172 1 C 9 3 2 -2 1 T Pdxy 5.490 0 2 -2 22 + 2233 172 1 C 10 3 2 -1 1 T Pdyz 5.490 0 2 -2 23 + 2234 172 1 C 11 3 2 0 1 T Pdz2 5.490 0 2 -2 24 + 2235 172 1 C 12 3 2 1 1 T Pdxz 5.490 0 2 -2 25 + 2236 172 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 2 -2 26 + 2237 173 1 C 1 2 0 0 1 F s 4.511 1 2 -2 1 + 2238 173 1 C 2 2 0 0 2 F s 4.511 1 2 -2 2 + 2239 173 1 C 3 2 1 -1 1 F py 5.490 1 2 -2 3 + 2240 173 1 C 4 2 1 0 1 F pz 5.490 1 2 -2 4 + 2241 173 1 C 5 2 1 1 1 F px 5.490 1 2 -2 5 + 2242 173 1 C 6 2 1 -1 2 F py 5.490 1 2 -2 6 + 2243 173 1 C 7 2 1 0 2 F pz 5.490 1 2 -2 7 + 2244 173 1 C 8 2 1 1 2 F px 5.490 1 2 -2 8 + 2245 173 1 C 9 3 2 -2 1 T Pdxy 5.490 1 2 -2 9 + 2246 173 1 C 10 3 2 -1 1 T Pdyz 5.490 1 2 -2 10 + 2247 173 1 C 11 3 2 0 1 T Pdz2 5.490 1 2 -2 11 + 2248 173 1 C 12 3 2 1 1 T Pdxz 5.490 1 2 -2 12 + 2249 173 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 2 -2 13 + 2250 174 1 C 1 2 0 0 1 F s 4.511 1 2 -2 14 + 2251 174 1 C 2 2 0 0 2 F s 4.511 1 2 -2 15 + 2252 174 1 C 3 2 1 -1 1 F py 5.490 1 2 -2 16 + 2253 174 1 C 4 2 1 0 1 F pz 5.490 1 2 -2 17 + 2254 174 1 C 5 2 1 1 1 F px 5.490 1 2 -2 18 + 2255 174 1 C 6 2 1 -1 2 F py 5.490 1 2 -2 19 + 2256 174 1 C 7 2 1 0 2 F pz 5.490 1 2 -2 20 + 2257 174 1 C 8 2 1 1 2 F px 5.490 1 2 -2 21 + 2258 174 1 C 9 3 2 -2 1 T Pdxy 5.490 1 2 -2 22 + 2259 174 1 C 10 3 2 -1 1 T Pdyz 5.490 1 2 -2 23 + 2260 174 1 C 11 3 2 0 1 T Pdz2 5.490 1 2 -2 24 + 2261 174 1 C 12 3 2 1 1 T Pdxz 5.490 1 2 -2 25 + 2262 174 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 2 -2 26 + 2263 175 1 C 1 2 0 0 1 F s 4.511 2 2 -2 1 + 2264 175 1 C 2 2 0 0 2 F s 4.511 2 2 -2 2 + 2265 175 1 C 3 2 1 -1 1 F py 5.490 2 2 -2 3 + 2266 175 1 C 4 2 1 0 1 F pz 5.490 2 2 -2 4 + 2267 175 1 C 5 2 1 1 1 F px 5.490 2 2 -2 5 + 2268 175 1 C 6 2 1 -1 2 F py 5.490 2 2 -2 6 + 2269 175 1 C 7 2 1 0 2 F pz 5.490 2 2 -2 7 + 2270 175 1 C 8 2 1 1 2 F px 5.490 2 2 -2 8 + 2271 175 1 C 9 3 2 -2 1 T Pdxy 5.490 2 2 -2 9 + 2272 175 1 C 10 3 2 -1 1 T Pdyz 5.490 2 2 -2 10 + 2273 175 1 C 11 3 2 0 1 T Pdz2 5.490 2 2 -2 11 + 2274 175 1 C 12 3 2 1 1 T Pdxz 5.490 2 2 -2 12 + 2275 175 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 2 -2 13 + 2276 176 1 C 1 2 0 0 1 F s 4.511 2 2 -2 14 + 2277 176 1 C 2 2 0 0 2 F s 4.511 2 2 -2 15 + 2278 176 1 C 3 2 1 -1 1 F py 5.490 2 2 -2 16 + 2279 176 1 C 4 2 1 0 1 F pz 5.490 2 2 -2 17 + 2280 176 1 C 5 2 1 1 1 F px 5.490 2 2 -2 18 + 2281 176 1 C 6 2 1 -1 2 F py 5.490 2 2 -2 19 + 2282 176 1 C 7 2 1 0 2 F pz 5.490 2 2 -2 20 + 2283 176 1 C 8 2 1 1 2 F px 5.490 2 2 -2 21 + 2284 176 1 C 9 3 2 -2 1 T Pdxy 5.490 2 2 -2 22 + 2285 176 1 C 10 3 2 -1 1 T Pdyz 5.490 2 2 -2 23 + 2286 176 1 C 11 3 2 0 1 T Pdz2 5.490 2 2 -2 24 + 2287 176 1 C 12 3 2 1 1 T Pdxz 5.490 2 2 -2 25 + 2288 176 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 2 -2 26 + 2289 177 1 C 1 2 0 0 1 F s 4.511 -2 2 -2 1 + 2290 177 1 C 2 2 0 0 2 F s 4.511 -2 2 -2 2 + 2291 177 1 C 3 2 1 -1 1 F py 5.490 -2 2 -2 3 + 2292 177 1 C 4 2 1 0 1 F pz 5.490 -2 2 -2 4 + 2293 177 1 C 5 2 1 1 1 F px 5.490 -2 2 -2 5 + 2294 177 1 C 6 2 1 -1 2 F py 5.490 -2 2 -2 6 + 2295 177 1 C 7 2 1 0 2 F pz 5.490 -2 2 -2 7 + 2296 177 1 C 8 2 1 1 2 F px 5.490 -2 2 -2 8 + 2297 177 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 2 -2 9 + 2298 177 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 2 -2 10 + 2299 177 1 C 11 3 2 0 1 T Pdz2 5.490 -2 2 -2 11 + 2300 177 1 C 12 3 2 1 1 T Pdxz 5.490 -2 2 -2 12 + 2301 177 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 2 -2 13 + 2302 178 1 C 1 2 0 0 1 F s 4.511 -2 2 -2 14 + 2303 178 1 C 2 2 0 0 2 F s 4.511 -2 2 -2 15 + 2304 178 1 C 3 2 1 -1 1 F py 5.490 -2 2 -2 16 + 2305 178 1 C 4 2 1 0 1 F pz 5.490 -2 2 -2 17 + 2306 178 1 C 5 2 1 1 1 F px 5.490 -2 2 -2 18 + 2307 178 1 C 6 2 1 -1 2 F py 5.490 -2 2 -2 19 + 2308 178 1 C 7 2 1 0 2 F pz 5.490 -2 2 -2 20 + 2309 178 1 C 8 2 1 1 2 F px 5.490 -2 2 -2 21 + 2310 178 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 2 -2 22 + 2311 178 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 2 -2 23 + 2312 178 1 C 11 3 2 0 1 T Pdz2 5.490 -2 2 -2 24 + 2313 178 1 C 12 3 2 1 1 T Pdxz 5.490 -2 2 -2 25 + 2314 178 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 2 -2 26 + 2315 179 1 C 1 2 0 0 1 F s 4.511 -1 2 -2 1 + 2316 179 1 C 2 2 0 0 2 F s 4.511 -1 2 -2 2 + 2317 179 1 C 3 2 1 -1 1 F py 5.490 -1 2 -2 3 + 2318 179 1 C 4 2 1 0 1 F pz 5.490 -1 2 -2 4 + 2319 179 1 C 5 2 1 1 1 F px 5.490 -1 2 -2 5 + 2320 179 1 C 6 2 1 -1 2 F py 5.490 -1 2 -2 6 + 2321 179 1 C 7 2 1 0 2 F pz 5.490 -1 2 -2 7 + 2322 179 1 C 8 2 1 1 2 F px 5.490 -1 2 -2 8 + 2323 179 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 2 -2 9 + 2324 179 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 2 -2 10 + 2325 179 1 C 11 3 2 0 1 T Pdz2 5.490 -1 2 -2 11 + 2326 179 1 C 12 3 2 1 1 T Pdxz 5.490 -1 2 -2 12 + 2327 179 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 2 -2 13 + 2328 180 1 C 1 2 0 0 1 F s 4.511 -1 2 -2 14 + 2329 180 1 C 2 2 0 0 2 F s 4.511 -1 2 -2 15 + 2330 180 1 C 3 2 1 -1 1 F py 5.490 -1 2 -2 16 + 2331 180 1 C 4 2 1 0 1 F pz 5.490 -1 2 -2 17 + 2332 180 1 C 5 2 1 1 1 F px 5.490 -1 2 -2 18 + 2333 180 1 C 6 2 1 -1 2 F py 5.490 -1 2 -2 19 + 2334 180 1 C 7 2 1 0 2 F pz 5.490 -1 2 -2 20 + 2335 180 1 C 8 2 1 1 2 F px 5.490 -1 2 -2 21 + 2336 180 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 2 -2 22 + 2337 180 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 2 -2 23 + 2338 180 1 C 11 3 2 0 1 T Pdz2 5.490 -1 2 -2 24 + 2339 180 1 C 12 3 2 1 1 T Pdxz 5.490 -1 2 -2 25 + 2340 180 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 2 -2 26 + 2341 181 1 C 1 2 0 0 1 F s 4.511 0 -2 -2 1 + 2342 181 1 C 2 2 0 0 2 F s 4.511 0 -2 -2 2 + 2343 181 1 C 3 2 1 -1 1 F py 5.490 0 -2 -2 3 + 2344 181 1 C 4 2 1 0 1 F pz 5.490 0 -2 -2 4 + 2345 181 1 C 5 2 1 1 1 F px 5.490 0 -2 -2 5 + 2346 181 1 C 6 2 1 -1 2 F py 5.490 0 -2 -2 6 + 2347 181 1 C 7 2 1 0 2 F pz 5.490 0 -2 -2 7 + 2348 181 1 C 8 2 1 1 2 F px 5.490 0 -2 -2 8 + 2349 181 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -2 -2 9 + 2350 181 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -2 -2 10 + 2351 181 1 C 11 3 2 0 1 T Pdz2 5.490 0 -2 -2 11 + 2352 181 1 C 12 3 2 1 1 T Pdxz 5.490 0 -2 -2 12 + 2353 181 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -2 -2 13 + 2354 182 1 C 1 2 0 0 1 F s 4.511 0 -2 -2 14 + 2355 182 1 C 2 2 0 0 2 F s 4.511 0 -2 -2 15 + 2356 182 1 C 3 2 1 -1 1 F py 5.490 0 -2 -2 16 + 2357 182 1 C 4 2 1 0 1 F pz 5.490 0 -2 -2 17 + 2358 182 1 C 5 2 1 1 1 F px 5.490 0 -2 -2 18 + 2359 182 1 C 6 2 1 -1 2 F py 5.490 0 -2 -2 19 + 2360 182 1 C 7 2 1 0 2 F pz 5.490 0 -2 -2 20 + 2361 182 1 C 8 2 1 1 2 F px 5.490 0 -2 -2 21 + 2362 182 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -2 -2 22 + 2363 182 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -2 -2 23 + 2364 182 1 C 11 3 2 0 1 T Pdz2 5.490 0 -2 -2 24 + 2365 182 1 C 12 3 2 1 1 T Pdxz 5.490 0 -2 -2 25 + 2366 182 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -2 -2 26 + 2367 183 1 C 1 2 0 0 1 F s 4.511 1 -2 -2 1 + 2368 183 1 C 2 2 0 0 2 F s 4.511 1 -2 -2 2 + 2369 183 1 C 3 2 1 -1 1 F py 5.490 1 -2 -2 3 + 2370 183 1 C 4 2 1 0 1 F pz 5.490 1 -2 -2 4 + 2371 183 1 C 5 2 1 1 1 F px 5.490 1 -2 -2 5 + 2372 183 1 C 6 2 1 -1 2 F py 5.490 1 -2 -2 6 + 2373 183 1 C 7 2 1 0 2 F pz 5.490 1 -2 -2 7 + 2374 183 1 C 8 2 1 1 2 F px 5.490 1 -2 -2 8 + 2375 183 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -2 -2 9 + 2376 183 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -2 -2 10 + 2377 183 1 C 11 3 2 0 1 T Pdz2 5.490 1 -2 -2 11 + 2378 183 1 C 12 3 2 1 1 T Pdxz 5.490 1 -2 -2 12 + 2379 183 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -2 -2 13 + 2380 184 1 C 1 2 0 0 1 F s 4.511 1 -2 -2 14 + 2381 184 1 C 2 2 0 0 2 F s 4.511 1 -2 -2 15 + 2382 184 1 C 3 2 1 -1 1 F py 5.490 1 -2 -2 16 + 2383 184 1 C 4 2 1 0 1 F pz 5.490 1 -2 -2 17 + 2384 184 1 C 5 2 1 1 1 F px 5.490 1 -2 -2 18 + 2385 184 1 C 6 2 1 -1 2 F py 5.490 1 -2 -2 19 + 2386 184 1 C 7 2 1 0 2 F pz 5.490 1 -2 -2 20 + 2387 184 1 C 8 2 1 1 2 F px 5.490 1 -2 -2 21 + 2388 184 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -2 -2 22 + 2389 184 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -2 -2 23 + 2390 184 1 C 11 3 2 0 1 T Pdz2 5.490 1 -2 -2 24 + 2391 184 1 C 12 3 2 1 1 T Pdxz 5.490 1 -2 -2 25 + 2392 184 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -2 -2 26 + 2393 185 1 C 1 2 0 0 1 F s 4.511 2 -2 -2 1 + 2394 185 1 C 2 2 0 0 2 F s 4.511 2 -2 -2 2 + 2395 185 1 C 3 2 1 -1 1 F py 5.490 2 -2 -2 3 + 2396 185 1 C 4 2 1 0 1 F pz 5.490 2 -2 -2 4 + 2397 185 1 C 5 2 1 1 1 F px 5.490 2 -2 -2 5 + 2398 185 1 C 6 2 1 -1 2 F py 5.490 2 -2 -2 6 + 2399 185 1 C 7 2 1 0 2 F pz 5.490 2 -2 -2 7 + 2400 185 1 C 8 2 1 1 2 F px 5.490 2 -2 -2 8 + 2401 185 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -2 -2 9 + 2402 185 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -2 -2 10 + 2403 185 1 C 11 3 2 0 1 T Pdz2 5.490 2 -2 -2 11 + 2404 185 1 C 12 3 2 1 1 T Pdxz 5.490 2 -2 -2 12 + 2405 185 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -2 -2 13 + 2406 186 1 C 1 2 0 0 1 F s 4.511 2 -2 -2 14 + 2407 186 1 C 2 2 0 0 2 F s 4.511 2 -2 -2 15 + 2408 186 1 C 3 2 1 -1 1 F py 5.490 2 -2 -2 16 + 2409 186 1 C 4 2 1 0 1 F pz 5.490 2 -2 -2 17 + 2410 186 1 C 5 2 1 1 1 F px 5.490 2 -2 -2 18 + 2411 186 1 C 6 2 1 -1 2 F py 5.490 2 -2 -2 19 + 2412 186 1 C 7 2 1 0 2 F pz 5.490 2 -2 -2 20 + 2413 186 1 C 8 2 1 1 2 F px 5.490 2 -2 -2 21 + 2414 186 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -2 -2 22 + 2415 186 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -2 -2 23 + 2416 186 1 C 11 3 2 0 1 T Pdz2 5.490 2 -2 -2 24 + 2417 186 1 C 12 3 2 1 1 T Pdxz 5.490 2 -2 -2 25 + 2418 186 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -2 -2 26 + 2419 187 1 C 1 2 0 0 1 F s 4.511 -2 -2 -2 1 + 2420 187 1 C 2 2 0 0 2 F s 4.511 -2 -2 -2 2 + 2421 187 1 C 3 2 1 -1 1 F py 5.490 -2 -2 -2 3 + 2422 187 1 C 4 2 1 0 1 F pz 5.490 -2 -2 -2 4 + 2423 187 1 C 5 2 1 1 1 F px 5.490 -2 -2 -2 5 + 2424 187 1 C 6 2 1 -1 2 F py 5.490 -2 -2 -2 6 + 2425 187 1 C 7 2 1 0 2 F pz 5.490 -2 -2 -2 7 + 2426 187 1 C 8 2 1 1 2 F px 5.490 -2 -2 -2 8 + 2427 187 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -2 -2 9 + 2428 187 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -2 -2 10 + 2429 187 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -2 -2 11 + 2430 187 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -2 -2 12 + 2431 187 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -2 -2 13 + 2432 188 1 C 1 2 0 0 1 F s 4.511 -2 -2 -2 14 + 2433 188 1 C 2 2 0 0 2 F s 4.511 -2 -2 -2 15 + 2434 188 1 C 3 2 1 -1 1 F py 5.490 -2 -2 -2 16 + 2435 188 1 C 4 2 1 0 1 F pz 5.490 -2 -2 -2 17 + 2436 188 1 C 5 2 1 1 1 F px 5.490 -2 -2 -2 18 + 2437 188 1 C 6 2 1 -1 2 F py 5.490 -2 -2 -2 19 + 2438 188 1 C 7 2 1 0 2 F pz 5.490 -2 -2 -2 20 + 2439 188 1 C 8 2 1 1 2 F px 5.490 -2 -2 -2 21 + 2440 188 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -2 -2 22 + 2441 188 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -2 -2 23 + 2442 188 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -2 -2 24 + 2443 188 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -2 -2 25 + 2444 188 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -2 -2 26 + 2445 189 1 C 1 2 0 0 1 F s 4.511 -1 -2 -2 1 + 2446 189 1 C 2 2 0 0 2 F s 4.511 -1 -2 -2 2 + 2447 189 1 C 3 2 1 -1 1 F py 5.490 -1 -2 -2 3 + 2448 189 1 C 4 2 1 0 1 F pz 5.490 -1 -2 -2 4 + 2449 189 1 C 5 2 1 1 1 F px 5.490 -1 -2 -2 5 + 2450 189 1 C 6 2 1 -1 2 F py 5.490 -1 -2 -2 6 + 2451 189 1 C 7 2 1 0 2 F pz 5.490 -1 -2 -2 7 + 2452 189 1 C 8 2 1 1 2 F px 5.490 -1 -2 -2 8 + 2453 189 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -2 -2 9 + 2454 189 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -2 -2 10 + 2455 189 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -2 -2 11 + 2456 189 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -2 -2 12 + 2457 189 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -2 -2 13 + 2458 190 1 C 1 2 0 0 1 F s 4.511 -1 -2 -2 14 + 2459 190 1 C 2 2 0 0 2 F s 4.511 -1 -2 -2 15 + 2460 190 1 C 3 2 1 -1 1 F py 5.490 -1 -2 -2 16 + 2461 190 1 C 4 2 1 0 1 F pz 5.490 -1 -2 -2 17 + 2462 190 1 C 5 2 1 1 1 F px 5.490 -1 -2 -2 18 + 2463 190 1 C 6 2 1 -1 2 F py 5.490 -1 -2 -2 19 + 2464 190 1 C 7 2 1 0 2 F pz 5.490 -1 -2 -2 20 + 2465 190 1 C 8 2 1 1 2 F px 5.490 -1 -2 -2 21 + 2466 190 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -2 -2 22 + 2467 190 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -2 -2 23 + 2468 190 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -2 -2 24 + 2469 190 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -2 -2 25 + 2470 190 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -2 -2 26 + 2471 191 1 C 1 2 0 0 1 F s 4.511 0 -1 -2 1 + 2472 191 1 C 2 2 0 0 2 F s 4.511 0 -1 -2 2 + 2473 191 1 C 3 2 1 -1 1 F py 5.490 0 -1 -2 3 + 2474 191 1 C 4 2 1 0 1 F pz 5.490 0 -1 -2 4 + 2475 191 1 C 5 2 1 1 1 F px 5.490 0 -1 -2 5 + 2476 191 1 C 6 2 1 -1 2 F py 5.490 0 -1 -2 6 + 2477 191 1 C 7 2 1 0 2 F pz 5.490 0 -1 -2 7 + 2478 191 1 C 8 2 1 1 2 F px 5.490 0 -1 -2 8 + 2479 191 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 -2 9 + 2480 191 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 -2 10 + 2481 191 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 -2 11 + 2482 191 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 -2 12 + 2483 191 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 -2 13 + 2484 192 1 C 1 2 0 0 1 F s 4.511 0 -1 -2 14 + 2485 192 1 C 2 2 0 0 2 F s 4.511 0 -1 -2 15 + 2486 192 1 C 3 2 1 -1 1 F py 5.490 0 -1 -2 16 + 2487 192 1 C 4 2 1 0 1 F pz 5.490 0 -1 -2 17 + 2488 192 1 C 5 2 1 1 1 F px 5.490 0 -1 -2 18 + 2489 192 1 C 6 2 1 -1 2 F py 5.490 0 -1 -2 19 + 2490 192 1 C 7 2 1 0 2 F pz 5.490 0 -1 -2 20 + 2491 192 1 C 8 2 1 1 2 F px 5.490 0 -1 -2 21 + 2492 192 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 -2 22 + 2493 192 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 -2 23 + 2494 192 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 -2 24 + 2495 192 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 -2 25 + 2496 192 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 -2 26 + 2497 193 1 C 1 2 0 0 1 F s 4.511 1 -1 -2 1 + 2498 193 1 C 2 2 0 0 2 F s 4.511 1 -1 -2 2 + 2499 193 1 C 3 2 1 -1 1 F py 5.490 1 -1 -2 3 + 2500 193 1 C 4 2 1 0 1 F pz 5.490 1 -1 -2 4 + 2501 193 1 C 5 2 1 1 1 F px 5.490 1 -1 -2 5 + 2502 193 1 C 6 2 1 -1 2 F py 5.490 1 -1 -2 6 + 2503 193 1 C 7 2 1 0 2 F pz 5.490 1 -1 -2 7 + 2504 193 1 C 8 2 1 1 2 F px 5.490 1 -1 -2 8 + 2505 193 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -1 -2 9 + 2506 193 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -1 -2 10 + 2507 193 1 C 11 3 2 0 1 T Pdz2 5.490 1 -1 -2 11 + 2508 193 1 C 12 3 2 1 1 T Pdxz 5.490 1 -1 -2 12 + 2509 193 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -1 -2 13 + 2510 194 1 C 1 2 0 0 1 F s 4.511 1 -1 -2 14 + 2511 194 1 C 2 2 0 0 2 F s 4.511 1 -1 -2 15 + 2512 194 1 C 3 2 1 -1 1 F py 5.490 1 -1 -2 16 + 2513 194 1 C 4 2 1 0 1 F pz 5.490 1 -1 -2 17 + 2514 194 1 C 5 2 1 1 1 F px 5.490 1 -1 -2 18 + 2515 194 1 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-1 1 T Pdyz 5.490 -1 -1 -2 23 + 2598 200 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 -2 24 + 2599 200 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 -2 25 + 2600 200 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 -2 26 + 2601 201 1 C 1 2 0 0 1 F s 4.511 0 0 -1 1 + 2602 201 1 C 2 2 0 0 2 F s 4.511 0 0 -1 2 + 2603 201 1 C 3 2 1 -1 1 F py 5.490 0 0 -1 3 + 2604 201 1 C 4 2 1 0 1 F pz 5.490 0 0 -1 4 + 2605 201 1 C 5 2 1 1 1 F px 5.490 0 0 -1 5 + 2606 201 1 C 6 2 1 -1 2 F py 5.490 0 0 -1 6 + 2607 201 1 C 7 2 1 0 2 F pz 5.490 0 0 -1 7 + 2608 201 1 C 8 2 1 1 2 F px 5.490 0 0 -1 8 + 2609 201 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 -1 9 + 2610 201 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 -1 10 + 2611 201 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 -1 11 + 2612 201 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 -1 12 + 2613 201 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 -1 13 + 2614 202 1 C 1 2 0 0 1 F s 4.511 0 0 -1 14 + 2615 202 1 C 2 2 0 0 2 F s 4.511 0 0 -1 15 + 2616 202 1 C 3 2 1 -1 1 F py 5.490 0 0 -1 16 + 2617 202 1 C 4 2 1 0 1 F pz 5.490 0 0 -1 17 + 2618 202 1 C 5 2 1 1 1 F px 5.490 0 0 -1 18 + 2619 202 1 C 6 2 1 -1 2 F py 5.490 0 0 -1 19 + 2620 202 1 C 7 2 1 0 2 F pz 5.490 0 0 -1 20 + 2621 202 1 C 8 2 1 1 2 F px 5.490 0 0 -1 21 + 2622 202 1 C 9 3 2 -2 1 T Pdxy 5.490 0 0 -1 22 + 2623 202 1 C 10 3 2 -1 1 T Pdyz 5.490 0 0 -1 23 + 2624 202 1 C 11 3 2 0 1 T Pdz2 5.490 0 0 -1 24 + 2625 202 1 C 12 3 2 1 1 T Pdxz 5.490 0 0 -1 25 + 2626 202 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 0 -1 26 + 2627 203 1 C 1 2 0 0 1 F s 4.511 1 0 -1 1 + 2628 203 1 C 2 2 0 0 2 F s 4.511 1 0 -1 2 + 2629 203 1 C 3 2 1 -1 1 F py 5.490 1 0 -1 3 + 2630 203 1 C 4 2 1 0 1 F pz 5.490 1 0 -1 4 + 2631 203 1 C 5 2 1 1 1 F px 5.490 1 0 -1 5 + 2632 203 1 C 6 2 1 -1 2 F py 5.490 1 0 -1 6 + 2633 203 1 C 7 2 1 0 2 F pz 5.490 1 0 -1 7 + 2634 203 1 C 8 2 1 1 2 F px 5.490 1 0 -1 8 + 2635 203 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 -1 9 + 2636 203 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 -1 10 + 2637 203 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 -1 11 + 2638 203 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 -1 12 + 2639 203 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 -1 13 + 2640 204 1 C 1 2 0 0 1 F s 4.511 1 0 -1 14 + 2641 204 1 C 2 2 0 0 2 F s 4.511 1 0 -1 15 + 2642 204 1 C 3 2 1 -1 1 F py 5.490 1 0 -1 16 + 2643 204 1 C 4 2 1 0 1 F pz 5.490 1 0 -1 17 + 2644 204 1 C 5 2 1 1 1 F px 5.490 1 0 -1 18 + 2645 204 1 C 6 2 1 -1 2 F py 5.490 1 0 -1 19 + 2646 204 1 C 7 2 1 0 2 F pz 5.490 1 0 -1 20 + 2647 204 1 C 8 2 1 1 2 F px 5.490 1 0 -1 21 + 2648 204 1 C 9 3 2 -2 1 T Pdxy 5.490 1 0 -1 22 + 2649 204 1 C 10 3 2 -1 1 T Pdyz 5.490 1 0 -1 23 + 2650 204 1 C 11 3 2 0 1 T Pdz2 5.490 1 0 -1 24 + 2651 204 1 C 12 3 2 1 1 T Pdxz 5.490 1 0 -1 25 + 2652 204 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 0 -1 26 + 2653 205 1 C 1 2 0 0 1 F s 4.511 2 0 -1 1 + 2654 205 1 C 2 2 0 0 2 F s 4.511 2 0 -1 2 + 2655 205 1 C 3 2 1 -1 1 F py 5.490 2 0 -1 3 + 2656 205 1 C 4 2 1 0 1 F pz 5.490 2 0 -1 4 + 2657 205 1 C 5 2 1 1 1 F px 5.490 2 0 -1 5 + 2658 205 1 C 6 2 1 -1 2 F py 5.490 2 0 -1 6 + 2659 205 1 C 7 2 1 0 2 F pz 5.490 2 0 -1 7 + 2660 205 1 C 8 2 1 1 2 F px 5.490 2 0 -1 8 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3 + 2682 207 1 C 4 2 1 0 1 F pz 5.490 -2 0 -1 4 + 2683 207 1 C 5 2 1 1 1 F px 5.490 -2 0 -1 5 + 2684 207 1 C 6 2 1 -1 2 F py 5.490 -2 0 -1 6 + 2685 207 1 C 7 2 1 0 2 F pz 5.490 -2 0 -1 7 + 2686 207 1 C 8 2 1 1 2 F px 5.490 -2 0 -1 8 + 2687 207 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 -1 9 + 2688 207 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 -1 10 + 2689 207 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 -1 11 + 2690 207 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 -1 12 + 2691 207 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 -1 13 + 2692 208 1 C 1 2 0 0 1 F s 4.511 -2 0 -1 14 + 2693 208 1 C 2 2 0 0 2 F s 4.511 -2 0 -1 15 + 2694 208 1 C 3 2 1 -1 1 F py 5.490 -2 0 -1 16 + 2695 208 1 C 4 2 1 0 1 F pz 5.490 -2 0 -1 17 + 2696 208 1 C 5 2 1 1 1 F px 5.490 -2 0 -1 18 + 2697 208 1 C 6 2 1 -1 2 F py 5.490 -2 0 -1 19 + 2698 208 1 C 7 2 1 0 2 F pz 5.490 -2 0 -1 20 + 2699 208 1 C 8 2 1 1 2 F px 5.490 -2 0 -1 21 + 2700 208 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 0 -1 22 + 2701 208 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 0 -1 23 + 2702 208 1 C 11 3 2 0 1 T Pdz2 5.490 -2 0 -1 24 + 2703 208 1 C 12 3 2 1 1 T Pdxz 5.490 -2 0 -1 25 + 2704 208 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 0 -1 26 + 2705 209 1 C 1 2 0 0 1 F s 4.511 -1 0 -1 1 + 2706 209 1 C 2 2 0 0 2 F s 4.511 -1 0 -1 2 + 2707 209 1 C 3 2 1 -1 1 F py 5.490 -1 0 -1 3 + 2708 209 1 C 4 2 1 0 1 F pz 5.490 -1 0 -1 4 + 2709 209 1 C 5 2 1 1 1 F px 5.490 -1 0 -1 5 + 2710 209 1 C 6 2 1 -1 2 F py 5.490 -1 0 -1 6 + 2711 209 1 C 7 2 1 0 2 F pz 5.490 -1 0 -1 7 + 2712 209 1 C 8 2 1 1 2 F px 5.490 -1 0 -1 8 + 2713 209 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 -1 9 + 2714 209 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 -1 10 + 2715 209 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 -1 11 + 2716 209 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 -1 12 + 2717 209 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 -1 13 + 2718 210 1 C 1 2 0 0 1 F s 4.511 -1 0 -1 14 + 2719 210 1 C 2 2 0 0 2 F s 4.511 -1 0 -1 15 + 2720 210 1 C 3 2 1 -1 1 F py 5.490 -1 0 -1 16 + 2721 210 1 C 4 2 1 0 1 F pz 5.490 -1 0 -1 17 + 2722 210 1 C 5 2 1 1 1 F px 5.490 -1 0 -1 18 + 2723 210 1 C 6 2 1 -1 2 F py 5.490 -1 0 -1 19 + 2724 210 1 C 7 2 1 0 2 F pz 5.490 -1 0 -1 20 + 2725 210 1 C 8 2 1 1 2 F px 5.490 -1 0 -1 21 + 2726 210 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 0 -1 22 + 2727 210 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 0 -1 23 + 2728 210 1 C 11 3 2 0 1 T Pdz2 5.490 -1 0 -1 24 + 2729 210 1 C 12 3 2 1 1 T Pdxz 5.490 -1 0 -1 25 + 2730 210 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 0 -1 26 + 2731 211 1 C 1 2 0 0 1 F s 4.511 0 1 -1 1 + 2732 211 1 C 2 2 0 0 2 F s 4.511 0 1 -1 2 + 2733 211 1 C 3 2 1 -1 1 F py 5.490 0 1 -1 3 + 2734 211 1 C 4 2 1 0 1 F pz 5.490 0 1 -1 4 + 2735 211 1 C 5 2 1 1 1 F px 5.490 0 1 -1 5 + 2736 211 1 C 6 2 1 -1 2 F py 5.490 0 1 -1 6 + 2737 211 1 C 7 2 1 0 2 F pz 5.490 0 1 -1 7 + 2738 211 1 C 8 2 1 1 2 F px 5.490 0 1 -1 8 + 2739 211 1 C 9 3 2 -2 1 T Pdxy 5.490 0 1 -1 9 + 2740 211 1 C 10 3 2 -1 1 T Pdyz 5.490 0 1 -1 10 + 2741 211 1 C 11 3 2 0 1 T Pdz2 5.490 0 1 -1 11 + 2742 211 1 C 12 3 2 1 1 T Pdxz 5.490 0 1 -1 12 + 2743 211 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 1 -1 13 + 2744 212 1 C 1 2 0 0 1 F s 4.511 0 1 -1 14 + 2745 212 1 C 2 2 0 0 2 F s 4.511 0 1 -1 15 + 2746 212 1 C 3 2 1 -1 1 F py 5.490 0 1 -1 16 + 2747 212 1 C 4 2 1 0 1 F pz 5.490 0 1 -1 17 + 2748 212 1 C 5 2 1 1 1 F px 5.490 0 1 -1 18 + 2749 212 1 C 6 2 1 -1 2 F py 5.490 0 1 -1 19 + 2750 212 1 C 7 2 1 0 2 F pz 5.490 0 1 -1 20 + 2751 212 1 C 8 2 1 1 2 F px 5.490 0 1 -1 21 + 2752 212 1 C 9 3 2 -2 1 T Pdxy 5.490 0 1 -1 22 + 2753 212 1 C 10 3 2 -1 1 T Pdyz 5.490 0 1 -1 23 + 2754 212 1 C 11 3 2 0 1 T Pdz2 5.490 0 1 -1 24 + 2755 212 1 C 12 3 2 1 1 T Pdxz 5.490 0 1 -1 25 + 2756 212 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 1 -1 26 + 2757 213 1 C 1 2 0 0 1 F s 4.511 1 1 -1 1 + 2758 213 1 C 2 2 0 0 2 F s 4.511 1 1 -1 2 + 2759 213 1 C 3 2 1 -1 1 F py 5.490 1 1 -1 3 + 2760 213 1 C 4 2 1 0 1 F pz 5.490 1 1 -1 4 + 2761 213 1 C 5 2 1 1 1 F px 5.490 1 1 -1 5 + 2762 213 1 C 6 2 1 -1 2 F py 5.490 1 1 -1 6 + 2763 213 1 C 7 2 1 0 2 F pz 5.490 1 1 -1 7 + 2764 213 1 C 8 2 1 1 2 F px 5.490 1 1 -1 8 + 2765 213 1 C 9 3 2 -2 1 T Pdxy 5.490 1 1 -1 9 + 2766 213 1 C 10 3 2 -1 1 T Pdyz 5.490 1 1 -1 10 + 2767 213 1 C 11 3 2 0 1 T Pdz2 5.490 1 1 -1 11 + 2768 213 1 C 12 3 2 1 1 T Pdxz 5.490 1 1 -1 12 + 2769 213 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 1 -1 13 + 2770 214 1 C 1 2 0 0 1 F s 4.511 1 1 -1 14 + 2771 214 1 C 2 2 0 0 2 F s 4.511 1 1 -1 15 + 2772 214 1 C 3 2 1 -1 1 F py 5.490 1 1 -1 16 + 2773 214 1 C 4 2 1 0 1 F pz 5.490 1 1 -1 17 + 2774 214 1 C 5 2 1 1 1 F px 5.490 1 1 -1 18 + 2775 214 1 C 6 2 1 -1 2 F py 5.490 1 1 -1 19 + 2776 214 1 C 7 2 1 0 2 F pz 5.490 1 1 -1 20 + 2777 214 1 C 8 2 1 1 2 F px 5.490 1 1 -1 21 + 2778 214 1 C 9 3 2 -2 1 T Pdxy 5.490 1 1 -1 22 + 2779 214 1 C 10 3 2 -1 1 T Pdyz 5.490 1 1 -1 23 + 2780 214 1 C 11 3 2 0 1 T Pdz2 5.490 1 1 -1 24 + 2781 214 1 C 12 3 2 1 1 T Pdxz 5.490 1 1 -1 25 + 2782 214 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 1 -1 26 + 2783 215 1 C 1 2 0 0 1 F s 4.511 2 1 -1 1 + 2784 215 1 C 2 2 0 0 2 F s 4.511 2 1 -1 2 + 2785 215 1 C 3 2 1 -1 1 F py 5.490 2 1 -1 3 + 2786 215 1 C 4 2 1 0 1 F pz 5.490 2 1 -1 4 + 2787 215 1 C 5 2 1 1 1 F px 5.490 2 1 -1 5 + 2788 215 1 C 6 2 1 -1 2 F py 5.490 2 1 -1 6 + 2789 215 1 C 7 2 1 0 2 F pz 5.490 2 1 -1 7 + 2790 215 1 C 8 2 1 1 2 F px 5.490 2 1 -1 8 + 2791 215 1 C 9 3 2 -2 1 T Pdxy 5.490 2 1 -1 9 + 2792 215 1 C 10 3 2 -1 1 T Pdyz 5.490 2 1 -1 10 + 2793 215 1 C 11 3 2 0 1 T Pdz2 5.490 2 1 -1 11 + 2794 215 1 C 12 3 2 1 1 T Pdxz 5.490 2 1 -1 12 + 2795 215 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 1 -1 13 + 2796 216 1 C 1 2 0 0 1 F s 4.511 2 1 -1 14 + 2797 216 1 C 2 2 0 0 2 F s 4.511 2 1 -1 15 + 2798 216 1 C 3 2 1 -1 1 F py 5.490 2 1 -1 16 + 2799 216 1 C 4 2 1 0 1 F pz 5.490 2 1 -1 17 + 2800 216 1 C 5 2 1 1 1 F px 5.490 2 1 -1 18 + 2801 216 1 C 6 2 1 -1 2 F py 5.490 2 1 -1 19 + 2802 216 1 C 7 2 1 0 2 F pz 5.490 2 1 -1 20 + 2803 216 1 C 8 2 1 1 2 F px 5.490 2 1 -1 21 + 2804 216 1 C 9 3 2 -2 1 T Pdxy 5.490 2 1 -1 22 + 2805 216 1 C 10 3 2 -1 1 T Pdyz 5.490 2 1 -1 23 + 2806 216 1 C 11 3 2 0 1 T Pdz2 5.490 2 1 -1 24 + 2807 216 1 C 12 3 2 1 1 T Pdxz 5.490 2 1 -1 25 + 2808 216 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 1 -1 26 + 2809 217 1 C 1 2 0 0 1 F s 4.511 -2 1 -1 1 + 2810 217 1 C 2 2 0 0 2 F s 4.511 -2 1 -1 2 + 2811 217 1 C 3 2 1 -1 1 F py 5.490 -2 1 -1 3 + 2812 217 1 C 4 2 1 0 1 F pz 5.490 -2 1 -1 4 + 2813 217 1 C 5 2 1 1 1 F px 5.490 -2 1 -1 5 + 2814 217 1 C 6 2 1 -1 2 F py 5.490 -2 1 -1 6 + 2815 217 1 C 7 2 1 0 2 F pz 5.490 -2 1 -1 7 + 2816 217 1 C 8 2 1 1 2 F px 5.490 -2 1 -1 8 + 2817 217 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 1 -1 9 + 2818 217 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 1 -1 10 + 2819 217 1 C 11 3 2 0 1 T Pdz2 5.490 -2 1 -1 11 + 2820 217 1 C 12 3 2 1 1 T Pdxz 5.490 -2 1 -1 12 + 2821 217 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 1 -1 13 + 2822 218 1 C 1 2 0 0 1 F s 4.511 -2 1 -1 14 + 2823 218 1 C 2 2 0 0 2 F s 4.511 -2 1 -1 15 + 2824 218 1 C 3 2 1 -1 1 F py 5.490 -2 1 -1 16 + 2825 218 1 C 4 2 1 0 1 F pz 5.490 -2 1 -1 17 + 2826 218 1 C 5 2 1 1 1 F px 5.490 -2 1 -1 18 + 2827 218 1 C 6 2 1 -1 2 F py 5.490 -2 1 -1 19 + 2828 218 1 C 7 2 1 0 2 F pz 5.490 -2 1 -1 20 + 2829 218 1 C 8 2 1 1 2 F px 5.490 -2 1 -1 21 + 2830 218 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 1 -1 22 + 2831 218 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 1 -1 23 + 2832 218 1 C 11 3 2 0 1 T Pdz2 5.490 -2 1 -1 24 + 2833 218 1 C 12 3 2 1 1 T Pdxz 5.490 -2 1 -1 25 + 2834 218 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 1 -1 26 + 2835 219 1 C 1 2 0 0 1 F s 4.511 -1 1 -1 1 + 2836 219 1 C 2 2 0 0 2 F s 4.511 -1 1 -1 2 + 2837 219 1 C 3 2 1 -1 1 F py 5.490 -1 1 -1 3 + 2838 219 1 C 4 2 1 0 1 F pz 5.490 -1 1 -1 4 + 2839 219 1 C 5 2 1 1 1 F px 5.490 -1 1 -1 5 + 2840 219 1 C 6 2 1 -1 2 F py 5.490 -1 1 -1 6 + 2841 219 1 C 7 2 1 0 2 F pz 5.490 -1 1 -1 7 + 2842 219 1 C 8 2 1 1 2 F px 5.490 -1 1 -1 8 + 2843 219 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 1 -1 9 + 2844 219 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 1 -1 10 + 2845 219 1 C 11 3 2 0 1 T Pdz2 5.490 -1 1 -1 11 + 2846 219 1 C 12 3 2 1 1 T Pdxz 5.490 -1 1 -1 12 + 2847 219 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 1 -1 13 + 2848 220 1 C 1 2 0 0 1 F s 4.511 -1 1 -1 14 + 2849 220 1 C 2 2 0 0 2 F s 4.511 -1 1 -1 15 + 2850 220 1 C 3 2 1 -1 1 F py 5.490 -1 1 -1 16 + 2851 220 1 C 4 2 1 0 1 F pz 5.490 -1 1 -1 17 + 2852 220 1 C 5 2 1 1 1 F px 5.490 -1 1 -1 18 + 2853 220 1 C 6 2 1 -1 2 F py 5.490 -1 1 -1 19 + 2854 220 1 C 7 2 1 0 2 F pz 5.490 -1 1 -1 20 + 2855 220 1 C 8 2 1 1 2 F px 5.490 -1 1 -1 21 + 2856 220 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 1 -1 22 + 2857 220 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 1 -1 23 + 2858 220 1 C 11 3 2 0 1 T Pdz2 5.490 -1 1 -1 24 + 2859 220 1 C 12 3 2 1 1 T Pdxz 5.490 -1 1 -1 25 + 2860 220 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 1 -1 26 + 2861 221 1 C 1 2 0 0 1 F s 4.511 0 2 -1 1 + 2862 221 1 C 2 2 0 0 2 F s 4.511 0 2 -1 2 + 2863 221 1 C 3 2 1 -1 1 F py 5.490 0 2 -1 3 + 2864 221 1 C 4 2 1 0 1 F pz 5.490 0 2 -1 4 + 2865 221 1 C 5 2 1 1 1 F px 5.490 0 2 -1 5 + 2866 221 1 C 6 2 1 -1 2 F py 5.490 0 2 -1 6 + 2867 221 1 C 7 2 1 0 2 F pz 5.490 0 2 -1 7 + 2868 221 1 C 8 2 1 1 2 F px 5.490 0 2 -1 8 + 2869 221 1 C 9 3 2 -2 1 T Pdxy 5.490 0 2 -1 9 + 2870 221 1 C 10 3 2 -1 1 T Pdyz 5.490 0 2 -1 10 + 2871 221 1 C 11 3 2 0 1 T Pdz2 5.490 0 2 -1 11 + 2872 221 1 C 12 3 2 1 1 T Pdxz 5.490 0 2 -1 12 + 2873 221 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 2 -1 13 + 2874 222 1 C 1 2 0 0 1 F s 4.511 0 2 -1 14 + 2875 222 1 C 2 2 0 0 2 F s 4.511 0 2 -1 15 + 2876 222 1 C 3 2 1 -1 1 F py 5.490 0 2 -1 16 + 2877 222 1 C 4 2 1 0 1 F pz 5.490 0 2 -1 17 + 2878 222 1 C 5 2 1 1 1 F px 5.490 0 2 -1 18 + 2879 222 1 C 6 2 1 -1 2 F py 5.490 0 2 -1 19 + 2880 222 1 C 7 2 1 0 2 F pz 5.490 0 2 -1 20 + 2881 222 1 C 8 2 1 1 2 F px 5.490 0 2 -1 21 + 2882 222 1 C 9 3 2 -2 1 T Pdxy 5.490 0 2 -1 22 + 2883 222 1 C 10 3 2 -1 1 T Pdyz 5.490 0 2 -1 23 + 2884 222 1 C 11 3 2 0 1 T Pdz2 5.490 0 2 -1 24 + 2885 222 1 C 12 3 2 1 1 T Pdxz 5.490 0 2 -1 25 + 2886 222 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 2 -1 26 + 2887 223 1 C 1 2 0 0 1 F s 4.511 1 2 -1 1 + 2888 223 1 C 2 2 0 0 2 F s 4.511 1 2 -1 2 + 2889 223 1 C 3 2 1 -1 1 F py 5.490 1 2 -1 3 + 2890 223 1 C 4 2 1 0 1 F pz 5.490 1 2 -1 4 + 2891 223 1 C 5 2 1 1 1 F px 5.490 1 2 -1 5 + 2892 223 1 C 6 2 1 -1 2 F py 5.490 1 2 -1 6 + 2893 223 1 C 7 2 1 0 2 F pz 5.490 1 2 -1 7 + 2894 223 1 C 8 2 1 1 2 F px 5.490 1 2 -1 8 + 2895 223 1 C 9 3 2 -2 1 T Pdxy 5.490 1 2 -1 9 + 2896 223 1 C 10 3 2 -1 1 T Pdyz 5.490 1 2 -1 10 + 2897 223 1 C 11 3 2 0 1 T Pdz2 5.490 1 2 -1 11 + 2898 223 1 C 12 3 2 1 1 T Pdxz 5.490 1 2 -1 12 + 2899 223 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 2 -1 13 + 2900 224 1 C 1 2 0 0 1 F s 4.511 1 2 -1 14 + 2901 224 1 C 2 2 0 0 2 F s 4.511 1 2 -1 15 + 2902 224 1 C 3 2 1 -1 1 F py 5.490 1 2 -1 16 + 2903 224 1 C 4 2 1 0 1 F pz 5.490 1 2 -1 17 + 2904 224 1 C 5 2 1 1 1 F px 5.490 1 2 -1 18 + 2905 224 1 C 6 2 1 -1 2 F py 5.490 1 2 -1 19 + 2906 224 1 C 7 2 1 0 2 F pz 5.490 1 2 -1 20 + 2907 224 1 C 8 2 1 1 2 F px 5.490 1 2 -1 21 + 2908 224 1 C 9 3 2 -2 1 T Pdxy 5.490 1 2 -1 22 + 2909 224 1 C 10 3 2 -1 1 T Pdyz 5.490 1 2 -1 23 + 2910 224 1 C 11 3 2 0 1 T Pdz2 5.490 1 2 -1 24 + 2911 224 1 C 12 3 2 1 1 T Pdxz 5.490 1 2 -1 25 + 2912 224 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 2 -1 26 + 2913 225 1 C 1 2 0 0 1 F s 4.511 2 2 -1 1 + 2914 225 1 C 2 2 0 0 2 F s 4.511 2 2 -1 2 + 2915 225 1 C 3 2 1 -1 1 F py 5.490 2 2 -1 3 + 2916 225 1 C 4 2 1 0 1 F pz 5.490 2 2 -1 4 + 2917 225 1 C 5 2 1 1 1 F px 5.490 2 2 -1 5 + 2918 225 1 C 6 2 1 -1 2 F py 5.490 2 2 -1 6 + 2919 225 1 C 7 2 1 0 2 F pz 5.490 2 2 -1 7 + 2920 225 1 C 8 2 1 1 2 F px 5.490 2 2 -1 8 + 2921 225 1 C 9 3 2 -2 1 T Pdxy 5.490 2 2 -1 9 + 2922 225 1 C 10 3 2 -1 1 T Pdyz 5.490 2 2 -1 10 + 2923 225 1 C 11 3 2 0 1 T Pdz2 5.490 2 2 -1 11 + 2924 225 1 C 12 3 2 1 1 T Pdxz 5.490 2 2 -1 12 + 2925 225 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 2 -1 13 + 2926 226 1 C 1 2 0 0 1 F s 4.511 2 2 -1 14 + 2927 226 1 C 2 2 0 0 2 F s 4.511 2 2 -1 15 + 2928 226 1 C 3 2 1 -1 1 F py 5.490 2 2 -1 16 + 2929 226 1 C 4 2 1 0 1 F pz 5.490 2 2 -1 17 + 2930 226 1 C 5 2 1 1 1 F px 5.490 2 2 -1 18 + 2931 226 1 C 6 2 1 -1 2 F py 5.490 2 2 -1 19 + 2932 226 1 C 7 2 1 0 2 F pz 5.490 2 2 -1 20 + 2933 226 1 C 8 2 1 1 2 F px 5.490 2 2 -1 21 + 2934 226 1 C 9 3 2 -2 1 T Pdxy 5.490 2 2 -1 22 + 2935 226 1 C 10 3 2 -1 1 T Pdyz 5.490 2 2 -1 23 + 2936 226 1 C 11 3 2 0 1 T Pdz2 5.490 2 2 -1 24 + 2937 226 1 C 12 3 2 1 1 T Pdxz 5.490 2 2 -1 25 + 2938 226 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 2 -1 26 + 2939 227 1 C 1 2 0 0 1 F s 4.511 -2 2 -1 1 + 2940 227 1 C 2 2 0 0 2 F s 4.511 -2 2 -1 2 + 2941 227 1 C 3 2 1 -1 1 F py 5.490 -2 2 -1 3 + 2942 227 1 C 4 2 1 0 1 F pz 5.490 -2 2 -1 4 + 2943 227 1 C 5 2 1 1 1 F px 5.490 -2 2 -1 5 + 2944 227 1 C 6 2 1 -1 2 F py 5.490 -2 2 -1 6 + 2945 227 1 C 7 2 1 0 2 F pz 5.490 -2 2 -1 7 + 2946 227 1 C 8 2 1 1 2 F px 5.490 -2 2 -1 8 + 2947 227 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 2 -1 9 + 2948 227 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 2 -1 10 + 2949 227 1 C 11 3 2 0 1 T Pdz2 5.490 -2 2 -1 11 + 2950 227 1 C 12 3 2 1 1 T Pdxz 5.490 -2 2 -1 12 + 2951 227 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 2 -1 13 + 2952 228 1 C 1 2 0 0 1 F s 4.511 -2 2 -1 14 + 2953 228 1 C 2 2 0 0 2 F s 4.511 -2 2 -1 15 + 2954 228 1 C 3 2 1 -1 1 F py 5.490 -2 2 -1 16 + 2955 228 1 C 4 2 1 0 1 F pz 5.490 -2 2 -1 17 + 2956 228 1 C 5 2 1 1 1 F px 5.490 -2 2 -1 18 + 2957 228 1 C 6 2 1 -1 2 F py 5.490 -2 2 -1 19 + 2958 228 1 C 7 2 1 0 2 F pz 5.490 -2 2 -1 20 + 2959 228 1 C 8 2 1 1 2 F px 5.490 -2 2 -1 21 + 2960 228 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 2 -1 22 + 2961 228 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 2 -1 23 + 2962 228 1 C 11 3 2 0 1 T Pdz2 5.490 -2 2 -1 24 + 2963 228 1 C 12 3 2 1 1 T Pdxz 5.490 -2 2 -1 25 + 2964 228 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 2 -1 26 + 2965 229 1 C 1 2 0 0 1 F s 4.511 -1 2 -1 1 + 2966 229 1 C 2 2 0 0 2 F s 4.511 -1 2 -1 2 + 2967 229 1 C 3 2 1 -1 1 F py 5.490 -1 2 -1 3 + 2968 229 1 C 4 2 1 0 1 F pz 5.490 -1 2 -1 4 + 2969 229 1 C 5 2 1 1 1 F px 5.490 -1 2 -1 5 + 2970 229 1 C 6 2 1 -1 2 F py 5.490 -1 2 -1 6 + 2971 229 1 C 7 2 1 0 2 F pz 5.490 -1 2 -1 7 + 2972 229 1 C 8 2 1 1 2 F px 5.490 -1 2 -1 8 + 2973 229 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 2 -1 9 + 2974 229 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 2 -1 10 + 2975 229 1 C 11 3 2 0 1 T Pdz2 5.490 -1 2 -1 11 + 2976 229 1 C 12 3 2 1 1 T Pdxz 5.490 -1 2 -1 12 + 2977 229 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 2 -1 13 + 2978 230 1 C 1 2 0 0 1 F s 4.511 -1 2 -1 14 + 2979 230 1 C 2 2 0 0 2 F s 4.511 -1 2 -1 15 + 2980 230 1 C 3 2 1 -1 1 F py 5.490 -1 2 -1 16 + 2981 230 1 C 4 2 1 0 1 F pz 5.490 -1 2 -1 17 + 2982 230 1 C 5 2 1 1 1 F px 5.490 -1 2 -1 18 + 2983 230 1 C 6 2 1 -1 2 F py 5.490 -1 2 -1 19 + 2984 230 1 C 7 2 1 0 2 F pz 5.490 -1 2 -1 20 + 2985 230 1 C 8 2 1 1 2 F px 5.490 -1 2 -1 21 + 2986 230 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 2 -1 22 + 2987 230 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 2 -1 23 + 2988 230 1 C 11 3 2 0 1 T Pdz2 5.490 -1 2 -1 24 + 2989 230 1 C 12 3 2 1 1 T Pdxz 5.490 -1 2 -1 25 + 2990 230 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 2 -1 26 + 2991 231 1 C 1 2 0 0 1 F s 4.511 0 -2 -1 1 + 2992 231 1 C 2 2 0 0 2 F s 4.511 0 -2 -1 2 + 2993 231 1 C 3 2 1 -1 1 F py 5.490 0 -2 -1 3 + 2994 231 1 C 4 2 1 0 1 F pz 5.490 0 -2 -1 4 + 2995 231 1 C 5 2 1 1 1 F px 5.490 0 -2 -1 5 + 2996 231 1 C 6 2 1 -1 2 F py 5.490 0 -2 -1 6 + 2997 231 1 C 7 2 1 0 2 F pz 5.490 0 -2 -1 7 + 2998 231 1 C 8 2 1 1 2 F px 5.490 0 -2 -1 8 + 2999 231 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -2 -1 9 + 3000 231 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -2 -1 10 + 3001 231 1 C 11 3 2 0 1 T Pdz2 5.490 0 -2 -1 11 + 3002 231 1 C 12 3 2 1 1 T Pdxz 5.490 0 -2 -1 12 + 3003 231 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -2 -1 13 + 3004 232 1 C 1 2 0 0 1 F s 4.511 0 -2 -1 14 + 3005 232 1 C 2 2 0 0 2 F s 4.511 0 -2 -1 15 + 3006 232 1 C 3 2 1 -1 1 F py 5.490 0 -2 -1 16 + 3007 232 1 C 4 2 1 0 1 F pz 5.490 0 -2 -1 17 + 3008 232 1 C 5 2 1 1 1 F px 5.490 0 -2 -1 18 + 3009 232 1 C 6 2 1 -1 2 F py 5.490 0 -2 -1 19 + 3010 232 1 C 7 2 1 0 2 F pz 5.490 0 -2 -1 20 + 3011 232 1 C 8 2 1 1 2 F px 5.490 0 -2 -1 21 + 3012 232 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -2 -1 22 + 3013 232 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -2 -1 23 + 3014 232 1 C 11 3 2 0 1 T Pdz2 5.490 0 -2 -1 24 + 3015 232 1 C 12 3 2 1 1 T Pdxz 5.490 0 -2 -1 25 + 3016 232 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -2 -1 26 + 3017 233 1 C 1 2 0 0 1 F s 4.511 1 -2 -1 1 + 3018 233 1 C 2 2 0 0 2 F s 4.511 1 -2 -1 2 + 3019 233 1 C 3 2 1 -1 1 F py 5.490 1 -2 -1 3 + 3020 233 1 C 4 2 1 0 1 F pz 5.490 1 -2 -1 4 + 3021 233 1 C 5 2 1 1 1 F px 5.490 1 -2 -1 5 + 3022 233 1 C 6 2 1 -1 2 F py 5.490 1 -2 -1 6 + 3023 233 1 C 7 2 1 0 2 F pz 5.490 1 -2 -1 7 + 3024 233 1 C 8 2 1 1 2 F px 5.490 1 -2 -1 8 + 3025 233 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -2 -1 9 + 3026 233 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -2 -1 10 + 3027 233 1 C 11 3 2 0 1 T Pdz2 5.490 1 -2 -1 11 + 3028 233 1 C 12 3 2 1 1 T Pdxz 5.490 1 -2 -1 12 + 3029 233 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -2 -1 13 + 3030 234 1 C 1 2 0 0 1 F s 4.511 1 -2 -1 14 + 3031 234 1 C 2 2 0 0 2 F s 4.511 1 -2 -1 15 + 3032 234 1 C 3 2 1 -1 1 F py 5.490 1 -2 -1 16 + 3033 234 1 C 4 2 1 0 1 F pz 5.490 1 -2 -1 17 + 3034 234 1 C 5 2 1 1 1 F px 5.490 1 -2 -1 18 + 3035 234 1 C 6 2 1 -1 2 F py 5.490 1 -2 -1 19 + 3036 234 1 C 7 2 1 0 2 F pz 5.490 1 -2 -1 20 + 3037 234 1 C 8 2 1 1 2 F px 5.490 1 -2 -1 21 + 3038 234 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -2 -1 22 + 3039 234 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -2 -1 23 + 3040 234 1 C 11 3 2 0 1 T Pdz2 5.490 1 -2 -1 24 + 3041 234 1 C 12 3 2 1 1 T Pdxz 5.490 1 -2 -1 25 + 3042 234 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -2 -1 26 + 3043 235 1 C 1 2 0 0 1 F s 4.511 2 -2 -1 1 + 3044 235 1 C 2 2 0 0 2 F s 4.511 2 -2 -1 2 + 3045 235 1 C 3 2 1 -1 1 F py 5.490 2 -2 -1 3 + 3046 235 1 C 4 2 1 0 1 F pz 5.490 2 -2 -1 4 + 3047 235 1 C 5 2 1 1 1 F px 5.490 2 -2 -1 5 + 3048 235 1 C 6 2 1 -1 2 F py 5.490 2 -2 -1 6 + 3049 235 1 C 7 2 1 0 2 F pz 5.490 2 -2 -1 7 + 3050 235 1 C 8 2 1 1 2 F px 5.490 2 -2 -1 8 + 3051 235 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -2 -1 9 + 3052 235 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -2 -1 10 + 3053 235 1 C 11 3 2 0 1 T Pdz2 5.490 2 -2 -1 11 + 3054 235 1 C 12 3 2 1 1 T Pdxz 5.490 2 -2 -1 12 + 3055 235 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -2 -1 13 + 3056 236 1 C 1 2 0 0 1 F s 4.511 2 -2 -1 14 + 3057 236 1 C 2 2 0 0 2 F s 4.511 2 -2 -1 15 + 3058 236 1 C 3 2 1 -1 1 F py 5.490 2 -2 -1 16 + 3059 236 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3 2 2 1 T Pdx2-y2 5.490 -1 -2 -1 26 + 3121 241 1 C 1 2 0 0 1 F s 4.511 0 -1 -1 1 + 3122 241 1 C 2 2 0 0 2 F s 4.511 0 -1 -1 2 + 3123 241 1 C 3 2 1 -1 1 F py 5.490 0 -1 -1 3 + 3124 241 1 C 4 2 1 0 1 F pz 5.490 0 -1 -1 4 + 3125 241 1 C 5 2 1 1 1 F px 5.490 0 -1 -1 5 + 3126 241 1 C 6 2 1 -1 2 F py 5.490 0 -1 -1 6 + 3127 241 1 C 7 2 1 0 2 F pz 5.490 0 -1 -1 7 + 3128 241 1 C 8 2 1 1 2 F px 5.490 0 -1 -1 8 + 3129 241 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 -1 9 + 3130 241 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 -1 10 + 3131 241 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 -1 11 + 3132 241 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 -1 12 + 3133 241 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 -1 13 + 3134 242 1 C 1 2 0 0 1 F s 4.511 0 -1 -1 14 + 3135 242 1 C 2 2 0 0 2 F s 4.511 0 -1 -1 15 + 3136 242 1 C 3 2 1 -1 1 F py 5.490 0 -1 -1 16 + 3137 242 1 C 4 2 1 0 1 F pz 5.490 0 -1 -1 17 + 3138 242 1 C 5 2 1 1 1 F px 5.490 0 -1 -1 18 + 3139 242 1 C 6 2 1 -1 2 F py 5.490 0 -1 -1 19 + 3140 242 1 C 7 2 1 0 2 F pz 5.490 0 -1 -1 20 + 3141 242 1 C 8 2 1 1 2 F px 5.490 0 -1 -1 21 + 3142 242 1 C 9 3 2 -2 1 T Pdxy 5.490 0 -1 -1 22 + 3143 242 1 C 10 3 2 -1 1 T Pdyz 5.490 0 -1 -1 23 + 3144 242 1 C 11 3 2 0 1 T Pdz2 5.490 0 -1 -1 24 + 3145 242 1 C 12 3 2 1 1 T Pdxz 5.490 0 -1 -1 25 + 3146 242 1 C 13 3 2 2 1 T Pdx2-y2 5.490 0 -1 -1 26 + 3147 243 1 C 1 2 0 0 1 F s 4.511 1 -1 -1 1 + 3148 243 1 C 2 2 0 0 2 F s 4.511 1 -1 -1 2 + 3149 243 1 C 3 2 1 -1 1 F py 5.490 1 -1 -1 3 + 3150 243 1 C 4 2 1 0 1 F pz 5.490 1 -1 -1 4 + 3151 243 1 C 5 2 1 1 1 F px 5.490 1 -1 -1 5 + 3152 243 1 C 6 2 1 -1 2 F py 5.490 1 -1 -1 6 + 3153 243 1 C 7 2 1 0 2 F pz 5.490 1 -1 -1 7 + 3154 243 1 C 8 2 1 1 2 F px 5.490 1 -1 -1 8 + 3155 243 1 C 9 3 2 -2 1 T Pdxy 5.490 1 -1 -1 9 + 3156 243 1 C 10 3 2 -1 1 T Pdyz 5.490 1 -1 -1 10 + 3157 243 1 C 11 3 2 0 1 T Pdz2 5.490 1 -1 -1 11 + 3158 243 1 C 12 3 2 1 1 T Pdxz 5.490 1 -1 -1 12 + 3159 243 1 C 13 3 2 2 1 T Pdx2-y2 5.490 1 -1 -1 13 + 3160 244 1 C 1 2 0 0 1 F s 4.511 1 -1 -1 14 + 3161 244 1 C 2 2 0 0 2 F s 4.511 1 -1 -1 15 + 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10 + 3183 245 1 C 11 3 2 0 1 T Pdz2 5.490 2 -1 -1 11 + 3184 245 1 C 12 3 2 1 1 T Pdxz 5.490 2 -1 -1 12 + 3185 245 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -1 -1 13 + 3186 246 1 C 1 2 0 0 1 F s 4.511 2 -1 -1 14 + 3187 246 1 C 2 2 0 0 2 F s 4.511 2 -1 -1 15 + 3188 246 1 C 3 2 1 -1 1 F py 5.490 2 -1 -1 16 + 3189 246 1 C 4 2 1 0 1 F pz 5.490 2 -1 -1 17 + 3190 246 1 C 5 2 1 1 1 F px 5.490 2 -1 -1 18 + 3191 246 1 C 6 2 1 -1 2 F py 5.490 2 -1 -1 19 + 3192 246 1 C 7 2 1 0 2 F pz 5.490 2 -1 -1 20 + 3193 246 1 C 8 2 1 1 2 F px 5.490 2 -1 -1 21 + 3194 246 1 C 9 3 2 -2 1 T Pdxy 5.490 2 -1 -1 22 + 3195 246 1 C 10 3 2 -1 1 T Pdyz 5.490 2 -1 -1 23 + 3196 246 1 C 11 3 2 0 1 T Pdz2 5.490 2 -1 -1 24 + 3197 246 1 C 12 3 2 1 1 T Pdxz 5.490 2 -1 -1 25 + 3198 246 1 C 13 3 2 2 1 T Pdx2-y2 5.490 2 -1 -1 26 + 3199 247 1 C 1 2 0 0 1 F s 4.511 -2 -1 -1 1 + 3200 247 1 C 2 2 0 0 2 F s 4.511 -2 -1 -1 2 + 3201 247 1 C 3 2 1 -1 1 F py 5.490 -2 -1 -1 3 + 3202 247 1 C 4 2 1 0 1 F pz 5.490 -2 -1 -1 4 + 3203 247 1 C 5 2 1 1 1 F px 5.490 -2 -1 -1 5 + 3204 247 1 C 6 2 1 -1 2 F py 5.490 -2 -1 -1 6 + 3205 247 1 C 7 2 1 0 2 F pz 5.490 -2 -1 -1 7 + 3206 247 1 C 8 2 1 1 2 F px 5.490 -2 -1 -1 8 + 3207 247 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -1 -1 9 + 3208 247 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -1 -1 10 + 3209 247 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -1 -1 11 + 3210 247 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -1 -1 12 + 3211 247 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -1 -1 13 + 3212 248 1 C 1 2 0 0 1 F s 4.511 -2 -1 -1 14 + 3213 248 1 C 2 2 0 0 2 F s 4.511 -2 -1 -1 15 + 3214 248 1 C 3 2 1 -1 1 F py 5.490 -2 -1 -1 16 + 3215 248 1 C 4 2 1 0 1 F pz 5.490 -2 -1 -1 17 + 3216 248 1 C 5 2 1 1 1 F px 5.490 -2 -1 -1 18 + 3217 248 1 C 6 2 1 -1 2 F py 5.490 -2 -1 -1 19 + 3218 248 1 C 7 2 1 0 2 F pz 5.490 -2 -1 -1 20 + 3219 248 1 C 8 2 1 1 2 F px 5.490 -2 -1 -1 21 + 3220 248 1 C 9 3 2 -2 1 T Pdxy 5.490 -2 -1 -1 22 + 3221 248 1 C 10 3 2 -1 1 T Pdyz 5.490 -2 -1 -1 23 + 3222 248 1 C 11 3 2 0 1 T Pdz2 5.490 -2 -1 -1 24 + 3223 248 1 C 12 3 2 1 1 T Pdxz 5.490 -2 -1 -1 25 + 3224 248 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -2 -1 -1 26 + 3225 249 1 C 1 2 0 0 1 F s 4.511 -1 -1 -1 1 + 3226 249 1 C 2 2 0 0 2 F s 4.511 -1 -1 -1 2 + 3227 249 1 C 3 2 1 -1 1 F py 5.490 -1 -1 -1 3 + 3228 249 1 C 4 2 1 0 1 F pz 5.490 -1 -1 -1 4 + 3229 249 1 C 5 2 1 1 1 F px 5.490 -1 -1 -1 5 + 3230 249 1 C 6 2 1 -1 2 F py 5.490 -1 -1 -1 6 + 3231 249 1 C 7 2 1 0 2 F pz 5.490 -1 -1 -1 7 + 3232 249 1 C 8 2 1 1 2 F px 5.490 -1 -1 -1 8 + 3233 249 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -1 -1 9 + 3234 249 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -1 -1 10 + 3235 249 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 -1 11 + 3236 249 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 -1 12 + 3237 249 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 -1 13 + 3238 250 1 C 1 2 0 0 1 F s 4.511 -1 -1 -1 14 + 3239 250 1 C 2 2 0 0 2 F s 4.511 -1 -1 -1 15 + 3240 250 1 C 3 2 1 -1 1 F py 5.490 -1 -1 -1 16 + 3241 250 1 C 4 2 1 0 1 F pz 5.490 -1 -1 -1 17 + 3242 250 1 C 5 2 1 1 1 F px 5.490 -1 -1 -1 18 + 3243 250 1 C 6 2 1 -1 2 F py 5.490 -1 -1 -1 19 + 3244 250 1 C 7 2 1 0 2 F pz 5.490 -1 -1 -1 20 + 3245 250 1 C 8 2 1 1 2 F px 5.490 -1 -1 -1 21 + 3246 250 1 C 9 3 2 -2 1 T Pdxy 5.490 -1 -1 -1 22 + 3247 250 1 C 10 3 2 -1 1 T Pdyz 5.490 -1 -1 -1 23 + 3248 250 1 C 11 3 2 0 1 T Pdz2 5.490 -1 -1 -1 24 + 3249 250 1 C 12 3 2 1 1 T Pdxz 5.490 -1 -1 -1 25 + 3250 250 1 C 13 3 2 2 1 T Pdx2-y2 5.490 -1 -1 -1 26 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular momentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? (False|True) + sym = Symmetry name of real orbital + rc = Cutoff radius of orbital (Bohr) + isc = Unit cell indexes to which orbital belongs: + center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) + iuo = Equivalent orbital in first unit cell + diff --git a/releases/diamond_hpro_deeph_v2/basis/dzp/siesta.fdf b/releases/diamond_hpro_deeph_v2/basis/dzp/siesta.fdf new file mode 100644 index 0000000000000000000000000000000000000000..9b7f0c31e601690e0cf12d06ea0842311b9286f9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/basis/dzp/siesta.fdf @@ -0,0 +1,51 @@ +SystemName Diamond +SystemLabel siesta + +NumberOfAtoms 2 +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 6 C +%endblock ChemicalSpeciesLabel + +LatticeConstant 3.567 Ang +%block LatticeVectors + 0.0 0.5 0.5 + 0.5 0.0 0.5 + 0.5 0.5 0.0 +%endblock LatticeVectors + +AtomicCoordinatesFormat Fractional +%block AtomicCoordinatesAndAtomicSpecies + 0.00 0.00 0.00 1 + 0.25 0.25 0.25 1 +%endblock AtomicCoordinatesAndAtomicSpecies + +PAO.BasisSize DZP +PAO.BasisType nodes +%block PAO.Basis +C 2 + n=2 0 2 + 0.000 0.000 + 1.000 1.000 + n=2 1 2 P + 0.000 0.000 + 1.000 1.000 +%endblock PAO.Basis + +%block kgrid_Monkhorst_Pack + 4 0 0 0.0 + 0 4 0 0.0 + 0 0 4 0.0 +%endblock kgrid_Monkhorst_Pack + +SolutionMethod diagon +OccupationFunction MP +ElectronicTemperature 0.0000 eV +MaxSCFIterations 300 +MeshCutoff 320.0 Ry +DM.Tolerance 1.E-6 +SCF.H.Converge F +UseSaveData F +DM.UseSaveDM F +SpinOrbit F +Diag.ParallelOverK T diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/README.md b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/README.md new file mode 100644 index 0000000000000000000000000000000000000000..104e7f0f340791dc05b39e013f5cd40713dfad67 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/README.md @@ -0,0 +1,22 @@ +# Large diamond EPC/Raman HPRO training set v3 + +**Main feature:** Large 308-frame HPRO dataset for diamond EPC/Raman and Hamiltonian training, spanning small FD, random displacement amplitudes, strain, and sc4 transfer frames. + +**Source cluster path:** `/capstor/scratch/cscs/apoliukh/diamond_new_data/data` + +**Frames copied into this release:** 308 + +## Contents + +Each frame directory contains HPRO/DeepH-compatible files where available: + +- `aohamiltonian/hamiltonians.h5` +- `aohamiltonian/overlaps.h5` +- QE/HPRO input files such as `scf.in`, `nscf.in`, `pw2bgw.in`, `calc.py` when present +- `meta.release.json` with source path and release metadata + +## Notes + +- Tiers: equilibrium, tier1_fine, tier2_mid, tier3_wide, single_atom_fd, strain_iso, strain_uni, sc4_prim. +- Designed for FD-EPC/Raman and ZPR-relevant Hamiltonian learning. +- The broad distribution exposed objective mismatch: lower H-loss did not guarantee near-Fermi eigenvalue quality. diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/frames.txt b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/frames.txt new file mode 100644 index 0000000000000000000000000000000000000000..9941e394bb554a6ee756b69131cebab324715d96 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/frames.txt @@ -0,0 +1,308 @@ +tier1_fine/frame_001_amp0.005 +tier1_fine/frame_002_amp0.005 +tier1_fine/frame_003_amp0.005 +tier1_fine/frame_004_amp0.005 +tier1_fine/frame_005_amp0.005 +tier1_fine/frame_006_amp0.005 +tier1_fine/frame_007_amp0.005 +tier1_fine/frame_008_amp0.005 +tier1_fine/frame_009_amp0.005 +tier1_fine/frame_010_amp0.005 +tier1_fine/frame_011_amp0.005 +tier1_fine/frame_012_amp0.005 +tier1_fine/frame_013_amp0.005 +tier1_fine/frame_014_amp0.005 +tier1_fine/frame_015_amp0.005 +tier1_fine/frame_016_amp0.005 +tier1_fine/frame_017_amp0.005 +tier1_fine/frame_018_amp0.005 +tier1_fine/frame_019_amp0.005 +tier1_fine/frame_020_amp0.005 +tier1_fine/frame_021_amp0.010 +tier1_fine/frame_022_amp0.010 +tier1_fine/frame_023_amp0.010 +tier1_fine/frame_024_amp0.010 +tier1_fine/frame_025_amp0.010 +tier1_fine/frame_026_amp0.010 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}, + { + "tier": "sc4_prim", + "idx": 7, + "amp": 0.01, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_007_amp0.010" + }, + { + "tier": "sc4_prim", + "idx": 8, + "amp": 0.01, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_008_amp0.010" + }, + { + "tier": "sc4_prim", + "idx": 9, + "amp": 0.01, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_009_amp0.010" + }, + { + "tier": "sc4_prim", + "idx": 10, + "amp": 0.01, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_010_amp0.010" + }, + { + "tier": "sc4_prim", + "idx": 11, + "amp": 0.03, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_011_amp0.030" + }, + { + "tier": "sc4_prim", + "idx": 12, + "amp": 0.03, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_012_amp0.030" + }, + { + "tier": "sc4_prim", + "idx": 13, + "amp": 0.03, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_013_amp0.030" + }, + { + "tier": "sc4_prim", + "idx": 14, + "amp": 0.03, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_014_amp0.030" + }, + { + "tier": "sc4_prim", + "idx": 15, + "amp": 0.03, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_015_amp0.030" + }, + { + "tier": "sc4_prim", + "idx": 16, + "amp": 0.03, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_016_amp0.030" + }, + { + "tier": "sc4_prim", + "idx": 17, + "amp": 0.03, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_017_amp0.030" + }, + { + "tier": "sc4_prim", + "idx": 18, + "amp": 0.03, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_018_amp0.030" + }, + { + "tier": "sc4_prim", + "idx": 19, + "amp": 0.03, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_019_amp0.030" + }, + { + "tier": "sc4_prim", + "idx": 20, + "amp": 0.03, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_020_amp0.030" + }, + { + "tier": "sc4_prim", + "idx": 21, + "amp": 0.05, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_021_amp0.050" + }, + { + "tier": "sc4_prim", + "idx": 22, + "amp": 0.05, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_022_amp0.050" + }, + { + "tier": "sc4_prim", + "idx": 23, + "amp": 0.05, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_023_amp0.050" + }, + { + "tier": "sc4_prim", + "idx": 24, + "amp": 0.05, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_024_amp0.050" + }, + { + "tier": "sc4_prim", + "idx": 25, + "amp": 0.05, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_025_amp0.050" + }, + { + "tier": "sc4_prim", + "idx": 26, + "amp": 0.05, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_026_amp0.050" + }, + { + "tier": "sc4_prim", + "idx": 27, + "amp": 0.05, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_027_amp0.050" + }, + { + "tier": "sc4_prim", + "idx": 28, + "amp": 0.05, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_028_amp0.050" + }, + { + "tier": "sc4_prim", + "idx": 29, + "amp": 0.05, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_029_amp0.050" + }, + { + "tier": "sc4_prim", + "idx": 30, + "amp": 0.05, + "cell": "prim", + "natoms": 128, + "path": "sc4_prim/frame_030_amp0.050" + }, + { + "tier": "equilibrium", + "cell": "conv", + "natoms": 216, + "path": "equilibrium/conv" + }, + { + "tier": "equilibrium", + "cell": "prim", + "natoms": 128, + "path": "equilibrium/prim" + } + ] +} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/params.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/params.json new file mode 100644 index 0000000000000000000000000000000000000000..2922c823ff9471f3cae55210fdc06aa5d9cbde02 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/params.json @@ -0,0 +1,74 @@ +{ + "_doc": "Diamond ML training dataset v3. Random displacements only. DZP target. See summary.md.", + "random_seed": 42, + "lattice": { + "a_conv": 3.567, + "_doc_a_conv": "Conventional cubic lattice constant in Angstrom. Diamond DFT-PBE relaxed value." + }, + "tiers": [ + {"name": "tier1_fine", "cell": "conv", "sc": [3,3,3], "n_per_amp": 20, "amplitudes": [0.005, 0.01, 0.015, 0.02], "seed_offset": 0}, + {"name": "tier2_mid", "cell": "conv", "sc": [3,3,3], "n_per_amp": 20, "amplitudes": [0.03, 0.04, 0.05, 0.06], "seed_offset": 100}, + {"name": "tier3_wide", "cell": "conv", "sc": [3,3,3], "n_per_amp": 20, "amplitudes": [0.08, 0.10, 0.12], "seed_offset": 200}, + {"name": "single_atom_fd", "cell": "conv", "sc": [3,3,3], "type": "single_atom_fd", "amplitudes": [0.01, 0.02, 0.05, 0.08]}, + {"name": "strain_iso", "cell": "conv", "sc": [3,3,3], "n_per_strain": 5, "strains": [-0.01, -0.005, 0.005, 0.01], "type": "strain_iso", "disp_amp": 0.02, "seed_offset": 300}, + {"name": "strain_uni", "cell": "conv", "sc": [3,3,3], "n_per_strain": 4, "strains": [-0.01, -0.005, 0.005, 0.01], "axes": ["x","y","z"], "type": "strain_uni", "disp_amp": 0.02, "seed_offset": 400}, + {"name": "sc4_prim", "cell": "prim", "sc": [4,4,4], "n_per_amp": 10, "amplitudes": [0.01, 0.03, 0.05], "seed_offset": 500}, + {"name": "equilibrium", "cell": "both", "type": "equilibrium"} + ], + "qe": { + "ecutwfc": 80.0, + "ecutrho": 320.0, + "conv_thr": 1.0e-13, + "diagonalization": "david", + "mixing_mode": "plain", + "mixing_beta": 0.70, + "occupations": "fixed", + "tprnfor": true, + "tstress": true, + "k_sc_conv": [3, 3, 3], + "k_sc_prim": [3, 3, 3], + "nbnd_extra": 80, + "_doc_nbnd": "Total nbnd = nelec/2 + nbnd_extra. Diamond C 4 valence -> nelec = 4*natoms; nbnd = 2*natoms + 80." + }, + "pseudo": { + "name": "C-PBE-NLCC.upf", + "_doc": "Same NLCC pseudo used in dataset B (eiger qe-agent/studies/zg-test/pp/). Fetched on cluster." + }, + "hpro": { + "ecutwfn": 30, + "basis": "DZP", + "interface": "siesta", + "conda_env": "epc_ml" + }, + "deeph_e3": { + "_doc": "Reference config for downstream training step (not run in this folder).", + "cutoff_radius": 7.0, + "lmax": 4, + "irreps_embed": "64x0e", + "irreps_mid": "48x0e+48x1e+40x2e+16x3e+8x4e", + "num_blocks": 4, + "num_attn_heads": 2, + "embedding_smearing": 7.0, + "lr": 0.001, + "split": [0.8, 0.1, 0.1] + }, + "execution": { + "local_mpi_np": 8, + "eiger_nodes": 2, + "eiger_ntasks": 256, + "eiger_npool": 8, + "eiger_time": "02:00:00", + "eiger_account": "mr33", + "eiger_constraint": "mc" + }, + "paths": { + "qe_setup": "~/scripts/tools/qe.sh", + "siesta": "/home/apolyukhin/soft/siesta-v4.1.5/Obj/siesta", + "conda_base": "/home/apolyukhin/anaconda3", + "eiger_root": "/capstor/scratch/cscs/apoliukh/diamond_new_data", + "eiger_pseudo": "/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp", + "eiger_aobasis_src": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis", + "eiger_qe_bin": "/users/apoliukh/soft/q-e_eiger/bin", + "eiger_conda_init": "/capstor/scratch/cscs/apoliukh/soft/miniforge3/etc/profile.d/conda.sh" + } +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/summary.md b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/summary.md new file mode 100644 index 0000000000000000000000000000000000000000..2fea08b777a33308ddddad301e97466c95a8ba44 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/summary.md @@ -0,0 +1,198 @@ +# Diamond ML Training Dataset C — Handoff + +## Goal + +Build new diamond ML training set for DeepH-E3 H-model, replacing prior datasets A (16-atom 2×2×2 conv, 50 frames, local) and B (54-atom 3×3×3 prim, 61 frames, Eiger). Target: reliable AO-basis Hamiltonian eigenvalues for FD electron-phonon coupling (Raman) and ZPR. Forces are written by QE for future NequIP training but **NequIP is not trained in this dataset**. + +## Provenance + +- Prior datasets summary: `example/diamond/2_training/` (A) + `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/` (B) +- Memory entries: `project_5zg_ml_eigenvalues.md`, `project_diamond_zg_pipeline.md`, `project_eiger_epc_ml_env.md` +- Paper anchor: arXiv:2601.02938 (DeepH-pack), a-Si recipe (216 at, ecut 60 Ry, k=3×3×3, SIESTA DZP via HPRO) + +## Dataset content (308 frames) + +| Tier | Cell | Atoms | Frames | Amplitude (Å) | Notes | +|---|---|---|---|---|---| +| `tier1_fine` | 3×3×3 conv | 216 | 80 | 0.005, 0.01, 0.015, 0.02 (×20) | linear-response regime, primary FD-EPC training | +| `tier2_mid` | 3×3×3 conv | 216 | 80 | 0.03, 0.04, 0.05, 0.06 (×20) | curvature sampling, ZG-equivalent | +| `tier3_wide` | 3×3×3 conv | 216 | 60 | 0.08, 0.10, 0.12 (×20) | anharmonic robustness | +| `single_atom_fd` | 3×3×3 conv | 216 | 24 | ±0.01, ±0.02, ±0.05, ±0.08 | atom 0, 3 axes × 2 signs × 4 amp; clean FD-derivative reference | +| `strain_iso` | 3×3×3 conv | 216 | 20 | iso vol ±0.5%, ±1% × 5 disp | volume coupling for ZPR | +| `strain_uni` | 3×3×3 conv | 216 | 12 | uniaxial xyz ±0.5%, ±1% | uniaxial strain coupling | +| `sc4_prim` | 4×4×4 prim | 128 | 30 | 0.01, 0.03, 0.05 (×10) | rcut transfer test for DeepH-E3 | +| `equilibrium` | both | 216, 128 | 2 | — | undisplaced refs | + +Total = 308. Manifest at `data/manifest.json`. Flat path list at `data/frames.txt`. + +## Convergence parameters + +### QE SCF (each frame) + +``` +ecutwfc = 80 Ry +ecutrho = 320 Ry +conv_thr = 1d-13 +xc = PBE +pseudo = C-PBE-NLCC.upf (NLCC, dataset B's pseudo) +diagonalization = david +mixing_mode = plain +mixing_beta = 0.70 +occupations = fixed +nbnd = 2*nat + 80 (216 at -> nbnd=512; 128 at -> nbnd=336) +tprnfor = .true. (forces written for future NequIP) +tstress = .true. +SCF k-grid = 3×3×3 in SC (-> 14.3³ prim equivalent for 216 at, + 12.0³ exact for 128 at) +``` + +### HPRO projection (each frame) + +``` +basis = SIESTA DZP (13 AO/C, 25 target blocks) +ecutwfn = 30 Ry +interface = siesta + qe-bgw +output = aohamiltonian/{hamiltonians.h5, overlaps.h5} +``` + +Aobasis source: `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis/` (siesta.fdf, C.ion, siesta.HSX, siesta.STRUCT_OUT all present). + +### k-sampling rationale + +| Cell | SC k-grid | Primitive equivalent | Meets 9-12³ target? | +|---|---|---|---| +| 3×3×3 conv (216 at, N_prim=108) | 3×3×3 | 14.28³ | ✓ exceeds 12³ | +| 4×4×4 prim (128 at, N_prim=64) | 3×3×3 | 12.00³ | ✓ exact 12³ | + +Both blocks share the same SC MP grid → simpler workflow. + +## Folder layout + +``` +diamond_new_data/ +├── summary.md (this file) +├── params.json (full config; edit before re-running prepare.py) +├── prepare.py (generates data/ tree) +├── run_local.sh (single-frame local runner) +├── submit_eiger.sbatch (SLURM array runner) +├── data/ (created by prepare.py) +│ ├── manifest.json +│ ├── frames.txt (308 lines, line N = frame N for SLURM) +│ ├── tier1_fine/frame_001_amp0.005/{scf.in,pw2bgw.in,calc.py} +│ ├── tier1_fine/frame_002_amp0.005/... +│ ├── ... +│ └── equilibrium/{conv,prim}/... +├── pseudo/ (drop C-PBE-NLCC.upf here on local; symlink on cluster) +└── aobasis/ (drop SIESTA outputs here on local; symlink on cluster) +``` + +Each frame folder contains: +- `scf.in` — QE input +- `pw2bgw.in` — VSC dump +- `calc.py` — HPRO reconstruction (same script structure as dataset B) + +After SCF+HPRO, each frame folder gains: `tmp/`, `VSC` (deleted after HPRO), `scf.out`, `pw2bgw.out`, `hpro.log`, `aohamiltonian/{hamiltonians.h5,overlaps.h5}`. + +## Eiger mirror + +Cluster root: `/capstor/scratch/cscs/apoliukh/diamond_new_data/` + +Mirrored layout identical, plus: +- `pseudo/` → symlink to `/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp/` +- `aobasis/` → copy from `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis/` +- `submit_eiger.sbatch` (SLURM array 1–308) +- `logs/` + +## How to run (handoff agent) + +### Prerequisites for cluster part + +1. **Load qeclaw skills** for cluster interaction (Slurm submit/monitor, scp, scratch quotas). +2. SSH access as `apoliukh@eiger`. Repo paths assumed. +3. Conda env `epc_ml` already exists at `/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml` with HPRO installed. +4. QE binary at `/users/apoliukh/soft/q-e_eiger/bin/{pw.x,pw2bgw.x}`. + +### Steps + +**(A) Smoke test, 5 frames, local (optional)** + +```bash +cd /home/apolyukhin/Development/epc_ml/example/diamond_new_data +# pseudo/ and aobasis/ must be populated locally first if running locally +./run_local.sh tier1_fine/frame_001_amp0.005 +``` + +**(B) Full run on Eiger** + +```bash +ssh eiger +cd /capstor/scratch/cscs/apoliukh/diamond_new_data +mkdir -p logs + +# Phase A smoke test: 5 frames first +sbatch --array=1-5 submit_eiger.sbatch +# Monitor; verify scf.out converges, VSC is produced, hamiltonians.h5 written. + +# Phase B remaining frames +sbatch --array=6-308 submit_eiger.sbatch +``` + +**(C) Validate per-frame** + +For each completed frame, check: +- `scf.out` ends with `JOB DONE.`, `convergence has been achieved`, total force `< 0.5 Ry/au` (large amp tier-3 may exceed; not an error) +- `aohamiltonian/hamiltonians.h5` exists, file size > 1 MB +- `aohamiltonian/overlaps.h5` exists + +**(D) Pull aohamiltonian to local for downstream training (after all done)** + +Plan ~ a few GB total (DeepH-E3 graph builder consumes hamiltonians.h5 + overlaps.h5 + scf.in geometry). Can stay on cluster — DeepH-E3 v2 training also runs on Daint GH200 (lp18 account). + +## Compute estimate + +Per frame (216 at, ecut 80 Ry, k=3³ MP → ~4 irr k): +- SCF: ~25–35 min on 256 mc ranks +- pw2bgw: ~2 min +- HPRO: ~5–10 min on 1 GH200 + +Per frame (128 at, k=3³ MP → ~10 irr k): ~15 min SCF. + +Cluster compute: 308 frames × 30 min ≈ **155 node-h** (≈ 2.5k mc-CPU-h on 2-node sbatch). With 1 array job at concurrency 20: **~8 h wall**. At 50 concurrent: **~3 h wall**. + +## Validation gates (after dataset done, before declaring success) + +1. **Bands MAE:** DeepH-E3 v2 vs HPRO DFT, full 6×6×6 prim mesh on UC reference, MAE ≤ 5 meV +2. **ZPR:** sc=3 paper-lattice ZG (reuse `diamond_zg` workflow), within 5 meV (relax) or 1 meV (tight) of DFPT reference +3. **EPC FD vs DFPT:** q=Γ on 6×6×6 prim, ≤ 10 % per-mode at ik=1, 3 +4. **On-res Raman EL=5.633 eV:** HPRO_v2/PW32 = 0.95 ± 0.05 + +## Known constraints / caveats + +- `tprnfor=.true.` adds modest cost (~5%); kept for future NequIP forces training, not consumed in this folder +- `tstress=.true.` adds another modest cost; kept for stress-aware ZPR +- `nbnd=2*nat+80` empirically sufficient for HPRO Bogoliubov span; increase if HPRO log warns about empty-band residual +- Single-atom FD block uses **atom 0 only** for clean derivative reference; if needed, generalize later +- Strained blocks: lattice scaling applied to SC vectors (`sc_lat * (1+s)` iso, `F @ sc_lat` uniaxial); atomic positions still in fractional coords → stay on-lattice under strain +- DeepH-E3 cutoff 7.0 Å fits 216-at conv (side 10.7 Å) and 128-at prim (side 14.3 Å) safely (cell ≥ 2 × cutoff) + +## Decisions locked (do not change without re-running prepare.py) + +| Knob | Value | +|---|---| +| Lattice constant | 3.567 Å (DFT-PBE relaxed) | +| 216-at SC kind | conventional cubic 3×3×3 | +| 128-at SC kind | primitive 4×4×4 | +| Pseudo | C-PBE-NLCC.upf | +| ecut | 80 / 320 Ry | +| SC k-grid | 3×3×3 (both cells) | +| AO basis | SIESTA DZP | +| HPRO ecutwfn | 30 Ry | +| Random seed (base) | 42 | + +## Pending tasks for handoff agent + +1. Populate `pseudo/` on cluster (symlink to existing) and `aobasis/` (copy from existing) +2. Submit smoke-test array `--array=1-5` on Eiger; check outputs +3. If smoke test passes, submit full `--array=6-308` +4. Monitor; on failures retry single-frame jobs +5. Once dataset complete, hand back to user for DeepH-E3 v2 training planning diff --git a/releases/diamond_hpro_deeph_v2/data/zg_endpoints/README.md b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/README.md new file mode 100644 index 0000000000000000000000000000000000000000..e7218ce03dd3a1011f0126180be13111815183e8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_endpoints/README.md @@ -0,0 +1,22 @@ +# Diamond ZG endpoint/reference HPRO labels + +**Main feature:** Equilibrium and zero-point-renormalized ZG endpoint structures for sc3..sc8, used as the main ZPR reference and validation target. + +**Source cluster path:** `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg` + +**Frames copied into this release:** 12 + +## Contents + +Each frame directory contains HPRO/DeepH-compatible files where available: + +- `aohamiltonian/hamiltonians.h5` +- `aohamiltonian/overlaps.h5` +- QE/HPRO input files such as `scf.in`, `nscf.in`, `pw2bgw.in`, `calc.py` when present +- `meta.release.json` with source path and release metadata + +## Notes + +- Contains sc3..sc8, each with equil and ZG structures. +- Endpoint/reference data, not a broad random training distribution. +- Useful for ZPR gap probes, endpoint fine-tuning, and validating transfer across supercell sizes. diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a0/README.md b/releases/diamond_hpro_deeph_v2/data/zg_train_a0/README.md new file mode 100644 index 0000000000000000000000000000000000000000..040ab0ef377b200255a4d4d2308ba5f247b661fd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a0/README.md @@ -0,0 +1,22 @@ +# A0 original diamond ZG training set + +**Main feature:** Original 61-frame 3x3x3 primitive-cell diamond training set that gave the best pre-A6 baseline for ZPR. + +**Source cluster path:** `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/data` + +**Frames copied into this release:** 61 + +## Contents + +Each frame directory contains HPRO/DeepH-compatible files where available: + +- `aohamiltonian/hamiltonians.h5` +- `aohamiltonian/overlaps.h5` +- QE/HPRO input files such as `scf.in`, `nscf.in`, `pw2bgw.in`, `calc.py` when present +- `meta.release.json` with source path and release metadata + +## Notes + +- Contains equilibrium plus disp-01..disp-60. +- Baseline basin used later for endpoint fine-tuning. +- Important because larger same-objective datasets improved H-MSE but often worsened the ZPR observable. diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/README.md b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/README.md new file mode 100644 index 0000000000000000000000000000000000000000..050eb1a97e31a1538c660b2a6f49430e2e86d08e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/README.md @@ -0,0 +1,22 @@ +# A1 clean same-distribution random frames + +**Main feature:** Sixty additional random displacement frames, designed to test whether simply adding more similar frames improves ZPR. + +**Source cluster path:** `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data` + +**Frames copied into this release:** 60 + +## Contents + +Each frame directory contains HPRO/DeepH-compatible files where available: + +- `aohamiltonian/hamiltonians.h5` +- `aohamiltonian/overlaps.h5` +- QE/HPRO input files such as `scf.in`, `nscf.in`, `pw2bgw.in`, `calc.py` when present +- `meta.release.json` with source path and release metadata + +## Notes + +- Contains disp-061..disp-120. +- Lowered average Hamiltonian RMSE relative to A0, but worsened near-gap ZPR errors. +- Useful as a negative-control dataset for objective/observable mismatch. diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..0408520b550038303ef336ab3e7380ed470138ab --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 69, + "local_idx": 9, + "prefix": "diamond-zg-A1-069", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4d9fe246cbff3593d6e7adba40ede8c57b927a1b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-069", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-069" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..d17733e529083eb4ef5059d0aea72adba794f7db --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-069' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999914915492 0.998908444924 0.999856942816 + C 0.081950969272 0.083327204846 0.081358691706 + C 0.000372534643 0.999042058930 0.333507918677 + C 0.083959737456 0.084215315971 0.417296657318 + C 0.000314071121 0.997753039935 0.668097300037 + C 0.087055263423 0.081524371819 0.747660691850 + C 0.997843033069 0.336363454859 0.000744970193 + C 0.081306710434 0.417966208995 0.084105210784 + C 0.999326985351 0.333568018618 0.334328987609 + C 0.085613840079 0.418442550007 0.414488702246 + C 0.997634196563 0.331247355508 0.669296571629 + C 0.082447122362 0.415271284625 0.750760960542 + C 0.999138016424 0.665786824797 0.002124160464 + C 0.081631507770 0.752746248509 0.080995947354 + C 0.002774852329 0.666376751925 0.331877526645 + C 0.083827780686 0.747764739308 0.418664530188 + C 0.997475210440 0.667271919452 0.667259671613 + C 0.084524633436 0.752062469094 0.746138041222 + C 0.335930084231 0.001462146501 0.997453431648 + C 0.417332802194 0.086892651645 0.081710105446 + C 0.335682252702 0.999298422660 0.333346732083 + C 0.415889090771 0.083077193179 0.418153226211 + C 0.335240755198 0.002296572446 0.664229638631 + C 0.418385417539 0.083855231671 0.749466271043 + C 0.332029766477 0.333286950279 0.001331017160 + C 0.417997704324 0.415700684893 0.081749872564 + C 0.332609085453 0.329421712289 0.336541753693 + C 0.415931237143 0.416571712985 0.415383232360 + C 0.332589080157 0.336421882183 0.667993028899 + C 0.418292305741 0.413338007874 0.749837093542 + C 0.333386495894 0.666177065846 0.000104817979 + C 0.417306290588 0.747676355068 0.086094533164 + C 0.335081311366 0.662996945750 0.333202877319 + C 0.417697151915 0.749071181104 0.415530934583 + C 0.336295722574 0.665946224064 0.667988958254 + C 0.416207399161 0.751414301352 0.750373180880 + C 0.664203242774 0.000522510394 0.000058431958 + C 0.748384951537 0.085057316874 0.083948770584 + C 0.668386187604 0.000537858664 0.330513925642 + C 0.749032992618 0.082072131610 0.416467735725 + C 0.665434193145 0.002786579715 0.665335410330 + C 0.749941683986 0.082411239444 0.753586655528 + C 0.663853244544 0.334028539527 0.000271203337 + C 0.751572905602 0.415036642329 0.083471864311 + C 0.665529664509 0.333819653630 0.334689417008 + C 0.751262931966 0.416223465960 0.418197300023 + C 0.668702310976 0.331422876828 0.666929184587 + C 0.749944531324 0.418109756867 0.750840511993 + C 0.666780902712 0.666735852950 0.000681140519 + C 0.751118466339 0.749104688635 0.083217448241 + C 0.666312275207 0.666137818234 0.333391184004 + C 0.751457424027 0.749058093871 0.418786959916 + C 0.665724462862 0.664111842053 0.668649473232 + C 0.750700191845 0.749159353886 0.749170008094 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..943deeb72e6e0f1bd51fc54c8213680611400a68 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-069' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6f9e90cd49bac1a70452a386f309d1864431dbec --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-069' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999914915492 0.998908444924 0.999856942816 + C 0.081950969272 0.083327204846 0.081358691706 + C 0.000372534643 0.999042058930 0.333507918677 + C 0.083959737456 0.084215315971 0.417296657318 + C 0.000314071121 0.997753039935 0.668097300037 + C 0.087055263423 0.081524371819 0.747660691850 + C 0.997843033069 0.336363454859 0.000744970193 + C 0.081306710434 0.417966208995 0.084105210784 + C 0.999326985351 0.333568018618 0.334328987609 + C 0.085613840079 0.418442550007 0.414488702246 + C 0.997634196563 0.331247355508 0.669296571629 + C 0.082447122362 0.415271284625 0.750760960542 + C 0.999138016424 0.665786824797 0.002124160464 + C 0.081631507770 0.752746248509 0.080995947354 + C 0.002774852329 0.666376751925 0.331877526645 + C 0.083827780686 0.747764739308 0.418664530188 + C 0.997475210440 0.667271919452 0.667259671613 + C 0.084524633436 0.752062469094 0.746138041222 + C 0.335930084231 0.001462146501 0.997453431648 + C 0.417332802194 0.086892651645 0.081710105446 + C 0.335682252702 0.999298422660 0.333346732083 + C 0.415889090771 0.083077193179 0.418153226211 + C 0.335240755198 0.002296572446 0.664229638631 + C 0.418385417539 0.083855231671 0.749466271043 + C 0.332029766477 0.333286950279 0.001331017160 + C 0.417997704324 0.415700684893 0.081749872564 + C 0.332609085453 0.329421712289 0.336541753693 + C 0.415931237143 0.416571712985 0.415383232360 + C 0.332589080157 0.336421882183 0.667993028899 + C 0.418292305741 0.413338007874 0.749837093542 + C 0.333386495894 0.666177065846 0.000104817979 + C 0.417306290588 0.747676355068 0.086094533164 + C 0.335081311366 0.662996945750 0.333202877319 + C 0.417697151915 0.749071181104 0.415530934583 + C 0.336295722574 0.665946224064 0.667988958254 + C 0.416207399161 0.751414301352 0.750373180880 + C 0.664203242774 0.000522510394 0.000058431958 + C 0.748384951537 0.085057316874 0.083948770584 + C 0.668386187604 0.000537858664 0.330513925642 + C 0.749032992618 0.082072131610 0.416467735725 + C 0.665434193145 0.002786579715 0.665335410330 + C 0.749941683986 0.082411239444 0.753586655528 + C 0.663853244544 0.334028539527 0.000271203337 + C 0.751572905602 0.415036642329 0.083471864311 + C 0.665529664509 0.333819653630 0.334689417008 + C 0.751262931966 0.416223465960 0.418197300023 + C 0.668702310976 0.331422876828 0.666929184587 + C 0.749944531324 0.418109756867 0.750840511993 + C 0.666780902712 0.666735852950 0.000681140519 + C 0.751118466339 0.749104688635 0.083217448241 + C 0.666312275207 0.666137818234 0.333391184004 + C 0.751457424027 0.749058093871 0.418786959916 + C 0.665724462862 0.664111842053 0.668649473232 + C 0.750700191845 0.749159353886 0.749170008094 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..11643cb21d21fa866994785b4c27d067bb1e56ee --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-070' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000457134303 0.001626358583 0.997724547310 + C 0.084130684391 0.087283004262 0.080756023550 + C 0.005518946339 0.997722595288 0.330750458006 + C 0.082976973605 0.084743500460 0.418176893309 + C 0.999731140791 0.000201162874 0.666873912020 + C 0.082272239697 0.085284620989 0.749645958926 + C 0.999514654496 0.333091462783 0.002508170688 + C 0.084206238998 0.413861353855 0.085685591461 + C 0.999231266804 0.332897855659 0.334042821866 + C 0.085190266205 0.415247534258 0.416155708928 + C 0.999329322394 0.334706752514 0.665872967367 + C 0.082777297214 0.416576079037 0.748837398396 + C 0.000666846536 0.666486691818 0.998495219948 + C 0.080789444519 0.752211712355 0.081799091092 + C 0.002563764670 0.665139886020 0.334795034550 + C 0.082411814508 0.750198932949 0.416440679748 + C 0.000807529473 0.667533208588 0.663795674733 + C 0.083132772318 0.750333445990 0.750269954284 + C 0.335238566766 0.999307975438 0.998631845691 + C 0.418848870322 0.081565845885 0.082224214389 + C 0.332006973953 0.000404195061 0.332802261367 + C 0.418626755340 0.085710416232 0.414109128371 + C 0.334612865296 0.000564722723 0.665628611462 + C 0.414632142785 0.083046357897 0.751129775340 + C 0.333468967033 0.334652451205 0.998325815800 + C 0.417574615738 0.415603590560 0.084942602100 + C 0.333556778662 0.333690678610 0.332809943019 + C 0.415238440172 0.417534108251 0.414317850628 + C 0.337548007723 0.332678597011 0.667190298621 + C 0.416348345273 0.415863360786 0.750864408968 + C 0.331253617668 0.667521228279 0.999186692779 + C 0.417479073206 0.751400711546 0.082992172426 + C 0.334768520795 0.664253468022 0.333327964662 + C 0.417357908719 0.748955124143 0.417012616932 + C 0.333995394119 0.663474762749 0.667820603495 + C 0.417135250106 0.749975306107 0.750421168123 + C 0.666794594434 0.999595187523 0.999989280545 + C 0.749571744445 0.083801406215 0.084057356709 + C 0.664724830153 0.998778646842 0.335358207116 + C 0.750744097591 0.081370548496 0.416263767277 + C 0.665432650229 0.998455040465 0.668149653913 + C 0.749674873829 0.080391130963 0.751202692392 + C 0.667725590906 0.333004740221 0.999440100786 + C 0.749526171699 0.413665633442 0.084749575397 + C 0.669193683884 0.330616286778 0.334835639642 + C 0.749249480141 0.418534893727 0.416492353298 + C 0.665650525790 0.335140656066 0.665189532903 + C 0.756029343080 0.414573462754 0.750540577353 + C 0.668415951443 0.667541745928 0.996488309546 + C 0.752768963816 0.749578111595 0.083339350539 + C 0.663394293404 0.669885806269 0.332483136418 + C 0.748558462270 0.749630149267 0.419991091184 + C 0.668235147836 0.664089811930 0.667360035643 + C 0.752049371598 0.749970093312 0.747997553378 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..48b9fd3fd16c765183b07523994f6d3ad5e93661 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-070' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..105a07aae4ad4bc95b2a3b307117d1fb5a6867bc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-081", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-081" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..a76b46b35272881463dddcbcca06c4c9a810c652 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-081' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.995826415338 0.007204773575 0.011543047110 + C 0.084533980017 0.085256585800 0.083781661210 + C 0.992964968510 0.004407658923 0.334151930588 + C 0.069469780247 0.086979305722 0.419730751531 + C 0.994328895924 0.004084994883 0.668265335375 + C 0.083861893339 0.081201447025 0.749521121347 + C 0.002857993450 0.335324399251 0.998104282253 + C 0.091892461716 0.418168463797 0.080444652047 + C 0.000109309732 0.332527971701 0.329906246661 + C 0.089571634121 0.412542496540 0.419250990789 + C 0.995675499807 0.328903522064 0.664656617290 + C 0.092877556437 0.406397619763 0.752821163898 + C 0.009047530445 0.659615304975 0.000195929081 + C 0.088606705726 0.746796761264 0.082822571597 + C 0.993461559504 0.669653050814 0.338836984539 + C 0.089377909727 0.740501714509 0.416173618342 + C 0.002072828912 0.667627580201 0.666503199804 + C 0.083609659155 0.751935558014 0.748315891898 + C 0.336534670398 0.995666996090 0.003289352909 + C 0.419171420370 0.082122094698 0.085074378123 + C 0.330860696868 0.998201021827 0.337443859192 + C 0.419692744222 0.081518119983 0.410830807424 + C 0.330522379813 0.009730085266 0.658187436056 + C 0.411675311281 0.091240248321 0.748007032572 + C 0.336142909676 0.327953559490 0.999715928360 + C 0.411196535162 0.418452157501 0.085232801710 + C 0.331674168270 0.337726901677 0.333701996755 + C 0.416403193041 0.412576560937 0.421047919746 + C 0.328812141958 0.333349884290 0.662889192223 + C 0.421985619996 0.409893775039 0.752337684351 + C 0.334942147314 0.663703781570 0.002463104755 + C 0.407993309465 0.750903320459 0.085186187077 + C 0.331635637288 0.669979361619 0.341027475918 + C 0.415757885630 0.754960139219 0.415905209475 + C 0.336871470127 0.672915896569 0.664347610364 + C 0.414864857771 0.759843643002 0.748147062045 + C 0.668459842492 0.995931156548 0.997411989679 + C 0.754212980944 0.088940195692 0.087187489032 + C 0.660330409277 0.999290324381 0.336579879553 + C 0.755943236963 0.081554892195 0.414454289320 + C 0.666284172617 0.000686025693 0.670097318760 + C 0.745981610512 0.081406377667 0.753488818151 + C 0.666986837823 0.330568855208 0.996884315009 + C 0.748272682582 0.414930667166 0.087665772673 + C 0.664346380047 0.328325840807 0.335687343022 + C 0.754287198165 0.420999936742 0.409244136041 + C 0.672333649378 0.330747109472 0.662371112419 + C 0.752552746287 0.421228940142 0.741558506334 + C 0.669132010198 0.666067078083 0.997999715597 + C 0.749021415253 0.745381942967 0.087488876815 + C 0.667406169479 0.665566620878 0.339003855656 + C 0.744936904506 0.754316281311 0.420232450743 + C 0.668250961060 0.668434559046 0.664967861075 + C 0.751271075626 0.742772063280 0.757319130466 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..670026c82772eaeca54df93fd11fd8bab66a90a7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-081' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..34f89efcf149c86dc0e27b1c973393838a31b95a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-081' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.995826415338 0.007204773575 0.011543047110 + C 0.084533980017 0.085256585800 0.083781661210 + C 0.992964968510 0.004407658923 0.334151930588 + C 0.069469780247 0.086979305722 0.419730751531 + C 0.994328895924 0.004084994883 0.668265335375 + C 0.083861893339 0.081201447025 0.749521121347 + C 0.002857993450 0.335324399251 0.998104282253 + C 0.091892461716 0.418168463797 0.080444652047 + C 0.000109309732 0.332527971701 0.329906246661 + C 0.089571634121 0.412542496540 0.419250990789 + C 0.995675499807 0.328903522064 0.664656617290 + C 0.092877556437 0.406397619763 0.752821163898 + C 0.009047530445 0.659615304975 0.000195929081 + C 0.088606705726 0.746796761264 0.082822571597 + C 0.993461559504 0.669653050814 0.338836984539 + C 0.089377909727 0.740501714509 0.416173618342 + C 0.002072828912 0.667627580201 0.666503199804 + C 0.083609659155 0.751935558014 0.748315891898 + C 0.336534670398 0.995666996090 0.003289352909 + C 0.419171420370 0.082122094698 0.085074378123 + C 0.330860696868 0.998201021827 0.337443859192 + C 0.419692744222 0.081518119983 0.410830807424 + C 0.330522379813 0.009730085266 0.658187436056 + C 0.411675311281 0.091240248321 0.748007032572 + C 0.336142909676 0.327953559490 0.999715928360 + C 0.411196535162 0.418452157501 0.085232801710 + C 0.331674168270 0.337726901677 0.333701996755 + C 0.416403193041 0.412576560937 0.421047919746 + C 0.328812141958 0.333349884290 0.662889192223 + C 0.421985619996 0.409893775039 0.752337684351 + C 0.334942147314 0.663703781570 0.002463104755 + C 0.407993309465 0.750903320459 0.085186187077 + C 0.331635637288 0.669979361619 0.341027475918 + C 0.415757885630 0.754960139219 0.415905209475 + C 0.336871470127 0.672915896569 0.664347610364 + C 0.414864857771 0.759843643002 0.748147062045 + C 0.668459842492 0.995931156548 0.997411989679 + C 0.754212980944 0.088940195692 0.087187489032 + C 0.660330409277 0.999290324381 0.336579879553 + C 0.755943236963 0.081554892195 0.414454289320 + C 0.666284172617 0.000686025693 0.670097318760 + C 0.745981610512 0.081406377667 0.753488818151 + C 0.666986837823 0.330568855208 0.996884315009 + C 0.748272682582 0.414930667166 0.087665772673 + C 0.664346380047 0.328325840807 0.335687343022 + C 0.754287198165 0.420999936742 0.409244136041 + C 0.672333649378 0.330747109472 0.662371112419 + C 0.752552746287 0.421228940142 0.741558506334 + C 0.669132010198 0.666067078083 0.997999715597 + C 0.749021415253 0.745381942967 0.087488876815 + C 0.667406169479 0.665566620878 0.339003855656 + C 0.744936904506 0.754316281311 0.420232450743 + C 0.668250961060 0.668434559046 0.664967861075 + C 0.751271075626 0.742772063280 0.757319130466 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..cc2fa11bc612adfe16da7d9529be219c9ad7854d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 84, + "local_idx": 24, + "prefix": "diamond-zg-A1-084", + "amplitude_ang": 0.03, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3b8c52044c7042c9d262c70f4b6d528b3e967f16 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-084", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-084" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..b386852f213575a46798cc1b1486855739e624b3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-084' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006435473383 0.993446533547 0.004559433991 + C 0.086824853497 0.079097137148 0.084773997123 + C 0.999064065948 0.004513340991 0.323667420140 + C 0.087142086807 0.090539311264 0.403442451519 + C 0.006656461155 0.007524644672 0.659989474527 + C 0.076610326207 0.077745647192 0.764850981503 + C 0.002631886763 0.326497365961 0.005485793265 + C 0.085480582184 0.410950286677 0.087640716774 + C 0.011653862819 0.327644210261 0.326863372278 + C 0.083497826698 0.424494690044 0.414641602388 + C 0.004558871516 0.333005370013 0.666004327133 + C 0.079309527413 0.420758437862 0.753730526635 + C 0.004146415232 0.667683942370 0.998185417303 + C 0.089660094891 0.751707401793 0.075610766816 + C 0.003885071108 0.661010519423 0.335217672702 + C 0.092584363040 0.748237470949 0.413986926413 + C 0.006141184596 0.664582471431 0.669661153318 + C 0.083306791175 0.756562145462 0.748753118567 + C 0.336547567631 0.002975053713 0.999385117176 + C 0.415315622173 0.077313398188 0.094111896423 + C 0.331971888919 0.002983227684 0.328967656168 + C 0.412998588464 0.076628798759 0.412461569518 + C 0.340596961415 0.992305185347 0.661531901970 + C 0.419081497311 0.074986830014 0.749746011317 + C 0.336463985147 0.333442640566 0.997366031060 + C 0.407483526423 0.426935595489 0.080219250760 + C 0.330391109486 0.327745934202 0.339943879740 + C 0.422404780128 0.412406510229 0.420411825266 + C 0.327239573897 0.336672804676 0.666432224827 + C 0.414205167424 0.408937318512 0.754415653755 + C 0.328539942897 0.667757940545 0.998129703769 + C 0.415369915242 0.749137623899 0.081394692739 + C 0.334144927686 0.673278023939 0.330571176573 + C 0.421609420501 0.741383637941 0.425254060478 + C 0.333052531387 0.663289437448 0.671592416835 + C 0.409910294836 0.751941193483 0.756185790301 + C 0.668173630903 0.998666443228 0.001742497496 + C 0.750986794921 0.077749525167 0.086985339653 + C 0.664824977678 0.995739128878 0.337459179320 + C 0.758275426220 0.086335540500 0.415684300124 + C 0.670446462735 0.994900986637 0.669404009176 + C 0.746976602523 0.085727539290 0.748831116757 + C 0.660131709144 0.338888539087 0.003725457283 + C 0.757558021476 0.412486232637 0.076445705149 + C 0.670499406379 0.329656596882 0.339371359618 + C 0.744527287422 0.417102369436 0.416596647016 + C 0.667438383083 0.331068229446 0.672446583691 + C 0.754445338316 0.417506749772 0.745425390361 + C 0.668415193066 0.668849053902 0.994478412627 + C 0.749672384412 0.752034913204 0.086430809427 + C 0.671732774472 0.664993802065 0.334415043556 + C 0.759112555179 0.749914209638 0.412283326591 + C 0.667747233237 0.667868564664 0.662057205268 + C 0.748692374292 0.756380063246 0.748748144750 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d13ad13d9c79efaa6f67a24a7a5dd08921c4f914 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-084' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..aeb17b560769285f7eddb2906f83204ceb34f83b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-084' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006435473383 0.993446533547 0.004559433991 + C 0.086824853497 0.079097137148 0.084773997123 + C 0.999064065948 0.004513340991 0.323667420140 + C 0.087142086807 0.090539311264 0.403442451519 + C 0.006656461155 0.007524644672 0.659989474527 + C 0.076610326207 0.077745647192 0.764850981503 + C 0.002631886763 0.326497365961 0.005485793265 + C 0.085480582184 0.410950286677 0.087640716774 + C 0.011653862819 0.327644210261 0.326863372278 + C 0.083497826698 0.424494690044 0.414641602388 + C 0.004558871516 0.333005370013 0.666004327133 + C 0.079309527413 0.420758437862 0.753730526635 + C 0.004146415232 0.667683942370 0.998185417303 + C 0.089660094891 0.751707401793 0.075610766816 + C 0.003885071108 0.661010519423 0.335217672702 + C 0.092584363040 0.748237470949 0.413986926413 + C 0.006141184596 0.664582471431 0.669661153318 + C 0.083306791175 0.756562145462 0.748753118567 + C 0.336547567631 0.002975053713 0.999385117176 + C 0.415315622173 0.077313398188 0.094111896423 + C 0.331971888919 0.002983227684 0.328967656168 + C 0.412998588464 0.076628798759 0.412461569518 + C 0.340596961415 0.992305185347 0.661531901970 + C 0.419081497311 0.074986830014 0.749746011317 + C 0.336463985147 0.333442640566 0.997366031060 + C 0.407483526423 0.426935595489 0.080219250760 + C 0.330391109486 0.327745934202 0.339943879740 + C 0.422404780128 0.412406510229 0.420411825266 + C 0.327239573897 0.336672804676 0.666432224827 + C 0.414205167424 0.408937318512 0.754415653755 + C 0.328539942897 0.667757940545 0.998129703769 + C 0.415369915242 0.749137623899 0.081394692739 + C 0.334144927686 0.673278023939 0.330571176573 + C 0.421609420501 0.741383637941 0.425254060478 + C 0.333052531387 0.663289437448 0.671592416835 + C 0.409910294836 0.751941193483 0.756185790301 + C 0.668173630903 0.998666443228 0.001742497496 + C 0.750986794921 0.077749525167 0.086985339653 + C 0.664824977678 0.995739128878 0.337459179320 + C 0.758275426220 0.086335540500 0.415684300124 + C 0.670446462735 0.994900986637 0.669404009176 + C 0.746976602523 0.085727539290 0.748831116757 + C 0.660131709144 0.338888539087 0.003725457283 + C 0.757558021476 0.412486232637 0.076445705149 + C 0.670499406379 0.329656596882 0.339371359618 + C 0.744527287422 0.417102369436 0.416596647016 + C 0.667438383083 0.331068229446 0.672446583691 + C 0.754445338316 0.417506749772 0.745425390361 + C 0.668415193066 0.668849053902 0.994478412627 + C 0.749672384412 0.752034913204 0.086430809427 + C 0.671732774472 0.664993802065 0.334415043556 + C 0.759112555179 0.749914209638 0.412283326591 + C 0.667747233237 0.667868564664 0.662057205268 + C 0.748692374292 0.756380063246 0.748748144750 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..caa1fe1d2337f01df6642da0f321b25938b07491 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 86, + "local_idx": 26, + "prefix": "diamond-zg-A1-086", + "amplitude_ang": 0.03, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..76247c070db4e41455b5477285cc9c5646f36dbf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-086", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-086" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..3e5e604494355bfeaca2cdfa16a783a4e9174a0a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-086' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998160683080 0.995493391328 0.997576639822 + C 0.081430340834 0.088389978351 0.079385554027 + C 0.990530567184 0.007890797795 0.334253428892 + C 0.083868511802 0.087659023761 0.418944684997 + C 0.000207679726 0.995882331842 0.667005185254 + C 0.078566776101 0.087243513001 0.747207271573 + C 0.011227808278 0.331277712165 0.993387394678 + C 0.088858395389 0.419991105340 0.072725024046 + C 0.002040320869 0.334221107578 0.329643462997 + C 0.083255170584 0.419022155378 0.414780492955 + C 0.999216468429 0.334841841604 0.663105521692 + C 0.080684324776 0.420611719407 0.752554310303 + C 0.006556304381 0.664849960697 0.000007810747 + C 0.088528994302 0.748289999700 0.081214766882 + C 0.001529252855 0.661039956055 0.335468770761 + C 0.089787510682 0.748928624617 0.408081439437 + C 0.994174715762 0.662365888745 0.676505112612 + C 0.078663497209 0.754274526372 0.753452750910 + C 0.338971118983 0.996091984671 0.998574494598 + C 0.410344827200 0.085851701556 0.079728617413 + C 0.335617821676 0.994812568112 0.332738895885 + C 0.423616751638 0.074583995220 0.417496295352 + C 0.340047826704 0.995738262487 0.658325907289 + C 0.417379219441 0.076742136616 0.752240475219 + C 0.339174905085 0.330556411057 0.995427048470 + C 0.416501117466 0.423096358660 0.082599833199 + C 0.330852755374 0.339094427007 0.332757404114 + C 0.412618324677 0.417919633560 0.422490086501 + C 0.326213094924 0.337700651266 0.669523770199 + C 0.428448022127 0.416298102776 0.740646876587 + C 0.334535732905 0.661732472632 0.998294811144 + C 0.419112910721 0.751169870940 0.081401152523 + C 0.331531497583 0.671947842554 0.335482982785 + C 0.414444437186 0.748626437541 0.428609217243 + C 0.327627477952 0.678384410378 0.658442379150 + C 0.414630625627 0.744814310306 0.757266209170 + C 0.672588959180 0.006014919343 0.989853399858 + C 0.751683871745 0.085900869039 0.089525128835 + C 0.668155520538 0.002436880028 0.333634590495 + C 0.752361989265 0.080790784129 0.412743501054 + C 0.666613350021 0.000348371340 0.668866449198 + C 0.747383403293 0.080073873497 0.764995000451 + C 0.666108306203 0.328272082419 0.000626090076 + C 0.752188243650 0.427200502519 0.076313649119 + C 0.666039882941 0.338124758659 0.330894243692 + C 0.749030884029 0.417488870352 0.418097878185 + C 0.664650713200 0.327367140528 0.674350792594 + C 0.760563246645 0.416233111116 0.748071288219 + C 0.656856186351 0.665982845652 0.005265683104 + C 0.755846645172 0.738587066144 0.083372031665 + C 0.657226942966 0.672501950339 0.337534121876 + C 0.750482149049 0.754934383469 0.413283997261 + C 0.664854505811 0.665075136529 0.672739229074 + C 0.746373344394 0.756969126969 0.746678854033 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b54d968edad0134110e7a70d5d81b13adfc13943 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-086' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fd1498ea4268547cc7969f05196046e959be39bc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-086' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998160683080 0.995493391328 0.997576639822 + C 0.081430340834 0.088389978351 0.079385554027 + C 0.990530567184 0.007890797795 0.334253428892 + C 0.083868511802 0.087659023761 0.418944684997 + C 0.000207679726 0.995882331842 0.667005185254 + C 0.078566776101 0.087243513001 0.747207271573 + C 0.011227808278 0.331277712165 0.993387394678 + C 0.088858395389 0.419991105340 0.072725024046 + C 0.002040320869 0.334221107578 0.329643462997 + C 0.083255170584 0.419022155378 0.414780492955 + C 0.999216468429 0.334841841604 0.663105521692 + C 0.080684324776 0.420611719407 0.752554310303 + C 0.006556304381 0.664849960697 0.000007810747 + C 0.088528994302 0.748289999700 0.081214766882 + C 0.001529252855 0.661039956055 0.335468770761 + C 0.089787510682 0.748928624617 0.408081439437 + C 0.994174715762 0.662365888745 0.676505112612 + C 0.078663497209 0.754274526372 0.753452750910 + C 0.338971118983 0.996091984671 0.998574494598 + C 0.410344827200 0.085851701556 0.079728617413 + C 0.335617821676 0.994812568112 0.332738895885 + C 0.423616751638 0.074583995220 0.417496295352 + C 0.340047826704 0.995738262487 0.658325907289 + C 0.417379219441 0.076742136616 0.752240475219 + C 0.339174905085 0.330556411057 0.995427048470 + C 0.416501117466 0.423096358660 0.082599833199 + C 0.330852755374 0.339094427007 0.332757404114 + C 0.412618324677 0.417919633560 0.422490086501 + C 0.326213094924 0.337700651266 0.669523770199 + C 0.428448022127 0.416298102776 0.740646876587 + C 0.334535732905 0.661732472632 0.998294811144 + C 0.419112910721 0.751169870940 0.081401152523 + C 0.331531497583 0.671947842554 0.335482982785 + C 0.414444437186 0.748626437541 0.428609217243 + C 0.327627477952 0.678384410378 0.658442379150 + C 0.414630625627 0.744814310306 0.757266209170 + C 0.672588959180 0.006014919343 0.989853399858 + C 0.751683871745 0.085900869039 0.089525128835 + C 0.668155520538 0.002436880028 0.333634590495 + C 0.752361989265 0.080790784129 0.412743501054 + C 0.666613350021 0.000348371340 0.668866449198 + C 0.747383403293 0.080073873497 0.764995000451 + C 0.666108306203 0.328272082419 0.000626090076 + C 0.752188243650 0.427200502519 0.076313649119 + C 0.666039882941 0.338124758659 0.330894243692 + C 0.749030884029 0.417488870352 0.418097878185 + C 0.664650713200 0.327367140528 0.674350792594 + C 0.760563246645 0.416233111116 0.748071288219 + C 0.656856186351 0.665982845652 0.005265683104 + C 0.755846645172 0.738587066144 0.083372031665 + C 0.657226942966 0.672501950339 0.337534121876 + C 0.750482149049 0.754934383469 0.413283997261 + C 0.664854505811 0.665075136529 0.672739229074 + C 0.746373344394 0.756969126969 0.746678854033 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..7887504f4c746e1c6f4ed5792a504cedeca8eaea --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 88, + "local_idx": 28, + "prefix": "diamond-zg-A1-088", + "amplitude_ang": 0.03, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..857d6d0b592adfd2714320721cacaf650b6a9a6f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-088", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-088" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..23579ac7a1703d39e2d7e63f5cddb9fa17d75cb9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-088' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001908698191 0.998727089662 0.002975587213 + C 0.081481551945 0.087503373362 0.083679360960 + C 0.996000623329 0.998336570347 0.340557401449 + C 0.079614733051 0.084612479460 0.418456090431 + C 0.995556337914 0.011102762127 0.665251806564 + C 0.084625947661 0.076762806824 0.751238412004 + C 0.001679386972 0.340986414263 0.998798517115 + C 0.070469166833 0.426765089537 0.083939198841 + C 0.995502224742 0.332845615847 0.337757195995 + C 0.084812990060 0.418544586369 0.413273536205 + C 0.005601913654 0.329155075994 0.666652158214 + C 0.085547519332 0.422499243760 0.754629381059 + C 0.993494069435 0.669478284889 0.001133476415 + C 0.078779586574 0.749479880274 0.082178073683 + C 0.007194166015 0.660382054638 0.330679769039 + C 0.076622357877 0.750884150305 0.422754874090 + C 0.008282026091 0.657312333873 0.666410390952 + C 0.083474450671 0.754744070885 0.748172693065 + C 0.335321547138 0.000985013559 0.999530129463 + C 0.416903127455 0.081781268561 0.082045667526 + C 0.328604072389 0.007660984422 0.323551470316 + C 0.421692871992 0.083640420612 0.416160293931 + C 0.337010152814 0.987652964308 0.666487267187 + C 0.409743019655 0.076763918862 0.757814452710 + C 0.329097774494 0.341152716757 0.003170704878 + C 0.416429891259 0.416547088144 0.081882754298 + C 0.330129788739 0.335465781650 0.339145163125 + C 0.413511910347 0.413756634533 0.425575120661 + C 0.337454964392 0.329020258062 0.668597910227 + C 0.419732500035 0.411749234109 0.748298585529 + C 0.335692674341 0.672355536873 0.996439374364 + C 0.405499763596 0.759437268149 0.089739310070 + C 0.332165604365 0.669785490667 0.335263228451 + C 0.414472959389 0.752453358357 0.416344719378 + C 0.333570150859 0.668212988107 0.668585199023 + C 0.405348936868 0.752082495420 0.749593546134 + C 0.666329355127 0.996210113197 0.001230289962 + C 0.753770453059 0.081991221065 0.083935314547 + C 0.659309474715 0.003687679182 0.340362912402 + C 0.743608213216 0.081663127566 0.424467774918 + C 0.665624111585 0.004068569821 0.667999683104 + C 0.751105130860 0.090691373852 0.748195096755 + C 0.663543432149 0.335023844659 0.995723651016 + C 0.748079647050 0.421228617802 0.078925270411 + C 0.664780072250 0.333609440276 0.331268368311 + C 0.756209950496 0.412248169039 0.415743721037 + C 0.667035623505 0.327125956555 0.676549234525 + C 0.751627813424 0.420698905092 0.754028976248 + C 0.666342463525 0.676024839066 0.992840733141 + C 0.756462266657 0.751070089693 0.085333868635 + C 0.672987178526 0.659109591599 0.331370572241 + C 0.754128904603 0.751052843174 0.410095524189 + C 0.661931932162 0.666431641630 0.674254580119 + C 0.756610597501 0.748168088771 0.740343674883 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d44c1013a44567fda0a56d3bfad0368d857c0cb7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-088' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6e34e83ba6b707cb657ac25419fcc6e65c89fa32 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-088' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001908698191 0.998727089662 0.002975587213 + C 0.081481551945 0.087503373362 0.083679360960 + C 0.996000623329 0.998336570347 0.340557401449 + C 0.079614733051 0.084612479460 0.418456090431 + C 0.995556337914 0.011102762127 0.665251806564 + C 0.084625947661 0.076762806824 0.751238412004 + C 0.001679386972 0.340986414263 0.998798517115 + C 0.070469166833 0.426765089537 0.083939198841 + C 0.995502224742 0.332845615847 0.337757195995 + C 0.084812990060 0.418544586369 0.413273536205 + C 0.005601913654 0.329155075994 0.666652158214 + C 0.085547519332 0.422499243760 0.754629381059 + C 0.993494069435 0.669478284889 0.001133476415 + C 0.078779586574 0.749479880274 0.082178073683 + C 0.007194166015 0.660382054638 0.330679769039 + C 0.076622357877 0.750884150305 0.422754874090 + C 0.008282026091 0.657312333873 0.666410390952 + C 0.083474450671 0.754744070885 0.748172693065 + C 0.335321547138 0.000985013559 0.999530129463 + C 0.416903127455 0.081781268561 0.082045667526 + C 0.328604072389 0.007660984422 0.323551470316 + C 0.421692871992 0.083640420612 0.416160293931 + C 0.337010152814 0.987652964308 0.666487267187 + C 0.409743019655 0.076763918862 0.757814452710 + C 0.329097774494 0.341152716757 0.003170704878 + C 0.416429891259 0.416547088144 0.081882754298 + C 0.330129788739 0.335465781650 0.339145163125 + C 0.413511910347 0.413756634533 0.425575120661 + C 0.337454964392 0.329020258062 0.668597910227 + C 0.419732500035 0.411749234109 0.748298585529 + C 0.335692674341 0.672355536873 0.996439374364 + C 0.405499763596 0.759437268149 0.089739310070 + C 0.332165604365 0.669785490667 0.335263228451 + C 0.414472959389 0.752453358357 0.416344719378 + C 0.333570150859 0.668212988107 0.668585199023 + C 0.405348936868 0.752082495420 0.749593546134 + C 0.666329355127 0.996210113197 0.001230289962 + C 0.753770453059 0.081991221065 0.083935314547 + C 0.659309474715 0.003687679182 0.340362912402 + C 0.743608213216 0.081663127566 0.424467774918 + C 0.665624111585 0.004068569821 0.667999683104 + C 0.751105130860 0.090691373852 0.748195096755 + C 0.663543432149 0.335023844659 0.995723651016 + C 0.748079647050 0.421228617802 0.078925270411 + C 0.664780072250 0.333609440276 0.331268368311 + C 0.756209950496 0.412248169039 0.415743721037 + C 0.667035623505 0.327125956555 0.676549234525 + C 0.751627813424 0.420698905092 0.754028976248 + C 0.666342463525 0.676024839066 0.992840733141 + C 0.756462266657 0.751070089693 0.085333868635 + C 0.672987178526 0.659109591599 0.331370572241 + C 0.754128904603 0.751052843174 0.410095524189 + C 0.661931932162 0.666431641630 0.674254580119 + C 0.756610597501 0.748168088771 0.740343674883 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..ca84e916fe640b3d17dd0eda5bbd3d0b751465b1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 101, + "local_idx": 41, + "prefix": "diamond-zg-A1-101", + "amplitude_ang": 0.08, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..17222647266620d7559c834b028128d5262eddac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-101", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-101" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..e4efebe7a653348ead747e834c0a70ca7331c8e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-101' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.989529115799 0.018409250955 0.995345329904 + C 0.066308301600 0.073541768896 0.112493554512 + C 0.030762619601 0.990324486601 0.307241869832 + C 0.093317935072 0.071887876807 0.429642526327 + C 0.008068055870 0.006892574920 0.672818328767 + C 0.084450773133 0.087294750262 0.751199556282 + C 0.001495879141 0.338488172830 0.015493704870 + C 0.099614214487 0.396375538089 0.066391199534 + C 0.011214463638 0.324659874460 0.333826128672 + C 0.078447772262 0.425465352656 0.408093631770 + C 0.014586025876 0.350006201509 0.655836551137 + C 0.056039906896 0.425856576187 0.747696818775 + C 0.993632177480 0.660310216177 0.004110938465 + C 0.089622871482 0.743606264855 0.069518850998 + C 0.011259397076 0.666172627285 0.334560431196 + C 0.091567047182 0.765020930502 0.400622374499 + C 0.985913160620 0.686273342498 0.670175018740 + C 0.092719928455 0.749003269688 0.743951349533 + C 0.332683516064 0.988657358113 0.012274204750 + C 0.419949514008 0.102604596005 0.079505461047 + C 0.333801056119 0.004045892796 0.337976025596 + C 0.405670065092 0.078210821474 0.426831208464 + C 0.351075124713 0.966368490190 0.672674044773 + C 0.407182029225 0.090925273915 0.752611898407 + C 0.346760366737 0.312503004469 0.988209664149 + C 0.408810369856 0.434726154411 0.070742096109 + C 0.332747939580 0.355620817208 0.342150768255 + C 0.418081089984 0.411356964014 0.413673387457 + C 0.360282386447 0.305181808893 0.678906441494 + C 0.434060038594 0.413500800171 0.750974557449 + C 0.337072700797 0.681462056329 0.993400341918 + C 0.409967318611 0.745314738873 0.092977085058 + C 0.327771946071 0.672472932909 0.341025202458 + C 0.392974195424 0.770992833634 0.424330533573 + C 0.362522266538 0.665225454866 0.652979263875 + C 0.438923007445 0.749935295933 0.750389587365 + C 0.666955860887 0.992912171153 0.007557556385 + C 0.756945026568 0.074104999768 0.080510144331 + C 0.663194637604 0.997723091259 0.348443518595 + C 0.740613801476 0.111925026033 0.402523362533 + C 0.653408165503 0.022921566006 0.660269818888 + C 0.754056407867 0.069551849620 0.749615103796 + C 0.661515622891 0.354248431002 0.000731040127 + C 0.762440828465 0.413444207389 0.089669806416 + C 0.678770580487 0.315519733092 0.322176092902 + C 0.741627916266 0.411113087801 0.430350962805 + C 0.646850136286 0.325528354194 0.705563337059 + C 0.756343668232 0.404475039317 0.748521509307 + C 0.671890061008 0.675048403389 0.992808428995 + C 0.744291821091 0.732663600000 0.087855641240 + C 0.687466439787 0.675882123532 0.317926843092 + C 0.741608888563 0.761877650663 0.422566299654 + C 0.684997550104 0.658069683745 0.665265488695 + C 0.746689150395 0.765050875234 0.755331602901 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..06ad0a8a154ecac10b4da4d8faf58144439b0b97 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-101' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..735967ccd3e83de7a80d3379377507bf3b2e063c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-101' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.989529115799 0.018409250955 0.995345329904 + C 0.066308301600 0.073541768896 0.112493554512 + C 0.030762619601 0.990324486601 0.307241869832 + C 0.093317935072 0.071887876807 0.429642526327 + C 0.008068055870 0.006892574920 0.672818328767 + C 0.084450773133 0.087294750262 0.751199556282 + C 0.001495879141 0.338488172830 0.015493704870 + C 0.099614214487 0.396375538089 0.066391199534 + C 0.011214463638 0.324659874460 0.333826128672 + C 0.078447772262 0.425465352656 0.408093631770 + C 0.014586025876 0.350006201509 0.655836551137 + C 0.056039906896 0.425856576187 0.747696818775 + C 0.993632177480 0.660310216177 0.004110938465 + C 0.089622871482 0.743606264855 0.069518850998 + C 0.011259397076 0.666172627285 0.334560431196 + C 0.091567047182 0.765020930502 0.400622374499 + C 0.985913160620 0.686273342498 0.670175018740 + C 0.092719928455 0.749003269688 0.743951349533 + C 0.332683516064 0.988657358113 0.012274204750 + C 0.419949514008 0.102604596005 0.079505461047 + C 0.333801056119 0.004045892796 0.337976025596 + C 0.405670065092 0.078210821474 0.426831208464 + C 0.351075124713 0.966368490190 0.672674044773 + C 0.407182029225 0.090925273915 0.752611898407 + C 0.346760366737 0.312503004469 0.988209664149 + C 0.408810369856 0.434726154411 0.070742096109 + C 0.332747939580 0.355620817208 0.342150768255 + C 0.418081089984 0.411356964014 0.413673387457 + C 0.360282386447 0.305181808893 0.678906441494 + C 0.434060038594 0.413500800171 0.750974557449 + C 0.337072700797 0.681462056329 0.993400341918 + C 0.409967318611 0.745314738873 0.092977085058 + C 0.327771946071 0.672472932909 0.341025202458 + C 0.392974195424 0.770992833634 0.424330533573 + C 0.362522266538 0.665225454866 0.652979263875 + C 0.438923007445 0.749935295933 0.750389587365 + C 0.666955860887 0.992912171153 0.007557556385 + C 0.756945026568 0.074104999768 0.080510144331 + C 0.663194637604 0.997723091259 0.348443518595 + C 0.740613801476 0.111925026033 0.402523362533 + C 0.653408165503 0.022921566006 0.660269818888 + C 0.754056407867 0.069551849620 0.749615103796 + C 0.661515622891 0.354248431002 0.000731040127 + C 0.762440828465 0.413444207389 0.089669806416 + C 0.678770580487 0.315519733092 0.322176092902 + C 0.741627916266 0.411113087801 0.430350962805 + C 0.646850136286 0.325528354194 0.705563337059 + C 0.756343668232 0.404475039317 0.748521509307 + C 0.671890061008 0.675048403389 0.992808428995 + C 0.744291821091 0.732663600000 0.087855641240 + C 0.687466439787 0.675882123532 0.317926843092 + C 0.741608888563 0.761877650663 0.422566299654 + C 0.684997550104 0.658069683745 0.665265488695 + C 0.746689150395 0.765050875234 0.755331602901 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..157317771f1a04c5270dee76d4bc527c566da324 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 107, + "local_idx": 47, + "prefix": "diamond-zg-A1-107", + "amplitude_ang": 0.08, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8026ae86972c0786ddbbb9a3558cde0c14f73da0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-107", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-107" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..0ebdc0f460b7d70e1801bb19f3752fb617333bcb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-107' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.022696820460 0.988000147288 0.007854396880 + C 0.064173116463 0.087745598226 0.092996137113 + C 0.011322826779 0.995047200161 0.308146213624 + C 0.073194347965 0.106493284904 0.403775588268 + C 0.020660350008 0.987243843588 0.658165250605 + C 0.073039787218 0.096994524351 0.741972548127 + C 0.010037445518 0.335534412100 0.007687623346 + C 0.090424607888 0.427066185826 0.085737959338 + C 0.003230163590 0.325607259857 0.324178812532 + C 0.078465053721 0.419529099643 0.415137508326 + C 0.996177439453 0.316236888049 0.661337847832 + C 0.077952606279 0.437768358605 0.731342378149 + C 0.990551775347 0.662649695609 0.006794163826 + C 0.066412390620 0.773965473005 0.070155475781 + C 0.997184401774 0.653132342651 0.334970499786 + C 0.076757962868 0.719659398893 0.436014862692 + C 0.005380395213 0.644742508805 0.674867397368 + C 0.082238107025 0.737059455208 0.762405187671 + C 0.308856934189 0.996087471841 0.014279116222 + C 0.434965100013 0.080329970114 0.089250729528 + C 0.306615759815 0.994337022827 0.373800579832 + C 0.433773101224 0.080151056689 0.395356751400 + C 0.320078984167 0.988362177209 0.691588657320 + C 0.404384862037 0.057463373749 0.764311762941 + C 0.320152712051 0.344006964997 0.998156838340 + C 0.421638672683 0.417192567776 0.084136907499 + C 0.332955198759 0.338526879849 0.353959040689 + C 0.412317415151 0.421708338813 0.408422956536 + C 0.348072323762 0.332556053127 0.669698101692 + C 0.425469930486 0.428516394835 0.746271276849 + C 0.345677706942 0.676494746844 0.006253006264 + C 0.424457736200 0.752886832954 0.077104147008 + C 0.331985732749 0.685376330376 0.322405657918 + C 0.409464293875 0.745000148826 0.424448375129 + C 0.342950489975 0.667789448399 0.682898826635 + C 0.404679276970 0.763338936355 0.759535498746 + C 0.664960299517 0.998812899851 0.018729104773 + C 0.731445266578 0.092523053126 0.076486549276 + C 0.647214253569 0.020968896159 0.304455893059 + C 0.759714059712 0.074329717410 0.426752512488 + C 0.644612716934 0.027814488216 0.644992393828 + C 0.764810810765 0.071217375969 0.740764496850 + C 0.675207673037 0.327792306571 0.982518229891 + C 0.751111740917 0.405908837013 0.098503754550 + C 0.658674484032 0.324293004794 0.340398136934 + C 0.756804986735 0.435515483446 0.411034342870 + C 0.679119300755 0.303316579880 0.663557983555 + C 0.750098230812 0.414573401546 0.760904232517 + C 0.665773376721 0.659507227538 0.006489688827 + C 0.755499779749 0.751788617320 0.074684543715 + C 0.653795896872 0.659320111467 0.330578290363 + C 0.755571084275 0.763673978186 0.405469603186 + C 0.663067742622 0.671506083770 0.651533322799 + C 0.735057307318 0.754244604583 0.750582380441 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ff0651ca456e981d38ab98ff8dd40839d6078e86 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-107' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fee8ef0fe1645667c904d5615b5fbeb31f37313f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-107' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.022696820460 0.988000147288 0.007854396880 + C 0.064173116463 0.087745598226 0.092996137113 + C 0.011322826779 0.995047200161 0.308146213624 + C 0.073194347965 0.106493284904 0.403775588268 + C 0.020660350008 0.987243843588 0.658165250605 + C 0.073039787218 0.096994524351 0.741972548127 + C 0.010037445518 0.335534412100 0.007687623346 + C 0.090424607888 0.427066185826 0.085737959338 + C 0.003230163590 0.325607259857 0.324178812532 + C 0.078465053721 0.419529099643 0.415137508326 + C 0.996177439453 0.316236888049 0.661337847832 + C 0.077952606279 0.437768358605 0.731342378149 + C 0.990551775347 0.662649695609 0.006794163826 + C 0.066412390620 0.773965473005 0.070155475781 + C 0.997184401774 0.653132342651 0.334970499786 + C 0.076757962868 0.719659398893 0.436014862692 + C 0.005380395213 0.644742508805 0.674867397368 + C 0.082238107025 0.737059455208 0.762405187671 + C 0.308856934189 0.996087471841 0.014279116222 + C 0.434965100013 0.080329970114 0.089250729528 + C 0.306615759815 0.994337022827 0.373800579832 + C 0.433773101224 0.080151056689 0.395356751400 + C 0.320078984167 0.988362177209 0.691588657320 + C 0.404384862037 0.057463373749 0.764311762941 + C 0.320152712051 0.344006964997 0.998156838340 + C 0.421638672683 0.417192567776 0.084136907499 + C 0.332955198759 0.338526879849 0.353959040689 + C 0.412317415151 0.421708338813 0.408422956536 + C 0.348072323762 0.332556053127 0.669698101692 + C 0.425469930486 0.428516394835 0.746271276849 + C 0.345677706942 0.676494746844 0.006253006264 + C 0.424457736200 0.752886832954 0.077104147008 + C 0.331985732749 0.685376330376 0.322405657918 + C 0.409464293875 0.745000148826 0.424448375129 + C 0.342950489975 0.667789448399 0.682898826635 + C 0.404679276970 0.763338936355 0.759535498746 + C 0.664960299517 0.998812899851 0.018729104773 + C 0.731445266578 0.092523053126 0.076486549276 + C 0.647214253569 0.020968896159 0.304455893059 + C 0.759714059712 0.074329717410 0.426752512488 + C 0.644612716934 0.027814488216 0.644992393828 + C 0.764810810765 0.071217375969 0.740764496850 + C 0.675207673037 0.327792306571 0.982518229891 + C 0.751111740917 0.405908837013 0.098503754550 + C 0.658674484032 0.324293004794 0.340398136934 + C 0.756804986735 0.435515483446 0.411034342870 + C 0.679119300755 0.303316579880 0.663557983555 + C 0.750098230812 0.414573401546 0.760904232517 + C 0.665773376721 0.659507227538 0.006489688827 + C 0.755499779749 0.751788617320 0.074684543715 + C 0.653795896872 0.659320111467 0.330578290363 + C 0.755571084275 0.763673978186 0.405469603186 + C 0.663067742622 0.671506083770 0.651533322799 + C 0.735057307318 0.754244604583 0.750582380441 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..5a9997a65ee01f2d6fd0f4e7fd931c2f0d9e18e7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 114, + "local_idx": 54, + "prefix": "diamond-zg-A1-114", + "amplitude_ang": 0.12, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..685ba0e5a5e1a8d0f266d4209cff70eee8794194 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-114", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-114" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..bc8b997808196b503b0179de9bb03542ef274e40 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-114' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004324400789 0.008416518238 0.997450893920 + C 0.069711984107 0.103820135122 0.061300817642 + C 0.004949729692 0.970404985561 0.349934066876 + C 0.060001598780 0.134706250725 0.407333522007 + C 0.983134354806 0.011264601356 0.670150064596 + C 0.077988086499 0.080861858913 0.771219281862 + C 0.016075281875 0.311188995587 0.958412537205 + C 0.096219652376 0.388498979075 0.099313696544 + C 0.033677685291 0.325383613454 0.310101207084 + C 0.064847151437 0.429704337548 0.408828809960 + C 0.023870466840 0.337034127724 0.624697285745 + C 0.065314970573 0.436700239004 0.753363349683 + C 0.009062188547 0.677357092367 0.975710326348 + C 0.093843671211 0.757639463234 0.096602096447 + C 0.038906144850 0.637379603526 0.315365130713 + C 0.093731884724 0.716948849587 0.422273077653 + C 0.988962609683 0.711915297718 0.658157531438 + C 0.093676940714 0.774983438241 0.727274578052 + C 0.337972555759 0.966376539144 0.049793060900 + C 0.421071837300 0.103003613949 0.065413755433 + C 0.351683638057 0.982849161171 0.329942690295 + C 0.400293470246 0.095196514627 0.413099753151 + C 0.335577655321 0.989300337295 0.675906975226 + C 0.446954383644 0.077300026854 0.742367350658 + C 0.307426441436 0.326751646300 0.021690839520 + C 0.438697380439 0.427115194551 0.070747186129 + C 0.331943381266 0.317586134673 0.356671370342 + C 0.435731956065 0.401526454449 0.444129734659 + C 0.329381794625 0.309946663987 0.668185312945 + C 0.436077655028 0.408288316519 0.748210592006 + C 0.355894457850 0.653938444831 0.990385015683 + C 0.410154394352 0.745006605187 0.056482081767 + C 0.301653038360 0.669223473661 0.356785082602 + C 0.432878743901 0.786200720313 0.404914362622 + C 0.313346942931 0.669333413808 0.673586248363 + C 0.404679728596 0.757848262708 0.777355036463 + C 0.671943524701 0.017593700307 0.989161008059 + C 0.719185817611 0.070860111395 0.135061562059 + C 0.677721886360 0.000007557962 0.322232129083 + C 0.764356902322 0.089622141060 0.398475829779 + C 0.651323090347 0.027112995948 0.670216147451 + C 0.741026034967 0.082021512973 0.720462374285 + C 0.667979574144 0.332767361093 0.975792772156 + C 0.758075147998 0.422805984344 0.089414166727 + C 0.643206830679 0.363122312642 0.346758922189 + C 0.750005724320 0.408391813912 0.414484988855 + C 0.665080656356 0.346434397644 0.662221236772 + C 0.728733923014 0.400531193536 0.751311636999 + C 0.683865211249 0.645070090903 0.988192433171 + C 0.748450445839 0.734295353098 0.081888350441 + C 0.634455072188 0.659182441725 0.356951524928 + C 0.752877283171 0.759949810274 0.420534539208 + C 0.662249209830 0.700216359066 0.626412294360 + C 0.738076736776 0.768559250901 0.754475334484 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..9de4f22147cd897992ccefdca46dc0e6485516ce --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-114' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..04db1c2dcce871b7e67f1ed0d8bd84f4b6ac0b28 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-114/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-114' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004324400789 0.008416518238 0.997450893920 + C 0.069711984107 0.103820135122 0.061300817642 + C 0.004949729692 0.970404985561 0.349934066876 + C 0.060001598780 0.134706250725 0.407333522007 + C 0.983134354806 0.011264601356 0.670150064596 + C 0.077988086499 0.080861858913 0.771219281862 + C 0.016075281875 0.311188995587 0.958412537205 + C 0.096219652376 0.388498979075 0.099313696544 + C 0.033677685291 0.325383613454 0.310101207084 + C 0.064847151437 0.429704337548 0.408828809960 + C 0.023870466840 0.337034127724 0.624697285745 + C 0.065314970573 0.436700239004 0.753363349683 + C 0.009062188547 0.677357092367 0.975710326348 + C 0.093843671211 0.757639463234 0.096602096447 + C 0.038906144850 0.637379603526 0.315365130713 + C 0.093731884724 0.716948849587 0.422273077653 + C 0.988962609683 0.711915297718 0.658157531438 + C 0.093676940714 0.774983438241 0.727274578052 + C 0.337972555759 0.966376539144 0.049793060900 + C 0.421071837300 0.103003613949 0.065413755433 + C 0.351683638057 0.982849161171 0.329942690295 + C 0.400293470246 0.095196514627 0.413099753151 + C 0.335577655321 0.989300337295 0.675906975226 + C 0.446954383644 0.077300026854 0.742367350658 + C 0.307426441436 0.326751646300 0.021690839520 + C 0.438697380439 0.427115194551 0.070747186129 + C 0.331943381266 0.317586134673 0.356671370342 + C 0.435731956065 0.401526454449 0.444129734659 + C 0.329381794625 0.309946663987 0.668185312945 + C 0.436077655028 0.408288316519 0.748210592006 + C 0.355894457850 0.653938444831 0.990385015683 + C 0.410154394352 0.745006605187 0.056482081767 + C 0.301653038360 0.669223473661 0.356785082602 + C 0.432878743901 0.786200720313 0.404914362622 + C 0.313346942931 0.669333413808 0.673586248363 + C 0.404679728596 0.757848262708 0.777355036463 + C 0.671943524701 0.017593700307 0.989161008059 + C 0.719185817611 0.070860111395 0.135061562059 + C 0.677721886360 0.000007557962 0.322232129083 + C 0.764356902322 0.089622141060 0.398475829779 + C 0.651323090347 0.027112995948 0.670216147451 + C 0.741026034967 0.082021512973 0.720462374285 + C 0.667979574144 0.332767361093 0.975792772156 + C 0.758075147998 0.422805984344 0.089414166727 + C 0.643206830679 0.363122312642 0.346758922189 + C 0.750005724320 0.408391813912 0.414484988855 + C 0.665080656356 0.346434397644 0.662221236772 + C 0.728733923014 0.400531193536 0.751311636999 + C 0.683865211249 0.645070090903 0.988192433171 + C 0.748450445839 0.734295353098 0.081888350441 + C 0.634455072188 0.659182441725 0.356951524928 + C 0.752877283171 0.759949810274 0.420534539208 + C 0.662249209830 0.700216359066 0.626412294360 + C 0.738076736776 0.768559250901 0.754475334484 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..088ad39921cc0a1345cb680766d5293a8eb6b3d7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 115, + "local_idx": 55, + "prefix": "diamond-zg-A1-115", + "amplitude_ang": 0.12, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c6b623c12b96083cc64f351faed78cd76cb1a39a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-115", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-115" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..78aeb99787104947762aa43422ce916a1ad5a639 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-115' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003524368670 0.008174777219 0.981747475562 + C 0.077298562716 0.108727738717 0.089830474367 + C 0.005729256187 0.006029849073 0.314998084011 + C 0.104342045284 0.100178665110 0.402500482826 + C 0.962929371196 0.019535686802 0.676005022111 + C 0.085058896621 0.076763614185 0.766923263488 + C 0.000357357355 0.332767654289 0.989673283115 + C 0.074185594943 0.401156004163 0.085477198677 + C 0.964960530205 0.355618749369 0.366056465279 + C 0.072905166399 0.379727159951 0.431646130083 + C 0.974083315326 0.340456488911 0.664103877587 + C 0.078054973970 0.407365165345 0.755003085253 + C 0.009259009309 0.633730755106 0.005269961539 + C 0.096372387440 0.729559457623 0.097152151075 + C 0.029207930261 0.667572654416 0.318741803465 + C 0.125357185520 0.757341536472 0.415185610427 + C 0.013694049118 0.673502206592 0.675287588272 + C 0.080110492358 0.804424745912 0.712627308351 + C 0.317570678757 0.962759025374 0.026314653644 + C 0.385891478492 0.093302086310 0.112731816293 + C 0.329724451865 0.987965766076 0.354418443530 + C 0.406143275382 0.095305738987 0.414079702986 + C 0.332407212556 0.974550713151 0.683379804820 + C 0.417371009054 0.085020012479 0.754760815809 + C 0.333395130220 0.366664746350 0.994115944003 + C 0.420078135238 0.380293964052 0.099063949988 + C 0.322876483100 0.347669048966 0.334237345515 + C 0.407610982396 0.384219646282 0.460514481864 + C 0.330351046165 0.350633086526 0.654714246531 + C 0.432468442263 0.409973692735 0.711623583023 + C 0.312376744401 0.659053474935 0.030183809586 + C 0.427517026068 0.714768358660 0.097444454728 + C 0.330354100793 0.651565234335 0.357738776380 + C 0.414425316097 0.769413859508 0.380468061085 + C 0.341568559107 0.690198625703 0.667077642005 + C 0.427158915577 0.763131188502 0.759571758487 + C 0.647023982386 0.977114197965 0.055304962307 + C 0.720218289875 0.065663305704 0.139226567548 + C 0.681233443314 0.966199186749 0.331182562390 + C 0.763434001769 0.052598969363 0.454584287092 + C 0.673927469791 0.993115444889 0.673293146751 + C 0.744011481592 0.069101721331 0.750199018457 + C 0.704314963447 0.320789504412 0.985275010988 + C 0.739675931905 0.421927404905 0.104410429162 + C 0.691146954452 0.348624531920 0.317929152826 + C 0.757849364272 0.405372455414 0.420862566188 + C 0.657745987606 0.324849550797 0.685756788787 + C 0.741397407121 0.431480901754 0.761026688148 + C 0.702430033494 0.662299744542 0.944941514919 + C 0.745656693745 0.750437135762 0.071161522092 + C 0.712940072241 0.684904327137 0.295612824520 + C 0.759216071376 0.726975517144 0.395927890180 + C 0.686925831417 0.677688565281 0.672286599396 + C 0.788468652635 0.713109711162 0.746220301969 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ffcc8ea73abe031e279d8739e2960f901e919e7e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-115' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8fb1964e0266e870b73d237529fe5b7c2d73676d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-115/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-115' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003524368670 0.008174777219 0.981747475562 + C 0.077298562716 0.108727738717 0.089830474367 + C 0.005729256187 0.006029849073 0.314998084011 + C 0.104342045284 0.100178665110 0.402500482826 + C 0.962929371196 0.019535686802 0.676005022111 + C 0.085058896621 0.076763614185 0.766923263488 + C 0.000357357355 0.332767654289 0.989673283115 + C 0.074185594943 0.401156004163 0.085477198677 + C 0.964960530205 0.355618749369 0.366056465279 + C 0.072905166399 0.379727159951 0.431646130083 + C 0.974083315326 0.340456488911 0.664103877587 + C 0.078054973970 0.407365165345 0.755003085253 + C 0.009259009309 0.633730755106 0.005269961539 + C 0.096372387440 0.729559457623 0.097152151075 + C 0.029207930261 0.667572654416 0.318741803465 + C 0.125357185520 0.757341536472 0.415185610427 + C 0.013694049118 0.673502206592 0.675287588272 + C 0.080110492358 0.804424745912 0.712627308351 + C 0.317570678757 0.962759025374 0.026314653644 + C 0.385891478492 0.093302086310 0.112731816293 + C 0.329724451865 0.987965766076 0.354418443530 + C 0.406143275382 0.095305738987 0.414079702986 + C 0.332407212556 0.974550713151 0.683379804820 + C 0.417371009054 0.085020012479 0.754760815809 + C 0.333395130220 0.366664746350 0.994115944003 + C 0.420078135238 0.380293964052 0.099063949988 + C 0.322876483100 0.347669048966 0.334237345515 + C 0.407610982396 0.384219646282 0.460514481864 + C 0.330351046165 0.350633086526 0.654714246531 + C 0.432468442263 0.409973692735 0.711623583023 + C 0.312376744401 0.659053474935 0.030183809586 + C 0.427517026068 0.714768358660 0.097444454728 + C 0.330354100793 0.651565234335 0.357738776380 + C 0.414425316097 0.769413859508 0.380468061085 + C 0.341568559107 0.690198625703 0.667077642005 + C 0.427158915577 0.763131188502 0.759571758487 + C 0.647023982386 0.977114197965 0.055304962307 + C 0.720218289875 0.065663305704 0.139226567548 + C 0.681233443314 0.966199186749 0.331182562390 + C 0.763434001769 0.052598969363 0.454584287092 + C 0.673927469791 0.993115444889 0.673293146751 + C 0.744011481592 0.069101721331 0.750199018457 + C 0.704314963447 0.320789504412 0.985275010988 + C 0.739675931905 0.421927404905 0.104410429162 + C 0.691146954452 0.348624531920 0.317929152826 + C 0.757849364272 0.405372455414 0.420862566188 + C 0.657745987606 0.324849550797 0.685756788787 + C 0.741397407121 0.431480901754 0.761026688148 + C 0.702430033494 0.662299744542 0.944941514919 + C 0.745656693745 0.750437135762 0.071161522092 + C 0.712940072241 0.684904327137 0.295612824520 + C 0.759216071376 0.726975517144 0.395927890180 + C 0.686925831417 0.677688565281 0.672286599396 + C 0.788468652635 0.713109711162 0.746220301969 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..8f378ad2d844cd6e66852c7b805eaa32a7a113da --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 116, + "local_idx": 56, + "prefix": "diamond-zg-A1-116", + "amplitude_ang": 0.12, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ec2f2c4ebe3560273ecefceef0c201dd2688bd0b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-116", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-116" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..7eb0b84f61fc2603392ce5cc8123c3e11754190e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-116' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.988356317602 0.021206768642 0.967844041700 + C 0.096202347357 0.079198053285 0.092701556219 + C 0.016608406610 0.995534361885 0.338294046215 + C 0.082428559306 0.081247352947 0.431402520057 + C 0.001664102332 0.993551707168 0.671767454886 + C 0.092044750056 0.120021967872 0.703888526883 + C 0.029225340842 0.303935717999 0.999365192755 + C 0.072280524146 0.429424800599 0.113542675583 + C 0.007204857650 0.363846850793 0.311997258464 + C 0.117083390908 0.420844628152 0.400089513085 + C 0.953646906710 0.354277692200 0.691091030193 + C 0.088318892724 0.430725974050 0.757534949205 + C 0.015385789795 0.615167705653 0.018490135985 + C 0.092984124820 0.720996105347 0.097091987736 + C 0.045542658676 0.670009312055 0.298817548457 + C 0.053581168647 0.785706561856 0.420238546768 + C 0.035509398976 0.645988116670 0.644579874849 + C 0.049496075125 0.749830730062 0.806647097471 + C 0.327608354889 0.014063655624 0.004749248728 + C 0.426439465426 0.106815814591 0.086280988863 + C 0.300786023737 0.016639478131 0.369845847940 + C 0.408203085493 0.106202749547 0.384692257681 + C 0.318150119081 0.015954978593 0.657570987938 + C 0.417197687833 0.093190767071 0.758909985291 + C 0.348054222848 0.313981458565 0.012694104847 + C 0.418548657620 0.430056770178 0.092249244374 + C 0.325549191948 0.330154414828 0.333337881351 + C 0.419467755955 0.401954543021 0.433729301015 + C 0.318368122809 0.309005444898 0.673968552053 + C 0.417458008495 0.400296352840 0.755625286175 + C 0.345102716117 0.647201358106 0.999135014841 + C 0.447893556903 0.764729499546 0.055248783915 + C 0.325855895391 0.638304804003 0.326504284237 + C 0.425101765018 0.771598329019 0.413345814938 + C 0.317824809426 0.679563176904 0.690870560052 + C 0.400728943407 0.752006831039 0.783864494858 + C 0.664747945109 0.985975555975 0.004829779274 + C 0.741881734379 0.090988286969 0.071690341951 + C 0.673719632015 0.002259263366 0.339280335660 + C 0.750688273466 0.060287032525 0.429504623273 + C 0.653349136957 0.990790242081 0.687516088064 + C 0.764987461799 0.099329446372 0.739638225731 + C 0.654092448179 0.336302774635 0.987472583708 + C 0.765620007636 0.424372635746 0.061002336423 + C 0.688489604694 0.302961781069 0.334038176256 + C 0.733231802587 0.435878186487 0.401410250125 + C 0.638995540775 0.347564623252 0.659057066589 + C 0.754303253498 0.428338596199 0.726614445321 + C 0.691690278984 0.670540572351 0.962616295848 + C 0.753806346246 0.759083817366 0.054750853640 + C 0.690318585519 0.661293738551 0.328995113888 + C 0.763507564656 0.751645334387 0.422587192078 + C 0.669588465954 0.681222655531 0.678574821178 + C 0.764052660106 0.744368163872 0.717963583693 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..50e9084cc1fc1361a11e502f5e761db83176ba1d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-116' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ecc53c1e5868bfb736ef0aa6025c71f10e63e38b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-116/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-116' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.988356317602 0.021206768642 0.967844041700 + C 0.096202347357 0.079198053285 0.092701556219 + C 0.016608406610 0.995534361885 0.338294046215 + C 0.082428559306 0.081247352947 0.431402520057 + C 0.001664102332 0.993551707168 0.671767454886 + C 0.092044750056 0.120021967872 0.703888526883 + C 0.029225340842 0.303935717999 0.999365192755 + C 0.072280524146 0.429424800599 0.113542675583 + C 0.007204857650 0.363846850793 0.311997258464 + C 0.117083390908 0.420844628152 0.400089513085 + C 0.953646906710 0.354277692200 0.691091030193 + C 0.088318892724 0.430725974050 0.757534949205 + C 0.015385789795 0.615167705653 0.018490135985 + C 0.092984124820 0.720996105347 0.097091987736 + C 0.045542658676 0.670009312055 0.298817548457 + C 0.053581168647 0.785706561856 0.420238546768 + C 0.035509398976 0.645988116670 0.644579874849 + C 0.049496075125 0.749830730062 0.806647097471 + C 0.327608354889 0.014063655624 0.004749248728 + C 0.426439465426 0.106815814591 0.086280988863 + C 0.300786023737 0.016639478131 0.369845847940 + C 0.408203085493 0.106202749547 0.384692257681 + C 0.318150119081 0.015954978593 0.657570987938 + C 0.417197687833 0.093190767071 0.758909985291 + C 0.348054222848 0.313981458565 0.012694104847 + C 0.418548657620 0.430056770178 0.092249244374 + C 0.325549191948 0.330154414828 0.333337881351 + C 0.419467755955 0.401954543021 0.433729301015 + C 0.318368122809 0.309005444898 0.673968552053 + C 0.417458008495 0.400296352840 0.755625286175 + C 0.345102716117 0.647201358106 0.999135014841 + C 0.447893556903 0.764729499546 0.055248783915 + C 0.325855895391 0.638304804003 0.326504284237 + C 0.425101765018 0.771598329019 0.413345814938 + C 0.317824809426 0.679563176904 0.690870560052 + C 0.400728943407 0.752006831039 0.783864494858 + C 0.664747945109 0.985975555975 0.004829779274 + C 0.741881734379 0.090988286969 0.071690341951 + C 0.673719632015 0.002259263366 0.339280335660 + C 0.750688273466 0.060287032525 0.429504623273 + C 0.653349136957 0.990790242081 0.687516088064 + C 0.764987461799 0.099329446372 0.739638225731 + C 0.654092448179 0.336302774635 0.987472583708 + C 0.765620007636 0.424372635746 0.061002336423 + C 0.688489604694 0.302961781069 0.334038176256 + C 0.733231802587 0.435878186487 0.401410250125 + C 0.638995540775 0.347564623252 0.659057066589 + C 0.754303253498 0.428338596199 0.726614445321 + C 0.691690278984 0.670540572351 0.962616295848 + C 0.753806346246 0.759083817366 0.054750853640 + C 0.690318585519 0.661293738551 0.328995113888 + C 0.763507564656 0.751645334387 0.422587192078 + C 0.669588465954 0.681222655531 0.678574821178 + C 0.764052660106 0.744368163872 0.717963583693 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/README.md b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/README.md new file mode 100644 index 0000000000000000000000000000000000000000..87e162a040bb1f96eee3e008915569c6f2818a37 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/README.md @@ -0,0 +1,22 @@ +# A2 ZG-line displacement frames + +**Main feature:** Twenty frames sampled along and near the actual sc3 ZG displacement direction. + +**Source cluster path:** `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data` + +**Frames copied into this release:** 20 + +## Contents + +Each frame directory contains HPRO/DeepH-compatible files where available: + +- `aohamiltonian/hamiltonians.h5` +- `aohamiltonian/overlaps.h5` +- QE/HPRO input files such as `scf.in`, `nscf.in`, `pw2bgw.in`, `calc.py` when present +- `meta.release.json` with source path and release metadata + +## Notes + +- Contains disp-121..disp-140. +- Targets the ZG displacement manifold more directly than independent random Cartesian displacements. +- Useful for testing whether target-manifold labels improve ZPR relative to broad random data. diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/README.md b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/README.md new file mode 100644 index 0000000000000000000000000000000000000000..f7a96a6f5164b6450e788a49414b6cb9cee587c0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/README.md @@ -0,0 +1,22 @@ +# A7 physical finite-difference frames + +**Main feature:** Sixty-four physical finite-difference frames around ZPR-relevant endpoint and phonon directions. + +**Source cluster path:** `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data` + +**Frames copied into this release:** 64 + +## Contents + +Each frame directory contains HPRO/DeepH-compatible files where available: + +- `aohamiltonian/hamiltonians.h5` +- `aohamiltonian/overlaps.h5` +- QE/HPRO input files such as `scf.in`, `nscf.in`, `pw2bgw.in`, `calc.py` when present +- `meta.release.json` with source path and release metadata + +## Notes + +- Contains disp-201..disp-264. +- Generated to test whether physically paired FD labels improve near-gap eigenvalue/ZPR performance. +- Under the original global H-MSE objective, this did not beat endpoint-from-A0 A6.