LatticeConstant 1.0 Ang %block LatticeVectors 8.59526031 0.00000000 0.00000000 4.29833784 32.55769516 0.00000000 0.00000000 0.00000000 50.00000000 %endblock LatticeVectors NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 6 C 2 7 N 3 1 H %endblock ChemicalSpeciesLabel NumberOfAtoms 96 AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 2.11756924 1.31735628 25.00000000 1 # 1: C 4.97135127 1.32505328 25.00000000 1 # 2: C 0.97081042 1.35769824 25.00000000 3 # 3: H 6.11501666 1.44113075 25.00000000 3 # 4: H 2.81393816 2.54462012 25.00000000 1 # 5: C 4.25045990 2.55280016 25.00000000 1 # 6: C 2.27470808 3.56327538 25.00000000 3 # 7: H 6.39534085 3.71517047 24.99999999 2 # 8: N 5.00301607 3.85442175 25.00000000 1 # 9: C 8.22557456 4.81344172 25.00000000 3 # 10: H 7.06889215 4.89585925 25.00000000 1 # 11: C 4.24654361 5.00594598 25.00000000 2 # 12: N 4.99149657 6.17276288 25.00000000 1 # 13: C 6.42991445 6.18638265 25.00000000 1 # 14: C 2.38701153 6.43922341 25.00000000 3 # 15: H 9.15234084 6.50866148 25.00000000 3 # 16: H 7.16316378 7.46527588 25.00000000 1 # 17: C 4.27350844 7.47262526 25.00000000 1 # 18: C 2.86390547 7.48150649 25.00000000 1 # 19: C 8.57414040 7.49116157 25.00000000 1 # 20: C 2.14568740 8.71939622 25.00000000 1 # 21: C 6.44100363 8.72838774 25.00000000 1 # 22: C 9.28622755 8.72851915 25.00000000 1 # 23: C 5.00054064 8.72859024 25.00000000 1 # 24: C 2.84920197 9.98541124 25.00000000 1 # 25: C 4.28837012 9.98767817 25.00000000 1 # 26: C 7.14604609 9.98977293 25.00000000 1 # 27: C 8.58397575 9.99357938 25.00000000 1 # 28: C 2.13425783 11.25215031 25.00000000 1 # 29: C 5.00013905 11.25471223 25.00000000 1 # 30: C 6.43030429 11.25499952 25.00000000 1 # 31: C 9.29632438 11.25829433 25.00000000 1 # 32: C 2.84615944 12.51717582 25.00000000 1 # 33: C 4.28406412 12.52009611 25.00000000 1 # 34: C 7.14188930 12.52211269 25.00000000 1 # 35: C 8.58102808 12.52495567 25.00000000 1 # 36: C 6.42934553 13.78096284 25.00000000 1 # 37: C 4.98882607 13.78130110 25.00000000 1 # 38: C 2.14361602 13.78236529 25.00000000 1 # 39: C 9.28387516 13.79136964 25.00000000 1 # 40: C 2.85544512 15.01958672 25.00000000 1 # 41: C 8.56537522 15.02889234 25.00000000 1 # 42: C 7.15583959 15.03719075 25.00000000 1 # 43: C 4.26623693 15.04450304 25.00000000 1 # 44: C 2.27775280 16.00194546 25.00000000 3 # 45: H 9.04482831 16.06953836 25.00000000 3 # 46: H 4.99897847 16.32283777 25.00000000 1 # 47: C 6.43713792 16.33632508 24.99999999 1 # 48: C 7.18201085 17.50246390 24.99999999 2 # 49: N 4.35980125 17.61332141 25.00000000 1 # 50: C 3.20291237 17.69439505 25.00000000 3 # 51: H 6.42594047 18.65386626 25.00000000 1 # 52: C 5.03367911 18.79385864 25.00000001 2 # 53: N 9.15661589 18.94282095 25.00000000 3 # 54: H 7.18077506 19.95375726 25.00000000 1 # 55: C 8.61745134 19.96122986 25.00000000 1 # 56: C 5.31652799 21.06195203 25.00000000 3 # 57: H 10.46069071 21.14561401 25.00000000 3 # 58: H 6.46032016 21.18141283 25.00000000 1 # 59: C 9.31399860 21.18816257 25.00000000 1 # 60: C 7.15406793 22.43901227 25.00000000 1 # 61: C 8.60045159 22.44360896 25.00000000 1 # 62: C 4.46795455 22.77245356 25.00000000 3 # 63: H 11.29053736 22.78937824 25.00000000 3 # 64: H 6.43025829 23.73481704 25.00000000 1 # 65: C 9.31367657 23.73911998 25.00000000 1 # 66: C 5.01967385 23.76736541 25.00000000 1 # 67: C 10.72428659 23.77442813 25.00000000 1 # 68: C 7.14928505 24.99947784 25.00000000 1 # 69: C 8.58969802 25.00144332 25.00000000 1 # 70: C 4.30093658 25.00283003 25.00000000 1 # 71: C 11.44034146 25.00764445 25.00000000 1 # 72: C 6.44049975 26.26231700 25.00000000 1 # 73: C 9.29587021 26.26461992 25.00000000 1 # 74: C 5.00214147 26.26679196 25.00000000 1 # 75: C 10.73455691 26.27017350 25.00000000 1 # 76: C 4.28561777 27.53045272 25.00000000 1 # 77: C 7.15143505 27.53127534 25.00000000 1 # 78: C 8.58140515 27.53233293 25.00000000 1 # 79: C 11.44731793 27.53383447 25.00000000 1 # 80: C 4.99771089 28.79427570 25.00000000 1 # 81: C 10.73040074 28.79769688 25.00000000 1 # 82: C 6.43645986 28.79900190 25.00000000 1 # 83: C 9.29205946 28.80148380 25.00000000 1 # 84: C 4.29141163 30.05671307 25.00000000 1 # 85: C 7.14207106 30.06218072 25.00000000 1 # 86: C 11.43060233 30.06228551 25.00000000 1 # 87: C 8.58260791 30.06426910 25.00000000 1 # 88: C 5.00722250 31.28983128 25.00000000 1 # 89: C 10.71133203 31.29795378 25.00000000 1 # 90: C 6.41755220 31.32467417 25.00000000 1 # 91: C 9.30063662 31.32964534 25.00000000 1 # 92: C 4.43961647 32.27367923 25.00000000 3 # 93: H 11.26290677 32.29287096 25.00000000 3 # 94: H 7.12988949 32.62037661 25.00000000 1 # 95: C 8.57598352 32.62529947 25.00000000 1 # 96: C %endblock AtomicCoordinatesAndAtomicSpecies