phonopy:
  version: 2.8.0
  frequency_unit_conversion_factor: 15.633302
  symmetry_tolerance: 1.00000e-05
  configuration:
    fc_symmetry: ".true."
    dim: "1 1 1"
    read_force_constants: ".true."
    hdf5: ".true."
    irreps: "0 0 0"

physical_unit:
  atomic_mass: "AMU"
  length: "angstrom"
  force_constants: "eV/angstrom^2"

space_group:
  type: "Pbca"
  number: 61
  Hall_symbol: "-P 2ac 2ab"

supercell_matrix:
- [   1,   0,   0 ]
- [   0,   1,   0 ]
- [   0,   0,   1 ]

primitive_cell:
  lattice:
  - [    12.964756477379408,     0.000000000000000,     0.000000000000000 ] # a
  - [     0.000000000000000,    11.197691004229258,     0.000000000000000 ] # b
  - [     0.000000000000000,     0.000000000000000,    10.506501466630629 ] # c
  points:
  - symbol: C  # 1
    coordinates: [  0.185472674569069,  0.357992867234044,  0.441608848034236 ]
    mass: 12.010700
  - symbol: C  # 2
    coordinates: [  0.685472674569069,  0.142007132765956,  0.558391151965764 ]
    mass: 12.010700
  - symbol: C  # 3
    coordinates: [  0.814527325430931,  0.857992867234044,  0.058391151965764 ]
    mass: 12.010700
  - symbol: C  # 4
    coordinates: [  0.314527325430931,  0.642007132765956,  0.941608848034236 ]
    mass: 12.010700
  - symbol: C  # 5
    coordinates: [  0.814527325430931,  0.642007132765956,  0.558391151965764 ]
    mass: 12.010700
  - symbol: C  # 6
    coordinates: [  0.314527325430931,  0.857992867234044,  0.441608848034236 ]
    mass: 12.010700
  - symbol: C  # 7
    coordinates: [  0.185472674569069,  0.142007132765956,  0.941608848034236 ]
    mass: 12.010700
  - symbol: C  # 8
    coordinates: [  0.685472674569069,  0.357992867234044,  0.058391151965764 ]
    mass: 12.010700
  - symbol: C  # 9
    coordinates: [  0.048408551584845,  0.241918914608793,  0.340339054406558 ]
    mass: 12.010700
  - symbol: C  # 10
    coordinates: [  0.548408551584845,  0.258081085391207,  0.659660945593443 ]
    mass: 12.010700
  - symbol: C  # 11
    coordinates: [  0.951591448415155,  0.741918914608792,  0.159660945593442 ]
    mass: 12.010700
  - symbol: C  # 12
    coordinates: [  0.451591448415156,  0.758081085391208,  0.840339054406557 ]
    mass: 12.010700
  - symbol: C  # 13
    coordinates: [  0.951591448415155,  0.758081085391208,  0.659660945593443 ]
    mass: 12.010700
  - symbol: C  # 14
    coordinates: [  0.451591448415156,  0.741918914608792,  0.340339054406558 ]
    mass: 12.010700
  - symbol: C  # 15
    coordinates: [  0.048408551584845,  0.258081085391207,  0.840339054406557 ]
    mass: 12.010700
  - symbol: C  # 16
    coordinates: [  0.548408551584845,  0.241918914608793,  0.159660945593442 ]
    mass: 12.010700
  - symbol: C  # 17
    coordinates: [  0.150519235393579,  0.380873178690921,  0.212899056033727 ]
    mass: 12.010700
  - symbol: C  # 18
    coordinates: [  0.650519235393579,  0.119126821309079,  0.787100943966272 ]
    mass: 12.010700
  - symbol: C  # 19
    coordinates: [  0.849480764606421,  0.880873178690922,  0.287100943966273 ]
    mass: 12.010700
  - symbol: C  # 20
    coordinates: [  0.349480764606421,  0.619126821309078,  0.712899056033728 ]
    mass: 12.010700
  - symbol: C  # 21
    coordinates: [  0.849480764606421,  0.619126821309078,  0.787100943966272 ]
    mass: 12.010700
  - symbol: C  # 22
    coordinates: [  0.349480764606421,  0.880873178690922,  0.212899056033727 ]
    mass: 12.010700
  - symbol: C  # 23
    coordinates: [  0.150519235393579,  0.119126821309079,  0.712899056033728 ]
    mass: 12.010700
  - symbol: C  # 24
    coordinates: [  0.650519235393579,  0.380873178690921,  0.287100943966273 ]
    mass: 12.010700
  - symbol: H  # 25
    coordinates: [  0.243494704415448,  0.287166307116913,  0.425340399549950 ]
    mass: 1.007940
  - symbol: H  # 26
    coordinates: [  0.743494704415448,  0.212833692883087,  0.574659600450051 ]
    mass: 1.007940
  - symbol: H  # 27
    coordinates: [  0.756505295584552,  0.787166307116913,  0.074659600450050 ]
    mass: 1.007940
  - symbol: H  # 28
    coordinates: [  0.256505295584552,  0.712833692883087,  0.925340399549949 ]
    mass: 1.007940
  - symbol: H  # 29
    coordinates: [  0.756505295584552,  0.712833692883087,  0.574659600450051 ]
    mass: 1.007940
  - symbol: H  # 30
    coordinates: [  0.256505295584552,  0.787166307116913,  0.425340399549950 ]
    mass: 1.007940
  - symbol: H  # 31
    coordinates: [  0.243494704415448,  0.212833692883087,  0.925340399549949 ]
    mass: 1.007940
  - symbol: H  # 32
    coordinates: [  0.743494704415448,  0.287166307116913,  0.074659600450050 ]
    mass: 1.007940
  - symbol: H  # 33
    coordinates: [  0.204147592816251,  0.409365997759965,  0.527446325548402 ]
    mass: 1.007940
  - symbol: H  # 34
    coordinates: [  0.704147592816251,  0.090634002240035,  0.472553674451599 ]
    mass: 1.007940
  - symbol: H  # 35
    coordinates: [  0.795852407183749,  0.909365997759965,  0.972553674451598 ]
    mass: 1.007940
  - symbol: H  # 36
    coordinates: [  0.295852407183749,  0.590634002240035,  0.027446325548401 ]
    mass: 1.007940
  - symbol: H  # 37
    coordinates: [  0.795852407183749,  0.590634002240035,  0.472553674451599 ]
    mass: 1.007940
  - symbol: H  # 38
    coordinates: [  0.295852407183749,  0.909365997759965,  0.527446325548402 ]
    mass: 1.007940
  - symbol: H  # 39
    coordinates: [  0.204147592816251,  0.090634002240035,  0.027446325548401 ]
    mass: 1.007940
  - symbol: H  # 40
    coordinates: [  0.704147592816251,  0.409365997759965,  0.972553674451598 ]
    mass: 1.007940
  - symbol: H  # 41
    coordinates: [  0.969505846626869,  0.209858613056790,  0.354912373330026 ]
    mass: 1.007940
  - symbol: H  # 42
    coordinates: [  0.469505846626869,  0.290141386943210,  0.645087626669974 ]
    mass: 1.007940
  - symbol: H  # 43
    coordinates: [  0.030494153373131,  0.709858613056790,  0.145087626669974 ]
    mass: 1.007940
  - symbol: H  # 44
    coordinates: [  0.530494153373131,  0.790141386943210,  0.854912373330026 ]
    mass: 1.007940
  - symbol: H  # 45
    coordinates: [  0.030494153373131,  0.790141386943210,  0.645087626669974 ]
    mass: 1.007940
  - symbol: H  # 46
    coordinates: [  0.530494153373131,  0.709858613056790,  0.354912373330026 ]
    mass: 1.007940
  - symbol: H  # 47
    coordinates: [  0.969505846626869,  0.290141386943210,  0.854912373330026 ]
    mass: 1.007940
  - symbol: H  # 48
    coordinates: [  0.469505846626869,  0.209858613056790,  0.145087626669974 ]
    mass: 1.007940
  - symbol: H  # 49
    coordinates: [  0.099974660779601,  0.166330727990566,  0.319872575294713 ]
    mass: 1.007940
  - symbol: H  # 50
    coordinates: [  0.599974660779601,  0.333669272009434,  0.680127424705287 ]
    mass: 1.007940
  - symbol: H  # 51
    coordinates: [  0.900025339220399,  0.666330727990566,  0.180127424705287 ]
    mass: 1.007940
  - symbol: H  # 52
    coordinates: [  0.400025339220399,  0.833669272009434,  0.819872575294713 ]
    mass: 1.007940
  - symbol: H  # 53
    coordinates: [  0.900025339220399,  0.833669272009434,  0.680127424705287 ]
    mass: 1.007940
  - symbol: H  # 54
    coordinates: [  0.400025339220399,  0.666330727990566,  0.319872575294713 ]
    mass: 1.007940
  - symbol: H  # 55
    coordinates: [  0.099974660779601,  0.333669272009434,  0.819872575294713 ]
    mass: 1.007940
  - symbol: H  # 56
    coordinates: [  0.599974660779601,  0.166330727990566,  0.180127424705287 ]
    mass: 1.007940
  - symbol: H  # 57
    coordinates: [  0.207787358755150,  0.311725964958669,  0.187697673140604 ]
    mass: 1.007940
  - symbol: H  # 58
    coordinates: [  0.707787358755149,  0.188274035041331,  0.812302326859396 ]
    mass: 1.007940
  - symbol: H  # 59
    coordinates: [  0.792212641244851,  0.811725964958669,  0.312302326859396 ]
    mass: 1.007940
  - symbol: H  # 60
    coordinates: [  0.292212641244851,  0.688274035041331,  0.687697673140604 ]
    mass: 1.007940
  - symbol: H  # 61
    coordinates: [  0.792212641244851,  0.688274035041331,  0.812302326859396 ]
    mass: 1.007940
  - symbol: H  # 62
    coordinates: [  0.292212641244851,  0.811725964958669,  0.187697673140604 ]
    mass: 1.007940
  - symbol: H  # 63
    coordinates: [  0.207787358755150,  0.188274035041331,  0.687697673140604 ]
    mass: 1.007940
  - symbol: H  # 64
    coordinates: [  0.707787358755149,  0.311725964958669,  0.312302326859396 ]
    mass: 1.007940
  - symbol: H  # 65
    coordinates: [  0.145029605781495,  0.447883365373697,  0.137242193954544 ]
    mass: 1.007940
  - symbol: H  # 66
    coordinates: [  0.645029605781494,  0.052116634626302,  0.862757806045456 ]
    mass: 1.007940
  - symbol: H  # 67
    coordinates: [  0.854970394218506,  0.947883365373698,  0.362757806045455 ]
    mass: 1.007940
  - symbol: H  # 68
    coordinates: [  0.354970394218505,  0.552116634626302,  0.637242193954544 ]
    mass: 1.007940
  - symbol: H  # 69
    coordinates: [  0.854970394218506,  0.552116634626302,  0.862757806045456 ]
    mass: 1.007940
  - symbol: H  # 70
    coordinates: [  0.354970394218505,  0.947883365373698,  0.137242193954544 ]
    mass: 1.007940
  - symbol: H  # 71
    coordinates: [  0.145029605781495,  0.052116634626302,  0.637242193954544 ]
    mass: 1.007940
  - symbol: H  # 72
    coordinates: [  0.645029605781494,  0.447883365373697,  0.362757806045455 ]
    mass: 1.007940
  - symbol: N  # 73
    coordinates: [  0.180827975570689,  0.436424165315180,  0.331968304034080 ]
    mass: 14.006700
  - symbol: N  # 74
    coordinates: [  0.680827975570689,  0.063575834684820,  0.668031695965920 ]
    mass: 14.006700
  - symbol: N  # 75
    coordinates: [  0.819172024429311,  0.936424165315180,  0.168031695965920 ]
    mass: 14.006700
  - symbol: N  # 76
    coordinates: [  0.319172024429311,  0.563575834684820,  0.831968304034080 ]
    mass: 14.006700
  - symbol: N  # 77
    coordinates: [  0.819172024429311,  0.563575834684820,  0.668031695965920 ]
    mass: 14.006700
  - symbol: N  # 78
    coordinates: [  0.319172024429311,  0.936424165315180,  0.331968304034080 ]
    mass: 14.006700
  - symbol: N  # 79
    coordinates: [  0.180827975570689,  0.063575834684820,  0.831968304034080 ]
    mass: 14.006700
  - symbol: N  # 80
    coordinates: [  0.680827975570689,  0.436424165315180,  0.168031695965920 ]
    mass: 14.006700
  - symbol: N  # 81
    coordinates: [  0.086723855473799,  0.299487702621790,  0.454888845310508 ]
    mass: 14.006700
  - symbol: N  # 82
    coordinates: [  0.586723855473798,  0.200512297378210,  0.545111154689492 ]
    mass: 14.006700
  - symbol: N  # 83
    coordinates: [  0.913276144526202,  0.799487702621789,  0.045111154689492 ]
    mass: 14.006700
  - symbol: N  # 84
    coordinates: [  0.413276144526201,  0.700512297378211,  0.954888845310508 ]
    mass: 14.006700
  - symbol: N  # 85
    coordinates: [  0.913276144526202,  0.700512297378211,  0.545111154689492 ]
    mass: 14.006700
  - symbol: N  # 86
    coordinates: [  0.413276144526201,  0.799487702621789,  0.454888845310508 ]
    mass: 14.006700
  - symbol: N  # 87
    coordinates: [  0.086723855473799,  0.200512297378210,  0.954888845310508 ]
    mass: 14.006700
  - symbol: N  # 88
    coordinates: [  0.586723855473798,  0.299487702621790,  0.045111154689492 ]
    mass: 14.006700
  - symbol: N  # 89
    coordinates: [  0.052624951632583,  0.322027716567976,  0.231917111915901 ]
    mass: 14.006700
  - symbol: N  # 90
    coordinates: [  0.552624951632583,  0.177972283432025,  0.768082888084098 ]
    mass: 14.006700
  - symbol: N  # 91
    coordinates: [  0.947375048367417,  0.822027716567975,  0.268082888084099 ]
    mass: 14.006700
  - symbol: N  # 92
    coordinates: [  0.447375048367417,  0.677972283432025,  0.731917111915902 ]
    mass: 14.006700
  - symbol: N  # 93
    coordinates: [  0.947375048367417,  0.677972283432025,  0.768082888084098 ]
    mass: 14.006700
  - symbol: N  # 94
    coordinates: [  0.447375048367417,  0.822027716567975,  0.231917111915901 ]
    mass: 14.006700
  - symbol: N  # 95
    coordinates: [  0.052624951632583,  0.177972283432025,  0.731917111915902 ]
    mass: 14.006700
  - symbol: N  # 96
    coordinates: [  0.552624951632583,  0.322027716567976,  0.268082888084099 ]
    mass: 14.006700
  - symbol: N  # 97
    coordinates: [  0.229539782378322,  0.543567440051163,  0.333719056420602 ]
    mass: 14.006700
  - symbol: N  # 98
    coordinates: [  0.729539782378322,  0.956432559948837,  0.666280943579399 ]
    mass: 14.006700
  - symbol: N  # 99
    coordinates: [  0.770460217621678,  0.043567440051163,  0.166280943579399 ]
    mass: 14.006700
  - symbol: N  # 100
    coordinates: [  0.270460217621678,  0.456432559948837,  0.833719056420601 ]
    mass: 14.006700
  - symbol: N  # 101
    coordinates: [  0.770460217621678,  0.456432559948837,  0.666280943579399 ]
    mass: 14.006700
  - symbol: N  # 102
    coordinates: [  0.270460217621678,  0.043567440051163,  0.333719056420602 ]
    mass: 14.006700
  - symbol: N  # 103
    coordinates: [  0.229539782378322,  0.956432559948837,  0.833719056420601 ]
    mass: 14.006700
  - symbol: N  # 104
    coordinates: [  0.729539782378322,  0.543567440051163,  0.166280943579399 ]
    mass: 14.006700
  - symbol: N  # 105
    coordinates: [  0.014322172412134,  0.353413670569723,  0.534380829930184 ]
    mass: 14.006700
  - symbol: N  # 106
    coordinates: [  0.514322172412134,  0.146586329430277,  0.465619170069817 ]
    mass: 14.006700
  - symbol: N  # 107
    coordinates: [  0.985677827587866,  0.853413670569723,  0.965619170069816 ]
    mass: 14.006700
  - symbol: N  # 108
    coordinates: [  0.485677827587866,  0.646586329430277,  0.034380829930183 ]
    mass: 14.006700
  - symbol: N  # 109
    coordinates: [  0.985677827587866,  0.646586329430277,  0.465619170069817 ]
    mass: 14.006700
  - symbol: N  # 110
    coordinates: [  0.485677827587866,  0.853413670569723,  0.534380829930184 ]
    mass: 14.006700
  - symbol: N  # 111
    coordinates: [  0.014322172412134,  0.146586329430277,  0.034380829930183 ]
    mass: 14.006700
  - symbol: N  # 112
    coordinates: [  0.514322172412134,  0.353413670569723,  0.965619170069816 ]
    mass: 14.006700
  - symbol: N  # 113
    coordinates: [  0.963946141376701,  0.388713123950231,  0.203285020520594 ]
    mass: 14.006700
  - symbol: N  # 114
    coordinates: [  0.463946141376701,  0.111286876049769,  0.796714979479406 ]
    mass: 14.006700
  - symbol: N  # 115
    coordinates: [  0.036053858623299,  0.888713123950231,  0.296714979479406 ]
    mass: 14.006700
  - symbol: N  # 116
    coordinates: [  0.536053858623299,  0.611286876049769,  0.703285020520594 ]
    mass: 14.006700
  - symbol: N  # 117
    coordinates: [  0.036053858623299,  0.611286876049769,  0.796714979479406 ]
    mass: 14.006700
  - symbol: N  # 118
    coordinates: [  0.536053858623299,  0.888713123950231,  0.203285020520594 ]
    mass: 14.006700
  - symbol: N  # 119
    coordinates: [  0.963946141376701,  0.111286876049769,  0.703285020520594 ]
    mass: 14.006700
  - symbol: N  # 120
    coordinates: [  0.463946141376701,  0.388713123950231,  0.296714979479406 ]
    mass: 14.006700
  - symbol: O  # 121
    coordinates: [  0.231105476858546,  0.601528849755657,  0.233943648054306 ]
    mass: 15.999400
  - symbol: O  # 122
    coordinates: [  0.731105476858546,  0.898471150244343,  0.766056351945694 ]
    mass: 15.999400
  - symbol: O  # 123
    coordinates: [  0.768894523141454,  0.101528849755657,  0.266056351945694 ]
    mass: 15.999400
  - symbol: O  # 124
    coordinates: [  0.268894523141454,  0.398471150244343,  0.733943648054306 ]
    mass: 15.999400
  - symbol: O  # 125
    coordinates: [  0.768894523141454,  0.398471150244343,  0.766056351945694 ]
    mass: 15.999400
  - symbol: O  # 126
    coordinates: [  0.268894523141454,  0.101528849755657,  0.233943648054306 ]
    mass: 15.999400
  - symbol: O  # 127
    coordinates: [  0.231105476858546,  0.898471150244343,  0.733943648054306 ]
    mass: 15.999400
  - symbol: O  # 128
    coordinates: [  0.731105476858546,  0.601528849755657,  0.266056351945694 ]
    mass: 15.999400
  - symbol: O  # 129
    coordinates: [  0.267808343301187,  0.575400158370371,  0.435188516484944 ]
    mass: 15.999400
  - symbol: O  # 130
    coordinates: [  0.767808343301187,  0.924599841629629,  0.564811483515056 ]
    mass: 15.999400
  - symbol: O  # 131
    coordinates: [  0.732191656698813,  0.075400158370371,  0.064811483515056 ]
    mass: 15.999400
  - symbol: O  # 132
    coordinates: [  0.232191656698813,  0.424599841629629,  0.935188516484944 ]
    mass: 15.999400
  - symbol: O  # 133
    coordinates: [  0.732191656698813,  0.424599841629629,  0.564811483515056 ]
    mass: 15.999400
  - symbol: O  # 134
    coordinates: [  0.232191656698813,  0.075400158370371,  0.435188516484944 ]
    mass: 15.999400
  - symbol: O  # 135
    coordinates: [  0.267808343301187,  0.924599841629629,  0.935188516484944 ]
    mass: 15.999400
  - symbol: O  # 136
    coordinates: [  0.767808343301187,  0.575400158370371,  0.064811483515056 ]
    mass: 15.999400
  - symbol: O  # 137
    coordinates: [  0.926797995551245,  0.313142154585259,  0.531648231194199 ]
    mass: 15.999400
  - symbol: O  # 138
    coordinates: [  0.426797995551245,  0.186857845414741,  0.468351768805801 ]
    mass: 15.999400
  - symbol: O  # 139
    coordinates: [  0.073202004448755,  0.813142154585260,  0.968351768805801 ]
    mass: 15.999400
  - symbol: O  # 140
    coordinates: [  0.573202004448755,  0.686857845414740,  0.031648231194199 ]
    mass: 15.999400
  - symbol: O  # 141
    coordinates: [  0.073202004448755,  0.686857845414740,  0.468351768805801 ]
    mass: 15.999400
  - symbol: O  # 142
    coordinates: [  0.573202004448755,  0.813142154585260,  0.531648231194199 ]
    mass: 15.999400
  - symbol: O  # 143
    coordinates: [  0.926797995551245,  0.186857845414741,  0.031648231194199 ]
    mass: 15.999400
  - symbol: O  # 144
    coordinates: [  0.426797995551245,  0.313142154585259,  0.968351768805801 ]
    mass: 15.999400
  - symbol: O  # 145
    coordinates: [  0.045694359601313,  0.431979706231780,  0.605934668136195 ]
    mass: 15.999400
  - symbol: O  # 146
    coordinates: [  0.545694359601313,  0.068020293768220,  0.394065331863806 ]
    mass: 15.999400
  - symbol: O  # 147
    coordinates: [  0.954305640398687,  0.931979706231780,  0.894065331863805 ]
    mass: 15.999400
  - symbol: O  # 148
    coordinates: [  0.454305640398687,  0.568020293768220,  0.105934668136194 ]
    mass: 15.999400
  - symbol: O  # 149
    coordinates: [  0.954305640398687,  0.568020293768220,  0.394065331863806 ]
    mass: 15.999400
  - symbol: O  # 150
    coordinates: [  0.454305640398687,  0.931979706231780,  0.605934668136195 ]
    mass: 15.999400
  - symbol: O  # 151
    coordinates: [  0.045694359601313,  0.068020293768220,  0.105934668136194 ]
    mass: 15.999400
  - symbol: O  # 152
    coordinates: [  0.545694359601313,  0.431979706231780,  0.894065331863805 ]
    mass: 15.999400
  - symbol: O  # 153
    coordinates: [  0.882698796212756,  0.353271022964953,  0.248674148641504 ]
    mass: 15.999400
  - symbol: O  # 154
    coordinates: [  0.382698796212755,  0.146728977035047,  0.751325851358496 ]
    mass: 15.999400
  - symbol: O  # 155
    coordinates: [  0.117301203787244,  0.853271022964953,  0.251325851358496 ]
    mass: 15.999400
  - symbol: O  # 156
    coordinates: [  0.617301203787244,  0.646728977035047,  0.748674148641504 ]
    mass: 15.999400
  - symbol: O  # 157
    coordinates: [  0.117301203787244,  0.646728977035047,  0.751325851358496 ]
    mass: 15.999400
  - symbol: O  # 158
    coordinates: [  0.617301203787244,  0.853271022964953,  0.248674148641504 ]
    mass: 15.999400
  - symbol: O  # 159
    coordinates: [  0.882698796212756,  0.146728977035047,  0.748674148641504 ]
    mass: 15.999400
  - symbol: O  # 160
    coordinates: [  0.382698796212755,  0.353271022964953,  0.251325851358496 ]
    mass: 15.999400
  - symbol: O  # 161
    coordinates: [  0.974696789635903,  0.471920938625396,  0.129482736459420 ]
    mass: 15.999400
  - symbol: O  # 162
    coordinates: [  0.474696789635902,  0.028079061374605,  0.870517263540579 ]
    mass: 15.999400
  - symbol: O  # 163
    coordinates: [  0.025303210364097,  0.971920938625395,  0.370517263540580 ]
    mass: 15.999400
  - symbol: O  # 164
    coordinates: [  0.525303210364097,  0.528079061374605,  0.629482736459421 ]
    mass: 15.999400
  - symbol: O  # 165
    coordinates: [  0.025303210364097,  0.528079061374605,  0.870517263540579 ]
    mass: 15.999400
  - symbol: O  # 166
    coordinates: [  0.525303210364097,  0.971920938625395,  0.129482736459420 ]
    mass: 15.999400
  - symbol: O  # 167
    coordinates: [  0.974696789635903,  0.028079061374605,  0.629482736459421 ]
    mass: 15.999400
  - symbol: O  # 168
    coordinates: [  0.474696789635902,  0.471920938625396,  0.370517263540580 ]
    mass: 15.999400
  reciprocal_lattice: # without 2pi
  - [     0.077132185378474,     0.000000000000000,     0.000000000000000 ] # a*
  - [     0.000000000000000,     0.089304125254243,     0.000000000000000 ] # b*
  - [     0.000000000000000,     0.000000000000000,     0.095179161510239 ] # c*

unit_cell:
  lattice:
  - [    12.964756477379408,     0.000000000000000,     0.000000000000000 ] # a
  - [     0.000000000000000,    11.197691004229258,     0.000000000000000 ] # b
  - [     0.000000000000000,    -0.000000000000000,    10.506501466630629 ] # c
  points:
  - symbol: C  # 1
    coordinates: [  0.185472674569069,  0.357992867234044,  0.441608848034236 ]
    mass: 12.010700
    reduced_to: 1
  - symbol: C  # 2
    coordinates: [  0.685472674569069,  0.142007132765956,  0.558391151965764 ]
    mass: 12.010700
    reduced_to: 2
  - symbol: C  # 3
    coordinates: [  0.814527325430931,  0.857992867234044,  0.058391151965764 ]
    mass: 12.010700
    reduced_to: 3
  - symbol: C  # 4
    coordinates: [  0.314527325430931,  0.642007132765956,  0.941608848034236 ]
    mass: 12.010700
    reduced_to: 4
  - symbol: C  # 5
    coordinates: [  0.814527325430931,  0.642007132765956,  0.558391151965764 ]
    mass: 12.010700
    reduced_to: 5
  - symbol: C  # 6
    coordinates: [  0.314527325430931,  0.857992867234044,  0.441608848034236 ]
    mass: 12.010700
    reduced_to: 6
  - symbol: C  # 7
    coordinates: [  0.185472674569069,  0.142007132765956,  0.941608848034236 ]
    mass: 12.010700
    reduced_to: 7
  - symbol: C  # 8
    coordinates: [  0.685472674569069,  0.357992867234044,  0.058391151965764 ]
    mass: 12.010700
    reduced_to: 8
  - symbol: C  # 9
    coordinates: [  0.048408551584845,  0.241918914608793,  0.340339054406558 ]
    mass: 12.010700
    reduced_to: 9
  - symbol: C  # 10
    coordinates: [  0.548408551584845,  0.258081085391207,  0.659660945593443 ]
    mass: 12.010700
    reduced_to: 10
  - symbol: C  # 11
    coordinates: [  0.951591448415155,  0.741918914608792,  0.159660945593442 ]
    mass: 12.010700
    reduced_to: 11
  - symbol: C  # 12
    coordinates: [  0.451591448415156,  0.758081085391208,  0.840339054406557 ]
    mass: 12.010700
    reduced_to: 12
  - symbol: C  # 13
    coordinates: [  0.951591448415155,  0.758081085391208,  0.659660945593443 ]
    mass: 12.010700
    reduced_to: 13
  - symbol: C  # 14
    coordinates: [  0.451591448415156,  0.741918914608792,  0.340339054406558 ]
    mass: 12.010700
    reduced_to: 14
  - symbol: C  # 15
    coordinates: [  0.048408551584845,  0.258081085391207,  0.840339054406557 ]
    mass: 12.010700
    reduced_to: 15
  - symbol: C  # 16
    coordinates: [  0.548408551584845,  0.241918914608793,  0.159660945593442 ]
    mass: 12.010700
    reduced_to: 16
  - symbol: C  # 17
    coordinates: [  0.150519235393579,  0.380873178690921,  0.212899056033727 ]
    mass: 12.010700
    reduced_to: 17
  - symbol: C  # 18
    coordinates: [  0.650519235393579,  0.119126821309079,  0.787100943966272 ]
    mass: 12.010700
    reduced_to: 18
  - symbol: C  # 19
    coordinates: [  0.849480764606421,  0.880873178690922,  0.287100943966273 ]
    mass: 12.010700
    reduced_to: 19
  - symbol: C  # 20
    coordinates: [  0.349480764606421,  0.619126821309078,  0.712899056033728 ]
    mass: 12.010700
    reduced_to: 20
  - symbol: C  # 21
    coordinates: [  0.849480764606421,  0.619126821309078,  0.787100943966272 ]
    mass: 12.010700
    reduced_to: 21
  - symbol: C  # 22
    coordinates: [  0.349480764606421,  0.880873178690922,  0.212899056033727 ]
    mass: 12.010700
    reduced_to: 22
  - symbol: C  # 23
    coordinates: [  0.150519235393579,  0.119126821309079,  0.712899056033728 ]
    mass: 12.010700
    reduced_to: 23
  - symbol: C  # 24
    coordinates: [  0.650519235393579,  0.380873178690921,  0.287100943966273 ]
    mass: 12.010700
    reduced_to: 24
  - symbol: H  # 25
    coordinates: [  0.243494704415448,  0.287166307116913,  0.425340399549950 ]
    mass: 1.007940
    reduced_to: 25
  - symbol: H  # 26
    coordinates: [  0.743494704415448,  0.212833692883087,  0.574659600450051 ]
    mass: 1.007940
    reduced_to: 26
  - symbol: H  # 27
    coordinates: [  0.756505295584552,  0.787166307116913,  0.074659600450050 ]
    mass: 1.007940
    reduced_to: 27
  - symbol: H  # 28
    coordinates: [  0.256505295584552,  0.712833692883087,  0.925340399549949 ]
    mass: 1.007940
    reduced_to: 28
  - symbol: H  # 29
    coordinates: [  0.756505295584552,  0.712833692883087,  0.574659600450051 ]
    mass: 1.007940
    reduced_to: 29
  - symbol: H  # 30
    coordinates: [  0.256505295584552,  0.787166307116913,  0.425340399549950 ]
    mass: 1.007940
    reduced_to: 30
  - symbol: H  # 31
    coordinates: [  0.243494704415448,  0.212833692883087,  0.925340399549949 ]
    mass: 1.007940
    reduced_to: 31
  - symbol: H  # 32
    coordinates: [  0.743494704415448,  0.287166307116913,  0.074659600450050 ]
    mass: 1.007940
    reduced_to: 32
  - symbol: H  # 33
    coordinates: [  0.204147592816251,  0.409365997759965,  0.527446325548402 ]
    mass: 1.007940
    reduced_to: 33
  - symbol: H  # 34
    coordinates: [  0.704147592816251,  0.090634002240035,  0.472553674451599 ]
    mass: 1.007940
    reduced_to: 34
  - symbol: H  # 35
    coordinates: [  0.795852407183749,  0.909365997759965,  0.972553674451598 ]
    mass: 1.007940
    reduced_to: 35
  - symbol: H  # 36
    coordinates: [  0.295852407183749,  0.590634002240035,  0.027446325548401 ]
    mass: 1.007940
    reduced_to: 36
  - symbol: H  # 37
    coordinates: [  0.795852407183749,  0.590634002240035,  0.472553674451599 ]
    mass: 1.007940
    reduced_to: 37
  - symbol: H  # 38
    coordinates: [  0.295852407183749,  0.909365997759965,  0.527446325548402 ]
    mass: 1.007940
    reduced_to: 38
  - symbol: H  # 39
    coordinates: [  0.204147592816251,  0.090634002240035,  0.027446325548401 ]
    mass: 1.007940
    reduced_to: 39
  - symbol: H  # 40
    coordinates: [  0.704147592816251,  0.409365997759965,  0.972553674451598 ]
    mass: 1.007940
    reduced_to: 40
  - symbol: H  # 41
    coordinates: [  0.969505846626869,  0.209858613056790,  0.354912373330026 ]
    mass: 1.007940
    reduced_to: 41
  - symbol: H  # 42
    coordinates: [  0.469505846626869,  0.290141386943210,  0.645087626669974 ]
    mass: 1.007940
    reduced_to: 42
  - symbol: H  # 43
    coordinates: [  0.030494153373131,  0.709858613056790,  0.145087626669974 ]
    mass: 1.007940
    reduced_to: 43
  - symbol: H  # 44
    coordinates: [  0.530494153373131,  0.790141386943210,  0.854912373330026 ]
    mass: 1.007940
    reduced_to: 44
  - symbol: H  # 45
    coordinates: [  0.030494153373131,  0.790141386943210,  0.645087626669974 ]
    mass: 1.007940
    reduced_to: 45
  - symbol: H  # 46
    coordinates: [  0.530494153373131,  0.709858613056790,  0.354912373330026 ]
    mass: 1.007940
    reduced_to: 46
  - symbol: H  # 47
    coordinates: [  0.969505846626869,  0.290141386943210,  0.854912373330026 ]
    mass: 1.007940
    reduced_to: 47
  - symbol: H  # 48
    coordinates: [  0.469505846626869,  0.209858613056790,  0.145087626669974 ]
    mass: 1.007940
    reduced_to: 48
  - symbol: H  # 49
    coordinates: [  0.099974660779601,  0.166330727990566,  0.319872575294713 ]
    mass: 1.007940
    reduced_to: 49
  - symbol: H  # 50
    coordinates: [  0.599974660779601,  0.333669272009434,  0.680127424705287 ]
    mass: 1.007940
    reduced_to: 50
  - symbol: H  # 51
    coordinates: [  0.900025339220399,  0.666330727990566,  0.180127424705287 ]
    mass: 1.007940
    reduced_to: 51
  - symbol: H  # 52
    coordinates: [  0.400025339220399,  0.833669272009434,  0.819872575294713 ]
    mass: 1.007940
    reduced_to: 52
  - symbol: H  # 53
    coordinates: [  0.900025339220399,  0.833669272009434,  0.680127424705287 ]
    mass: 1.007940
    reduced_to: 53
  - symbol: H  # 54
    coordinates: [  0.400025339220399,  0.666330727990566,  0.319872575294713 ]
    mass: 1.007940
    reduced_to: 54
  - symbol: H  # 55
    coordinates: [  0.099974660779601,  0.333669272009434,  0.819872575294713 ]
    mass: 1.007940
    reduced_to: 55
  - symbol: H  # 56
    coordinates: [  0.599974660779601,  0.166330727990566,  0.180127424705287 ]
    mass: 1.007940
    reduced_to: 56
  - symbol: H  # 57
    coordinates: [  0.207787358755150,  0.311725964958669,  0.187697673140604 ]
    mass: 1.007940
    reduced_to: 57
  - symbol: H  # 58
    coordinates: [  0.707787358755149,  0.188274035041331,  0.812302326859396 ]
    mass: 1.007940
    reduced_to: 58
  - symbol: H  # 59
    coordinates: [  0.792212641244851,  0.811725964958669,  0.312302326859396 ]
    mass: 1.007940
    reduced_to: 59
  - symbol: H  # 60
    coordinates: [  0.292212641244851,  0.688274035041331,  0.687697673140604 ]
    mass: 1.007940
    reduced_to: 60
  - symbol: H  # 61
    coordinates: [  0.792212641244851,  0.688274035041331,  0.812302326859396 ]
    mass: 1.007940
    reduced_to: 61
  - symbol: H  # 62
    coordinates: [  0.292212641244851,  0.811725964958669,  0.187697673140604 ]
    mass: 1.007940
    reduced_to: 62
  - symbol: H  # 63
    coordinates: [  0.207787358755150,  0.188274035041331,  0.687697673140604 ]
    mass: 1.007940
    reduced_to: 63
  - symbol: H  # 64
    coordinates: [  0.707787358755149,  0.311725964958669,  0.312302326859396 ]
    mass: 1.007940
    reduced_to: 64
  - symbol: H  # 65
    coordinates: [  0.145029605781495,  0.447883365373697,  0.137242193954544 ]
    mass: 1.007940
    reduced_to: 65
  - symbol: H  # 66
    coordinates: [  0.645029605781494,  0.052116634626302,  0.862757806045456 ]
    mass: 1.007940
    reduced_to: 66
  - symbol: H  # 67
    coordinates: [  0.854970394218506,  0.947883365373698,  0.362757806045455 ]
    mass: 1.007940
    reduced_to: 67
  - symbol: H  # 68
    coordinates: [  0.354970394218505,  0.552116634626302,  0.637242193954544 ]
    mass: 1.007940
    reduced_to: 68
  - symbol: H  # 69
    coordinates: [  0.854970394218506,  0.552116634626302,  0.862757806045456 ]
    mass: 1.007940
    reduced_to: 69
  - symbol: H  # 70
    coordinates: [  0.354970394218505,  0.947883365373698,  0.137242193954544 ]
    mass: 1.007940
    reduced_to: 70
  - symbol: H  # 71
    coordinates: [  0.145029605781495,  0.052116634626302,  0.637242193954544 ]
    mass: 1.007940
    reduced_to: 71
  - symbol: H  # 72
    coordinates: [  0.645029605781494,  0.447883365373697,  0.362757806045455 ]
    mass: 1.007940
    reduced_to: 72
  - symbol: N  # 73
    coordinates: [  0.180827975570689,  0.436424165315180,  0.331968304034080 ]
    mass: 14.006700
    reduced_to: 73
  - symbol: N  # 74
    coordinates: [  0.680827975570689,  0.063575834684820,  0.668031695965920 ]
    mass: 14.006700
    reduced_to: 74
  - symbol: N  # 75
    coordinates: [  0.819172024429311,  0.936424165315180,  0.168031695965920 ]
    mass: 14.006700
    reduced_to: 75
  - symbol: N  # 76
    coordinates: [  0.319172024429311,  0.563575834684820,  0.831968304034080 ]
    mass: 14.006700
    reduced_to: 76
  - symbol: N  # 77
    coordinates: [  0.819172024429311,  0.563575834684820,  0.668031695965920 ]
    mass: 14.006700
    reduced_to: 77
  - symbol: N  # 78
    coordinates: [  0.319172024429311,  0.936424165315180,  0.331968304034080 ]
    mass: 14.006700
    reduced_to: 78
  - symbol: N  # 79
    coordinates: [  0.180827975570689,  0.063575834684820,  0.831968304034080 ]
    mass: 14.006700
    reduced_to: 79
  - symbol: N  # 80
    coordinates: [  0.680827975570689,  0.436424165315180,  0.168031695965920 ]
    mass: 14.006700
    reduced_to: 80
  - symbol: N  # 81
    coordinates: [  0.086723855473799,  0.299487702621790,  0.454888845310508 ]
    mass: 14.006700
    reduced_to: 81
  - symbol: N  # 82
    coordinates: [  0.586723855473798,  0.200512297378210,  0.545111154689492 ]
    mass: 14.006700
    reduced_to: 82
  - symbol: N  # 83
    coordinates: [  0.913276144526202,  0.799487702621789,  0.045111154689492 ]
    mass: 14.006700
    reduced_to: 83
  - symbol: N  # 84
    coordinates: [  0.413276144526201,  0.700512297378211,  0.954888845310508 ]
    mass: 14.006700
    reduced_to: 84
  - symbol: N  # 85
    coordinates: [  0.913276144526202,  0.700512297378211,  0.545111154689492 ]
    mass: 14.006700
    reduced_to: 85
  - symbol: N  # 86
    coordinates: [  0.413276144526201,  0.799487702621789,  0.454888845310508 ]
    mass: 14.006700
    reduced_to: 86
  - symbol: N  # 87
    coordinates: [  0.086723855473799,  0.200512297378210,  0.954888845310508 ]
    mass: 14.006700
    reduced_to: 87
  - symbol: N  # 88
    coordinates: [  0.586723855473798,  0.299487702621790,  0.045111154689492 ]
    mass: 14.006700
    reduced_to: 88
  - symbol: N  # 89
    coordinates: [  0.052624951632583,  0.322027716567976,  0.231917111915901 ]
    mass: 14.006700
    reduced_to: 89
  - symbol: N  # 90
    coordinates: [  0.552624951632583,  0.177972283432025,  0.768082888084098 ]
    mass: 14.006700
    reduced_to: 90
  - symbol: N  # 91
    coordinates: [  0.947375048367417,  0.822027716567975,  0.268082888084099 ]
    mass: 14.006700
    reduced_to: 91
  - symbol: N  # 92
    coordinates: [  0.447375048367417,  0.677972283432025,  0.731917111915902 ]
    mass: 14.006700
    reduced_to: 92
  - symbol: N  # 93
    coordinates: [  0.947375048367417,  0.677972283432025,  0.768082888084098 ]
    mass: 14.006700
    reduced_to: 93
  - symbol: N  # 94
    coordinates: [  0.447375048367417,  0.822027716567975,  0.231917111915901 ]
    mass: 14.006700
    reduced_to: 94
  - symbol: N  # 95
    coordinates: [  0.052624951632583,  0.177972283432025,  0.731917111915902 ]
    mass: 14.006700
    reduced_to: 95
  - symbol: N  # 96
    coordinates: [  0.552624951632583,  0.322027716567976,  0.268082888084099 ]
    mass: 14.006700
    reduced_to: 96
  - symbol: N  # 97
    coordinates: [  0.229539782378322,  0.543567440051163,  0.333719056420602 ]
    mass: 14.006700
    reduced_to: 97
  - symbol: N  # 98
    coordinates: [  0.729539782378322,  0.956432559948837,  0.666280943579399 ]
    mass: 14.006700
    reduced_to: 98
  - symbol: N  # 99
    coordinates: [  0.770460217621678,  0.043567440051163,  0.166280943579399 ]
    mass: 14.006700
    reduced_to: 99
  - symbol: N  # 100
    coordinates: [  0.270460217621678,  0.456432559948837,  0.833719056420601 ]
    mass: 14.006700
    reduced_to: 100
  - symbol: N  # 101
    coordinates: [  0.770460217621678,  0.456432559948837,  0.666280943579399 ]
    mass: 14.006700
    reduced_to: 101
  - symbol: N  # 102
    coordinates: [  0.270460217621678,  0.043567440051163,  0.333719056420602 ]
    mass: 14.006700
    reduced_to: 102
  - symbol: N  # 103
    coordinates: [  0.229539782378322,  0.956432559948837,  0.833719056420601 ]
    mass: 14.006700
    reduced_to: 103
  - symbol: N  # 104
    coordinates: [  0.729539782378322,  0.543567440051163,  0.166280943579399 ]
    mass: 14.006700
    reduced_to: 104
  - symbol: N  # 105
    coordinates: [  0.014322172412134,  0.353413670569723,  0.534380829930184 ]
    mass: 14.006700
    reduced_to: 105
  - symbol: N  # 106
    coordinates: [  0.514322172412134,  0.146586329430277,  0.465619170069817 ]
    mass: 14.006700
    reduced_to: 106
  - symbol: N  # 107
    coordinates: [  0.985677827587866,  0.853413670569723,  0.965619170069816 ]
    mass: 14.006700
    reduced_to: 107
  - symbol: N  # 108
    coordinates: [  0.485677827587866,  0.646586329430277,  0.034380829930183 ]
    mass: 14.006700
    reduced_to: 108
  - symbol: N  # 109
    coordinates: [  0.985677827587866,  0.646586329430277,  0.465619170069817 ]
    mass: 14.006700
    reduced_to: 109
  - symbol: N  # 110
    coordinates: [  0.485677827587866,  0.853413670569723,  0.534380829930184 ]
    mass: 14.006700
    reduced_to: 110
  - symbol: N  # 111
    coordinates: [  0.014322172412134,  0.146586329430277,  0.034380829930183 ]
    mass: 14.006700
    reduced_to: 111
  - symbol: N  # 112
    coordinates: [  0.514322172412134,  0.353413670569723,  0.965619170069816 ]
    mass: 14.006700
    reduced_to: 112
  - symbol: N  # 113
    coordinates: [  0.963946141376701,  0.388713123950231,  0.203285020520594 ]
    mass: 14.006700
    reduced_to: 113
  - symbol: N  # 114
    coordinates: [  0.463946141376701,  0.111286876049769,  0.796714979479406 ]
    mass: 14.006700
    reduced_to: 114
  - symbol: N  # 115
    coordinates: [  0.036053858623299,  0.888713123950231,  0.296714979479406 ]
    mass: 14.006700
    reduced_to: 115
  - symbol: N  # 116
    coordinates: [  0.536053858623299,  0.611286876049769,  0.703285020520594 ]
    mass: 14.006700
    reduced_to: 116
  - symbol: N  # 117
    coordinates: [  0.036053858623299,  0.611286876049769,  0.796714979479406 ]
    mass: 14.006700
    reduced_to: 117
  - symbol: N  # 118
    coordinates: [  0.536053858623299,  0.888713123950231,  0.203285020520594 ]
    mass: 14.006700
    reduced_to: 118
  - symbol: N  # 119
    coordinates: [  0.963946141376701,  0.111286876049769,  0.703285020520594 ]
    mass: 14.006700
    reduced_to: 119
  - symbol: N  # 120
    coordinates: [  0.463946141376701,  0.388713123950231,  0.296714979479406 ]
    mass: 14.006700
    reduced_to: 120
  - symbol: O  # 121
    coordinates: [  0.231105476858546,  0.601528849755657,  0.233943648054306 ]
    mass: 15.999400
    reduced_to: 121
  - symbol: O  # 122
    coordinates: [  0.731105476858546,  0.898471150244343,  0.766056351945694 ]
    mass: 15.999400
    reduced_to: 122
  - symbol: O  # 123
    coordinates: [  0.768894523141454,  0.101528849755657,  0.266056351945694 ]
    mass: 15.999400
    reduced_to: 123
  - symbol: O  # 124
    coordinates: [  0.268894523141454,  0.398471150244343,  0.733943648054306 ]
    mass: 15.999400
    reduced_to: 124
  - symbol: O  # 125
    coordinates: [  0.768894523141454,  0.398471150244343,  0.766056351945694 ]
    mass: 15.999400
    reduced_to: 125
  - symbol: O  # 126
    coordinates: [  0.268894523141454,  0.101528849755657,  0.233943648054306 ]
    mass: 15.999400
    reduced_to: 126
  - symbol: O  # 127
    coordinates: [  0.231105476858546,  0.898471150244343,  0.733943648054306 ]
    mass: 15.999400
    reduced_to: 127
  - symbol: O  # 128
    coordinates: [  0.731105476858546,  0.601528849755657,  0.266056351945694 ]
    mass: 15.999400
    reduced_to: 128
  - symbol: O  # 129
    coordinates: [  0.267808343301187,  0.575400158370371,  0.435188516484944 ]
    mass: 15.999400
    reduced_to: 129
  - symbol: O  # 130
    coordinates: [  0.767808343301187,  0.924599841629629,  0.564811483515056 ]
    mass: 15.999400
    reduced_to: 130
  - symbol: O  # 131
    coordinates: [  0.732191656698813,  0.075400158370371,  0.064811483515056 ]
    mass: 15.999400
    reduced_to: 131
  - symbol: O  # 132
    coordinates: [  0.232191656698813,  0.424599841629629,  0.935188516484944 ]
    mass: 15.999400
    reduced_to: 132
  - symbol: O  # 133
    coordinates: [  0.732191656698813,  0.424599841629629,  0.564811483515056 ]
    mass: 15.999400
    reduced_to: 133
  - symbol: O  # 134
    coordinates: [  0.232191656698813,  0.075400158370371,  0.435188516484944 ]
    mass: 15.999400
    reduced_to: 134
  - symbol: O  # 135
    coordinates: [  0.267808343301187,  0.924599841629629,  0.935188516484944 ]
    mass: 15.999400
    reduced_to: 135
  - symbol: O  # 136
    coordinates: [  0.767808343301187,  0.575400158370371,  0.064811483515056 ]
    mass: 15.999400
    reduced_to: 136
  - symbol: O  # 137
    coordinates: [  0.926797995551245,  0.313142154585259,  0.531648231194199 ]
    mass: 15.999400
    reduced_to: 137
  - symbol: O  # 138
    coordinates: [  0.426797995551245,  0.186857845414741,  0.468351768805801 ]
    mass: 15.999400
    reduced_to: 138
  - symbol: O  # 139
    coordinates: [  0.073202004448755,  0.813142154585260,  0.968351768805801 ]
    mass: 15.999400
    reduced_to: 139
  - symbol: O  # 140
    coordinates: [  0.573202004448755,  0.686857845414740,  0.031648231194199 ]
    mass: 15.999400
    reduced_to: 140
  - symbol: O  # 141
    coordinates: [  0.073202004448755,  0.686857845414740,  0.468351768805801 ]
    mass: 15.999400
    reduced_to: 141
  - symbol: O  # 142
    coordinates: [  0.573202004448755,  0.813142154585260,  0.531648231194199 ]
    mass: 15.999400
    reduced_to: 142
  - symbol: O  # 143
    coordinates: [  0.926797995551245,  0.186857845414741,  0.031648231194199 ]
    mass: 15.999400
    reduced_to: 143
  - symbol: O  # 144
    coordinates: [  0.426797995551245,  0.313142154585259,  0.968351768805801 ]
    mass: 15.999400
    reduced_to: 144
  - symbol: O  # 145
    coordinates: [  0.045694359601313,  0.431979706231780,  0.605934668136195 ]
    mass: 15.999400
    reduced_to: 145
  - symbol: O  # 146
    coordinates: [  0.545694359601313,  0.068020293768220,  0.394065331863806 ]
    mass: 15.999400
    reduced_to: 146
  - symbol: O  # 147
    coordinates: [  0.954305640398687,  0.931979706231780,  0.894065331863805 ]
    mass: 15.999400
    reduced_to: 147
  - symbol: O  # 148
    coordinates: [  0.454305640398687,  0.568020293768220,  0.105934668136194 ]
    mass: 15.999400
    reduced_to: 148
  - symbol: O  # 149
    coordinates: [  0.954305640398687,  0.568020293768220,  0.394065331863806 ]
    mass: 15.999400
    reduced_to: 149
  - symbol: O  # 150
    coordinates: [  0.454305640398687,  0.931979706231780,  0.605934668136195 ]
    mass: 15.999400
    reduced_to: 150
  - symbol: O  # 151
    coordinates: [  0.045694359601313,  0.068020293768220,  0.105934668136194 ]
    mass: 15.999400
    reduced_to: 151
  - symbol: O  # 152
    coordinates: [  0.545694359601313,  0.431979706231780,  0.894065331863805 ]
    mass: 15.999400
    reduced_to: 152
  - symbol: O  # 153
    coordinates: [  0.882698796212756,  0.353271022964953,  0.248674148641504 ]
    mass: 15.999400
    reduced_to: 153
  - symbol: O  # 154
    coordinates: [  0.382698796212755,  0.146728977035047,  0.751325851358496 ]
    mass: 15.999400
    reduced_to: 154
  - symbol: O  # 155
    coordinates: [  0.117301203787244,  0.853271022964953,  0.251325851358496 ]
    mass: 15.999400
    reduced_to: 155
  - symbol: O  # 156
    coordinates: [  0.617301203787244,  0.646728977035047,  0.748674148641504 ]
    mass: 15.999400
    reduced_to: 156
  - symbol: O  # 157
    coordinates: [  0.117301203787244,  0.646728977035047,  0.751325851358496 ]
    mass: 15.999400
    reduced_to: 157
  - symbol: O  # 158
    coordinates: [  0.617301203787244,  0.853271022964953,  0.248674148641504 ]
    mass: 15.999400
    reduced_to: 158
  - symbol: O  # 159
    coordinates: [  0.882698796212756,  0.146728977035047,  0.748674148641504 ]
    mass: 15.999400
    reduced_to: 159
  - symbol: O  # 160
    coordinates: [  0.382698796212755,  0.353271022964953,  0.251325851358496 ]
    mass: 15.999400
    reduced_to: 160
  - symbol: O  # 161
    coordinates: [  0.974696789635903,  0.471920938625396,  0.129482736459420 ]
    mass: 15.999400
    reduced_to: 161
  - symbol: O  # 162
    coordinates: [  0.474696789635902,  0.028079061374605,  0.870517263540579 ]
    mass: 15.999400
    reduced_to: 162
  - symbol: O  # 163
    coordinates: [  0.025303210364097,  0.971920938625395,  0.370517263540580 ]
    mass: 15.999400
    reduced_to: 163
  - symbol: O  # 164
    coordinates: [  0.525303210364097,  0.528079061374605,  0.629482736459421 ]
    mass: 15.999400
    reduced_to: 164
  - symbol: O  # 165
    coordinates: [  0.025303210364097,  0.528079061374605,  0.870517263540579 ]
    mass: 15.999400
    reduced_to: 165
  - symbol: O  # 166
    coordinates: [  0.525303210364097,  0.971920938625395,  0.129482736459420 ]
    mass: 15.999400
    reduced_to: 166
  - symbol: O  # 167
    coordinates: [  0.974696789635903,  0.028079061374605,  0.629482736459421 ]
    mass: 15.999400
    reduced_to: 167
  - symbol: O  # 168
    coordinates: [  0.474696789635902,  0.471920938625396,  0.370517263540580 ]
    mass: 15.999400
    reduced_to: 168

supercell:
  lattice:
  - [    12.964756477379408,     0.000000000000000,     0.000000000000000 ] # a
  - [     0.000000000000000,    11.197691004229258,     0.000000000000000 ] # b
  - [     0.000000000000000,     0.000000000000000,    10.506501466630629 ] # c
  points:
  - symbol: C  # 1
    coordinates: [  0.185472674569069,  0.357992867234044,  0.441608848034236 ]
    mass: 12.010700
    reduced_to: 1
  - symbol: C  # 2
    coordinates: [  0.685472674569069,  0.142007132765956,  0.558391151965764 ]
    mass: 12.010700
    reduced_to: 2
  - symbol: C  # 3
    coordinates: [  0.814527325430931,  0.857992867234044,  0.058391151965764 ]
    mass: 12.010700
    reduced_to: 3
  - symbol: C  # 4
    coordinates: [  0.314527325430931,  0.642007132765956,  0.941608848034236 ]
    mass: 12.010700
    reduced_to: 4
  - symbol: C  # 5
    coordinates: [  0.814527325430931,  0.642007132765956,  0.558391151965764 ]
    mass: 12.010700
    reduced_to: 5
  - symbol: C  # 6
    coordinates: [  0.314527325430931,  0.857992867234044,  0.441608848034236 ]
    mass: 12.010700
    reduced_to: 6
  - symbol: C  # 7
    coordinates: [  0.185472674569069,  0.142007132765956,  0.941608848034236 ]
    mass: 12.010700
    reduced_to: 7
  - symbol: C  # 8
    coordinates: [  0.685472674569069,  0.357992867234044,  0.058391151965764 ]
    mass: 12.010700
    reduced_to: 8
  - symbol: C  # 9
    coordinates: [  0.048408551584845,  0.241918914608793,  0.340339054406558 ]
    mass: 12.010700
    reduced_to: 9
  - symbol: C  # 10
    coordinates: [  0.548408551584845,  0.258081085391207,  0.659660945593443 ]
    mass: 12.010700
    reduced_to: 10
  - symbol: C  # 11
    coordinates: [  0.951591448415155,  0.741918914608792,  0.159660945593442 ]
    mass: 12.010700
    reduced_to: 11
  - symbol: C  # 12
    coordinates: [  0.451591448415156,  0.758081085391208,  0.840339054406557 ]
    mass: 12.010700
    reduced_to: 12
  - symbol: C  # 13
    coordinates: [  0.951591448415155,  0.758081085391208,  0.659660945593443 ]
    mass: 12.010700
    reduced_to: 13
  - symbol: C  # 14
    coordinates: [  0.451591448415156,  0.741918914608792,  0.340339054406558 ]
    mass: 12.010700
    reduced_to: 14
  - symbol: C  # 15
    coordinates: [  0.048408551584845,  0.258081085391207,  0.840339054406557 ]
    mass: 12.010700
    reduced_to: 15
  - symbol: C  # 16
    coordinates: [  0.548408551584845,  0.241918914608793,  0.159660945593442 ]
    mass: 12.010700
    reduced_to: 16
  - symbol: C  # 17
    coordinates: [  0.150519235393579,  0.380873178690921,  0.212899056033727 ]
    mass: 12.010700
    reduced_to: 17
  - symbol: C  # 18
    coordinates: [  0.650519235393579,  0.119126821309079,  0.787100943966272 ]
    mass: 12.010700
    reduced_to: 18
  - symbol: C  # 19
    coordinates: [  0.849480764606421,  0.880873178690922,  0.287100943966273 ]
    mass: 12.010700
    reduced_to: 19
  - symbol: C  # 20
    coordinates: [  0.349480764606421,  0.619126821309078,  0.712899056033728 ]
    mass: 12.010700
    reduced_to: 20
  - symbol: C  # 21
    coordinates: [  0.849480764606421,  0.619126821309078,  0.787100943966272 ]
    mass: 12.010700
    reduced_to: 21
  - symbol: C  # 22
    coordinates: [  0.349480764606421,  0.880873178690922,  0.212899056033727 ]
    mass: 12.010700
    reduced_to: 22
  - symbol: C  # 23
    coordinates: [  0.150519235393579,  0.119126821309079,  0.712899056033728 ]
    mass: 12.010700
    reduced_to: 23
  - symbol: C  # 24
    coordinates: [  0.650519235393579,  0.380873178690921,  0.287100943966273 ]
    mass: 12.010700
    reduced_to: 24
  - symbol: H  # 25
    coordinates: [  0.243494704415448,  0.287166307116913,  0.425340399549950 ]
    mass: 1.007940
    reduced_to: 25
  - symbol: H  # 26
    coordinates: [  0.743494704415448,  0.212833692883087,  0.574659600450051 ]
    mass: 1.007940
    reduced_to: 26
  - symbol: H  # 27
    coordinates: [  0.756505295584552,  0.787166307116913,  0.074659600450050 ]
    mass: 1.007940
    reduced_to: 27
  - symbol: H  # 28
    coordinates: [  0.256505295584552,  0.712833692883087,  0.925340399549949 ]
    mass: 1.007940
    reduced_to: 28
  - symbol: H  # 29
    coordinates: [  0.756505295584552,  0.712833692883087,  0.574659600450051 ]
    mass: 1.007940
    reduced_to: 29
  - symbol: H  # 30
    coordinates: [  0.256505295584552,  0.787166307116913,  0.425340399549950 ]
    mass: 1.007940
    reduced_to: 30
  - symbol: H  # 31
    coordinates: [  0.243494704415448,  0.212833692883087,  0.925340399549949 ]
    mass: 1.007940
    reduced_to: 31
  - symbol: H  # 32
    coordinates: [  0.743494704415448,  0.287166307116913,  0.074659600450050 ]
    mass: 1.007940
    reduced_to: 32
  - symbol: H  # 33
    coordinates: [  0.204147592816251,  0.409365997759965,  0.527446325548402 ]
    mass: 1.007940
    reduced_to: 33
  - symbol: H  # 34
    coordinates: [  0.704147592816251,  0.090634002240035,  0.472553674451599 ]
    mass: 1.007940
    reduced_to: 34
  - symbol: H  # 35
    coordinates: [  0.795852407183749,  0.909365997759965,  0.972553674451598 ]
    mass: 1.007940
    reduced_to: 35
  - symbol: H  # 36
    coordinates: [  0.295852407183749,  0.590634002240035,  0.027446325548401 ]
    mass: 1.007940
    reduced_to: 36
  - symbol: H  # 37
    coordinates: [  0.795852407183749,  0.590634002240035,  0.472553674451599 ]
    mass: 1.007940
    reduced_to: 37
  - symbol: H  # 38
    coordinates: [  0.295852407183749,  0.909365997759965,  0.527446325548402 ]
    mass: 1.007940
    reduced_to: 38
  - symbol: H  # 39
    coordinates: [  0.204147592816251,  0.090634002240035,  0.027446325548401 ]
    mass: 1.007940
    reduced_to: 39
  - symbol: H  # 40
    coordinates: [  0.704147592816251,  0.409365997759965,  0.972553674451598 ]
    mass: 1.007940
    reduced_to: 40
  - symbol: H  # 41
    coordinates: [  0.969505846626869,  0.209858613056790,  0.354912373330026 ]
    mass: 1.007940
    reduced_to: 41
  - symbol: H  # 42
    coordinates: [  0.469505846626869,  0.290141386943210,  0.645087626669974 ]
    mass: 1.007940
    reduced_to: 42
  - symbol: H  # 43
    coordinates: [  0.030494153373131,  0.709858613056790,  0.145087626669974 ]
    mass: 1.007940
    reduced_to: 43
  - symbol: H  # 44
    coordinates: [  0.530494153373131,  0.790141386943210,  0.854912373330026 ]
    mass: 1.007940
    reduced_to: 44
  - symbol: H  # 45
    coordinates: [  0.030494153373131,  0.790141386943210,  0.645087626669974 ]
    mass: 1.007940
    reduced_to: 45
  - symbol: H  # 46
    coordinates: [  0.530494153373131,  0.709858613056790,  0.354912373330026 ]
    mass: 1.007940
    reduced_to: 46
  - symbol: H  # 47
    coordinates: [  0.969505846626869,  0.290141386943210,  0.854912373330026 ]
    mass: 1.007940
    reduced_to: 47
  - symbol: H  # 48
    coordinates: [  0.469505846626869,  0.209858613056790,  0.145087626669974 ]
    mass: 1.007940
    reduced_to: 48
  - symbol: H  # 49
    coordinates: [  0.099974660779601,  0.166330727990566,  0.319872575294713 ]
    mass: 1.007940
    reduced_to: 49
  - symbol: H  # 50
    coordinates: [  0.599974660779601,  0.333669272009434,  0.680127424705287 ]
    mass: 1.007940
    reduced_to: 50
  - symbol: H  # 51
    coordinates: [  0.900025339220399,  0.666330727990566,  0.180127424705287 ]
    mass: 1.007940
    reduced_to: 51
  - symbol: H  # 52
    coordinates: [  0.400025339220399,  0.833669272009434,  0.819872575294713 ]
    mass: 1.007940
    reduced_to: 52
  - symbol: H  # 53
    coordinates: [  0.900025339220399,  0.833669272009434,  0.680127424705287 ]
    mass: 1.007940
    reduced_to: 53
  - symbol: H  # 54
    coordinates: [  0.400025339220399,  0.666330727990566,  0.319872575294713 ]
    mass: 1.007940
    reduced_to: 54
  - symbol: H  # 55
    coordinates: [  0.099974660779601,  0.333669272009434,  0.819872575294713 ]
    mass: 1.007940
    reduced_to: 55
  - symbol: H  # 56
    coordinates: [  0.599974660779601,  0.166330727990566,  0.180127424705287 ]
    mass: 1.007940
    reduced_to: 56
  - symbol: H  # 57
    coordinates: [  0.207787358755150,  0.311725964958669,  0.187697673140604 ]
    mass: 1.007940
    reduced_to: 57
  - symbol: H  # 58
    coordinates: [  0.707787358755149,  0.188274035041331,  0.812302326859396 ]
    mass: 1.007940
    reduced_to: 58
  - symbol: H  # 59
    coordinates: [  0.792212641244851,  0.811725964958669,  0.312302326859396 ]
    mass: 1.007940
    reduced_to: 59
  - symbol: H  # 60
    coordinates: [  0.292212641244851,  0.688274035041331,  0.687697673140604 ]
    mass: 1.007940
    reduced_to: 60
  - symbol: H  # 61
    coordinates: [  0.792212641244851,  0.688274035041331,  0.812302326859396 ]
    mass: 1.007940
    reduced_to: 61
  - symbol: H  # 62
    coordinates: [  0.292212641244851,  0.811725964958669,  0.187697673140604 ]
    mass: 1.007940
    reduced_to: 62
  - symbol: H  # 63
    coordinates: [  0.207787358755150,  0.188274035041331,  0.687697673140604 ]
    mass: 1.007940
    reduced_to: 63
  - symbol: H  # 64
    coordinates: [  0.707787358755149,  0.311725964958669,  0.312302326859396 ]
    mass: 1.007940
    reduced_to: 64
  - symbol: H  # 65
    coordinates: [  0.145029605781495,  0.447883365373697,  0.137242193954544 ]
    mass: 1.007940
    reduced_to: 65
  - symbol: H  # 66
    coordinates: [  0.645029605781494,  0.052116634626302,  0.862757806045456 ]
    mass: 1.007940
    reduced_to: 66
  - symbol: H  # 67
    coordinates: [  0.854970394218506,  0.947883365373698,  0.362757806045455 ]
    mass: 1.007940
    reduced_to: 67
  - symbol: H  # 68
    coordinates: [  0.354970394218505,  0.552116634626302,  0.637242193954544 ]
    mass: 1.007940
    reduced_to: 68
  - symbol: H  # 69
    coordinates: [  0.854970394218506,  0.552116634626302,  0.862757806045456 ]
    mass: 1.007940
    reduced_to: 69
  - symbol: H  # 70
    coordinates: [  0.354970394218505,  0.947883365373698,  0.137242193954544 ]
    mass: 1.007940
    reduced_to: 70
  - symbol: H  # 71
    coordinates: [  0.145029605781495,  0.052116634626302,  0.637242193954544 ]
    mass: 1.007940
    reduced_to: 71
  - symbol: H  # 72
    coordinates: [  0.645029605781494,  0.447883365373697,  0.362757806045455 ]
    mass: 1.007940
    reduced_to: 72
  - symbol: N  # 73
    coordinates: [  0.180827975570689,  0.436424165315180,  0.331968304034080 ]
    mass: 14.006700
    reduced_to: 73
  - symbol: N  # 74
    coordinates: [  0.680827975570689,  0.063575834684820,  0.668031695965920 ]
    mass: 14.006700
    reduced_to: 74
  - symbol: N  # 75
    coordinates: [  0.819172024429311,  0.936424165315180,  0.168031695965920 ]
    mass: 14.006700
    reduced_to: 75
  - symbol: N  # 76
    coordinates: [  0.319172024429311,  0.563575834684820,  0.831968304034080 ]
    mass: 14.006700
    reduced_to: 76
  - symbol: N  # 77
    coordinates: [  0.819172024429311,  0.563575834684820,  0.668031695965920 ]
    mass: 14.006700
    reduced_to: 77
  - symbol: N  # 78
    coordinates: [  0.319172024429311,  0.936424165315180,  0.331968304034080 ]
    mass: 14.006700
    reduced_to: 78
  - symbol: N  # 79
    coordinates: [  0.180827975570689,  0.063575834684820,  0.831968304034080 ]
    mass: 14.006700
    reduced_to: 79
  - symbol: N  # 80
    coordinates: [  0.680827975570689,  0.436424165315180,  0.168031695965920 ]
    mass: 14.006700
    reduced_to: 80
  - symbol: N  # 81
    coordinates: [  0.086723855473799,  0.299487702621790,  0.454888845310508 ]
    mass: 14.006700
    reduced_to: 81
  - symbol: N  # 82
    coordinates: [  0.586723855473798,  0.200512297378210,  0.545111154689492 ]
    mass: 14.006700
    reduced_to: 82
  - symbol: N  # 83
    coordinates: [  0.913276144526202,  0.799487702621789,  0.045111154689492 ]
    mass: 14.006700
    reduced_to: 83
  - symbol: N  # 84
    coordinates: [  0.413276144526201,  0.700512297378211,  0.954888845310508 ]
    mass: 14.006700
    reduced_to: 84
  - symbol: N  # 85
    coordinates: [  0.913276144526202,  0.700512297378211,  0.545111154689492 ]
    mass: 14.006700
    reduced_to: 85
  - symbol: N  # 86
    coordinates: [  0.413276144526201,  0.799487702621789,  0.454888845310508 ]
    mass: 14.006700
    reduced_to: 86
  - symbol: N  # 87
    coordinates: [  0.086723855473799,  0.200512297378210,  0.954888845310508 ]
    mass: 14.006700
    reduced_to: 87
  - symbol: N  # 88
    coordinates: [  0.586723855473798,  0.299487702621790,  0.045111154689492 ]
    mass: 14.006700
    reduced_to: 88
  - symbol: N  # 89
    coordinates: [  0.052624951632583,  0.322027716567976,  0.231917111915901 ]
    mass: 14.006700
    reduced_to: 89
  - symbol: N  # 90
    coordinates: [  0.552624951632583,  0.177972283432025,  0.768082888084098 ]
    mass: 14.006700
    reduced_to: 90
  - symbol: N  # 91
    coordinates: [  0.947375048367417,  0.822027716567975,  0.268082888084099 ]
    mass: 14.006700
    reduced_to: 91
  - symbol: N  # 92
    coordinates: [  0.447375048367417,  0.677972283432025,  0.731917111915902 ]
    mass: 14.006700
    reduced_to: 92
  - symbol: N  # 93
    coordinates: [  0.947375048367417,  0.677972283432025,  0.768082888084098 ]
    mass: 14.006700
    reduced_to: 93
  - symbol: N  # 94
    coordinates: [  0.447375048367417,  0.822027716567975,  0.231917111915901 ]
    mass: 14.006700
    reduced_to: 94
  - symbol: N  # 95
    coordinates: [  0.052624951632583,  0.177972283432025,  0.731917111915902 ]
    mass: 14.006700
    reduced_to: 95
  - symbol: N  # 96
    coordinates: [  0.552624951632583,  0.322027716567976,  0.268082888084099 ]
    mass: 14.006700
    reduced_to: 96
  - symbol: N  # 97
    coordinates: [  0.229539782378322,  0.543567440051163,  0.333719056420602 ]
    mass: 14.006700
    reduced_to: 97
  - symbol: N  # 98
    coordinates: [  0.729539782378322,  0.956432559948837,  0.666280943579399 ]
    mass: 14.006700
    reduced_to: 98
  - symbol: N  # 99
    coordinates: [  0.770460217621678,  0.043567440051163,  0.166280943579399 ]
    mass: 14.006700
    reduced_to: 99
  - symbol: N  # 100
    coordinates: [  0.270460217621678,  0.456432559948837,  0.833719056420601 ]
    mass: 14.006700
    reduced_to: 100
  - symbol: N  # 101
    coordinates: [  0.770460217621678,  0.456432559948837,  0.666280943579399 ]
    mass: 14.006700
    reduced_to: 101
  - symbol: N  # 102
    coordinates: [  0.270460217621678,  0.043567440051163,  0.333719056420602 ]
    mass: 14.006700
    reduced_to: 102
  - symbol: N  # 103
    coordinates: [  0.229539782378322,  0.956432559948837,  0.833719056420601 ]
    mass: 14.006700
    reduced_to: 103
  - symbol: N  # 104
    coordinates: [  0.729539782378322,  0.543567440051163,  0.166280943579399 ]
    mass: 14.006700
    reduced_to: 104
  - symbol: N  # 105
    coordinates: [  0.014322172412134,  0.353413670569723,  0.534380829930184 ]
    mass: 14.006700
    reduced_to: 105
  - symbol: N  # 106
    coordinates: [  0.514322172412134,  0.146586329430277,  0.465619170069817 ]
    mass: 14.006700
    reduced_to: 106
  - symbol: N  # 107
    coordinates: [  0.985677827587866,  0.853413670569723,  0.965619170069816 ]
    mass: 14.006700
    reduced_to: 107
  - symbol: N  # 108
    coordinates: [  0.485677827587866,  0.646586329430277,  0.034380829930183 ]
    mass: 14.006700
    reduced_to: 108
  - symbol: N  # 109
    coordinates: [  0.985677827587866,  0.646586329430277,  0.465619170069817 ]
    mass: 14.006700
    reduced_to: 109
  - symbol: N  # 110
    coordinates: [  0.485677827587866,  0.853413670569723,  0.534380829930184 ]
    mass: 14.006700
    reduced_to: 110
  - symbol: N  # 111
    coordinates: [  0.014322172412134,  0.146586329430277,  0.034380829930183 ]
    mass: 14.006700
    reduced_to: 111
  - symbol: N  # 112
    coordinates: [  0.514322172412134,  0.353413670569723,  0.965619170069816 ]
    mass: 14.006700
    reduced_to: 112
  - symbol: N  # 113
    coordinates: [  0.963946141376701,  0.388713123950231,  0.203285020520594 ]
    mass: 14.006700
    reduced_to: 113
  - symbol: N  # 114
    coordinates: [  0.463946141376701,  0.111286876049769,  0.796714979479406 ]
    mass: 14.006700
    reduced_to: 114
  - symbol: N  # 115
    coordinates: [  0.036053858623299,  0.888713123950231,  0.296714979479406 ]
    mass: 14.006700
    reduced_to: 115
  - symbol: N  # 116
    coordinates: [  0.536053858623299,  0.611286876049769,  0.703285020520594 ]
    mass: 14.006700
    reduced_to: 116
  - symbol: N  # 117
    coordinates: [  0.036053858623299,  0.611286876049769,  0.796714979479406 ]
    mass: 14.006700
    reduced_to: 117
  - symbol: N  # 118
    coordinates: [  0.536053858623299,  0.888713123950231,  0.203285020520594 ]
    mass: 14.006700
    reduced_to: 118
  - symbol: N  # 119
    coordinates: [  0.963946141376701,  0.111286876049769,  0.703285020520594 ]
    mass: 14.006700
    reduced_to: 119
  - symbol: N  # 120
    coordinates: [  0.463946141376701,  0.388713123950231,  0.296714979479406 ]
    mass: 14.006700
    reduced_to: 120
  - symbol: O  # 121
    coordinates: [  0.231105476858546,  0.601528849755657,  0.233943648054306 ]
    mass: 15.999400
    reduced_to: 121
  - symbol: O  # 122
    coordinates: [  0.731105476858546,  0.898471150244343,  0.766056351945694 ]
    mass: 15.999400
    reduced_to: 122
  - symbol: O  # 123
    coordinates: [  0.768894523141454,  0.101528849755657,  0.266056351945694 ]
    mass: 15.999400
    reduced_to: 123
  - symbol: O  # 124
    coordinates: [  0.268894523141454,  0.398471150244343,  0.733943648054306 ]
    mass: 15.999400
    reduced_to: 124
  - symbol: O  # 125
    coordinates: [  0.768894523141454,  0.398471150244343,  0.766056351945694 ]
    mass: 15.999400
    reduced_to: 125
  - symbol: O  # 126
    coordinates: [  0.268894523141454,  0.101528849755657,  0.233943648054306 ]
    mass: 15.999400
    reduced_to: 126
  - symbol: O  # 127
    coordinates: [  0.231105476858546,  0.898471150244343,  0.733943648054306 ]
    mass: 15.999400
    reduced_to: 127
  - symbol: O  # 128
    coordinates: [  0.731105476858546,  0.601528849755657,  0.266056351945694 ]
    mass: 15.999400
    reduced_to: 128
  - symbol: O  # 129
    coordinates: [  0.267808343301187,  0.575400158370371,  0.435188516484944 ]
    mass: 15.999400
    reduced_to: 129
  - symbol: O  # 130
    coordinates: [  0.767808343301187,  0.924599841629629,  0.564811483515056 ]
    mass: 15.999400
    reduced_to: 130
  - symbol: O  # 131
    coordinates: [  0.732191656698813,  0.075400158370371,  0.064811483515056 ]
    mass: 15.999400
    reduced_to: 131
  - symbol: O  # 132
    coordinates: [  0.232191656698813,  0.424599841629629,  0.935188516484944 ]
    mass: 15.999400
    reduced_to: 132
  - symbol: O  # 133
    coordinates: [  0.732191656698813,  0.424599841629629,  0.564811483515056 ]
    mass: 15.999400
    reduced_to: 133
  - symbol: O  # 134
    coordinates: [  0.232191656698813,  0.075400158370371,  0.435188516484944 ]
    mass: 15.999400
    reduced_to: 134
  - symbol: O  # 135
    coordinates: [  0.267808343301187,  0.924599841629629,  0.935188516484944 ]
    mass: 15.999400
    reduced_to: 135
  - symbol: O  # 136
    coordinates: [  0.767808343301187,  0.575400158370371,  0.064811483515056 ]
    mass: 15.999400
    reduced_to: 136
  - symbol: O  # 137
    coordinates: [  0.926797995551245,  0.313142154585259,  0.531648231194199 ]
    mass: 15.999400
    reduced_to: 137
  - symbol: O  # 138
    coordinates: [  0.426797995551245,  0.186857845414741,  0.468351768805801 ]
    mass: 15.999400
    reduced_to: 138
  - symbol: O  # 139
    coordinates: [  0.073202004448755,  0.813142154585260,  0.968351768805801 ]
    mass: 15.999400
    reduced_to: 139
  - symbol: O  # 140
    coordinates: [  0.573202004448755,  0.686857845414740,  0.031648231194199 ]
    mass: 15.999400
    reduced_to: 140
  - symbol: O  # 141
    coordinates: [  0.073202004448755,  0.686857845414740,  0.468351768805801 ]
    mass: 15.999400
    reduced_to: 141
  - symbol: O  # 142
    coordinates: [  0.573202004448755,  0.813142154585260,  0.531648231194199 ]
    mass: 15.999400
    reduced_to: 142
  - symbol: O  # 143
    coordinates: [  0.926797995551245,  0.186857845414741,  0.031648231194199 ]
    mass: 15.999400
    reduced_to: 143
  - symbol: O  # 144
    coordinates: [  0.426797995551245,  0.313142154585259,  0.968351768805801 ]
    mass: 15.999400
    reduced_to: 144
  - symbol: O  # 145
    coordinates: [  0.045694359601313,  0.431979706231780,  0.605934668136195 ]
    mass: 15.999400
    reduced_to: 145
  - symbol: O  # 146
    coordinates: [  0.545694359601313,  0.068020293768220,  0.394065331863806 ]
    mass: 15.999400
    reduced_to: 146
  - symbol: O  # 147
    coordinates: [  0.954305640398687,  0.931979706231780,  0.894065331863805 ]
    mass: 15.999400
    reduced_to: 147
  - symbol: O  # 148
    coordinates: [  0.454305640398687,  0.568020293768220,  0.105934668136194 ]
    mass: 15.999400
    reduced_to: 148
  - symbol: O  # 149
    coordinates: [  0.954305640398687,  0.568020293768220,  0.394065331863806 ]
    mass: 15.999400
    reduced_to: 149
  - symbol: O  # 150
    coordinates: [  0.454305640398687,  0.931979706231780,  0.605934668136195 ]
    mass: 15.999400
    reduced_to: 150
  - symbol: O  # 151
    coordinates: [  0.045694359601313,  0.068020293768220,  0.105934668136194 ]
    mass: 15.999400
    reduced_to: 151
  - symbol: O  # 152
    coordinates: [  0.545694359601313,  0.431979706231780,  0.894065331863805 ]
    mass: 15.999400
    reduced_to: 152
  - symbol: O  # 153
    coordinates: [  0.882698796212756,  0.353271022964953,  0.248674148641504 ]
    mass: 15.999400
    reduced_to: 153
  - symbol: O  # 154
    coordinates: [  0.382698796212755,  0.146728977035047,  0.751325851358496 ]
    mass: 15.999400
    reduced_to: 154
  - symbol: O  # 155
    coordinates: [  0.117301203787244,  0.853271022964953,  0.251325851358496 ]
    mass: 15.999400
    reduced_to: 155
  - symbol: O  # 156
    coordinates: [  0.617301203787244,  0.646728977035047,  0.748674148641504 ]
    mass: 15.999400
    reduced_to: 156
  - symbol: O  # 157
    coordinates: [  0.117301203787244,  0.646728977035047,  0.751325851358496 ]
    mass: 15.999400
    reduced_to: 157
  - symbol: O  # 158
    coordinates: [  0.617301203787244,  0.853271022964953,  0.248674148641504 ]
    mass: 15.999400
    reduced_to: 158
  - symbol: O  # 159
    coordinates: [  0.882698796212756,  0.146728977035047,  0.748674148641504 ]
    mass: 15.999400
    reduced_to: 159
  - symbol: O  # 160
    coordinates: [  0.382698796212755,  0.353271022964953,  0.251325851358496 ]
    mass: 15.999400
    reduced_to: 160
  - symbol: O  # 161
    coordinates: [  0.974696789635903,  0.471920938625396,  0.129482736459420 ]
    mass: 15.999400
    reduced_to: 161
  - symbol: O  # 162
    coordinates: [  0.474696789635902,  0.028079061374605,  0.870517263540579 ]
    mass: 15.999400
    reduced_to: 162
  - symbol: O  # 163
    coordinates: [  0.025303210364097,  0.971920938625395,  0.370517263540580 ]
    mass: 15.999400
    reduced_to: 163
  - symbol: O  # 164
    coordinates: [  0.525303210364097,  0.528079061374605,  0.629482736459421 ]
    mass: 15.999400
    reduced_to: 164
  - symbol: O  # 165
    coordinates: [  0.025303210364097,  0.528079061374605,  0.870517263540579 ]
    mass: 15.999400
    reduced_to: 165
  - symbol: O  # 166
    coordinates: [  0.525303210364097,  0.971920938625395,  0.129482736459420 ]
    mass: 15.999400
    reduced_to: 166
  - symbol: O  # 167
    coordinates: [  0.974696789635903,  0.028079061374605,  0.629482736459421 ]
    mass: 15.999400
    reduced_to: 167
  - symbol: O  # 168
    coordinates: [  0.474696789635902,  0.471920938625396,  0.370517263540580 ]
    mass: 15.999400
    reduced_to: 168
