# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c686ccd-bf00-4bd4-b4e4-5dabe2e389da/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Zn8B3H3O14 / R32 (155) / materials id 555808](https://mdr.nims.go.jp/datasets/d4863423-07ee-45a4-812c-5c31844b293e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R32" number: 155 Hall_symbol: "R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.074715030000005, 2.352537816666664, 5.855299923333328 ] # a - [ -4.074715029999996, 2.352537816666664, 5.855299923333328 ] # b - [ 0.000000000000004, -4.705075633333335, 5.855299923333328 ] # c points: - symbol: Zn # 1 coordinates: [ 0.408067210000000, 0.408067220000000, 0.408067210000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.518041590000000, 0.769971680000001, 0.955835210000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.769971680000000, 0.955835210000001, 0.518041590000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.481958420000000, 0.044164800000003, 0.230028320000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.955835210000000, 0.518041590000001, 0.769971680000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.230028320000000, 0.481958420000003, 0.044164800000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.591932780000000, 0.591932790000001, 0.591932780000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.044164800000000, 0.230028320000003, 0.481958420000000 ] mass: 65.380000 - symbol: B # 9 coordinates: [ 0.797685930000000, 0.500000010000000, 0.202314070000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.202314070000000, 0.797685940000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.500000000000000, 0.202314080000000, 0.797685930000000 ] mass: 10.811000 - symbol: H # 12 coordinates: [ 1.000000000000000, 0.138922880000000, 0.861077120000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.861077120000000, 1.000000000000000, 0.138922880000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.138922880000000, 0.861077120000000, 0.000000000000000 ] mass: 1.007940 - symbol: O # 15 coordinates: [ 0.742400040000000, 0.000000000000001, 0.257599950000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.703927890000000, 0.703927900000001, 0.703927890000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 1.000000000000000, 0.257599960000000, 0.742400040000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.457538610000000, 0.390931600000001, 0.818344440000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.390931610000000, 0.818344430000001, 0.457538610000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.031698700000000, 0.968301310000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.542461400000000, 0.181655570000000, 0.609068400000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.257599950000000, 0.742400040000001, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.181655560000000, 0.609068410000000, 0.542461400000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.818344440000000, 0.457538600000001, 0.390931610000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.968301310000000, 0.500000000000000, 0.031698700000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.296072110000000, 0.296072120000003, 0.296072110000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.609068400000000, 0.542461410000000, 0.181655560000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.031698700000000, 0.968301310000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.122707967629334, 0.070845478226071, 0.056928481495030 ] # a* - [ -0.122707967629334, 0.070845478226071, 0.056928481495030 ] # b* - [ -0.000000000000000, -0.141690956452142, 0.056928481495030 ] # c*unit_cell: lattice: - [ 8.149430060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.074715030000000, 7.057613450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.565899770000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.074733880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.103425430000000, 0.458780950000000, 0.414616160000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.355355520000000, 0.896574570000000, 0.414616160000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.563241240000000, 0.688688860000000, 0.918717180000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.541219050000000, 0.644644480000000, 0.414616160000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.311311140000000, 0.874552380000000, 0.918717180000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.258599450000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.125447620000000, 0.436758760000000, 0.918717180000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.408067220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.770092100000000, 0.792114290000000, 0.747949490000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 11 coordinates: [ 0.022022190000000, 0.229907900000000, 0.747949490000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.229907900000000, 0.022022190000000, 0.252050510000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 13 coordinates: [ 0.207885710000000, 0.977977810000000, 0.747949490000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.977977810000000, 0.207885710000000, 0.252050510000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.591932780000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.792114290000000, 0.770092100000000, 0.252050510000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.741400550000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.436758760000000, 0.125447620000000, 0.081282820000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 19 coordinates: [ 0.688688860000000, 0.563241240000000, 0.081282820000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 20 coordinates: [ 0.896574570000000, 0.355355520000000, 0.585383840000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 21 coordinates: [ 0.874552380000000, 0.311311140000000, 0.081282820000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 22 coordinates: [ 0.644644480000000, 0.541219050000000, 0.585383840000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.925266120000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.458780950000000, 0.103425430000000, 0.585383840000000 ] mass: 65.380000 reduced_to: 8 - symbol: B # 25 coordinates: [ 0.631019260000000, 0.964352600000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.035647400000000, 0.666666670000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.333333330000000, 0.368980740000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.297685930000000, 0.297685930000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.702314070000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 30 coordinates: [ 0.000000000000000, 0.702314070000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 31 coordinates: [ 0.964352600000000, 0.631019260000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 32 coordinates: [ 0.368980740000000, 0.333333330000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 33 coordinates: [ 0.666666670000000, 0.035647400000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 27 - symbol: H # 34 coordinates: [ 0.000000000000000, 0.138922880000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.861077120000000, 0.861077120000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.138922880000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.666666670000000, 0.472256210000000, 0.333333330000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 38 coordinates: [ 0.527743790000000, 0.194410450000000, 0.333333330000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 39 coordinates: [ 0.805589550000000, 0.333333330000000, 0.333333330000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 40 coordinates: [ 0.333333330000000, 0.805589550000000, 0.666666670000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 41 coordinates: [ 0.194410450000000, 0.527743790000000, 0.666666670000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 42 coordinates: [ 0.472256210000000, 0.666666670000000, 0.666666670000000 ] mass: 1.007940 reduced_to: 36 - symbol: O # 43 coordinates: [ 0.409066710000000, 0.075733380000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.370594560000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.257599960000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.235267060000000, 0.403927110000000, 0.222271550000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.168660060000000, 0.764732940000000, 0.222271550000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.865032030000000, 0.666666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.431399610000000, 0.501993390000000, 0.111061790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.924266620000000, 0.333333330000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.070593770000000, 0.568600390000000, 0.111061790000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.596072890000000, 0.831339940000000, 0.222271550000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.801634640000000, 0.134967970000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962738780000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.498006610000000, 0.929406230000000, 0.111061790000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.333333330000000, 0.198365360000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.075733380000000, 0.409066710000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703927890000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 59 coordinates: [ 0.666666670000000, 0.590933290000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 60 coordinates: [ 0.901933730000000, 0.737260440000000, 0.555604880000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 61 coordinates: [ 0.835326720000000, 0.098066270000000, 0.555604880000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 62 coordinates: [ 0.531698700000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 63 coordinates: [ 0.098066270000000, 0.835326720000000, 0.444395120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 64 coordinates: [ 0.590933290000000, 0.666666670000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 65 coordinates: [ 0.737260440000000, 0.901933730000000, 0.444395120000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 66 coordinates: [ 0.262739560000000, 0.164673280000000, 0.555604880000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 67 coordinates: [ 0.468301300000000, 0.468301300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296072110000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 69 coordinates: [ 0.164673280000000, 0.262739560000000, 0.444395120000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.531698700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 71 coordinates: [ 0.742400040000000, 0.742400040000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.666666670000000, 0.333333330000000, 0.037261220000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 73 coordinates: [ 0.333333330000000, 0.924266620000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 74 coordinates: [ 0.568600390000000, 0.070593770000000, 0.888938210000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 75 coordinates: [ 0.501993390000000, 0.431399610000000, 0.888938210000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 76 coordinates: [ 0.198365360000000, 0.333333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 77 coordinates: [ 0.764732940000000, 0.168660060000000, 0.777728450000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.257599960000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 79 coordinates: [ 0.403927110000000, 0.235267060000000, 0.777728450000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 80 coordinates: [ 0.929406230000000, 0.498006610000000, 0.888938210000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 81 coordinates: [ 0.134967970000000, 0.801634640000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.666666670000000, 0.333333330000000, 0.629405440000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 83 coordinates: [ 0.831339940000000, 0.596072890000000, 0.777728450000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.666666670000000, 0.865032030000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 8.149430060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.074715030000000, 7.057613450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.565899770000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.074733880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.103425430000000, 0.458780950000000, 0.414616160000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.355355520000000, 0.896574570000000, 0.414616160000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.563241240000000, 0.688688860000000, 0.918717180000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.541219050000000, 0.644644480000000, 0.414616160000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.311311140000000, 0.874552380000000, 0.918717180000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.258599450000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.125447620000000, 0.436758760000000, 0.918717180000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.408067220000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.770092100000000, 0.792114290000000, 0.747949490000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 11 coordinates: [ 0.022022190000000, 0.229907900000000, 0.747949490000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.229907900000000, 0.022022190000000, 0.252050510000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 13 coordinates: [ 0.207885710000000, 0.977977810000000, 0.747949490000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.977977810000000, 0.207885710000000, 0.252050510000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.591932780000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.792114290000000, 0.770092100000000, 0.252050510000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.741400550000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.436758760000000, 0.125447620000000, 0.081282820000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 19 coordinates: [ 0.688688860000000, 0.563241240000000, 0.081282820000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 20 coordinates: [ 0.896574570000000, 0.355355520000000, 0.585383840000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 21 coordinates: [ 0.874552380000000, 0.311311140000000, 0.081282820000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 22 coordinates: [ 0.644644480000000, 0.541219050000000, 0.585383840000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.925266120000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.458780950000000, 0.103425430000000, 0.585383840000000 ] mass: 65.380000 reduced_to: 8 - symbol: B # 25 coordinates: [ 0.631019260000000, 0.964352600000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.035647400000000, 0.666666670000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.333333330000000, 0.368980740000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.297685930000000, 0.297685930000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.702314070000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 30 coordinates: [ 0.000000000000000, 0.702314070000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 31 coordinates: [ 0.964352600000000, 0.631019260000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 32 coordinates: [ 0.368980740000000, 0.333333330000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 33 coordinates: [ 0.666666670000000, 0.035647400000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 27 - symbol: H # 34 coordinates: [ 0.000000000000000, 0.138922880000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.861077120000000, 0.861077120000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.138922880000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.666666670000000, 0.472256210000000, 0.333333330000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 38 coordinates: [ 0.527743790000000, 0.194410450000000, 0.333333330000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 39 coordinates: [ 0.805589550000000, 0.333333330000000, 0.333333330000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 40 coordinates: [ 0.333333330000000, 0.805589550000000, 0.666666670000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 41 coordinates: [ 0.194410450000000, 0.527743790000000, 0.666666670000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 42 coordinates: [ 0.472256210000000, 0.666666670000000, 0.666666670000000 ] mass: 1.007940 reduced_to: 36 - symbol: O # 43 coordinates: [ 0.409066710000000, 0.075733380000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.370594560000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.257599960000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - 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