# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23127d5a-d682-4a5b-8bff-e91217b6981d/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 NaAsH4O5 / P2_1/m (11) / materials id 696175](https://mdr.nims.go.jp/datasets/972ca118-3200-46a1-8d80-2e3315e280fa) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.438595890000000, 0.000000000000000, -0.057617250000000 ] # a - [ 0.000000000000000, 7.070445830000000, 0.000000000000000 ] # b - [ -0.310565420000000, 0.000000000000000, 5.858888650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: As # 3 coordinates: [ 0.681640550000000, 0.750000000000000, 0.474963450000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.318359450000000, 0.250000000000000, 0.525036550000000 ] mass: 74.921600 - symbol: H # 5 coordinates: [ 0.738877380000000, 0.434260660000000, 0.574567500000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.261122620000000, 0.934260660000000, 0.425432500000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.261122620000000, 0.565739340000000, 0.425432500000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.738877380000000, 0.065739340000000, 0.574567500000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.322597700000000, 0.750000000000000, 0.791421970000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.677402300000000, 0.250000000000000, 0.208578030000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.450319470000000, 0.750000000000000, 0.042168050000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.549680530000000, 0.250000000000000, 0.957831950000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.801320390000000, 0.565417580000000, 0.638288210000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.198679610000000, 0.065417580000000, 0.361711790000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.198679610000000, 0.434582420000000, 0.361711790000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.801320390000000, 0.934582420000000, 0.638288210000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.748530230000000, 0.750000000000000, 0.203845750000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.251469770000000, 0.250000000000000, 0.796154250000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.369843860000000, 0.750000000000000, 0.504584740000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.630156140000000, 0.250000000000000, 0.495415260000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.286218590000000, 0.750000000000000, 0.956120270000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.713781410000000, 0.250000000000000, 0.043879730000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.183974302443899, 0.000000000000000, 0.009752029765525 ] # a* - [ 0.000000000000000, 0.141433796968925, 0.000000000000000 ] # b* - [ 0.001809232776166, 0.000000000000000, 0.170776736836773 ] # c*unit_cell: lattice: - [ 5.438595890000000, 0.000000000000000, -0.057617250000000 ] # a - [ 0.000000000000000, 7.070445830000000, 0.000000000000000 ] # b - [ -0.310565420000000, 0.000000000000000, 5.858888650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.681640550000000, 0.750000000000000, 0.474963450000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.318359450000000, 0.250000000000000, 0.525036550000000 ] mass: 74.921600 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.738877380000000, 0.434260660000000, 0.574567500000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.261122620000000, 0.934260660000000, 0.425432500000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.261122620000000, 0.565739340000000, 0.425432500000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.738877380000000, 0.065739340000000, 0.574567500000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.322597700000000, 0.750000000000000, 0.791421970000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.677402300000000, 0.250000000000000, 0.208578030000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.450319470000000, 0.750000000000000, 0.042168050000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.549680530000000, 0.250000000000000, 0.957831950000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.801320390000000, 0.565417580000000, 0.638288210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.198679610000000, 0.065417580000000, 0.361711790000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.198679610000000, 0.434582420000000, 0.361711790000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.801320390000000, 0.934582420000000, 0.638288210000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.748530230000000, 0.750000000000000, 0.203845750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.251469770000000, 0.250000000000000, 0.796154250000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.369843860000000, 0.750000000000000, 0.504584740000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.630156140000000, 0.250000000000000, 0.495415260000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.286218590000000, 0.750000000000000, 0.956120270000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.713781410000000, 0.250000000000000, 0.043879730000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 10.877191780000000, 0.000000000000000, -0.115234500000000 ] # a - [ 0.000000000000000, 7.070445830000000, 0.000000000000000 ] # b - [ -0.621130840000000, 0.000000000000000, 11.717777300000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: As # 9 coordinates: [ 0.340820275000000, 0.750000000000000, 0.237481725000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.840820275000000, 0.750000000000000, 0.237481725000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.340820275000000, 0.750000000000000, 0.737481725000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 12 coordinates: [ 0.840820275000000, 0.750000000000000, 0.737481725000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 13 coordinates: [ 0.159179725000000, 0.250000000000000, 0.262518275000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.659179725000000, 0.250000000000000, 0.262518275000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 15 coordinates: [ 0.159179725000000, 0.250000000000000, 0.762518275000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.659179725000000, 0.250000000000000, 0.762518275000000 ] mass: 74.921600 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.369438690000000, 0.434260660000000, 0.287283750000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.869438690000000, 0.434260660000000, 0.287283750000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.369438690000000, 0.434260660000000, 0.787283750000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.869438690000000, 0.434260660000000, 0.787283750000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.130561310000000, 0.934260660000000, 0.212716250000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.630561310000000, 0.934260660000000, 0.212716250000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.130561310000000, 0.934260660000000, 0.712716250000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.630561310000000, 0.934260660000000, 0.712716250000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.130561310000000, 0.565739340000000, 0.212716250000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.630561310000000, 0.565739340000000, 0.212716250000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.130561310000000, 0.565739340000000, 0.712716250000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.630561310000000, 0.565739340000000, 0.712716250000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.369438690000000, 0.065739340000000, 0.287283750000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.869438690000000, 0.065739340000000, 0.287283750000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.369438690000000, 0.065739340000000, 0.787283750000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.869438690000000, 0.065739340000000, 0.787283750000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.161298850000000, 0.750000000000000, 0.395710985000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.661298850000000, 0.750000000000000, 0.395710985000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.161298850000000, 0.750000000000000, 0.895710985000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.661298850000000, 0.750000000000000, 0.895710985000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.338701150000000, 0.250000000000000, 0.104289015000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.838701150000000, 0.250000000000000, 0.104289015000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.338701150000000, 0.250000000000000, 0.604289015000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.838701150000000, 0.250000000000000, 0.604289015000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.225159735000000, 0.750000000000000, 0.021084025000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.725159735000000, 0.750000000000000, 0.021084025000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.225159735000000, 0.750000000000000, 0.521084025000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.725159735000000, 0.750000000000000, 0.521084025000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.274840265000000, 0.250000000000000, 0.478915975000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.774840265000000, 0.250000000000000, 0.478915975000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.274840265000000, 0.250000000000000, 0.978915975000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.774840265000000, 0.250000000000000, 0.978915975000000 ] mass: 1.007940 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.400660195000000, 0.565417580000000, 0.319144105000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.900660195000000, 0.565417580000000, 0.319144105000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.400660195000000, 0.565417580000000, 0.819144105000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.900660195000000, 0.565417580000000, 0.819144105000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.099339805000000, 0.065417580000000, 0.180855895000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.599339805000000, 0.065417580000000, 0.180855895000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.099339805000000, 0.065417580000000, 0.680855895000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.599339805000000, 0.065417580000000, 0.680855895000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.099339805000000, 0.434582420000000, 0.180855895000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.599339805000000, 0.434582420000000, 0.180855895000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.099339805000000, 0.434582420000000, 0.680855895000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.599339805000000, 0.434582420000000, 0.680855895000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.400660195000000, 0.934582420000000, 0.319144105000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.900660195000000, 0.934582420000000, 0.319144105000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.400660195000000, 0.934582420000000, 0.819144105000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.900660195000000, 0.934582420000000, 0.819144105000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.374265115000000, 0.750000000000000, 0.101922875000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.874265115000000, 0.750000000000000, 0.101922875000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.374265115000000, 0.750000000000000, 0.601922875000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.874265115000000, 0.750000000000000, 0.601922875000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.125734885000000, 0.250000000000000, 0.398077125000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.625734885000000, 0.250000000000000, 0.398077125000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.125734885000000, 0.250000000000000, 0.898077125000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.625734885000000, 0.250000000000000, 0.898077125000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.184921930000000, 0.750000000000000, 0.252292370000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.684921930000000, 0.750000000000000, 0.252292370000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.184921930000000, 0.750000000000000, 0.752292370000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.684921930000000, 0.750000000000000, 0.752292370000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.315078070000000, 0.250000000000000, 0.247707630000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.815078070000000, 0.250000000000000, 0.247707630000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.315078070000000, 0.250000000000000, 0.747707630000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.815078070000000, 0.250000000000000, 0.747707630000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.143109295000000, 0.750000000000000, 0.478060135000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.643109295000000, 0.750000000000000, 0.478060135000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.143109295000000, 0.750000000000000, 0.978060135000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.643109295000000, 0.750000000000000, 0.978060135000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.356890705000000, 0.250000000000000, 0.021939865000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.856890705000000, 0.250000000000000, 0.021939865000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.356890705000000, 0.250000000000000, 0.521939865000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.856890705000000, 0.250000000000000, 0.521939865000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Na) - [ 1.172036530000000, -0.052479970000000, 0.051646220000000 ] - [ -0.059382420000000, 1.053359030000000, -0.057193030000000 ] - [ -0.048042760000000, 0.134404190000000, 1.279878820000000 ]- # 2 (Na) - [ 1.172036530000000, 0.052479970000000, 0.051646220000000 ] - [ 0.059382420000000, 1.053359030000000, 0.057193030000000 ] - [ -0.048042760000000, -0.134404190000000, 1.279878820000000 ]- # 3 (As) - [ 2.893046250000000, 0.000000000000000, -0.124003180000000 ] - [ 0.000000000000000, 3.181305850000000, 0.000000000000000 ] - [ -0.211052330000000, 0.000000000000000, 2.756508880000000 ]- # 4 (As) - [ 2.893046250000000, 0.000000000000000, -0.124003180000000 ] - [ 0.000000000000000, 3.181305850000000, 0.000000000000000 ] - [ -0.211052330000000, 0.000000000000000, 2.756508880000000 ]- # 5 (H) - [ 0.541236510000000, 0.565820290000000, 0.137164610000000 ] - [ 0.615037940000000, 1.775578570000000, 0.530333460000000 ] - [ 0.049446220000000, 0.175195980000000, 0.266840020000000 ]- # 6 (H) - [ 0.541236510000000, -0.565820290000000, 0.137164610000000 ] - [ -0.615037940000000, 1.775578570000000, -0.530333460000000 ] - [ 0.049446220000000, -0.175195980000000, 0.266840020000000 ]- # 7 (H) - [ 0.541236510000000, 0.565820290000000, 0.137164610000000 ] - [ 0.615037940000000, 1.775578570000000, 0.530333460000000 ] - [ 0.049446220000000, 0.175195980000000, 0.266840020000000 ]- # 8 (H) - [ 0.541236510000000, -0.565820290000000, 0.137164610000000 ] - [ -0.615037940000000, 1.775578570000000, -0.530333460000000 ] - [ 0.049446220000000, -0.175195980000000, 0.266840020000000 ]- # 9 (H) - [ 0.307598740000000, 0.000000000000000, -0.299263800000000 ] - [ 0.000000000000000, 0.312004730000000, 0.000000000000000 ] - [ -0.154281750000000, 0.000000000000000, 1.166901090000000 ]- # 10 (H) - [ 0.307598740000000, 0.000000000000000, -0.299263800000000 ] - [ 0.000000000000000, 0.312004730000000, 0.000000000000000 ] - [ -0.154281750000000, 0.000000000000000, 1.166901090000000 ]- # 11 (H) - [ 0.617672280000000, 0.000000000000000, 0.354298760000000 ] - [ 0.000000000000000, 0.311698750000000, 0.000000000000000 ] - [ 0.566297720000000, 0.000000000000000, 0.755259410000000 ]- # 12 (H) - [ 0.617672280000000, 0.000000000000000, 0.354298760000000 ] - [ 0.000000000000000, 0.311698750000000, 0.000000000000000 ] - [ 0.566297720000000, 0.000000000000000, 0.755259410000000 ]- # 13 (O) - [ -1.029333150000000, -0.033313120000000, -0.214631040000000 ] - [ 0.011162210000000, -2.228060220000000, 0.141946450000000 ] - [ -0.122964040000000, 0.206297460000000, -1.006799480000000 ]- # 14 (O) - [ -1.029333150000000, 0.033313120000000, -0.214631040000000 ] - [ -0.011162210000000, -2.228060220000000, -0.141946450000000 ] - [ -0.122964040000000, -0.206297460000000, -1.006799480000000 ]- # 15 (O) - [ -1.029333150000000, -0.033313120000000, -0.214631040000000 ] - [ 0.011162210000000, -2.228060220000000, 0.141946450000000 ] - 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