# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c0069d5-7812-4d52-8cfe-2ee088918ab2/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 CaSi2(NO)2 / P2_1 (4) / materials id 556884](https://mdr.nims.go.jp/datasets/ba438187-538f-4efa-a4a6-4edeade30c6a) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.326903440000000, 0.000000000000000, -0.002342790000000 ] # a - [ 0.000000000000000, 13.621835109999999, 0.000000000000000 ] # b - [ -2.165742520000000, 0.000000000000000, 10.241422350000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.254751050000000, 0.129721970000000, 0.643395540000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.745248950000000, 0.629721970000000, 0.356604460000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.081737460000000, 0.064021490000000, 0.946532640000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.588741440000000, 0.574924560000000, 0.699885500000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.588895480000000, 0.121782610000000, 0.949008640000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.918262540000000, 0.564021490000000, 0.053467360000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.919084960000000, 0.132701490000000, 0.306929370000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.411258560000000, 0.074924560000000, 0.300114500000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.743062600000000, 0.066890790000000, 0.615955140000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.411104520000000, 0.621782610000000, 0.050991360000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.256937400000000, 0.566890790000000, 0.384044860000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.080915040000000, 0.632701490000000, 0.693070630000000 ] mass: 40.078000 - symbol: Si # 13 coordinates: [ 0.374818430000000, 0.904578900000000, 0.078183480000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.380471040000000, 0.900751270000000, 0.581522130000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.953263470000000, 0.293005450000000, 0.562477110000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.290680400000000, 0.406131850000000, 0.699437390000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.954186760000000, 0.402372930000000, 0.309141620000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.378438640000000, 0.795278410000000, 0.327448990000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.954909300000000, 0.288665860000000, 0.055958170000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.621561360000000, 0.295278410000000, 0.672551010000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.710959920000000, 0.896234550000000, 0.802890820000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.954405130000000, 0.408549810000000, 0.809718390000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.289244810000000, 0.294818220000000, 0.943846150000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.045813240000000, 0.902372930000000, 0.690858380000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.046736530000000, 0.793005450000000, 0.437522890000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.710755190000000, 0.794818220000000, 0.056153850000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.289040080000000, 0.396234550000000, 0.197109180000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.045594870000000, 0.908549810000000, 0.190281610000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.376303080000000, 0.790507080000000, 0.832259410000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.709860560000000, 0.794451800000000, 0.547211270000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.625181570000000, 0.404578900000000, 0.921816520000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.709319600000000, 0.906131850000000, 0.300562610000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.619528960000000, 0.400751270000000, 0.418477870000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.290139440000000, 0.294451800000000, 0.452788730000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.623696920000000, 0.290507080000000, 0.167740590000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.045090700000000, 0.788665860000000, 0.944041830000000 ] mass: 28.085500 - symbol: N # 37 coordinates: [ 0.857113910000000, 0.321753830000000, 0.693659520000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.194839520000000, 0.305551090000000, 0.084053290000000 ] mass: 14.006700 - symbol: N # 39 coordinates: [ 0.863286790000000, 0.315306800000000, 0.192421470000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.476127680000000, 0.874275350000000, 0.744651290000000 ] mass: 14.006700 - symbol: N # 41 coordinates: [ 0.523872320000000, 0.374275350000000, 0.255348710000000 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.136713210000000, 0.815306800000000, 0.807578530000000 ] mass: 14.006700 - symbol: N # 43 coordinates: [ 0.135887430000000, 0.880798330000000, 0.054027040000000 ] mass: 14.006700 - symbol: N # 44 coordinates: [ 0.525108730000000, 0.315302780000000, 0.508520600000000 ] mass: 14.006700 - symbol: N # 45 coordinates: [ 0.195260350000000, 0.383859130000000, 0.338919280000000 ] mass: 14.006700 - symbol: N # 46 coordinates: [ 0.864112570000000, 0.380798330000000, 0.945972960000000 ] mass: 14.006700 - symbol: N # 47 coordinates: [ 0.142886090000000, 0.821753830000000, 0.306340480000000 ] mass: 14.006700 - symbol: N # 48 coordinates: [ 0.805160480000000, 0.805551090000000, 0.915946710000000 ] mass: 14.006700 - symbol: N # 49 coordinates: [ 0.805212140000000, 0.811715850000000, 0.407814430000000 ] mass: 14.006700 - symbol: N # 50 coordinates: [ 0.194787860000000, 0.311715850000000, 0.592185570000000 ] mass: 14.006700 - symbol: N # 51 coordinates: [ 0.474891270000000, 0.815302780000000, 0.491479400000000 ] mass: 14.006700 - symbol: N # 52 coordinates: [ 0.527976480000000, 0.314087120000000, 0.003296690000000 ] mass: 14.006700 - symbol: N # 53 coordinates: [ 0.804739650000000, 0.883859130000000, 0.661080720000000 ] mass: 14.006700 - symbol: N # 54 coordinates: [ 0.194595040000000, 0.390790380000000, 0.837597080000000 ] mass: 14.006700 - symbol: N # 55 coordinates: [ 0.472023520000000, 0.814087120000000, 0.996703310000000 ] mass: 14.006700 - symbol: N # 56 coordinates: [ 0.471090250000000, 0.886777210000000, 0.243291800000000 ] mass: 14.006700 - symbol: N # 57 coordinates: [ 0.856200010000000, 0.374481280000000, 0.440060120000000 ] mass: 14.006700 - symbol: N # 58 coordinates: [ 0.143799990000000, 0.874481280000000, 0.559939880000000 ] mass: 14.006700 - symbol: N # 59 coordinates: [ 0.805404960000000, 0.890790380000000, 0.162402920000000 ] mass: 14.006700 - symbol: N # 60 coordinates: [ 0.528909750000000, 0.386777210000000, 0.756708200000000 ] mass: 14.006700 - symbol: O # 61 coordinates: [ 0.572588640000000, 0.513458400000000, 0.451837120000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.920507450000000, 0.517343370000000, 0.270070920000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.734549970000000, 0.012693700000000, 0.371463690000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.242059170000000, 0.508013610000000, 0.148176460000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.263523320000000, 0.186999430000000, 0.875830700000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.265450030000000, 0.512693700000000, 0.628536310000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.602606530000000, 0.517632760000000, 0.961198860000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.897584460000000, 0.521777530000000, 0.773086470000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.757940830000000, 0.008013610000000, 0.851823540000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.105540790000000, 0.677449190000000, 0.985888230000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.397393470000000, 0.017632760000000, 0.038801140000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.894459210000000, 0.177449190000000, 0.014111770000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.427411360000000, 0.013458400000000, 0.548162880000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.603005730000000, 0.175502760000000, 0.199872550000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.736476680000000, 0.686999430000000, 0.124169300000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.079492550000000, 0.017343370000000, 0.729929080000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.240336570000000, 0.183594730000000, 0.402045420000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.573967030000000, 0.184366460000000, 0.713218300000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.759663430000000, 0.683594730000000, 0.597954580000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.396994270000000, 0.675502760000000, 0.800127450000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.102415540000000, 0.021777530000000, 0.226913530000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.426032970000000, 0.684366460000000, 0.286781700000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.077831030000000, 0.676879870000000, 0.473070330000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.922168970000000, 0.176879870000000, 0.526929670000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.136492534713121, 0.000000000000000, 0.028863928855622 ] # a* - [ 0.000000000000000, 0.073411547851279, 0.000000000000000 ] # b* - [ 0.000031223528771, 0.000000000000000, 0.097649290103135 ] # c*unit_cell: lattice: - [ 7.326903440000000, 0.000000000000000, -0.002342790000000 ] # a - [ 0.000000000000000, 13.621835109999999, 0.000000000000000 ] # b - [ -2.165742520000000, 0.000000000000000, 10.241422350000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.254751050000000, 0.129721970000000, 0.643395540000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.745248950000000, 0.629721970000000, 0.356604460000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.081737460000000, 0.064021490000000, 0.946532640000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.588741440000000, 0.574924560000000, 0.699885500000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.588895480000000, 0.121782610000000, 0.949008640000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.918262540000000, 0.564021490000000, 0.053467360000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.919084960000000, 0.132701490000000, 0.306929370000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.411258560000000, 0.074924560000000, 0.300114500000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.743062600000000, 0.066890790000000, 0.615955140000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.411104520000000, 0.621782610000000, 0.050991360000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.256937400000000, 0.566890790000000, 0.384044860000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.080915040000000, 0.632701490000000, 0.693070630000000 ] mass: 40.078000 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.374818430000000, 0.904578900000000, 0.078183480000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.380471040000000, 0.900751270000000, 0.581522130000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.953263470000000, 0.293005450000000, 0.562477110000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.290680400000000, 0.406131850000000, 0.699437390000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.954186760000000, 0.402372930000000, 0.309141620000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.378438640000000, 0.795278410000000, 0.327448990000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.954909300000000, 0.288665860000000, 0.055958170000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.621561360000000, 0.295278410000000, 0.672551010000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.710959920000000, 0.896234550000000, 0.802890820000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.954405130000000, 0.408549810000000, 0.809718390000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.289244810000000, 0.294818220000000, 0.943846150000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.045813240000000, 0.902372930000000, 0.690858380000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.046736530000000, 0.793005450000000, 0.437522890000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.710755190000000, 0.794818220000000, 0.056153850000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.289040080000000, 0.396234550000000, 0.197109180000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.045594870000000, 0.908549810000000, 0.190281610000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.376303080000000, 0.790507080000000, 0.832259410000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.709860560000000, 0.794451800000000, 0.547211270000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.625181570000000, 0.404578900000000, 0.921816520000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.709319600000000, 0.906131850000000, 0.300562610000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.619528960000000, 0.400751270000000, 0.418477870000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.290139440000000, 0.294451800000000, 0.452788730000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.623696920000000, 0.290507080000000, 0.167740590000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.045090700000000, 0.788665860000000, 0.944041830000000 ] mass: 28.085500 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.857113910000000, 0.321753830000000, 0.693659520000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.194839520000000, 0.305551090000000, 0.084053290000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.863286790000000, 0.315306800000000, 0.192421470000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.476127680000000, 0.874275350000000, 0.744651290000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.523872320000000, 0.374275350000000, 0.255348710000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.136713210000000, 0.815306800000000, 0.807578530000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.135887430000000, 0.880798330000000, 0.054027040000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.525108730000000, 0.315302780000000, 0.508520600000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.195260350000000, 0.383859130000000, 0.338919280000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.864112570000000, 0.380798330000000, 0.945972960000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.142886090000000, 0.821753830000000, 0.306340480000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.805160480000000, 0.805551090000000, 0.915946710000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.805212140000000, 0.811715850000000, 0.407814430000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.194787860000000, 0.311715850000000, 0.592185570000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.474891270000000, 0.815302780000000, 0.491479400000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.527976480000000, 0.314087120000000, 0.003296690000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.804739650000000, 0.883859130000000, 0.661080720000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.194595040000000, 0.390790380000000, 0.837597080000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.472023520000000, 0.814087120000000, 0.996703310000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.471090250000000, 0.886777210000000, 0.243291800000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.856200010000000, 0.374481280000000, 0.440060120000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.143799990000000, 0.874481280000000, 0.559939880000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.805404960000000, 0.890790380000000, 0.162402920000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.528909750000000, 0.386777210000000, 0.756708200000000 ] mass: 14.006700 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.572588640000000, 0.513458400000000, 0.451837120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.920507450000000, 0.517343370000000, 0.270070920000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.734549970000000, 0.012693700000000, 0.371463690000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.242059170000000, 0.508013610000000, 0.148176460000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.263523320000000, 0.186999430000000, 0.875830700000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.265450030000000, 0.512693700000000, 0.628536310000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.602606530000000, 0.517632760000000, 0.961198860000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.897584460000000, 0.521777530000000, 0.773086470000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.757940830000000, 0.008013610000000, 0.851823540000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.105540790000000, 0.677449190000000, 0.985888230000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.397393470000000, 0.017632760000000, 0.038801140000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.894459210000000, 0.177449190000000, 0.014111770000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.427411360000000, 0.013458400000000, 0.548162880000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.603005730000000, 0.175502760000000, 0.199872550000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.736476680000000, 0.686999430000000, 0.124169300000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.079492550000000, 0.017343370000000, 0.729929080000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.240336570000000, 0.183594730000000, 0.402045420000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.573967030000000, 0.184366460000000, 0.713218300000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.759663430000000, 0.683594730000000, 0.597954580000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.396994270000000, 0.675502760000000, 0.800127450000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.102415540000000, 0.021777530000000, 0.226913530000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.426032970000000, 0.684366460000000, 0.286781700000000 ] mass: 15.999400 reduced_to: 82 - 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