# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56e9cf75-0084-440c-9886-3f15d279894d/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 SrSi7N10 / Pc (7) / materials id 570598](https://mdr.nims.go.jp/datasets/1e0db8ac-05aa-4c14-a637-cc58983ed714) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.841164620000000, 0.000000000000000, -0.006772740000000 ] # a - [ 0.000000000000000, 6.758574420000000, 0.000000000000000 ] # b - [ -2.673305090000000, 0.000000000000000, 9.255493080000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.059836570000000, 0.041363820000000, 0.344533370000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.059836570000000, 0.958636180000000, 0.844533370000000 ] mass: 87.620000 - symbol: Si # 3 coordinates: [ 0.461195800000000, 0.974180520000000, 0.172529960000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.889478860000000, 0.604701500000000, 0.425356300000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.703037770000000, 0.620107960000000, 0.115362210000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.646668430000000, 0.973479010000000, 0.483782140000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.149680370000000, 0.376034940000000, 0.689613050000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.515090670000000, 0.629525590000000, 0.811309320000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.333511890000000, 0.365397720000000, 0.006357150000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.703037770000000, 0.379892040000000, 0.615362210000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.333511890000000, 0.634602280000000, 0.506357150000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.515090670000000, 0.370474410000000, 0.311309320000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.889478860000000, 0.395298500000000, 0.925356300000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.461195800000000, 0.025819480000000, 0.672529960000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.149680370000000, 0.623965060000000, 0.189613050000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.646668430000000, 0.026520990000000, 0.983782140000000 ] mass: 28.085500 - symbol: N # 17 coordinates: [ 0.844895840000000, 0.834696330000000, 0.477143190000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.681845230000000, 0.870887360000000, 0.136036240000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.111231670000000, 0.619432270000000, 0.365692440000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.430998270000000, 0.131404570000000, 0.022561340000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.919997470000000, 0.578824470000000, 0.059756670000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.251242970000000, 0.844902060000000, 0.168324640000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.712177270000000, 0.501425210000000, 0.274497500000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.294308550000000, 0.415472940000000, 0.174376450000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.919997470000000, 0.421175530000000, 0.559756670000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.251242970000000, 0.155097940000000, 0.668324640000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.712177270000000, 0.498574790000000, 0.774497500000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.111231670000000, 0.380567730000000, 0.865692440000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.844895840000000, 0.165303670000000, 0.977143190000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.552201610000000, 0.117761710000000, 0.328182480000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.681845230000000, 0.129112640000000, 0.636036240000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.552201610000000, 0.882238290000000, 0.828182480000000 ] mass: 14.006700 - symbol: N # 33 coordinates: [ 0.500300850000000, 0.461618500000000, 0.475285530000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.294308550000000, 0.584527060000000, 0.674376450000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.500300850000000, 0.538381500000000, 0.975285530000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.430998270000000, 0.868595430000000, 0.522561340000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.146215751687104, 0.000000000000000, 0.042232143641051 ] # a* - [ 0.000000000000000, 0.147960196611995, 0.000000000000000 ] # b* - [ 0.000106993896654, 0.000000000000000, 0.108074850111446 ] # c*unit_cell: lattice: - [ 6.841164620000000, 0.000000000000000, -0.006772740000000 ] # a - [ 0.000000000000000, 6.758574420000000, 0.000000000000000 ] # b - [ -2.673305090000000, 0.000000000000000, 9.255493080000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.059836570000000, 0.041363820000000, 0.344533370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.059836570000000, 0.958636180000000, 0.844533370000000 ] mass: 87.620000 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.461195800000000, 0.974180520000000, 0.172529960000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.889478860000000, 0.604701500000000, 0.425356300000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.703037770000000, 0.620107960000000, 0.115362210000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.646668430000000, 0.973479010000000, 0.483782140000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.149680370000000, 0.376034940000000, 0.689613050000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.515090670000000, 0.629525590000000, 0.811309320000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.333511890000000, 0.365397720000000, 0.006357150000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.703037770000000, 0.379892040000000, 0.615362210000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.333511890000000, 0.634602280000000, 0.506357150000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.515090670000000, 0.370474410000000, 0.311309320000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.889478860000000, 0.395298500000000, 0.925356300000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.461195800000000, 0.025819480000000, 0.672529960000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.149680370000000, 0.623965060000000, 0.189613050000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.646668430000000, 0.026520990000000, 0.983782140000000 ] mass: 28.085500 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.844895840000000, 0.834696330000000, 0.477143190000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.681845230000000, 0.870887360000000, 0.136036240000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.111231670000000, 0.619432270000000, 0.365692440000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.430998270000000, 0.131404570000000, 0.022561340000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.919997470000000, 0.578824470000000, 0.059756670000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.251242970000000, 0.844902060000000, 0.168324640000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.712177270000000, 0.501425210000000, 0.274497500000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.294308550000000, 0.415472940000000, 0.174376450000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.919997470000000, 0.421175530000000, 0.559756670000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.251242970000000, 0.155097940000000, 0.668324640000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.712177270000000, 0.498574790000000, 0.774497500000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.111231670000000, 0.380567730000000, 0.865692440000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.844895840000000, 0.165303670000000, 0.977143190000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.552201610000000, 0.117761710000000, 0.328182480000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.681845230000000, 0.129112640000000, 0.636036240000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.552201610000000, 0.882238290000000, 0.828182480000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.500300850000000, 0.461618500000000, 0.475285530000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.294308550000000, 0.584527060000000, 0.674376450000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.500300850000000, 0.538381500000000, 0.975285530000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.430998270000000, 0.868595430000000, 0.522561340000000 ] mass: 14.006700 reduced_to: 36supercell: lattice: - [ 13.682329240000000, 0.000000000000000, -0.013545480000000 ] # a - [ 0.000000000000000, 13.517148840000001, 0.000000000000000 ] # b - [ -2.673305090000000, 0.000000000000000, 9.255493080000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.029918285000000, 0.020681910000000, 0.344533370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.529918285000000, 0.020681910000000, 0.344533370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.029918285000000, 0.520681910000000, 0.344533370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.529918285000000, 0.520681910000000, 0.344533370000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.029918285000000, 0.479318090000000, 0.844533370000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.529918285000000, 0.479318090000000, 0.844533370000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.029918285000000, 0.979318090000000, 0.844533370000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.529918285000000, 0.979318090000000, 0.844533370000000 ] mass: 87.620000 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.230597900000000, 0.487090260000000, 0.172529960000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.730597900000000, 0.487090260000000, 0.172529960000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.230597900000000, 0.987090260000000, 0.172529960000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.730597900000000, 0.987090260000000, 0.172529960000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.444739430000000, 0.302350750000000, 0.425356300000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.944739430000000, 0.302350750000000, 0.425356300000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.444739430000000, 0.802350750000000, 0.425356300000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.944739430000000, 0.802350750000000, 0.425356300000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.351518885000000, 0.310053980000000, 0.115362210000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.851518885000000, 0.310053980000000, 0.115362210000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.351518885000000, 0.810053980000000, 0.115362210000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.851518885000000, 0.810053980000000, 0.115362210000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.323334215000000, 0.486739505000000, 0.483782140000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.823334215000000, 0.486739505000000, 0.483782140000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.323334215000000, 0.986739505000000, 0.483782140000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.823334215000000, 0.986739505000000, 0.483782140000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.074840185000000, 0.188017470000000, 0.689613050000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.574840185000000, 0.188017470000000, 0.689613050000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.074840185000000, 0.688017470000000, 0.689613050000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.574840185000000, 0.688017470000000, 0.689613050000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.257545335000000, 0.314762795000000, 0.811309320000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.757545335000000, 0.314762795000000, 0.811309320000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.257545335000000, 0.814762795000000, 0.811309320000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.757545335000000, 0.814762795000000, 0.811309320000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.166755945000000, 0.182698860000000, 0.006357150000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.666755945000000, 0.182698860000000, 0.006357150000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.166755945000000, 0.682698860000000, 0.006357150000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.666755945000000, 0.682698860000000, 0.006357150000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.351518885000000, 0.189946020000000, 0.615362210000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.851518885000000, 0.189946020000000, 0.615362210000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.351518885000000, 0.689946020000000, 0.615362210000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.851518885000000, 0.689946020000000, 0.615362210000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.166755945000000, 0.317301140000000, 0.506357150000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.666755945000000, 0.317301140000000, 0.506357150000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.166755945000000, 0.817301140000000, 0.506357150000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.666755945000000, 0.817301140000000, 0.506357150000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.257545335000000, 0.185237205000000, 0.311309320000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.757545335000000, 0.185237205000000, 0.311309320000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.257545335000000, 0.685237205000000, 0.311309320000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.757545335000000, 0.685237205000000, 0.311309320000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.444739430000000, 0.197649250000000, 0.925356300000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.944739430000000, 0.197649250000000, 0.925356300000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.444739430000000, 0.697649250000000, 0.925356300000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.944739430000000, 0.697649250000000, 0.925356300000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.230597900000000, 0.012909740000000, 0.672529960000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.730597900000000, 0.012909740000000, 0.672529960000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.230597900000000, 0.512909740000000, 0.672529960000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.730597900000000, 0.512909740000000, 0.672529960000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.074840185000000, 0.311982530000000, 0.189613050000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.574840185000000, 0.311982530000000, 0.189613050000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.074840185000000, 0.811982530000000, 0.189613050000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.574840185000000, 0.811982530000000, 0.189613050000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.323334215000000, 0.013260495000000, 0.983782140000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.823334215000000, 0.013260495000000, 0.983782140000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.323334215000000, 0.513260495000000, 0.983782140000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.823334215000000, 0.513260495000000, 0.983782140000000 ] mass: 28.085500 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.422447920000000, 0.417348165000000, 0.477143190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.922447920000000, 0.417348165000000, 0.477143190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.422447920000000, 0.917348165000000, 0.477143190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.922447920000000, 0.917348165000000, 0.477143190000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.340922615000000, 0.435443680000000, 0.136036240000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.840922615000000, 0.435443680000000, 0.136036240000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.340922615000000, 0.935443680000000, 0.136036240000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.840922615000000, 0.935443680000000, 0.136036240000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.055615835000000, 0.309716135000000, 0.365692440000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.555615835000000, 0.309716135000000, 0.365692440000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.055615835000000, 0.809716135000000, 0.365692440000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.555615835000000, 0.809716135000000, 0.365692440000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.215499135000000, 0.065702285000000, 0.022561340000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.715499135000000, 0.065702285000000, 0.022561340000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.215499135000000, 0.565702285000000, 0.022561340000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.715499135000000, 0.565702285000000, 0.022561340000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 81 coordinates: [ 0.459998735000000, 0.289412235000000, 0.059756670000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.959998735000000, 0.289412235000000, 0.059756670000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.459998735000000, 0.789412235000000, 0.059756670000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.959998735000000, 0.789412235000000, 0.059756670000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.125621485000000, 0.422451030000000, 0.168324640000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.625621485000000, 0.422451030000000, 0.168324640000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.125621485000000, 0.922451030000000, 0.168324640000000 ] mass: 14.006700 reduced_to: 85 - 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