# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21424eb6-19f9-4710-b9dd-8a33a62ac1da/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 Ba2Nd7Si11N23 / Cmmm (65) / materials id 567918](https://mdr.nims.go.jp/datasets/1868c7fc-af39-4169-88d0-44129bc1d1fe) ## 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: "Cmmm" number: 65 Hall_symbol: "-C 2 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.463918610000000, -11.525602129999999, 0.000000000000000 ] # a - [ 5.463918610000000, 11.525602129999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.683193449999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796216500000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.334683570000000, 0.334683570000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.665316430000000, 0.665316430000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203783500000000 ] mass: 137.327000 - symbol: Nd # 5 coordinates: [ 0.379936080000000, 0.620063920000000, 0.296029340000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.265213100000000 ] mass: 144.242000 - symbol: Nd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.265213100000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.163293880000000, 0.836706120000000, 0.000000000000000 ] mass: 144.242000 - symbol: Nd # 9 coordinates: [ 0.682583330000000, 0.887358830000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 10 coordinates: [ 0.379936080000000, 0.620063920000000, 0.703970660000000 ] mass: 144.242000 - symbol: Nd # 11 coordinates: [ 0.887358830000000, 0.682583330000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 12 coordinates: [ 0.620063920000000, 0.379936080000000, 0.703970660000000 ] mass: 144.242000 - symbol: Nd # 13 coordinates: [ 0.112641170000000, 0.317416670000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 14 coordinates: [ 0.620063920000000, 0.379936080000000, 0.296029340000000 ] mass: 144.242000 - symbol: Nd # 15 coordinates: [ 0.836706120000000, 0.163293880000000, 0.000000000000000 ] mass: 144.242000 - symbol: Nd # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.734786900000000 ] mass: 144.242000 - symbol: Nd # 17 coordinates: [ 0.317416670000000, 0.112641170000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.734786900000000 ] mass: 144.242000 - symbol: Si # 19 coordinates: [ 0.174654860000000, 0.825345140000000, 0.338625530000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.115992630000000, 0.347141690000000, 0.839062240000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.174654860000000, 0.825345140000000, 0.661374470000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.652656330000000, 0.652656330000000, 0.328570030000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.286334230000000, 0.713665770000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.571036810000000, 0.167455750000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.713665770000000, 0.286334230000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.115992630000000, 0.347141690000000, 0.160937760000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.825345140000000, 0.174654860000000, 0.338625530000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.167455750000000, 0.571036810000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.428963190000000, 0.832544250000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.347343670000000, 0.347343670000000, 0.671429970000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.347141690000000, 0.115992630000000, 0.839062240000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.825345140000000, 0.174654860000000, 0.661374470000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.347343670000000, 0.347343670000000, 0.328570030000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.884007370000000, 0.652858310000000, 0.160937760000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.832544250000000, 0.428963190000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.652656330000000, 0.652656330000000, 0.671429970000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.347141690000000, 0.115992630000000, 0.160937760000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.652858310000000, 0.884007370000000, 0.160937760000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.652858310000000, 0.884007370000000, 0.839062240000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.884007370000000, 0.652858310000000, 0.839062240000000 ] mass: 28.085500 - symbol: N # 41 coordinates: [ 0.259852760000000, 0.740147240000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.861144280000000, 0.138855720000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 43 coordinates: [ 0.735877470000000, 0.915436170000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 44 coordinates: [ 0.335610980000000, 0.215427520000000, 0.734117400000000 ] mass: 14.006700 - symbol: N # 45 coordinates: [ 0.084563830000000, 0.264122530000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 46 coordinates: [ 0.720464730000000, 0.029814030000000, 0.754331760000000 ] mass: 14.006700 - symbol: N # 47 coordinates: [ 0.029814030000000, 0.720464730000000, 0.245668240000000 ] mass: 14.006700 - symbol: N # 48 coordinates: [ 0.279535270000000, 0.970185970000000, 0.245668240000000 ] mass: 14.006700 - symbol: N # 49 coordinates: [ 0.194126620000000, 0.515909520000000, 0.146454870000000 ] mass: 14.006700 - symbol: N # 50 coordinates: [ 0.215427520000000, 0.335610980000000, 0.265882600000000 ] mass: 14.006700 - symbol: N # 51 coordinates: [ 0.484090480000000, 0.805873380000000, 0.853545130000000 ] mass: 14.006700 - symbol: N # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 53 coordinates: [ 0.279535270000000, 0.970185970000000, 0.754331760000000 ] mass: 14.006700 - symbol: N # 54 coordinates: [ 0.805873380000000, 0.484090480000000, 0.146454870000000 ] mass: 14.006700 - symbol: N # 55 coordinates: [ 0.970185970000000, 0.279535270000000, 0.754331760000000 ] mass: 14.006700 - symbol: N # 56 coordinates: [ 0.209884250000000, 0.539134990000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 57 coordinates: [ 0.664389020000000, 0.784572480000000, 0.734117400000000 ] mass: 14.006700 - symbol: N # 58 coordinates: [ 0.515909520000000, 0.194126620000000, 0.146454870000000 ] mass: 14.006700 - symbol: N # 59 coordinates: [ 0.784572480000000, 0.664389020000000, 0.265882600000000 ] mass: 14.006700 - symbol: N # 60 coordinates: [ 0.751485640000000, 0.248514360000000, 0.650634540000000 ] mass: 14.006700 - symbol: N # 61 coordinates: [ 0.515909520000000, 0.194126620000000, 0.853545130000000 ] mass: 14.006700 - symbol: N # 62 coordinates: [ 0.335610980000000, 0.215427520000000, 0.265882600000000 ] mass: 14.006700 - symbol: N # 63 coordinates: [ 0.194126620000000, 0.515909520000000, 0.853545130000000 ] mass: 14.006700 - symbol: N # 64 coordinates: [ 0.664389020000000, 0.784572480000000, 0.265882600000000 ] mass: 14.006700 - symbol: N # 65 coordinates: [ 0.029814030000000, 0.720464730000000, 0.754331760000000 ] mass: 14.006700 - symbol: N # 66 coordinates: [ 0.138855720000000, 0.861144280000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 67 coordinates: [ 0.970185970000000, 0.279535270000000, 0.245668240000000 ] mass: 14.006700 - symbol: N # 68 coordinates: [ 0.315356580000000, 0.315356580000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 69 coordinates: [ 0.684643420000000, 0.684643420000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 70 coordinates: [ 0.805873380000000, 0.484090480000000, 0.853545130000000 ] mass: 14.006700 - symbol: N # 71 coordinates: [ 0.790115750000000, 0.460865010000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 72 coordinates: [ 0.784572480000000, 0.664389020000000, 0.734117400000000 ] mass: 14.006700 - symbol: N # 73 coordinates: [ 0.720464730000000, 0.029814030000000, 0.245668240000000 ] mass: 14.006700 - symbol: N # 74 coordinates: [ 0.248514360000000, 0.751485640000000, 0.349365460000000 ] mass: 14.006700 - symbol: N # 75 coordinates: [ 0.740147240000000, 0.259852760000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 76 coordinates: [ 0.248514360000000, 0.751485640000000, 0.650634540000000 ] mass: 14.006700 - symbol: N # 77 coordinates: [ 0.484090480000000, 0.805873380000000, 0.146454870000000 ] mass: 14.006700 - symbol: N # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.275281740000000 ] mass: 14.006700 - symbol: N # 79 coordinates: [ 0.460865010000000, 0.790115750000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 80 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 81 coordinates: [ 0.539134990000000, 0.209884250000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 82 coordinates: [ 0.500000000000000, 0.500000000000000, 0.724718260000000 ] mass: 14.006700 - symbol: N # 83 coordinates: [ 0.215427520000000, 0.335610980000000, 0.734117400000000 ] mass: 14.006700 - symbol: N # 84 coordinates: [ 0.751485640000000, 0.248514360000000, 0.349365460000000 ] mass: 14.006700 - symbol: N # 85 coordinates: [ 0.915436170000000, 0.735877470000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 86 coordinates: [ 0.264122530000000, 0.084563830000000, 0.000000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.091509415803688, -0.043381681439319, 0.000000000000000 ] # a* - [ 0.091509415803688, 0.043381681439319, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103271715592959 ] # c*unit_cell: lattice: - [ 10.927837220000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.051204259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.683193449999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.796216500000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.334683570000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.165316430000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.203783500000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796216500000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.834683570000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.665316430000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203783500000000 ] mass: 137.327000 reduced_to: 4 - symbol: Nd # 9 coordinates: [ 0.500000000000000, 0.120063920000000, 0.296029340000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.265213100000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.265213100000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.500000000000000, 0.336706120000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 12 - symbol: Nd # 13 coordinates: [ 0.784971080000000, 0.102387750000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.500000000000000, 0.120063920000000, 0.703970660000000 ] mass: 144.242000 reduced_to: 14 - symbol: Nd # 15 coordinates: [ 0.284971080000000, 0.397612250000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 15 - symbol: Nd # 16 coordinates: [ 0.000000000000000, 0.379936080000000, 0.703970660000000 ] mass: 144.242000 reduced_to: 16 - symbol: Nd # 17 coordinates: [ 0.215028920000000, 0.102387750000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.000000000000000, 0.379936080000000, 0.296029340000000 ] mass: 144.242000 reduced_to: 18 - symbol: Nd # 19 coordinates: [ 0.000000000000000, 0.163293880000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.250000000000000, 0.250000000000000, 0.734786900000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 21 coordinates: [ 0.715028920000000, 0.397612250000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.734786900000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 23 coordinates: [ 0.000000000000000, 0.620063920000000, 0.296029340000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.265213100000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.265213100000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 26 coordinates: [ 0.000000000000000, 0.836706120000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 12 - symbol: Nd # 27 coordinates: [ 0.284971080000000, 0.602387750000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 28 coordinates: [ 0.000000000000000, 0.620063920000000, 0.703970660000000 ] mass: 144.242000 reduced_to: 14 - symbol: Nd # 29 coordinates: [ 0.784971080000000, 0.897612250000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 15 - symbol: Nd # 30 coordinates: [ 0.500000000000000, 0.879936080000000, 0.703970660000000 ] mass: 144.242000 reduced_to: 16 - symbol: Nd # 31 coordinates: [ 0.715028920000000, 0.602387750000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 32 coordinates: [ 0.500000000000000, 0.879936080000000, 0.296029340000000 ] mass: 144.242000 reduced_to: 18 - symbol: Nd # 33 coordinates: [ 0.500000000000000, 0.663293880000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.734786900000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 35 coordinates: [ 0.215028920000000, 0.897612250000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.734786900000000 ] mass: 144.242000 reduced_to: 22 - symbol: Si # 37 coordinates: [ 0.500000000000000, 0.325345140000000, 0.338625530000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.231567160000000, 0.115574530000000, 0.839062240000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.500000000000000, 0.325345140000000, 0.661374470000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.152656330000000, 0.500000000000000, 0.328570030000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.500000000000000, 0.213665770000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.869246280000000, 0.298209470000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.000000000000000, 0.286334230000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.231567160000000, 0.115574530000000, 0.160937760000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.174654860000000, 0.338625530000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.369246280000000, 0.201790530000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.630753720000000, 0.201790530000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.347343670000000, 0.000000000000000, 0.671429970000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.731567160000000, 0.384425470000000, 0.839062240000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.000000000000000, 0.174654860000000, 0.661374470000000 ] mass: 28.085500 reduced_to: 50 - symbol: Si # 51 coordinates: [ 0.347343670000000, 0.000000000000000, 0.328570030000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.268432840000000, 0.384425470000000, 0.160937760000000 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 53 coordinates: [ 0.130753720000000, 0.298209470000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.152656330000000, 0.500000000000000, 0.671429970000000 ] mass: 28.085500 reduced_to: 54 - symbol: Si # 55 coordinates: [ 0.731567160000000, 0.384425470000000, 0.160937760000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.768432840000000, 0.115574530000000, 0.160937760000000 ] mass: 28.085500 reduced_to: 56 - symbol: Si # 57 coordinates: [ 0.768432840000000, 0.115574530000000, 0.839062240000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.268432840000000, 0.384425470000000, 0.839062240000000 ] mass: 28.085500 reduced_to: 58 - symbol: Si # 59 coordinates: [ 0.000000000000000, 0.825345140000000, 0.338625530000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 60 coordinates: [ 0.731567160000000, 0.615574530000000, 0.839062240000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 61 coordinates: [ 0.000000000000000, 0.825345140000000, 0.661374470000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 62 coordinates: [ 0.652656330000000, 0.000000000000000, 0.328570030000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 63 coordinates: [ 0.000000000000000, 0.713665770000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 64 coordinates: [ 0.369246280000000, 0.798209470000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 42 - symbol: Si # 65 coordinates: [ 0.500000000000000, 0.786334230000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 66 coordinates: [ 0.731567160000000, 0.615574530000000, 0.160937760000000 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 67 coordinates: [ 0.500000000000000, 0.674654860000000, 0.338625530000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 68 coordinates: [ 0.869246280000000, 0.701790530000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 69 coordinates: [ 0.130753720000000, 0.701790530000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 70 coordinates: [ 0.847343670000000, 0.500000000000000, 0.671429970000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 71 coordinates: [ 0.231567160000000, 0.884425470000000, 0.839062240000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 72 coordinates: [ 0.500000000000000, 0.674654860000000, 0.661374470000000 ] mass: 28.085500 reduced_to: 50 - symbol: Si # 73 coordinates: [ 0.847343670000000, 0.500000000000000, 0.328570030000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 74 coordinates: [ 0.768432840000000, 0.884425470000000, 0.160937760000000 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 75 coordinates: [ 0.630753720000000, 0.798209470000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 76 coordinates: [ 0.652656330000000, 0.000000000000000, 0.671429970000000 ] mass: 28.085500 reduced_to: 54 - symbol: Si # 77 coordinates: [ 0.231567160000000, 0.884425470000000, 0.160937760000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 78 coordinates: [ 0.268432840000000, 0.615574530000000, 0.160937760000000 ] mass: 28.085500 reduced_to: 56 - symbol: Si # 79 coordinates: [ 0.268432840000000, 0.615574530000000, 0.839062240000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 80 coordinates: [ 0.768432840000000, 0.884425470000000, 0.839062240000000 ] mass: 28.085500 reduced_to: 58 - symbol: N # 81 coordinates: [ 0.500000000000000, 0.240147240000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.000000000000000, 0.138855720000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 83 coordinates: [ 0.825656820000000, 0.089779350000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 83 - symbol: N # 84 coordinates: [ 0.775519250000000, 0.439908270000000, 0.734117400000000 ] mass: 14.006700 reduced_to: 84 - symbol: N # 85 coordinates: [ 0.174343180000000, 0.089779350000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.875139380000000, 0.154674650000000, 0.754331760000000 ] mass: 14.006700 reduced_to: 86 - symbol: N # 87 coordinates: [ 0.375139380000000, 0.345325350000000, 0.245668240000000 ] mass: 14.006700 reduced_to: 87 - 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