# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff7ad7c0-cb7e-4c6d-b530-3cef7862bb48/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 NaP5 / Pnma (62) / materials id 31086](https://mdr.nims.go.jp/datasets/677e111d-3439-4dd8-b24f-1c74230e1d83) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.899822580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.476819910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.942804090000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.425468310000000, 0.250000000000000, 0.092302770000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.574531690000000, 0.750000000000000, 0.907697230000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.074531690000000, 0.750000000000000, 0.592302770000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.925468310000000, 0.250000000000000, 0.407697230000000 ] mass: 22.989769 - symbol: P # 5 coordinates: [ 0.081360810000000, 0.012324450000000, 0.097218270000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.918639190000000, 0.512324450000000, 0.902781730000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.418639190000000, 0.987675550000000, 0.597218270000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.581360810000000, 0.487675550000000, 0.402781730000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.918639190000000, 0.987675550000000, 0.902781730000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.081360810000000, 0.487675550000000, 0.097218270000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.581360810000000, 0.012324450000000, 0.402781730000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.418639190000000, 0.512324450000000, 0.597218270000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.138448980000000, 0.250000000000000, 0.634242880000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.861551020000000, 0.750000000000000, 0.365757120000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.361551020000000, 0.750000000000000, 0.134242880000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.638448980000000, 0.250000000000000, 0.865757120000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.310605650000000, 0.250000000000000, 0.478601760000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.689394350000000, 0.750000000000000, 0.521398240000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.189394350000000, 0.750000000000000, 0.978601760000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.810605650000000, 0.250000000000000, 0.021398240000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.687412710000000, 0.250000000000000, 0.562795130000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.312587290000000, 0.750000000000000, 0.437204870000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.812587290000000, 0.750000000000000, 0.062795130000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.187412710000000, 0.250000000000000, 0.937204870000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.091744612599006, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.154396758578393, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144034022426233 ] # c*unit_cell: lattice: - [ 10.899822580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.476819910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.942804090000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.425468310000000, 0.250000000000000, 0.092302770000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.574531690000000, 0.750000000000000, 0.907697230000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.074531690000000, 0.750000000000000, 0.592302770000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.925468310000000, 0.250000000000000, 0.407697230000000 ] mass: 22.989769 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.081360810000000, 0.012324450000000, 0.097218270000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.918639190000000, 0.512324450000000, 0.902781730000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.418639190000000, 0.987675550000000, 0.597218270000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.581360810000000, 0.487675550000000, 0.402781730000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.918639190000000, 0.987675550000000, 0.902781730000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.081360810000000, 0.487675550000000, 0.097218270000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.581360810000000, 0.012324450000000, 0.402781730000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.418639190000000, 0.512324450000000, 0.597218270000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.138448980000000, 0.250000000000000, 0.634242880000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.861551020000000, 0.750000000000000, 0.365757120000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.361551020000000, 0.750000000000000, 0.134242880000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.638448980000000, 0.250000000000000, 0.865757120000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.310605650000000, 0.250000000000000, 0.478601760000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.689394350000000, 0.750000000000000, 0.521398240000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.189394350000000, 0.750000000000000, 0.978601760000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.810605650000000, 0.250000000000000, 0.021398240000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.687412710000000, 0.250000000000000, 0.562795130000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.312587290000000, 0.750000000000000, 0.437204870000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.812587290000000, 0.750000000000000, 0.062795130000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.187412710000000, 0.250000000000000, 0.937204870000000 ] mass: 30.973762 reduced_to: 24supercell: lattice: - [ 10.899822580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.953639819999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.885608180000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.425468310000000, 0.125000000000000, 0.046151385000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.425468310000000, 0.625000000000000, 0.046151385000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.425468310000000, 0.125000000000000, 0.546151385000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.425468310000000, 0.625000000000000, 0.546151385000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.574531690000000, 0.375000000000000, 0.453848615000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.574531690000000, 0.875000000000000, 0.453848615000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.574531690000000, 0.375000000000000, 0.953848615000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.574531690000000, 0.875000000000000, 0.953848615000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.074531690000000, 0.375000000000000, 0.296151385000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.074531690000000, 0.875000000000000, 0.296151385000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.074531690000000, 0.375000000000000, 0.796151385000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.074531690000000, 0.875000000000000, 0.796151385000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.925468310000000, 0.125000000000000, 0.203848615000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.925468310000000, 0.625000000000000, 0.203848615000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.925468310000000, 0.125000000000000, 0.703848615000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.925468310000000, 0.625000000000000, 0.703848615000000 ] mass: 22.989769 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.081360810000000, 0.006162225000000, 0.048609135000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.081360810000000, 0.506162225000000, 0.048609135000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.081360810000000, 0.006162225000000, 0.548609135000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.081360810000000, 0.506162225000000, 0.548609135000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.918639190000000, 0.256162225000000, 0.451390865000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.918639190000000, 0.756162225000000, 0.451390865000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.918639190000000, 0.256162225000000, 0.951390865000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.918639190000000, 0.756162225000000, 0.951390865000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.418639190000000, 0.493837775000000, 0.298609135000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.418639190000000, 0.993837775000000, 0.298609135000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.418639190000000, 0.493837775000000, 0.798609135000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.418639190000000, 0.993837775000000, 0.798609135000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.581360810000000, 0.243837775000000, 0.201390865000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.581360810000000, 0.743837775000000, 0.201390865000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.581360810000000, 0.243837775000000, 0.701390865000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.581360810000000, 0.743837775000000, 0.701390865000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.918639190000000, 0.493837775000000, 0.451390865000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.918639190000000, 0.993837775000000, 0.451390865000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.918639190000000, 0.493837775000000, 0.951390865000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.918639190000000, 0.993837775000000, 0.951390865000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.081360810000000, 0.243837775000000, 0.048609135000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.081360810000000, 0.743837775000000, 0.048609135000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.081360810000000, 0.243837775000000, 0.548609135000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.081360810000000, 0.743837775000000, 0.548609135000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.581360810000000, 0.006162225000000, 0.201390865000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.581360810000000, 0.506162225000000, 0.201390865000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.581360810000000, 0.006162225000000, 0.701390865000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.581360810000000, 0.506162225000000, 0.701390865000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.418639190000000, 0.256162225000000, 0.298609135000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.418639190000000, 0.756162225000000, 0.298609135000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.418639190000000, 0.256162225000000, 0.798609135000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.418639190000000, 0.756162225000000, 0.798609135000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.138448980000000, 0.125000000000000, 0.317121440000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.138448980000000, 0.625000000000000, 0.317121440000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.138448980000000, 0.125000000000000, 0.817121440000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.138448980000000, 0.625000000000000, 0.817121440000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.861551020000000, 0.375000000000000, 0.182878560000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.861551020000000, 0.875000000000000, 0.182878560000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.861551020000000, 0.375000000000000, 0.682878560000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.861551020000000, 0.875000000000000, 0.682878560000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.361551020000000, 0.375000000000000, 0.067121440000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.361551020000000, 0.875000000000000, 0.067121440000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.361551020000000, 0.375000000000000, 0.567121440000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.361551020000000, 0.875000000000000, 0.567121440000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.638448980000000, 0.125000000000000, 0.432878560000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.638448980000000, 0.625000000000000, 0.432878560000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.638448980000000, 0.125000000000000, 0.932878560000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.638448980000000, 0.625000000000000, 0.932878560000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.310605650000000, 0.125000000000000, 0.239300880000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.310605650000000, 0.625000000000000, 0.239300880000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.310605650000000, 0.125000000000000, 0.739300880000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.310605650000000, 0.625000000000000, 0.739300880000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.689394350000000, 0.375000000000000, 0.260699120000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.689394350000000, 0.875000000000000, 0.260699120000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.689394350000000, 0.375000000000000, 0.760699120000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.689394350000000, 0.875000000000000, 0.760699120000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.189394350000000, 0.375000000000000, 0.489300880000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.189394350000000, 0.875000000000000, 0.489300880000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.189394350000000, 0.375000000000000, 0.989300880000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.189394350000000, 0.875000000000000, 0.989300880000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.810605650000000, 0.125000000000000, 0.010699120000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.810605650000000, 0.625000000000000, 0.010699120000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.810605650000000, 0.125000000000000, 0.510699120000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.810605650000000, 0.625000000000000, 0.510699120000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 81 coordinates: [ 0.687412710000000, 0.125000000000000, 0.281397565000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.687412710000000, 0.625000000000000, 0.281397565000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 83 coordinates: [ 0.687412710000000, 0.125000000000000, 0.781397565000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 84 coordinates: [ 0.687412710000000, 0.625000000000000, 0.781397565000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 85 coordinates: [ 0.312587290000000, 0.375000000000000, 0.218602435000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.312587290000000, 0.875000000000000, 0.218602435000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.312587290000000, 0.375000000000000, 0.718602435000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.312587290000000, 0.875000000000000, 0.718602435000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 89 coordinates: [ 0.812587290000000, 0.375000000000000, 0.031397565000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 90 coordinates: [ 0.812587290000000, 0.875000000000000, 0.031397565000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 91 coordinates: [ 0.812587290000000, 0.375000000000000, 0.531397565000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 92 coordinates: [ 0.812587290000000, 0.875000000000000, 0.531397565000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 93 coordinates: [ 0.187412710000000, 0.125000000000000, 0.468602435000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 94 coordinates: [ 0.187412710000000, 0.625000000000000, 0.468602435000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 95 coordinates: [ 0.187412710000000, 0.125000000000000, 0.968602435000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 96 coordinates: [ 0.187412710000000, 0.625000000000000, 0.968602435000000 ] mass: 30.973762 reduced_to: 93born_effective_charge:- # 1 (Na) - [ 1.333326310000000, 0.000000000000000, -0.020455300000000 ] - [ 0.000000000000000, 1.373151530000000, 0.000000000000000 ] - [ -0.063999640000000, 0.000000000000000, 1.448217620000000 ]- # 2 (Na) - [ 1.333326310000000, 0.000000000000000, -0.020455300000000 ] - [ 0.000000000000000, 1.373151530000000, 0.000000000000000 ] - [ -0.063999640000000, 0.000000000000000, 1.448217620000000 ]- # 3 (Na) - [ 1.333326310000000, 0.000000000000000, 0.020455300000000 ] - [ 0.000000000000000, 1.373151530000000, 0.000000000000000 ] - [ 0.063999640000000, 0.000000000000000, 1.448217620000000 ]- # 4 (Na) - [ 1.333326310000000, 0.000000000000000, 0.020455300000000 ] - [ 0.000000000000000, 1.373151530000000, 0.000000000000000 ] - [ 0.063999640000000, 0.000000000000000, 1.448217620000000 ]- # 5 (P) - [ -0.231024550000000, 0.037507640000000, 0.458934180000000 ] - [ 0.166965850000000, -0.619656760000000, -0.134920520000000 ] - [ -0.146417950000000, 0.125443890000000, -0.396288110000000 ]- # 6 (P) - [ -0.231024550000000, -0.037507640000000, 0.458934180000000 ] - [ -0.166965850000000, -0.619656760000000, 0.134920520000000 ] - [ -0.146417950000000, -0.125443890000000, -0.396288110000000 ]- # 7 (P) - [ -0.231024550000000, 0.037507640000000, -0.458934180000000 ] - [ 0.166965850000000, -0.619656760000000, 0.134920520000000 ] - [ 0.146417950000000, -0.125443890000000, -0.396288110000000 ]- # 8 (P) - [ -0.231024550000000, -0.037507640000000, -0.458934180000000 ] - [ -0.166965850000000, -0.619656760000000, -0.134920520000000 ] - [ 0.146417950000000, 0.125443890000000, -0.396288110000000 ]- # 9 (P) - 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