# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31a4ac6b-07a6-492a-b54c-e694fbebc742/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 NaP / P2_12_12_1 (19) / materials id 7440](https://mdr.nims.go.jp/datasets/9c2e0ea3-e2df-4f8f-8fbb-fb22f6ed1162) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.600376870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.987140670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.052887530000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.844314000000000, 0.331118510000000, 0.717539710000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.344314000000000, 0.168881490000000, 0.282460290000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.155686000000000, 0.831118510000000, 0.782460290000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.655686000000000, 0.668881490000000, 0.217539710000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.115307460000000, 0.614607920000000, 0.418232990000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.615307460000000, 0.885392080000000, 0.581767010000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.884692540000000, 0.114607920000000, 0.081767010000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.384692540000000, 0.385392080000000, 0.918232990000000 ] mass: 22.989769 - symbol: P # 9 coordinates: [ 0.613352450000000, 0.443267570000000, 0.466169950000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.113352450000000, 0.056732430000000, 0.533830050000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.386647550000000, 0.943267570000000, 0.033830050000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.886647550000000, 0.556732430000000, 0.966169950000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.346831200000000, 0.321614670000000, 0.617001620000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.846831200000000, 0.178385330000000, 0.382998380000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.653168800000000, 0.821614670000000, 0.882998380000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.153168800000000, 0.678385330000000, 0.117001620000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.178559411841868, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.167024637488599, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099473907075533 ] # c*unit_cell: lattice: - [ 5.600376870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.987140670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.052887530000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.844314000000000, 0.331118510000000, 0.717539710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.344314000000000, 0.168881490000000, 0.282460290000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.155686000000000, 0.831118510000000, 0.782460290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.655686000000000, 0.668881490000000, 0.217539710000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.115307460000000, 0.614607920000000, 0.418232990000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.615307460000000, 0.885392080000000, 0.581767010000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.884692540000000, 0.114607920000000, 0.081767010000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.384692540000000, 0.385392080000000, 0.918232990000000 ] mass: 22.989769 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.613352450000000, 0.443267570000000, 0.466169950000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.113352450000000, 0.056732430000000, 0.533830050000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.386647550000000, 0.943267570000000, 0.033830050000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.886647550000000, 0.556732430000000, 0.966169950000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.346831200000000, 0.321614670000000, 0.617001620000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.846831200000000, 0.178385330000000, 0.382998380000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.653168800000000, 0.821614670000000, 0.882998380000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.153168800000000, 0.678385330000000, 0.117001620000000 ] mass: 30.973762 reduced_to: 16supercell: lattice: - [ 11.200753740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.974281339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.105775059999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.422157000000000, 0.165559255000000, 0.358769855000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.922157000000000, 0.165559255000000, 0.358769855000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.422157000000000, 0.665559255000000, 0.358769855000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.922157000000000, 0.665559255000000, 0.358769855000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.422157000000000, 0.165559255000000, 0.858769855000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.922157000000000, 0.165559255000000, 0.858769855000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.422157000000000, 0.665559255000000, 0.858769855000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.922157000000000, 0.665559255000000, 0.858769855000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.172157000000000, 0.084440745000000, 0.141230145000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.672157000000000, 0.084440745000000, 0.141230145000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.172157000000000, 0.584440745000000, 0.141230145000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.672157000000000, 0.584440745000000, 0.141230145000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.172157000000000, 0.084440745000000, 0.641230145000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.672157000000000, 0.084440745000000, 0.641230145000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.172157000000000, 0.584440745000000, 0.641230145000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.672157000000000, 0.584440745000000, 0.641230145000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.077843000000000, 0.415559255000000, 0.391230145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.577843000000000, 0.415559255000000, 0.391230145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.077843000000000, 0.915559255000000, 0.391230145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.577843000000000, 0.915559255000000, 0.391230145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.077843000000000, 0.415559255000000, 0.891230145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.577843000000000, 0.415559255000000, 0.891230145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.077843000000000, 0.915559255000000, 0.891230145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.577843000000000, 0.915559255000000, 0.891230145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.327843000000000, 0.334440745000000, 0.108769855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.827843000000000, 0.334440745000000, 0.108769855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.327843000000000, 0.834440745000000, 0.108769855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.827843000000000, 0.834440745000000, 0.108769855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.327843000000000, 0.334440745000000, 0.608769855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.827843000000000, 0.334440745000000, 0.608769855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.327843000000000, 0.834440745000000, 0.608769855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.827843000000000, 0.834440745000000, 0.608769855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.057653730000000, 0.307303960000000, 0.209116495000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.557653730000000, 0.307303960000000, 0.209116495000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.057653730000000, 0.807303960000000, 0.209116495000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.557653730000000, 0.807303960000000, 0.209116495000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.057653730000000, 0.307303960000000, 0.709116495000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 38 coordinates: [ 0.557653730000000, 0.307303960000000, 0.709116495000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 39 coordinates: [ 0.057653730000000, 0.807303960000000, 0.709116495000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 40 coordinates: [ 0.557653730000000, 0.807303960000000, 0.709116495000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 41 coordinates: [ 0.307653730000000, 0.442696040000000, 0.290883505000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.807653730000000, 0.442696040000000, 0.290883505000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.307653730000000, 0.942696040000000, 0.290883505000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.807653730000000, 0.942696040000000, 0.290883505000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.307653730000000, 0.442696040000000, 0.790883505000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 46 coordinates: [ 0.807653730000000, 0.442696040000000, 0.790883505000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 47 coordinates: [ 0.307653730000000, 0.942696040000000, 0.790883505000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 48 coordinates: [ 0.807653730000000, 0.942696040000000, 0.790883505000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 49 coordinates: [ 0.442346270000000, 0.057303960000000, 0.040883505000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.942346270000000, 0.057303960000000, 0.040883505000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.442346270000000, 0.557303960000000, 0.040883505000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.942346270000000, 0.557303960000000, 0.040883505000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.442346270000000, 0.057303960000000, 0.540883505000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.942346270000000, 0.057303960000000, 0.540883505000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.442346270000000, 0.557303960000000, 0.540883505000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 56 coordinates: [ 0.942346270000000, 0.557303960000000, 0.540883505000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 57 coordinates: [ 0.192346270000000, 0.192696040000000, 0.459116495000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.692346270000000, 0.192696040000000, 0.459116495000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.192346270000000, 0.692696040000000, 0.459116495000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.692346270000000, 0.692696040000000, 0.459116495000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.192346270000000, 0.192696040000000, 0.959116495000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 62 coordinates: [ 0.692346270000000, 0.192696040000000, 0.959116495000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 63 coordinates: [ 0.192346270000000, 0.692696040000000, 0.959116495000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 64 coordinates: [ 0.692346270000000, 0.692696040000000, 0.959116495000000 ] mass: 22.989769 reduced_to: 57 - symbol: P # 65 coordinates: [ 0.306676225000000, 0.221633785000000, 0.233084975000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.806676225000000, 0.221633785000000, 0.233084975000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.306676225000000, 0.721633785000000, 0.233084975000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.806676225000000, 0.721633785000000, 0.233084975000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.306676225000000, 0.221633785000000, 0.733084975000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 70 coordinates: [ 0.806676225000000, 0.221633785000000, 0.733084975000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 71 coordinates: [ 0.306676225000000, 0.721633785000000, 0.733084975000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 72 coordinates: [ 0.806676225000000, 0.721633785000000, 0.733084975000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 73 coordinates: [ 0.056676225000000, 0.028366215000000, 0.266915025000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.556676225000000, 0.028366215000000, 0.266915025000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.056676225000000, 0.528366215000000, 0.266915025000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.556676225000000, 0.528366215000000, 0.266915025000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.056676225000000, 0.028366215000000, 0.766915025000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 78 coordinates: [ 0.556676225000000, 0.028366215000000, 0.766915025000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 79 coordinates: [ 0.056676225000000, 0.528366215000000, 0.766915025000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 80 coordinates: [ 0.556676225000000, 0.528366215000000, 0.766915025000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 81 coordinates: [ 0.193323775000000, 0.471633785000000, 0.016915025000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.693323775000000, 0.471633785000000, 0.016915025000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 83 coordinates: [ 0.193323775000000, 0.971633785000000, 0.016915025000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 84 coordinates: [ 0.693323775000000, 0.971633785000000, 0.016915025000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 85 coordinates: [ 0.193323775000000, 0.471633785000000, 0.516915025000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 86 coordinates: [ 0.693323775000000, 0.471633785000000, 0.516915025000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 87 coordinates: [ 0.193323775000000, 0.971633785000000, 0.516915025000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 88 coordinates: [ 0.693323775000000, 0.971633785000000, 0.516915025000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 89 coordinates: [ 0.443323775000000, 0.278366215000000, 0.483084975000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 90 coordinates: [ 0.943323775000000, 0.278366215000000, 0.483084975000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 91 coordinates: [ 0.443323775000000, 0.778366215000000, 0.483084975000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 92 coordinates: [ 0.943323775000000, 0.778366215000000, 0.483084975000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 93 coordinates: [ 0.443323775000000, 0.278366215000000, 0.983084975000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 94 coordinates: [ 0.943323775000000, 0.278366215000000, 0.983084975000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 95 coordinates: [ 0.443323775000000, 0.778366215000000, 0.983084975000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 96 coordinates: [ 0.943323775000000, 0.778366215000000, 0.983084975000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 97 coordinates: [ 0.173415600000000, 0.160807335000000, 0.308500810000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 98 coordinates: [ 0.673415600000000, 0.160807335000000, 0.308500810000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 99 coordinates: [ 0.173415600000000, 0.660807335000000, 0.308500810000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 100 coordinates: [ 0.673415600000000, 0.660807335000000, 0.308500810000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 101 coordinates: [ 0.173415600000000, 0.160807335000000, 0.808500810000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 102 coordinates: [ 0.673415600000000, 0.160807335000000, 0.808500810000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 103 coordinates: [ 0.173415600000000, 0.660807335000000, 0.808500810000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 104 coordinates: [ 0.673415600000000, 0.660807335000000, 0.808500810000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 105 coordinates: [ 0.423415600000000, 0.089192665000000, 0.191499190000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 106 coordinates: [ 0.923415600000000, 0.089192665000000, 0.191499190000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 107 coordinates: [ 0.423415600000000, 0.589192665000000, 0.191499190000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 108 coordinates: [ 0.923415600000000, 0.589192665000000, 0.191499190000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 109 coordinates: [ 0.423415600000000, 0.089192665000000, 0.691499190000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 110 coordinates: [ 0.923415600000000, 0.089192665000000, 0.691499190000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 111 coordinates: [ 0.423415600000000, 0.589192665000000, 0.691499190000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 112 coordinates: [ 0.923415600000000, 0.589192665000000, 0.691499190000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 113 coordinates: [ 0.326584400000000, 0.410807335000000, 0.441499190000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 114 coordinates: [ 0.826584400000000, 0.410807335000000, 0.441499190000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 115 coordinates: [ 0.326584400000000, 0.910807335000000, 0.441499190000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 116 coordinates: [ 0.826584400000000, 0.910807335000000, 0.441499190000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 117 coordinates: [ 0.326584400000000, 0.410807335000000, 0.941499190000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 118 coordinates: [ 0.826584400000000, 0.410807335000000, 0.941499190000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 119 coordinates: [ 0.326584400000000, 0.910807335000000, 0.941499190000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 120 coordinates: [ 0.826584400000000, 0.910807335000000, 0.941499190000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 121 coordinates: [ 0.076584400000000, 0.339192665000000, 0.058500810000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 122 coordinates: [ 0.576584400000000, 0.339192665000000, 0.058500810000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 123 coordinates: [ 0.076584400000000, 0.839192665000000, 0.058500810000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 124 coordinates: [ 0.576584400000000, 0.839192665000000, 0.058500810000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 125 coordinates: [ 0.076584400000000, 0.339192665000000, 0.558500810000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 126 coordinates: [ 0.576584400000000, 0.339192665000000, 0.558500810000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 127 coordinates: [ 0.076584400000000, 0.839192665000000, 0.558500810000000 ] mass: 30.973762 reduced_to: 121 - symbol: P # 128 coordinates: [ 0.576584400000000, 0.839192665000000, 0.558500810000000 ] mass: 30.973762 reduced_to: 121born_effective_charge:- # 1 (Na) - [ 1.205407670000000, -0.030310530000000, 0.037716500000000 ] - [ 0.013532430000000, 0.931279560000000, 0.179814210000000 ] - [ -0.096265380000000, 0.111261460000000, 1.308491630000000 ]- # 2 (Na) - [ 1.205407670000000, 0.030310530000000, -0.037716500000000 ] - [ -0.013532430000000, 0.931279560000000, 0.179814210000000 ] - [ 0.096265380000000, 0.111261460000000, 1.308491630000000 ]- # 3 (Na) - [ 1.205407670000000, 0.030310530000000, 0.037716500000000 ] - [ -0.013532430000000, 0.931279560000000, -0.179814210000000 ] - [ -0.096265380000000, -0.111261460000000, 1.308491630000000 ]- # 4 (Na) - [ 1.205407670000000, -0.030310530000000, -0.037716500000000 ] - 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