# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/696141da-548e-405b-8570-b813dff9f692/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 NaZnPO4 / P2_1/c (14) / materials id 558237](https://mdr.nims.go.jp/datasets/3140177a-7165-4fd1-ba67-061692829ec8) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.224865570000000, 0.000000000000000, 0.000414500000000 ] # a - [ 0.000000000000000, 10.029129660000001, 0.000000000000000 ] # b - [ -5.185778860000000, 0.000000000000000, 7.371836500000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.198557990000000, 0.118156160000000, 0.481891810000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.198557990000000, 0.381843840000000, 0.981891810000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.801442010000000, 0.618156160000000, 0.018108190000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.801442010000000, 0.881843840000000, 0.518108190000000 ] mass: 22.989769 - symbol: Zn # 5 coordinates: [ 0.696778220000000, 0.168456180000000, 0.990593800000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.696778220000000, 0.331543820000000, 0.490593800000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.303221780000000, 0.831543820000000, 0.009406200000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.303221780000000, 0.668456180000000, 0.509406200000000 ] mass: 65.380000 - symbol: P # 9 coordinates: [ 0.421197030000000, 0.400618630000000, 0.718180400000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.578802970000000, 0.900618630000000, 0.781819600000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.421197030000000, 0.099381370000000, 0.218180400000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.578802970000000, 0.599381370000000, 0.281819600000000 ] mass: 30.973762 - symbol: O # 13 coordinates: [ 0.112314890000000, 0.372825630000000, 0.699542420000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.695123530000000, 0.353288550000000, 0.912141330000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.584087490000000, 0.674153310000000, 0.432836270000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.887685110000000, 0.872825630000000, 0.800457580000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.887685110000000, 0.627174370000000, 0.300457580000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.415912510000000, 0.174153310000000, 0.067163730000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.477992480000000, 0.551694200000000, 0.716447520000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.112314890000000, 0.127174370000000, 0.199542420000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.695123530000000, 0.146711450000000, 0.412141330000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.304876470000000, 0.853288550000000, 0.587858670000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.477992480000000, 0.948305800000000, 0.216447520000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.584087490000000, 0.825846690000000, 0.932836270000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.522007520000000, 0.448305800000000, 0.283552480000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.304876470000000, 0.646711450000000, 0.087858670000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.522007520000000, 0.051694200000000, 0.783552480000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.415912510000000, 0.325846690000000, 0.567163730000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.191381803577804, 0.000000000000000, 0.134629099707033 ] # a* - [ 0.000000000000000, 0.099709549472511, 0.000000000000000 ] # b* - [ -0.000010760922001, 0.000000000000000, 0.135643838036583 ] # c*unit_cell: lattice: - [ 5.224865570000000, 0.000000000000000, 0.000414500000000 ] # a - [ 0.000000000000000, 10.029129660000001, 0.000000000000000 ] # b - [ -5.185778860000000, 0.000000000000000, 7.371836500000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.198557990000000, 0.118156160000000, 0.481891810000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.198557990000000, 0.381843840000000, 0.981891810000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.801442010000000, 0.618156160000000, 0.018108190000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.801442010000000, 0.881843840000000, 0.518108190000000 ] mass: 22.989769 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.696778220000000, 0.168456180000000, 0.990593800000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.696778220000000, 0.331543820000000, 0.490593800000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.303221780000000, 0.831543820000000, 0.009406200000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.303221780000000, 0.668456180000000, 0.509406200000000 ] mass: 65.380000 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.421197030000000, 0.400618630000000, 0.718180400000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.578802970000000, 0.900618630000000, 0.781819600000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.421197030000000, 0.099381370000000, 0.218180400000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.578802970000000, 0.599381370000000, 0.281819600000000 ] mass: 30.973762 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.112314890000000, 0.372825630000000, 0.699542420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.695123530000000, 0.353288550000000, 0.912141330000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.584087490000000, 0.674153310000000, 0.432836270000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.887685110000000, 0.872825630000000, 0.800457580000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.887685110000000, 0.627174370000000, 0.300457580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.415912510000000, 0.174153310000000, 0.067163730000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.477992480000000, 0.551694200000000, 0.716447520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.112314890000000, 0.127174370000000, 0.199542420000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.695123530000000, 0.146711450000000, 0.412141330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.304876470000000, 0.853288550000000, 0.587858670000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.477992480000000, 0.948305800000000, 0.216447520000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.584087490000000, 0.825846690000000, 0.932836270000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.522007520000000, 0.448305800000000, 0.283552480000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.304876470000000, 0.646711450000000, 0.087858670000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.522007520000000, 0.051694200000000, 0.783552480000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.415912510000000, 0.325846690000000, 0.567163730000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 10.449731140000001, 0.000000000000000, 0.000829000000000 ] # a - [ 0.000000000000000, 10.029129660000001, 0.000000000000000 ] # b - [ -10.371557720000000, 0.000000000000000, 14.743672999999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.099278995000000, 0.118156160000000, 0.240945905000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.599278995000000, 0.118156160000000, 0.240945905000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.099278995000000, 0.118156160000000, 0.740945905000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.599278995000000, 0.118156160000000, 0.740945905000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.099278995000000, 0.381843840000000, 0.490945905000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.599278995000000, 0.381843840000000, 0.490945905000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.099278995000000, 0.381843840000000, 0.990945905000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.599278995000000, 0.381843840000000, 0.990945905000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.400721005000000, 0.618156160000000, 0.009054095000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.900721005000000, 0.618156160000000, 0.009054095000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.400721005000000, 0.618156160000000, 0.509054095000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.900721005000000, 0.618156160000000, 0.509054095000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.400721005000000, 0.881843840000000, 0.259054095000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.900721005000000, 0.881843840000000, 0.259054095000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.400721005000000, 0.881843840000000, 0.759054095000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.900721005000000, 0.881843840000000, 0.759054095000000 ] mass: 22.989769 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.348389110000000, 0.168456180000000, 0.495296900000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.848389110000000, 0.168456180000000, 0.495296900000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.348389110000000, 0.168456180000000, 0.995296900000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.848389110000000, 0.168456180000000, 0.995296900000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.348389110000000, 0.331543820000000, 0.245296900000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.848389110000000, 0.331543820000000, 0.245296900000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.348389110000000, 0.331543820000000, 0.745296900000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.848389110000000, 0.331543820000000, 0.745296900000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.151610890000000, 0.831543820000000, 0.004703100000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.651610890000000, 0.831543820000000, 0.004703100000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.151610890000000, 0.831543820000000, 0.504703100000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.651610890000000, 0.831543820000000, 0.504703100000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.151610890000000, 0.668456180000000, 0.254703100000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.651610890000000, 0.668456180000000, 0.254703100000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.151610890000000, 0.668456180000000, 0.754703100000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.651610890000000, 0.668456180000000, 0.754703100000000 ] mass: 65.380000 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.210598515000000, 0.400618630000000, 0.359090200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.710598515000000, 0.400618630000000, 0.359090200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.210598515000000, 0.400618630000000, 0.859090200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.710598515000000, 0.400618630000000, 0.859090200000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.289401485000000, 0.900618630000000, 0.390909800000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.789401485000000, 0.900618630000000, 0.390909800000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.289401485000000, 0.900618630000000, 0.890909800000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.789401485000000, 0.900618630000000, 0.890909800000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.210598515000000, 0.099381370000000, 0.109090200000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.710598515000000, 0.099381370000000, 0.109090200000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.210598515000000, 0.099381370000000, 0.609090200000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.710598515000000, 0.099381370000000, 0.609090200000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.289401485000000, 0.599381370000000, 0.140909800000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.789401485000000, 0.599381370000000, 0.140909800000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.289401485000000, 0.599381370000000, 0.640909800000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.789401485000000, 0.599381370000000, 0.640909800000000 ] mass: 30.973762 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.056157445000000, 0.372825630000000, 0.349771210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.556157445000000, 0.372825630000000, 0.349771210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.056157445000000, 0.372825630000000, 0.849771210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.556157445000000, 0.372825630000000, 0.849771210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.347561765000000, 0.353288550000000, 0.456070665000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.847561765000000, 0.353288550000000, 0.456070665000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.347561765000000, 0.353288550000000, 0.956070665000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.847561765000000, 0.353288550000000, 0.956070665000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.292043745000000, 0.674153310000000, 0.216418135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.792043745000000, 0.674153310000000, 0.216418135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.292043745000000, 0.674153310000000, 0.716418135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.792043745000000, 0.674153310000000, 0.716418135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.443842555000000, 0.872825630000000, 0.400228790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.943842555000000, 0.872825630000000, 0.400228790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.443842555000000, 0.872825630000000, 0.900228790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.943842555000000, 0.872825630000000, 0.900228790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.443842555000000, 0.627174370000000, 0.150228790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.943842555000000, 0.627174370000000, 0.150228790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.443842555000000, 0.627174370000000, 0.650228790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.943842555000000, 0.627174370000000, 0.650228790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.207956255000000, 0.174153310000000, 0.033581865000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.707956255000000, 0.174153310000000, 0.033581865000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.207956255000000, 0.174153310000000, 0.533581865000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.707956255000000, 0.174153310000000, 0.533581865000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.238996240000000, 0.551694200000000, 0.358223760000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.738996240000000, 0.551694200000000, 0.358223760000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.238996240000000, 0.551694200000000, 0.858223760000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.738996240000000, 0.551694200000000, 0.858223760000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.056157445000000, 0.127174370000000, 0.099771210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.556157445000000, 0.127174370000000, 0.099771210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.056157445000000, 0.127174370000000, 0.599771210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.556157445000000, 0.127174370000000, 0.599771210000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.347561765000000, 0.146711450000000, 0.206070665000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.847561765000000, 0.146711450000000, 0.206070665000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.347561765000000, 0.146711450000000, 0.706070665000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.847561765000000, 0.146711450000000, 0.706070665000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.152438235000000, 0.853288550000000, 0.293929335000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.652438235000000, 0.853288550000000, 0.293929335000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.152438235000000, 0.853288550000000, 0.793929335000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.652438235000000, 0.853288550000000, 0.793929335000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.238996240000000, 0.948305800000000, 0.108223760000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.738996240000000, 0.948305800000000, 0.108223760000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.238996240000000, 0.948305800000000, 0.608223760000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.738996240000000, 0.948305800000000, 0.608223760000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.292043745000000, 0.825846690000000, 0.466418135000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.792043745000000, 0.825846690000000, 0.466418135000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.292043745000000, 0.825846690000000, 0.966418135000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.792043745000000, 0.825846690000000, 0.966418135000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.261003760000000, 0.448305800000000, 0.141776240000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.761003760000000, 0.448305800000000, 0.141776240000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.261003760000000, 0.448305800000000, 0.641776240000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.761003760000000, 0.448305800000000, 0.641776240000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.152438235000000, 0.646711450000000, 0.043929335000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.652438235000000, 0.646711450000000, 0.043929335000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.152438235000000, 0.646711450000000, 0.543929335000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.652438235000000, 0.646711450000000, 0.543929335000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.261003760000000, 0.051694200000000, 0.391776240000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.761003760000000, 0.051694200000000, 0.391776240000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.261003760000000, 0.051694200000000, 0.891776240000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.761003760000000, 0.051694200000000, 0.891776240000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.207956255000000, 0.325846690000000, 0.283581865000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.707956255000000, 0.325846690000000, 0.283581865000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.207956255000000, 0.325846690000000, 0.783581865000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.707956255000000, 0.325846690000000, 0.783581865000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.057095030000000, 0.010043090000000, -0.018089320000000 ] - [ 0.011333180000000, 1.074351980000000, -0.060004940000000 ] - [ 0.019368570000000, -0.060894420000000, 1.136819540000000 ]- # 2 (Na) - [ 1.057095030000000, -0.010043090000000, -0.018089320000000 ] - [ -0.011333180000000, 1.074351980000000, 0.060004940000000 ] - [ 0.019368570000000, 0.060894420000000, 1.136819540000000 ]- # 3 (Na) - [ 1.057095030000000, -0.010043090000000, -0.018089320000000 ] - [ -0.011333180000000, 1.074351980000000, 0.060004940000000 ] - [ 0.019368570000000, 0.060894420000000, 1.136819540000000 ]- # 4 (Na) - [ 1.057095030000000, 0.010043090000000, -0.018089320000000 ] - [ 0.011333180000000, 1.074351980000000, -0.060004940000000 ] - [ 0.019368570000000, -0.060894420000000, 1.136819540000000 ]- # 5 (Zn) - [ 2.115113860000000, -0.117450060000000, 0.137888520000000 ] - [ 0.041245020000000, 2.099726800000000, 0.091981900000000 ] - [ -0.151860200000000, -0.278528000000000, 1.961118030000000 ]- # 6 (Zn) - [ 2.115113860000000, 0.117450060000000, 0.137888520000000 ] - [ -0.041245020000000, 2.099726800000000, -0.091981900000000 ] - [ -0.151860200000000, 0.278528000000000, 1.961118030000000 ]- # 7 (Zn) - [ 2.115113860000000, -0.117450060000000, 0.137888520000000 ] - [ 0.041245020000000, 2.099726800000000, 0.091981900000000 ] - [ -0.151860200000000, -0.278528000000000, 1.961118030000000 ]- # 8 (Zn) - [ 2.115113860000000, 0.117450060000000, 0.137888520000000 ] - [ -0.041245020000000, 2.099726800000000, -0.091981900000000 ] - [ -0.151860200000000, 0.278528000000000, 1.961118030000000 ]- # 9 (P) - [ 3.224215890000000, -0.108158900000000, -0.393013660000000 ] - [ 0.092330940000000, 3.189134310000000, -0.367175210000000 ] - [ 0.309730530000000, -0.104045050000000, 3.102657110000000 ]- # 10 (P) - [ 3.224215890000000, 0.108158900000000, -0.393013660000000 ] - [ -0.092330940000000, 3.189134310000000, 0.367175210000000 ] - [ 0.309730530000000, 0.104045050000000, 3.102657110000000 ]- # 11 (P) - [ 3.224215890000000, 0.108158900000000, -0.393013660000000 ] - [ -0.092330940000000, 3.189134310000000, 0.367175210000000 ] - [ 0.309730530000000, 0.104045050000000, 3.102657110000000 ]- # 12 (P) - [ 3.224215890000000, -0.108158900000000, -0.393013660000000 ] - [ 0.092330940000000, 3.189134310000000, -0.367175210000000 ] - [ 0.309730530000000, -0.104045050000000, 3.102657110000000 ]- # 13 (O) - [ -2.383812030000000, -0.234806330000000, -0.312772850000000 ] - [ -0.221746370000000, -1.005328390000000, 0.008644320000000 ] - [ -0.430389350000000, -0.120356430000000, -1.356973080000000 ]- # 14 (O) - [ -1.197612390000000, 0.032517710000000, -0.180713040000000 ] - [ 0.036670090000000, -1.682013560000000, 0.648138820000000 ] - [ -0.310073750000000, 0.546094880000000, -2.015269840000000 ]- # 15 (O) - [ -1.818709120000000, 0.335487140000000, 0.703481690000000 ] - [ 0.185136650000000, -1.283043990000000, -0.255513450000000 ] - [ 0.546745390000000, -0.394030860000000, -1.529969960000000 ]- # 16 (O) - [ -2.383812030000000, 0.234806330000000, -0.312772850000000 ] - [ 0.221746370000000, -1.005328390000000, -0.008644320000000 ] - [ -0.430389350000000, 0.120356430000000, -1.356973080000000 ]- # 17 (O) - [ -2.383812030000000, -0.234806330000000, -0.312772850000000 ] - [ -0.221746370000000, -1.005328390000000, 0.008644320000000 ] - [ -0.430389350000000, -0.120356430000000, -1.356973080000000 ]- # 18 (O) - [ -1.818709120000000, -0.335487140000000, 0.703481690000000 ] - [ -0.185136650000000, -1.283043990000000, 0.255513450000000 ] - [ 0.546745390000000, 0.394030860000000, -1.529969960000000 ]- # 19 (O) - [ -0.996291220000000, -0.197210600000000, 0.063218660000000 ] - [ -0.240380700000000, -2.392827170000000, 0.343035330000000 ] - [ 0.016478810000000, 0.264972150000000, -1.298381800000000 ]- # 20 (O) - [ -2.383812030000000, 0.234806330000000, -0.312772850000000 ] - [ 0.221746370000000, -1.005328390000000, -0.008644320000000 ] - [ -0.430389350000000, 0.120356430000000, -1.356973080000000 ]- # 21 (O) - [ -1.197612390000000, -0.032517710000000, -0.180713040000000 ] - [ -0.036670090000000, -1.682013560000000, -0.648138820000000 ] - [ -0.310073750000000, -0.546094880000000, -2.015269840000000 ]- # 22 (O) - [ -1.197612390000000, -0.032517710000000, -0.180713040000000 ] - [ -0.036670090000000, -1.682013560000000, -0.648138820000000 ] - [ -0.310073750000000, -0.546094880000000, -2.015269840000000 ]- # 23 (O) - [ -0.996291220000000, 0.197210600000000, 0.063218660000000 ] - [ 0.240380700000000, -2.392827170000000, -0.343035330000000 ] - [ 0.016478810000000, -0.264972150000000, -1.298381800000000 ]- # 24 (O) - [ -1.818709120000000, -0.335487140000000, 0.703481690000000 ] - [ -0.185136650000000, -1.283043990000000, 0.255513450000000 ] - [ 0.546745390000000, 0.394030860000000, -1.529969960000000 ]- # 25 (O) - [ -0.996291220000000, -0.197210600000000, 0.063218660000000 ] - [ -0.240380700000000, -2.392827170000000, 0.343035330000000 ] - [ 0.016478810000000, 0.264972150000000, -1.298381800000000 ]- # 26 (O) - [ -1.197612390000000, 0.032517710000000, -0.180713040000000 ] - [ 0.036670090000000, -1.682013560000000, 0.648138820000000 ] - [ -0.310073750000000, 0.546094880000000, -2.015269840000000 ]- # 27 (O) - [ -0.996291220000000, 0.197210600000000, 0.063218660000000 ] - [ 0.240380700000000, -2.392827170000000, -0.343035330000000 ] - [ 0.016478810000000, -0.264972150000000, -1.298381800000000 ]- # 28 (O) - [ -1.818709120000000, 0.335487140000000, 0.703481690000000 ] - [ 0.185136650000000, -1.283043990000000, -0.255513450000000 ] - [ 0.546745390000000, -0.394030860000000, -1.529969960000000 ]dielectric_constant: - [ 2.521454280000000, 0.000000000000000, 0.003113720000000 ] - [ 0.000000000000000, 2.532162470000000, 0.000000000000000 ] - [ 0.003113360000000, 0.000000000000000, 2.486086920000000 ]displacements:- atom: 1 displacement: [ 0.0099999999685320, 0.0000000000000000, 0.0000007933218437 ] forces: - [ -0.0303887900000000, -0.0041603400000000, 0.0012943800000000 ] - 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