# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99972ee7-06d5-4d13-a20e-b43e71b13f5b/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 Na2CN2 / C2/m (12) / materials id 541989](https://mdr.nims.go.jp/datasets/c17d7ca5-4a54-4356-a465-1cdd34916560) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.506756935000000, -2.474070690000000, 0.023000065000000 ] # a - [ 2.506756935000000, 2.474070690000000, 0.023000065000000 ] # b - [ -1.847131350000000, 0.000000000000000, 5.163570220000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 - symbol: Na # 2 coordinates: [ 0.323125530000000, 0.323125530000000, 0.691065100000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.676874470000000, 0.676874470000000, 0.308934900000000 ] mass: 22.989769 - symbol: N # 4 coordinates: [ 0.161380950000000, 0.161380950000000, 0.226888760000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.838619050000000, 0.838619050000000, 0.773111240000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.198808374181337, -0.202096084813163, 0.071118463572067 ] # a* - [ 0.198808374181337, 0.202096084813163, 0.071118463572067 ] # b* - [ -0.001771102293140, 0.000000000000000, 0.193030887344122 ] # c*unit_cell: lattice: - [ 5.013513870000000, 0.000000000000000, 0.046000130000000 ] # a - [ 0.000000000000000, 4.948141380000000, 0.000000000000000 ] # b - [ -1.847131350000000, 0.000000000000000, 5.163570220000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.823125530000000, 0.500000000000000, 0.691065100000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.176874470000000, 0.500000000000000, 0.308934900000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.323125530000000, 0.000000000000000, 0.691065100000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 6 coordinates: [ 0.676874470000000, 0.000000000000000, 0.308934900000000 ] mass: 22.989769 reduced_to: 4 - symbol: N # 7 coordinates: [ 0.661380950000000, 0.500000000000000, 0.226888760000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.338619050000000, 0.500000000000000, 0.773111240000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.161380950000000, 0.000000000000000, 0.226888760000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 10 coordinates: [ 0.838619050000000, 0.000000000000000, 0.773111240000000 ] mass: 14.006700 reduced_to: 8supercell: lattice: - [ 10.027027739999999, 0.000000000000000, 0.092000260000000 ] # a - [ 0.000000000000000, 14.844424140000001, 0.000000000000000 ] # b - [ -3.694262700000000, 0.000000000000000, 10.327140440000001 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 11 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 13 coordinates: [ 0.250000000000000, 0.166666666666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 14 coordinates: [ 0.750000000000000, 0.166666666666667, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - 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symbol: C # 24 coordinates: [ 0.750000000000000, 0.833333333333333, 0.500000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.411562765000000, 0.166666666666667, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.911562765000000, 0.166666666666667, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.411562765000000, 0.500000000000000, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.911562765000000, 0.500000000000000, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.411562765000000, 0.833333333333333, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.911562765000000, 0.833333333333333, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.411562765000000, 0.166666666666667, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.911562765000000, 0.166666666666667, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.411562765000000, 0.500000000000000, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 34 coordinates: [ 0.911562765000000, 0.500000000000000, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 35 coordinates: [ 0.411562765000000, 0.833333333333333, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 36 coordinates: [ 0.911562765000000, 0.833333333333333, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 37 coordinates: [ 0.088437235000000, 0.166666666666667, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.588437235000000, 0.166666666666667, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.088437235000000, 0.500000000000000, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.588437235000000, 0.500000000000000, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.088437235000000, 0.833333333333333, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.588437235000000, 0.833333333333333, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.088437235000000, 0.166666666666667, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.588437235000000, 0.166666666666667, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.088437235000000, 0.500000000000000, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.588437235000000, 0.500000000000000, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.088437235000000, 0.833333333333333, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.588437235000000, 0.833333333333333, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.161562765000000, 0.000000000000000, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 50 coordinates: [ 0.661562765000000, 0.000000000000000, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 51 coordinates: [ 0.161562765000000, 0.333333333333333, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 52 coordinates: [ 0.661562765000000, 0.333333333333333, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 53 coordinates: [ 0.161562765000000, 0.666666666666667, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 54 coordinates: [ 0.661562765000000, 0.666666666666667, 0.345532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 55 coordinates: [ 0.161562765000000, 0.000000000000000, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 56 coordinates: [ 0.661562765000000, 0.000000000000000, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 57 coordinates: [ 0.161562765000000, 0.333333333333333, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 58 coordinates: [ 0.661562765000000, 0.333333333333333, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 59 coordinates: [ 0.161562765000000, 0.666666666666667, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 60 coordinates: [ 0.661562765000000, 0.666666666666667, 0.845532550000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 61 coordinates: [ 0.338437235000000, 0.000000000000000, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 62 coordinates: [ 0.838437235000000, 0.000000000000000, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 63 coordinates: [ 0.338437235000000, 0.333333333333333, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 64 coordinates: [ 0.838437235000000, 0.333333333333333, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 65 coordinates: [ 0.338437235000000, 0.666666666666667, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 66 coordinates: [ 0.838437235000000, 0.666666666666667, 0.154467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 67 coordinates: [ 0.338437235000000, 0.000000000000000, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 68 coordinates: [ 0.838437235000000, 0.000000000000000, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 69 coordinates: [ 0.338437235000000, 0.333333333333333, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 70 coordinates: [ 0.838437235000000, 0.333333333333333, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 71 coordinates: [ 0.338437235000000, 0.666666666666667, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 72 coordinates: [ 0.838437235000000, 0.666666666666667, 0.654467450000000 ] mass: 22.989769 reduced_to: 37 - symbol: N # 73 coordinates: [ 0.330690475000000, 0.166666666666667, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.830690475000000, 0.166666666666667, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.330690475000000, 0.500000000000000, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.830690475000000, 0.500000000000000, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.330690475000000, 0.833333333333333, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.830690475000000, 0.833333333333333, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.330690475000000, 0.166666666666667, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.830690475000000, 0.166666666666667, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 81 coordinates: [ 0.330690475000000, 0.500000000000000, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 82 coordinates: [ 0.830690475000000, 0.500000000000000, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 83 coordinates: [ 0.330690475000000, 0.833333333333333, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 84 coordinates: [ 0.830690475000000, 0.833333333333333, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 85 coordinates: [ 0.169309525000000, 0.166666666666667, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.669309525000000, 0.166666666666667, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.169309525000000, 0.500000000000000, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.669309525000000, 0.500000000000000, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.169309525000000, 0.833333333333333, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 90 coordinates: [ 0.669309525000000, 0.833333333333333, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 91 coordinates: [ 0.169309525000000, 0.166666666666667, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 92 coordinates: [ 0.669309525000000, 0.166666666666667, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 93 coordinates: [ 0.169309525000000, 0.500000000000000, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 94 coordinates: [ 0.669309525000000, 0.500000000000000, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 95 coordinates: [ 0.169309525000000, 0.833333333333333, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 96 coordinates: [ 0.669309525000000, 0.833333333333333, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 97 coordinates: [ 0.080690475000000, 0.000000000000000, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 98 coordinates: [ 0.580690475000000, 0.000000000000000, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 99 coordinates: [ 0.080690475000000, 0.333333333333333, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 100 coordinates: [ 0.580690475000000, 0.333333333333333, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 101 coordinates: [ 0.080690475000000, 0.666666666666667, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 102 coordinates: [ 0.580690475000000, 0.666666666666667, 0.113444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 103 coordinates: [ 0.080690475000000, 0.000000000000000, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 104 coordinates: [ 0.580690475000000, 0.000000000000000, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 105 coordinates: [ 0.080690475000000, 0.333333333333333, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 106 coordinates: [ 0.580690475000000, 0.333333333333333, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 107 coordinates: [ 0.080690475000000, 0.666666666666667, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 108 coordinates: [ 0.580690475000000, 0.666666666666667, 0.613444380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 109 coordinates: [ 0.419309525000000, 0.000000000000000, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 110 coordinates: [ 0.919309525000000, 0.000000000000000, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 111 coordinates: [ 0.419309525000000, 0.333333333333333, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 112 coordinates: [ 0.919309525000000, 0.333333333333333, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 113 coordinates: [ 0.419309525000000, 0.666666666666667, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 114 coordinates: [ 0.919309525000000, 0.666666666666667, 0.386555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 115 coordinates: [ 0.419309525000000, 0.000000000000000, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 116 coordinates: [ 0.919309525000000, 0.000000000000000, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 117 coordinates: [ 0.419309525000000, 0.333333333333333, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 118 coordinates: [ 0.919309525000000, 0.333333333333333, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 119 coordinates: [ 0.419309525000000, 0.666666666666667, 0.886555620000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 120 coordinates: [ 0.919309525000000, 0.666666666666667, 0.886555620000000 ] mass: 14.006700 reduced_to: 85born_effective_charge:- # 1 (C) - [ 0.189087650000000, -0.000000000000000, 1.183457710000000 ] - [ -0.000000000000000, -0.202518850000000, -0.000000000000000 ] - [ 1.065425800000000, -0.000000000000000, 2.723330480000000 ]- # 2 (Na) - [ 1.056854590000000, -0.000000000000000, 0.000648910000000 ] - [ -0.000000000000000, 1.032636100000000, 0.000000000000000 ] - [ -0.017681840000000, 0.000000000000000, 1.178686230000000 ]- # 3 (Na) - [ 1.056854590000000, -0.000000000000000, 0.000648910000000 ] - [ -0.000000000000000, 1.032636100000000, 0.000000000000000 ] - [ -0.017681840000000, 0.000000000000000, 1.178686230000000 ]- # 4 (N) - [ -1.151398420000000, 0.000000000000000, -0.592377770000000 ] - [ 0.000000000000000, -0.931376670000000, 0.000000000000000 ] - [ -0.515031060000000, 0.000000000000000, -2.540351480000000 ]- # 5 (N) - [ -1.151398420000000, 0.000000000000000, -0.592377770000000 ] - [ 0.000000000000000, -0.931376670000000, 0.000000000000000 ] - [ -0.515031060000000, 0.000000000000000, -2.540351480000000 ]dielectric_constant: - [ 2.520414540000000, 0.000000000000000, 0.291554100000000 ] - [ 0.000000000000000, 2.372682730000000, 0.000000000000000 ] - 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