# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f314bdf-c203-46ae-9917-6fa7dceec4d8/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 KNO2 / P2_1/c (14) / materials id 29200](https://mdr.nims.go.jp/datasets/c3f6daa2-3423-4ae0-b17e-d07fd12d6264) ## 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.498482910000000, 0.000000000000000, -0.017102700000000 ] # a - [ 0.000000000000000, 9.633100230000000, 0.000000000000000 ] # b - [ -2.297435310000000, 0.000000000000000, 6.762135620000000 ] # c points: - symbol: K # 1 coordinates: [ 0.083533390000000, 0.140203060000000, 0.287637750000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.916466610000000, 0.640203060000000, 0.212362250000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.916466610000000, 0.859796940000000, 0.712362250000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.083533390000000, 0.359796940000000, 0.787637750000000 ] mass: 39.098300 - symbol: N # 5 coordinates: [ 0.568562810000000, 0.412554830000000, 0.309909580000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.431437190000000, 0.912554830000000, 0.190090420000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.431437190000000, 0.587445170000000, 0.690090420000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.568562810000000, 0.087445170000000, 0.809909580000000 ] mass: 14.006700 - symbol: O # 9 coordinates: [ 0.288161640000000, 0.409827950000000, 0.192881820000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.711838360000000, 0.909827950000000, 0.307118180000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.711838360000000, 0.590172050000000, 0.807118180000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.288161640000000, 0.090172050000000, 0.692881820000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.661676800000000, 0.302446880000000, 0.408290830000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.338323200000000, 0.802446880000000, 0.091709170000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.338323200000000, 0.697553120000000, 0.591709170000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.661676800000000, 0.197553120000000, 0.908290830000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.222584675727361, 0.000000000000000, 0.075623134793168 ] # a* - [ 0.000000000000000, 0.103808740293778, 0.000000000000000 ] # b* - [ 0.000562958087132, 0.000000000000000, 0.148073540084874 ] # c*unit_cell: lattice: - [ 4.498482910000000, 0.000000000000000, -0.017102700000000 ] # a - [ 0.000000000000000, 9.633100230000000, 0.000000000000000 ] # b - [ -2.297435310000000, 0.000000000000000, 6.762135620000000 ] # c points: - symbol: K # 1 coordinates: [ 0.083533390000000, 0.140203060000000, 0.287637750000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.916466610000000, 0.640203060000000, 0.212362250000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.916466610000000, 0.859796940000000, 0.712362250000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.083533390000000, 0.359796940000000, 0.787637750000000 ] mass: 39.098300 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.568562810000000, 0.412554830000000, 0.309909580000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.431437190000000, 0.912554830000000, 0.190090420000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.431437190000000, 0.587445170000000, 0.690090420000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.568562810000000, 0.087445170000000, 0.809909580000000 ] mass: 14.006700 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.288161640000000, 0.409827950000000, 0.192881820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.711838360000000, 0.909827950000000, 0.307118180000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.711838360000000, 0.590172050000000, 0.807118180000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.288161640000000, 0.090172050000000, 0.692881820000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.661676800000000, 0.302446880000000, 0.408290830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.338323200000000, 0.802446880000000, 0.091709170000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.338323200000000, 0.697553120000000, 0.591709170000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.661676800000000, 0.197553120000000, 0.908290830000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 13.495448730000000, 0.000000000000000, -0.051308100000000 ] # a - [ 0.000000000000000, 9.633100230000000, 0.000000000000000 ] # b - [ -4.594870620000000, 0.000000000000000, 13.524271239999999 ] # c points: - symbol: K # 1 coordinates: [ 0.027844463333333, 0.140203060000000, 0.143818875000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.361177796666667, 0.140203060000000, 0.143818875000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.694511130000000, 0.140203060000000, 0.143818875000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.027844463333333, 0.140203060000000, 0.643818875000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.361177796666667, 0.140203060000000, 0.643818875000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.694511130000000, 0.140203060000000, 0.643818875000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.305488870000000, 0.640203060000000, 0.106181125000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.638822203333333, 0.640203060000000, 0.106181125000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.972155536666667, 0.640203060000000, 0.106181125000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.305488870000000, 0.640203060000000, 0.606181125000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.638822203333333, 0.640203060000000, 0.606181125000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.972155536666667, 0.640203060000000, 0.606181125000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.305488870000000, 0.859796940000000, 0.356181125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.638822203333333, 0.859796940000000, 0.356181125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.972155536666667, 0.859796940000000, 0.356181125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.305488870000000, 0.859796940000000, 0.856181125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.638822203333333, 0.859796940000000, 0.856181125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.972155536666667, 0.859796940000000, 0.856181125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 19 coordinates: [ 0.027844463333333, 0.359796940000000, 0.393818875000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.361177796666667, 0.359796940000000, 0.393818875000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.694511130000000, 0.359796940000000, 0.393818875000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 22 coordinates: [ 0.027844463333333, 0.359796940000000, 0.893818875000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 23 coordinates: [ 0.361177796666667, 0.359796940000000, 0.893818875000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 24 coordinates: [ 0.694511130000000, 0.359796940000000, 0.893818875000000 ] mass: 39.098300 reduced_to: 19 - symbol: N # 25 coordinates: [ 0.189520936666667, 0.412554830000000, 0.154954790000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.522854270000000, 0.412554830000000, 0.154954790000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.856187603333333, 0.412554830000000, 0.154954790000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.189520936666667, 0.412554830000000, 0.654954790000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.522854270000000, 0.412554830000000, 0.654954790000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 30 coordinates: [ 0.856187603333333, 0.412554830000000, 0.654954790000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 31 coordinates: [ 0.143812396666667, 0.912554830000000, 0.095045210000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.477145730000000, 0.912554830000000, 0.095045210000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.810479063333333, 0.912554830000000, 0.095045210000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 34 coordinates: [ 0.143812396666667, 0.912554830000000, 0.595045210000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 35 coordinates: [ 0.477145730000000, 0.912554830000000, 0.595045210000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 36 coordinates: [ 0.810479063333333, 0.912554830000000, 0.595045210000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 37 coordinates: [ 0.143812396666667, 0.587445170000000, 0.345045210000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.477145730000000, 0.587445170000000, 0.345045210000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.810479063333333, 0.587445170000000, 0.345045210000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.143812396666667, 0.587445170000000, 0.845045210000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.477145730000000, 0.587445170000000, 0.845045210000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 42 coordinates: [ 0.810479063333333, 0.587445170000000, 0.845045210000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 43 coordinates: [ 0.189520936666667, 0.087445170000000, 0.404954790000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.522854270000000, 0.087445170000000, 0.404954790000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.856187603333333, 0.087445170000000, 0.404954790000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 46 coordinates: [ 0.189520936666667, 0.087445170000000, 0.904954790000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 47 coordinates: [ 0.522854270000000, 0.087445170000000, 0.904954790000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 48 coordinates: [ 0.856187603333333, 0.087445170000000, 0.904954790000000 ] mass: 14.006700 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.096053880000000, 0.409827950000000, 0.096440910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.429387213333333, 0.409827950000000, 0.096440910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.762720546666667, 0.409827950000000, 0.096440910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.096053880000000, 0.409827950000000, 0.596440910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.429387213333333, 0.409827950000000, 0.596440910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.762720546666667, 0.409827950000000, 0.596440910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.237279453333333, 0.909827950000000, 0.153559090000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.570612786666667, 0.909827950000000, 0.153559090000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.903946120000000, 0.909827950000000, 0.153559090000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.237279453333333, 0.909827950000000, 0.653559090000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.570612786666667, 0.909827950000000, 0.653559090000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.903946120000000, 0.909827950000000, 0.653559090000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.237279453333333, 0.590172050000000, 0.403559090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.570612786666667, 0.590172050000000, 0.403559090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.903946120000000, 0.590172050000000, 0.403559090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.237279453333333, 0.590172050000000, 0.903559090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.570612786666667, 0.590172050000000, 0.903559090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.903946120000000, 0.590172050000000, 0.903559090000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.096053880000000, 0.090172050000000, 0.346440910000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.429387213333333, 0.090172050000000, 0.346440910000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.762720546666667, 0.090172050000000, 0.346440910000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.096053880000000, 0.090172050000000, 0.846440910000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.429387213333333, 0.090172050000000, 0.846440910000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.762720546666667, 0.090172050000000, 0.846440910000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.220558933333333, 0.302446880000000, 0.204145415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.553892266666667, 0.302446880000000, 0.204145415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.887225600000000, 0.302446880000000, 0.204145415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.220558933333333, 0.302446880000000, 0.704145415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.553892266666667, 0.302446880000000, 0.704145415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.887225600000000, 0.302446880000000, 0.704145415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.112774400000000, 0.802446880000000, 0.045854585000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.446107733333333, 0.802446880000000, 0.045854585000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.779441066666667, 0.802446880000000, 0.045854585000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.112774400000000, 0.802446880000000, 0.545854585000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.446107733333333, 0.802446880000000, 0.545854585000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.779441066666667, 0.802446880000000, 0.545854585000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.112774400000000, 0.697553120000000, 0.295854585000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.446107733333333, 0.697553120000000, 0.295854585000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.779441066666667, 0.697553120000000, 0.295854585000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.112774400000000, 0.697553120000000, 0.795854585000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.446107733333333, 0.697553120000000, 0.795854585000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.779441066666667, 0.697553120000000, 0.795854585000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.220558933333333, 0.197553120000000, 0.454145415000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.553892266666667, 0.197553120000000, 0.454145415000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.887225600000000, 0.197553120000000, 0.454145415000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.220558933333333, 0.197553120000000, 0.954145415000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.553892266666667, 0.197553120000000, 0.954145415000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.887225600000000, 0.197553120000000, 0.954145415000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (K) - [ 1.161111730000000, 0.013990760000000, 0.050254540000000 ] - [ 0.004863690000000, 1.165725810000000, 0.081934510000000 ] - [ 0.052326480000000, -0.025225970000000, 1.172318790000000 ]- # 2 (K) - [ 1.161111730000000, -0.013990760000000, 0.050254540000000 ] - [ -0.004863690000000, 1.165725810000000, -0.081934510000000 ] - [ 0.052326480000000, 0.025225970000000, 1.172318790000000 ]- # 3 (K) - [ 1.161111730000000, 0.013990760000000, 0.050254540000000 ] - [ 0.004863690000000, 1.165725810000000, 0.081934510000000 ] - [ 0.052326480000000, -0.025225970000000, 1.172318790000000 ]- # 4 (K) - [ 1.161111730000000, -0.013990760000000, 0.050254540000000 ] - [ -0.004863690000000, 1.165725810000000, -0.081934510000000 ] - [ 0.052326480000000, 0.025225970000000, 1.172318790000000 ]- # 5 (N) - [ 0.770206680000000, -0.599128870000000, 1.082493970000000 ] - [ -0.600244880000000, 0.636957550000000, -0.836683780000000 ] - [ 1.028285260000000, -0.819864230000000, 1.048745150000000 ]- # 6 (N) - [ 0.770206680000000, 0.599128870000000, 1.082493970000000 ] - [ 0.600244880000000, 0.636957550000000, 0.836683780000000 ] - [ 1.028285260000000, 0.819864230000000, 1.048745150000000 ]- # 7 (N) - [ 0.770206680000000, -0.599128870000000, 1.082493970000000 ] - [ -0.600244880000000, 0.636957550000000, -0.836683780000000 ] - [ 1.028285260000000, -0.819864230000000, 1.048745150000000 ]- # 8 (N) - [ 0.770206680000000, 0.599128870000000, 1.082493970000000 ] - [ 0.600244880000000, 0.636957550000000, 0.836683780000000 ] - [ 1.028285260000000, 0.819864230000000, 1.048745150000000 ]- # 9 (O) - [ -1.241003350000000, -0.095144050000000, -0.626468570000000 ] - [ 0.528578470000000, -0.591969360000000, 0.444097750000000 ] - [ -0.862300480000000, -0.078253220000000, -1.187725620000000 ]- # 10 (O) - [ -1.241003350000000, 0.095144050000000, -0.626468570000000 ] - [ -0.528578470000000, -0.591969360000000, -0.444097750000000 ] - [ -0.862300480000000, 0.078253220000000, -1.187725620000000 ]- # 11 (O) - [ -1.241003350000000, -0.095144050000000, -0.626468570000000 ] - [ 0.528578470000000, -0.591969360000000, 0.444097750000000 ] - [ -0.862300480000000, -0.078253220000000, -1.187725620000000 ]- # 12 (O) - 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