# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/636f2bed-6820-4530-9aef-6e053d08b188/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 K2Si4O9 / P6_3/m (176) / materials id 8380](https://mdr.nims.go.jp/datasets/08f0d12c-876a-4063-bdbf-45b47838c4be) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.639882210000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.319941120000000, 5.750306660000000, 0.000000000000000 ] # b - 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symbol: K # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.943134960000000 ] mass: 39.098300 reduced_to: 117 - symbol: K # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.943134960000000 ] mass: 39.098300 reduced_to: 117 - symbol: K # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.943134960000000 ] mass: 39.098300 reduced_to: 117 - symbol: K # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.943134960000000 ] mass: 39.098300 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.688885470000000, 0.361240510000000, -0.558228770000000 ] - [ 0.320280100000000, -1.559632050000000, 0.356148540000000 ] - [ -0.497510010000000, 0.278592540000000, -2.105486010000000 ]- # 2 (O) - [ -1.296838324280956, -0.093931574812351, 0.029319298318465 ] - [ -0.134891985055493, -1.951679195719044, 0.661514566871589 ] - [ -0.007486788236640, 0.570152576506830, -2.105486010000000 ]- # 3 (O) - [ -1.887052485786783, -0.205868319232355, -0.587548068318465 ] - [ -0.246828731049310, -1.361465034213218, -0.305366026871589 ] - [ -0.490023221763360, -0.291560036506830, -2.105486010000000 ]- # 4 (O) - [ -1.887052485786783, -0.205868319232355, 0.587548068318465 ] - [ -0.246828731049310, -1.361465034213218, 0.305366026871589 ] - [ 0.490023221763360, 0.291560036506830, -2.105486010000000 ]- # 5 (O) - [ -1.296838324280956, -0.093931574812351, -0.029319298318465 ] - [ -0.134891985055493, -1.951679195719044, -0.661514566871589 ] - [ 0.007486788236640, -0.570152576506830, -2.105486010000000 ]- # 6 (O) - [ -1.688885470000000, 0.361240510000000, 0.558228770000000 ] - [ 0.320280100000000, -1.559632050000000, -0.356148540000000 ] - [ 0.497510010000000, -0.278592540000000, -2.105486010000000 ]- # 7 (O) - [ -1.688885470000000, 0.361240510000000, -0.558228770000000 ] - [ 0.320280100000000, -1.559632050000000, 0.356148540000000 ] - [ -0.497510010000000, 0.278592540000000, -2.105486010000000 ]- # 8 (O) - [ -1.296838324280956, -0.093931574812351, 0.029319298318465 ] - [ -0.134891985055493, -1.951679195719044, 0.661514566871589 ] - [ -0.007486788236640, 0.570152576506830, -2.105486010000000 ]- # 9 (O) - [ -1.887052485786783, -0.205868319232355, -0.587548068318465 ] - [ -0.246828731049310, -1.361465034213218, -0.305366026871589 ] - [ -0.490023221763360, -0.291560036506830, -2.105486010000000 ]- # 10 (O) - [ -1.887052485786783, -0.205868319232355, 0.587548068318465 ] - [ -0.246828731049310, -1.361465034213218, 0.305366026871589 ] - [ 0.490023221763360, 0.291560036506830, -2.105486010000000 ]- # 11 (O) - [ -1.296838324280956, -0.093931574812351, -0.029319298318465 ] - [ -0.134891985055493, -1.951679195719044, -0.661514566871589 ] - [ 0.007486788236640, -0.570152576506830, -2.105486010000000 ]- # 12 (O) - [ -1.688885470000000, 0.361240510000000, 0.558228770000000 ] - [ 0.320280100000000, -1.559632050000000, -0.356148540000000 ] - [ 0.497510010000000, -0.278592540000000, -2.105486010000000 ]- # 13 (O) - [ -2.705731750000000, -0.255786120000000, 0.000000000000000 ] - [ -0.204902210000000, -1.399890910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107608050000000 ]- # 14 (O) - [ -1.925835018488247, 0.655175795972127, 0.000000000000000 ] - [ 0.706059709908532, -2.179787641511753, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107608050000000 ]- # 15 (O) - [ -1.526867221427603, -0.475715543879583, 0.000000000000000 ] - [ -0.424831631815346, -2.578755438572397, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107608050000000 ]- # 16 (O) - [ -1.526867221427603, -0.475715543879583, 0.000000000000000 ] - [ -0.424831631815346, -2.578755438572397, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107608050000000 ]- # 17 (O) - [ -1.925835018488247, 0.655175795972127, 0.000000000000000 ] - [ 0.706059709908532, -2.179787641511753, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107608050000000 ]- # 18 (O) - [ -2.705731750000000, -0.255786120000000, 0.000000000000000 ] - [ -0.204902210000000, -1.399890910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.107608050000000 ]- # 19 (Si) - [ 3.370401890000000, -0.229535850000000, 0.000000000000000 ] - [ -0.414072230000000, 2.961830940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.989977660000000 ]- # 20 (Si) - [ 2.785283203764168, 0.076253799042383, 0.000000000000000 ] - [ -0.108282581503706, 3.546949626235831, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.989977660000000 ]- # 21 (Si) - [ 3.342664150930653, 0.430086620121898, 0.000000000000000 ] - [ 0.245550241665853, 2.989568679069348, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.989977660000000 ]- # 22 (Si) - [ 3.342664150930653, 0.430086620121898, 0.000000000000000 ] - [ 0.245550241665853, 2.989568679069348, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.989977660000000 ]- # 23 (Si) - [ 2.785283203764168, 0.076253799042383, 0.000000000000000 ] - [ -0.108282581503706, 3.546949626235831, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.989977660000000 ]- # 24 (Si) - [ 3.370401890000000, -0.229535850000000, 0.000000000000000 ] - [ -0.414072230000000, 2.961830940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.989977660000000 ]- # 25 (Si) - [ 3.823983380000000, -0.353693840000000, 0.000000000000000 ] - [ 0.353693830000000, 3.823983390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.709707680000000 ]- # 26 (Si) - [ 3.823983383382114, -0.353693827186661, 0.000000000000000 ] - [ 0.353693842813339, 3.823983386617885, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.709707680000000 ]- # 27 (K) - [ 1.290826960000000, 0.015166950000000, 0.000000000000000 ] - [ -0.015166950000000, 1.290826960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.138049790000000 ]- # 28 (K) - [ 1.290826959990899, 0.015166949957838, 0.000000000000000 ] - [ -0.015166950042162, 1.290826960009101, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.138049790000000 ]- # 29 (K) - [ 1.290826960000000, 0.015166950000000, 0.000000000000000 ] - 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