# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78764eb8-b424-4a6c-b1ab-38f7fa237f99/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 NaAlSiO4 / Pca2_1 (29) / materials id 560334](https://mdr.nims.go.jp/datasets/0e1be51e-b1e2-4396-8e53-c63afe83edbb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pca2_1" number: 29 Hall_symbol: "P 2c -2ac"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.312105590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.183672560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.063801789999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.475495120000000, 0.951528750000000, 0.253206080000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.024504880000000, 0.951528750000000, 0.753206080000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.286707090000000, 0.443280510000000, 0.500946580000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.975495120000000, 0.048471250000000, 0.253206080000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.786707090000000, 0.556719490000000, 0.500946580000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.524504880000000, 0.048471250000000, 0.753206080000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.213292910000000, 0.443280510000000, 0.000946580000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.713292910000000, 0.556719490000000, 0.000946580000000 ] mass: 22.989769 - symbol: Al # 9 coordinates: [ 0.720927300000000, 0.546596370000000, 0.750347170000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.526827590000000, 0.941242340000000, 0.502406690000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.973172410000000, 0.941242340000000, 0.002406690000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.279072700000000, 0.453403630000000, 0.250347170000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.473172410000000, 0.058757660000000, 0.002406690000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.220927300000000, 0.453403630000000, 0.750347170000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.026827590000000, 0.058757660000000, 0.502406690000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.779072700000000, 0.546596370000000, 0.250347170000000 ] mass: 26.981539 - symbol: Si # 17 coordinates: [ 0.030329220000000, 0.557582700000000, 0.375862500000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.469670780000000, 0.557582700000000, 0.875862500000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.277134480000000, 0.954029150000000, 0.627314010000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.777134480000000, 0.045970850000000, 0.627314010000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.222865520000000, 0.954029150000000, 0.127314010000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.530329220000000, 0.442417300000000, 0.375862500000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.722865520000000, 0.045970850000000, 0.127314010000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.969670780000000, 0.442417300000000, 0.875862500000000 ] mass: 28.085500 - symbol: O # 25 coordinates: [ 0.236276040000000, 0.125399480000000, 0.720037020000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.817056260000000, 0.484768420000000, 0.850812990000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.263723960000000, 0.125399480000000, 0.220037020000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.008402160000000, 0.624868890000000, 0.966144240000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.058479920000000, 0.513479260000000, 0.783028820000000 ] mass: 15.999400 - 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[ 0.000000000000000, 5.183672560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.063801789999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.475495120000000, 0.951528750000000, 0.253206080000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.024504880000000, 0.951528750000000, 0.753206080000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.286707090000000, 0.443280510000000, 0.500946580000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.975495120000000, 0.048471250000000, 0.253206080000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.786707090000000, 0.556719490000000, 0.500946580000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.524504880000000, 0.048471250000000, 0.753206080000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.213292910000000, 0.443280510000000, 0.000946580000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.713292910000000, 0.556719490000000, 0.000946580000000 ] mass: 22.989769 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.720927300000000, 0.546596370000000, 0.750347170000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.526827590000000, 0.941242340000000, 0.502406690000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.973172410000000, 0.941242340000000, 0.002406690000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.279072700000000, 0.453403630000000, 0.250347170000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.473172410000000, 0.058757660000000, 0.002406690000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.220927300000000, 0.453403630000000, 0.750347170000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.026827590000000, 0.058757660000000, 0.502406690000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.779072700000000, 0.546596370000000, 0.250347170000000 ] mass: 26.981539 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.030329220000000, 0.557582700000000, 0.375862500000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.469670780000000, 0.557582700000000, 0.875862500000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.277134480000000, 0.954029150000000, 0.627314010000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.777134480000000, 0.045970850000000, 0.627314010000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.222865520000000, 0.954029150000000, 0.127314010000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.530329220000000, 0.442417300000000, 0.375862500000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.722865520000000, 0.045970850000000, 0.127314010000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.969670780000000, 0.442417300000000, 0.875862500000000 ] mass: 28.085500 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.236276040000000, 0.125399480000000, 0.720037020000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.817056260000000, 0.484768420000000, 0.850812990000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.263723960000000, 0.125399480000000, 0.220037020000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.008402160000000, 0.624868890000000, 0.966144240000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.058479920000000, 0.513479260000000, 0.783028820000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.255550920000000, 0.648703580000000, 0.651255830000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.928867840000000, 0.986041260000000, 0.601476870000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.763723960000000, 0.874600520000000, 0.220037020000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.690291870000000, 0.962348220000000, 0.535491590000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.441520080000000, 0.513479260000000, 0.283028820000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.809708130000000, 0.962348220000000, 0.035491590000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.744449080000000, 0.351296420000000, 0.151255830000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.997149250000000, 0.855611850000000, 0.404669600000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.941520080000000, 0.486520740000000, 0.283028820000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.244449080000000, 0.648703580000000, 0.151255830000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.558479920000000, 0.486520740000000, 0.783028820000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.182943740000000, 0.515231580000000, 0.350812990000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.508402160000000, 0.375131110000000, 0.966144240000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.736276040000000, 0.874600520000000, 0.720037020000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.682943740000000, 0.484768420000000, 0.350812990000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.991597840000000, 0.375131110000000, 0.466144240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.497149250000000, 0.144388150000000, 0.404669600000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.002850750000000, 0.144388150000000, 0.904669600000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.317056260000000, 0.515231580000000, 0.850812990000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.491597840000000, 0.624868890000000, 0.466144240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.502850750000000, 0.855611850000000, 0.904669600000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.071132160000000, 0.013958740000000, 0.101476870000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.309708130000000, 0.037651780000000, 0.035491590000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.755550920000000, 0.351296420000000, 0.651255830000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.190291870000000, 0.037651780000000, 0.535491590000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.571132160000000, 0.986041260000000, 0.101476870000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.428867840000000, 0.013958740000000, 0.601476870000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 10.312105590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.367345120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.063801789999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.475495120000000, 0.475764375000000, 0.253206080000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.475495120000000, 0.975764375000000, 0.253206080000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.024504880000000, 0.475764375000000, 0.753206080000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.024504880000000, 0.975764375000000, 0.753206080000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.286707090000000, 0.221640255000000, 0.500946580000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.286707090000000, 0.721640255000000, 0.500946580000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.975495120000000, 0.024235625000000, 0.253206080000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.975495120000000, 0.524235625000000, 0.253206080000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.786707090000000, 0.278359745000000, 0.500946580000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.786707090000000, 0.778359745000000, 0.500946580000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.524504880000000, 0.024235625000000, 0.753206080000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.524504880000000, 0.524235625000000, 0.753206080000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.213292910000000, 0.221640255000000, 0.000946580000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.213292910000000, 0.721640255000000, 0.000946580000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.713292910000000, 0.278359745000000, 0.000946580000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.713292910000000, 0.778359745000000, 0.000946580000000 ] mass: 22.989769 reduced_to: 15 - symbol: Al # 17 coordinates: [ 0.720927300000000, 0.273298185000000, 0.750347170000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.720927300000000, 0.773298185000000, 0.750347170000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.526827590000000, 0.470621170000000, 0.502406690000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.526827590000000, 0.970621170000000, 0.502406690000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.973172410000000, 0.470621170000000, 0.002406690000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.973172410000000, 0.970621170000000, 0.002406690000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.279072700000000, 0.226701815000000, 0.250347170000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.279072700000000, 0.726701815000000, 0.250347170000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 25 coordinates: [ 0.473172410000000, 0.029378830000000, 0.002406690000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.473172410000000, 0.529378830000000, 0.002406690000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.220927300000000, 0.226701815000000, 0.750347170000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.220927300000000, 0.726701815000000, 0.750347170000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 29 coordinates: [ 0.026827590000000, 0.029378830000000, 0.502406690000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.026827590000000, 0.529378830000000, 0.502406690000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.779072700000000, 0.273298185000000, 0.250347170000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.779072700000000, 0.773298185000000, 0.250347170000000 ] mass: 26.981539 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.030329220000000, 0.278791350000000, 0.375862500000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.030329220000000, 0.778791350000000, 0.375862500000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.469670780000000, 0.278791350000000, 0.875862500000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.469670780000000, 0.778791350000000, 0.875862500000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.277134480000000, 0.477014575000000, 0.627314010000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.277134480000000, 0.977014575000000, 0.627314010000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.777134480000000, 0.022985425000000, 0.627314010000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.777134480000000, 0.522985425000000, 0.627314010000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.222865520000000, 0.477014575000000, 0.127314010000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.222865520000000, 0.977014575000000, 0.127314010000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.530329220000000, 0.221208650000000, 0.375862500000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.530329220000000, 0.721208650000000, 0.375862500000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.722865520000000, 0.022985425000000, 0.127314010000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.722865520000000, 0.522985425000000, 0.127314010000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.969670780000000, 0.221208650000000, 0.875862500000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.969670780000000, 0.721208650000000, 0.875862500000000 ] mass: 28.085500 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.236276040000000, 0.062699740000000, 0.720037020000000 ] mass: 15.999400 reduced_to: 49 - 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