# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b4934a5-d30b-4414-809a-d5710bf8a5a7/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 Zn2Si3Pb4SO15 / P2_1 (4) / materials id 559184](https://mdr.nims.go.jp/datasets/656bc70d-fcdb-4d02-a627-65ad63f50eb9) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.318004510000000, 0.000000000000000, 0.002118070000000 ] # a - [ 0.000000000000000, 5.247933200000000, 0.000000000000000 ] # b - [ -3.889336950000000, 0.000000000000000, 11.978333230000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.859826800000000, 0.981927260000000, 0.886353920000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.580165440000000, 0.008143310000000, 0.147542040000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.419834560000000, 0.508143310000000, 0.852457960000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.140173200000000, 0.481927260000000, 0.113646080000000 ] mass: 65.380000 - symbol: Si # 5 coordinates: [ 0.139105770000000, 0.562041880000000, 0.683137810000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.576563750000000, 0.019263090000000, 0.875346120000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.423436250000000, 0.519263090000000, 0.124653880000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.860894230000000, 0.062041880000000, 0.316862190000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.015141130000000, 0.983849660000000, 0.155328680000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.984858870000000, 0.483849660000000, 0.844671320000000 ] mass: 28.085500 - symbol: Pb # 11 coordinates: [ 0.765900410000000, 0.391820130000000, 0.060464480000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.234099590000000, 0.891820130000000, 0.939535520000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.043730570000000, 0.547748850000000, 0.384762710000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.314223690000000, 0.014381910000000, 0.627234400000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.956269430000000, 0.047748850000000, 0.615237290000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.650660430000000, 0.505077580000000, 0.715396830000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.349339570000000, 0.005077580000000, 0.284603170000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.685776310000000, 0.514381910000000, 0.372765600000000 ] mass: 207.200000 - symbol: S # 19 coordinates: [ 0.352293830000000, 0.488149450000000, 0.467665170000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.647706170000000, 0.988149450000000, 0.532334830000000 ] mass: 32.065000 - symbol: O # 21 coordinates: [ 0.717166100000000, 0.231220110000000, 0.569919490000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.307061830000000, 0.637652150000000, 0.162207150000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.553629190000000, 0.667423290000000, 0.190505920000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.155023320000000, 0.262229570000000, 0.660854780000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.899058220000000, 0.071470060000000, 0.046542690000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.692938170000000, 0.137652150000000, 0.837792850000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.738793490000000, 0.772063770000000, 0.569966010000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.979468160000000, 0.097812150000000, 0.265424270000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.387041280000000, 0.588570290000000, 0.991189390000000 ] mass: 15.999400 - 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symbol: O # 50 coordinates: [ 0.612958720000000, 0.088570290000000, 0.008810610000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.088349429296575, 0.000000000000000, 0.028686854279022 ] # a* - [ 0.000000000000000, 0.190551205949039, 0.000000000000000 ] # b* - [ -0.000015622396883, 0.000000000000000, 0.083478996621182 ] # c*unit_cell: lattice: - [ 11.318004510000000, 0.000000000000000, 0.002118070000000 ] # a - [ 0.000000000000000, 5.247933200000000, 0.000000000000000 ] # b - [ -3.889336950000000, 0.000000000000000, 11.978333230000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.859826800000000, 0.981927260000000, 0.886353920000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.580165440000000, 0.008143310000000, 0.147542040000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.419834560000000, 0.508143310000000, 0.852457960000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.140173200000000, 0.481927260000000, 0.113646080000000 ] mass: 65.380000 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.139105770000000, 0.562041880000000, 0.683137810000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.576563750000000, 0.019263090000000, 0.875346120000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.423436250000000, 0.519263090000000, 0.124653880000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.860894230000000, 0.062041880000000, 0.316862190000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.015141130000000, 0.983849660000000, 0.155328680000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.984858870000000, 0.483849660000000, 0.844671320000000 ] mass: 28.085500 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.765900410000000, 0.391820130000000, 0.060464480000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.234099590000000, 0.891820130000000, 0.939535520000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.043730570000000, 0.547748850000000, 0.384762710000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.314223690000000, 0.014381910000000, 0.627234400000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.956269430000000, 0.047748850000000, 0.615237290000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.650660430000000, 0.505077580000000, 0.715396830000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.349339570000000, 0.005077580000000, 0.284603170000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.685776310000000, 0.514381910000000, 0.372765600000000 ] mass: 207.200000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.352293830000000, 0.488149450000000, 0.467665170000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.647706170000000, 0.988149450000000, 0.532334830000000 ] mass: 32.065000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.717166100000000, 0.231220110000000, 0.569919490000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.307061830000000, 0.637652150000000, 0.162207150000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.553629190000000, 0.667423290000000, 0.190505920000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.155023320000000, 0.262229570000000, 0.660854780000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.899058220000000, 0.071470060000000, 0.046542690000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.692938170000000, 0.137652150000000, 0.837792850000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.738793490000000, 0.772063770000000, 0.569966010000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.979468160000000, 0.097812150000000, 0.265424270000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.387041280000000, 0.588570290000000, 0.991189390000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.855444810000000, 0.621672790000000, 0.847301010000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.262146860000000, 0.691927150000000, 0.773406660000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.844976680000000, 0.762229570000000, 0.339145220000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.563856620000000, 0.712468980000000, 0.850871590000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.453483490000000, 0.461245600000000, 0.418367720000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.020531840000000, 0.597812150000000, 0.734575730000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.436143380000000, 0.212468980000000, 0.149128410000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.100941780000000, 0.571470060000000, 0.953457310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.446370810000000, 0.167423290000000, 0.809494080000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.397271780000000, 0.482547170000000, 0.592528280000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.027971170000000, 0.676542250000000, 0.170983130000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.901610730000000, 0.238451580000000, 0.429516480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.261206510000000, 0.272063770000000, 0.430033990000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.144555190000000, 0.121672790000000, 0.152698990000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.972028830000000, 0.176542250000000, 0.829016870000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.098389270000000, 0.738451580000000, 0.570483520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.282833900000000, 0.731220110000000, 0.430080510000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.602728220000000, 0.982547170000000, 0.407471720000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.546516510000000, 0.961245600000000, 0.581632280000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.737853140000000, 0.191927150000000, 0.226593340000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.612958720000000, 0.088570290000000, 0.008810610000000 ] mass: 15.999400 reduced_to: 50supercell: lattice: - [ 11.318004510000000, 0.000000000000000, 0.002118070000000 ] # a - [ 0.000000000000000, 15.743799600000001, 0.000000000000000 ] # b - [ -3.889336950000000, 0.000000000000000, 11.978333230000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.859826800000000, 0.327309086666667, 0.886353920000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.859826800000000, 0.660642420000000, 0.886353920000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.859826800000000, 0.993975753333333, 0.886353920000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.580165440000000, 0.002714436666667, 0.147542040000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.580165440000000, 0.336047770000000, 0.147542040000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 6 coordinates: [ 0.580165440000000, 0.669381103333333, 0.147542040000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 7 coordinates: [ 0.419834560000000, 0.169381103333333, 0.852457960000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.419834560000000, 0.502714436666667, 0.852457960000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.419834560000000, 0.836047770000000, 0.852457960000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 10 coordinates: [ 0.140173200000000, 0.160642420000000, 0.113646080000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.140173200000000, 0.493975753333333, 0.113646080000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 12 coordinates: [ 0.140173200000000, 0.827309086666667, 0.113646080000000 ] mass: 65.380000 reduced_to: 10 - symbol: Si # 13 coordinates: [ 0.139105770000000, 0.187347293333333, 0.683137810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.139105770000000, 0.520680626666667, 0.683137810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.139105770000000, 0.854013960000000, 0.683137810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.576563750000000, 0.006421030000000, 0.875346120000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.576563750000000, 0.339754363333333, 0.875346120000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 18 coordinates: [ 0.576563750000000, 0.673087696666667, 0.875346120000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 19 coordinates: [ 0.423436250000000, 0.173087696666667, 0.124653880000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.423436250000000, 0.506421030000000, 0.124653880000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.423436250000000, 0.839754363333333, 0.124653880000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 22 coordinates: [ 0.860894230000000, 0.020680626666667, 0.316862190000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.860894230000000, 0.354013960000000, 0.316862190000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 24 coordinates: [ 0.860894230000000, 0.687347293333333, 0.316862190000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 25 coordinates: [ 0.015141130000000, 0.327949886666667, 0.155328680000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.015141130000000, 0.661283220000000, 0.155328680000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.015141130000000, 0.994616553333333, 0.155328680000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.984858870000000, 0.161283220000000, 0.844671320000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.984858870000000, 0.494616553333333, 0.844671320000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 30 coordinates: [ 0.984858870000000, 0.827949886666667, 0.844671320000000 ] mass: 28.085500 reduced_to: 28 - symbol: Pb # 31 coordinates: [ 0.765900410000000, 0.130606710000000, 0.060464480000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.765900410000000, 0.463940043333333, 0.060464480000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.765900410000000, 0.797273376666667, 0.060464480000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 34 coordinates: [ 0.234099590000000, 0.297273376666667, 0.939535520000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 35 coordinates: [ 0.234099590000000, 0.630606710000000, 0.939535520000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 36 coordinates: [ 0.234099590000000, 0.963940043333333, 0.939535520000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 37 coordinates: [ 0.043730570000000, 0.182582950000000, 0.384762710000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.043730570000000, 0.515916283333333, 0.384762710000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.043730570000000, 0.849249616666667, 0.384762710000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.314223690000000, 0.004793970000000, 0.627234400000000 ] mass: 207.200000 reduced_to: 40 - symbol: Pb # 41 coordinates: [ 0.314223690000000, 0.338127303333333, 0.627234400000000 ] mass: 207.200000 reduced_to: 40 - symbol: Pb # 42 coordinates: [ 0.314223690000000, 0.671460636666667, 0.627234400000000 ] mass: 207.200000 reduced_to: 40 - symbol: Pb # 43 coordinates: [ 0.956269430000000, 0.015916283333333, 0.615237290000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.956269430000000, 0.349249616666667, 0.615237290000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.956269430000000, 0.682582950000000, 0.615237290000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 46 coordinates: [ 0.650660430000000, 0.168359193333333, 0.715396830000000 ] mass: 207.200000 reduced_to: 46 - symbol: Pb # 47 coordinates: [ 0.650660430000000, 0.501692526666667, 0.715396830000000 ] mass: 207.200000 reduced_to: 46 - symbol: Pb # 48 coordinates: [ 0.650660430000000, 0.835025860000000, 0.715396830000000 ] mass: 207.200000 reduced_to: 46 - symbol: Pb # 49 coordinates: [ 0.349339570000000, 0.001692526666667, 0.284603170000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.349339570000000, 0.335025860000000, 0.284603170000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.349339570000000, 0.668359193333333, 0.284603170000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 52 coordinates: [ 0.685776310000000, 0.171460636666667, 0.372765600000000 ] mass: 207.200000 reduced_to: 52 - symbol: Pb # 53 coordinates: [ 0.685776310000000, 0.504793970000000, 0.372765600000000 ] mass: 207.200000 reduced_to: 52 - symbol: Pb # 54 coordinates: [ 0.685776310000000, 0.838127303333333, 0.372765600000000 ] mass: 207.200000 reduced_to: 52 - symbol: S # 55 coordinates: [ 0.352293830000000, 0.162716483333333, 0.467665170000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.352293830000000, 0.496049816666667, 0.467665170000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.352293830000000, 0.829383150000000, 0.467665170000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.647706170000000, 0.329383150000000, 0.532334830000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.647706170000000, 0.662716483333333, 0.532334830000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 60 coordinates: [ 0.647706170000000, 0.996049816666667, 0.532334830000000 ] mass: 32.065000 reduced_to: 58 - 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