# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d47861b4-58db-4d43-8bd7-2c1a56970d75/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 SrAl2SiN2O3 / P2_12_12_1 (19) / materials id 554390](https://mdr.nims.go.jp/datasets/74f34ca8-6248-4fd5-8212-0220068e30d3) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.928147400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.079872350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.318401320000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.516026360000000, 0.042412550000000, 0.164395500000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.016026360000000, 0.457587450000000, 0.835604500000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.983973640000000, 0.957587450000000, 0.664395500000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.483973640000000, 0.542412550000000, 0.335604500000000 ] mass: 87.620000 - symbol: Al # 5 coordinates: [ 0.493947690000000, 0.662801500000000, 0.662434230000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.993947690000000, 0.837198500000000, 0.337565770000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.982549620000000, 0.528838710000000, 0.542501050000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.506052310000000, 0.162801500000000, 0.837565770000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.006052310000000, 0.337198500000000, 0.162434230000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.482549620000000, 0.971161290000000, 0.457498950000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.517450380000000, 0.471161290000000, 0.042501050000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.017450380000000, 0.028838710000000, 0.957498950000000 ] mass: 26.981539 - symbol: Si # 13 coordinates: [ 0.998696680000000, 0.702582890000000, 0.074716300000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.501303320000000, 0.297417110000000, 0.574716300000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.498696680000000, 0.797417110000000, 0.925283700000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.001303320000000, 0.202582890000000, 0.425283700000000 ] mass: 28.085500 - symbol: N # 17 coordinates: [ 0.285235860000000, 0.155102810000000, 0.509809310000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.214764140000000, 0.844897190000000, 0.009809310000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.327808260000000, 0.479746190000000, 0.596540520000000 ] mass: 14.006700 - 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symbol: O # 30 coordinates: [ 0.049635380000000, 0.152909550000000, 0.084209140000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.549635380000000, 0.347090450000000, 0.915790860000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.366800880000000, 0.707382930000000, 0.805304600000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.950364620000000, 0.652909550000000, 0.415790860000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.847897810000000, 0.631962870000000, 0.668841460000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.450364620000000, 0.847090450000000, 0.584209140000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.633199120000000, 0.207382930000000, 0.694695400000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.202916008559322, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123764331499618, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088351700185164 ] # c*unit_cell: lattice: - [ 4.928147400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.079872350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.318401320000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.516026360000000, 0.042412550000000, 0.164395500000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.016026360000000, 0.457587450000000, 0.835604500000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.983973640000000, 0.957587450000000, 0.664395500000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.483973640000000, 0.542412550000000, 0.335604500000000 ] mass: 87.620000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.493947690000000, 0.662801500000000, 0.662434230000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.993947690000000, 0.837198500000000, 0.337565770000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.982549620000000, 0.528838710000000, 0.542501050000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.506052310000000, 0.162801500000000, 0.837565770000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.006052310000000, 0.337198500000000, 0.162434230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.482549620000000, 0.971161290000000, 0.457498950000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.517450380000000, 0.471161290000000, 0.042501050000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.017450380000000, 0.028838710000000, 0.957498950000000 ] mass: 26.981539 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.998696680000000, 0.702582890000000, 0.074716300000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.501303320000000, 0.297417110000000, 0.574716300000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.498696680000000, 0.797417110000000, 0.925283700000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.001303320000000, 0.202582890000000, 0.425283700000000 ] mass: 28.085500 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.285235860000000, 0.155102810000000, 0.509809310000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.214764140000000, 0.844897190000000, 0.009809310000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.327808260000000, 0.479746190000000, 0.596540520000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.714764140000000, 0.655102810000000, 0.990190690000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.827808260000000, 0.020253810000000, 0.403459480000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.172191740000000, 0.520253810000000, 0.096540520000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.785235860000000, 0.344897190000000, 0.490190690000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.672191740000000, 0.979746190000000, 0.903459480000000 ] mass: 14.006700 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.652102190000000, 0.368037130000000, 0.168841460000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.152102190000000, 0.131962870000000, 0.831158540000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.347897810000000, 0.868037130000000, 0.331158540000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.133199120000000, 0.292617070000000, 0.305304600000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.866800880000000, 0.792617070000000, 0.194695400000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.049635380000000, 0.152909550000000, 0.084209140000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.549635380000000, 0.347090450000000, 0.915790860000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.366800880000000, 0.707382930000000, 0.805304600000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.950364620000000, 0.652909550000000, 0.415790860000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.847897810000000, 0.631962870000000, 0.668841460000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.450364620000000, 0.847090450000000, 0.584209140000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.633199120000000, 0.207382930000000, 0.694695400000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 9.856294800000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.159744700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.318401320000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.258013180000000, 0.021206275000000, 0.164395500000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.758013180000000, 0.021206275000000, 0.164395500000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.258013180000000, 0.521206275000000, 0.164395500000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.758013180000000, 0.521206275000000, 0.164395500000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.008013180000000, 0.228793725000000, 0.835604500000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.508013180000000, 0.228793725000000, 0.835604500000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.008013180000000, 0.728793725000000, 0.835604500000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.508013180000000, 0.728793725000000, 0.835604500000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.491986820000000, 0.478793725000000, 0.664395500000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.991986820000000, 0.478793725000000, 0.664395500000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.491986820000000, 0.978793725000000, 0.664395500000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.991986820000000, 0.978793725000000, 0.664395500000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.241986820000000, 0.271206275000000, 0.335604500000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.741986820000000, 0.271206275000000, 0.335604500000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.241986820000000, 0.771206275000000, 0.335604500000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.741986820000000, 0.771206275000000, 0.335604500000000 ] mass: 87.620000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.246973845000000, 0.331400750000000, 0.662434230000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.746973845000000, 0.331400750000000, 0.662434230000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.246973845000000, 0.831400750000000, 0.662434230000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.746973845000000, 0.831400750000000, 0.662434230000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.496973845000000, 0.418599250000000, 0.337565770000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.996973845000000, 0.418599250000000, 0.337565770000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.496973845000000, 0.918599250000000, 0.337565770000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.996973845000000, 0.918599250000000, 0.337565770000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.491274810000000, 0.264419355000000, 0.542501050000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.991274810000000, 0.264419355000000, 0.542501050000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.491274810000000, 0.764419355000000, 0.542501050000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.991274810000000, 0.764419355000000, 0.542501050000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.253026155000000, 0.081400750000000, 0.837565770000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.753026155000000, 0.081400750000000, 0.837565770000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.253026155000000, 0.581400750000000, 0.837565770000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.753026155000000, 0.581400750000000, 0.837565770000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 33 coordinates: [ 0.003026155000000, 0.168599250000000, 0.162434230000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.503026155000000, 0.168599250000000, 0.162434230000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.003026155000000, 0.668599250000000, 0.162434230000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.503026155000000, 0.668599250000000, 0.162434230000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.241274810000000, 0.485580645000000, 0.457498950000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.741274810000000, 0.485580645000000, 0.457498950000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 39 coordinates: [ 0.241274810000000, 0.985580645000000, 0.457498950000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 40 coordinates: [ 0.741274810000000, 0.985580645000000, 0.457498950000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 41 coordinates: [ 0.258725190000000, 0.235580645000000, 0.042501050000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.758725190000000, 0.235580645000000, 0.042501050000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.258725190000000, 0.735580645000000, 0.042501050000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.758725190000000, 0.735580645000000, 0.042501050000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.008725190000000, 0.014419355000000, 0.957498950000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 46 coordinates: [ 0.508725190000000, 0.014419355000000, 0.957498950000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 47 coordinates: [ 0.008725190000000, 0.514419355000000, 0.957498950000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 48 coordinates: [ 0.508725190000000, 0.514419355000000, 0.957498950000000 ] mass: 26.981539 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.499348340000000, 0.351291445000000, 0.074716300000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.999348340000000, 0.351291445000000, 0.074716300000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.499348340000000, 0.851291445000000, 0.074716300000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.999348340000000, 0.851291445000000, 0.074716300000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.250651660000000, 0.148708555000000, 0.574716300000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.750651660000000, 0.148708555000000, 0.574716300000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.250651660000000, 0.648708555000000, 0.574716300000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.750651660000000, 0.648708555000000, 0.574716300000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.249348340000000, 0.398708555000000, 0.925283700000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.749348340000000, 0.398708555000000, 0.925283700000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.249348340000000, 0.898708555000000, 0.925283700000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.749348340000000, 0.898708555000000, 0.925283700000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.000651660000000, 0.101291445000000, 0.425283700000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.500651660000000, 0.101291445000000, 0.425283700000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.000651660000000, 0.601291445000000, 0.425283700000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.500651660000000, 0.601291445000000, 0.425283700000000 ] mass: 28.085500 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.142617930000000, 0.077551405000000, 0.509809310000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.642617930000000, 0.077551405000000, 0.509809310000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.142617930000000, 0.577551405000000, 0.509809310000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.642617930000000, 0.577551405000000, 0.509809310000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.107382070000000, 0.422448595000000, 0.009809310000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.607382070000000, 0.422448595000000, 0.009809310000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.107382070000000, 0.922448595000000, 0.009809310000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.607382070000000, 0.922448595000000, 0.009809310000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.163904130000000, 0.239873095000000, 0.596540520000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.663904130000000, 0.239873095000000, 0.596540520000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.163904130000000, 0.739873095000000, 0.596540520000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.663904130000000, 0.739873095000000, 0.596540520000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.357382070000000, 0.327551405000000, 0.990190690000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.857382070000000, 0.327551405000000, 0.990190690000000 ] mass: 14.006700 reduced_to: 77 - 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