# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/edf5bd32-376d-431d-a23b-f4ae539b0577/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 SrCa2I6 / P321 (150) / materials id 752695](https://mdr.nims.go.jp/datasets/1c208f7f-1d68-40bd-9a94-1640dccb07c7) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.536495470000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.768247730000000, 11.722948960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.017737090000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.497967110000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.502032890000000 ] mass: 87.620000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.656510020000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.322864120000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.343489980000000, 0.343489980000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.322864120000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.677135880000000, 0.677135880000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.656510020000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: I # 10 coordinates: [ 0.102199480000000, 0.873119690000000, 0.744483360000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.223316430000000, 0.785504830000000, 0.241227010000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.104810610000000, 0.540418500000000, 0.754586250000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.435607890000000, 0.895189390000000, 0.754586250000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.214495170000000, 0.437811590000000, 0.241227010000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.126880310000000, 0.229079790000000, 0.744483360000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.562188410000000, 0.776683570000000, 0.241227010000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.229079790000000, 0.126880310000000, 0.255516640000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.459581500000000, 0.564392110000000, 0.754586250000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.770920210000000, 0.897800520000000, 0.744483360000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.437811590000000, 0.214495170000000, 0.758772990000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.564392110000000, 0.459581500000000, 0.245413750000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.540418500000000, 0.104810610000000, 0.245413750000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.776683570000000, 0.562188410000000, 0.758772990000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.897800520000000, 0.770920210000000, 0.255516640000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.785504830000000, 0.223316430000000, 0.758772990000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.895189390000000, 0.435607890000000, 0.245413750000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.873119690000000, 0.102199480000000, 0.255516640000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.073874364470201, 0.042651384164231, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.085302768391478, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142496076324227 ] # c*unit_cell: lattice: - [ 13.536495470000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.768247730000000, 11.722948960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.017737090000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.497967110000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.502032890000000 ] mass: 87.620000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.656510020000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.322864120000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.343489980000000, 0.343489980000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.322864120000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.677135880000000, 0.677135880000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.656510020000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.102199480000000, 0.873119690000000, 0.744483360000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.223316430000000, 0.785504830000000, 0.241227010000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.104810610000000, 0.540418500000000, 0.754586250000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.435607890000000, 0.895189390000000, 0.754586250000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.214495170000000, 0.437811590000000, 0.241227010000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.126880310000000, 0.229079790000000, 0.744483360000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.562188410000000, 0.776683570000000, 0.241227010000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.229079790000000, 0.126880310000000, 0.255516640000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.459581500000000, 0.564392110000000, 0.754586250000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.770920210000000, 0.897800520000000, 0.744483360000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.437811590000000, 0.214495170000000, 0.758772990000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.564392110000000, 0.459581500000000, 0.245413750000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.540418500000000, 0.104810610000000, 0.245413750000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.776683570000000, 0.562188410000000, 0.758772990000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.897800520000000, 0.770920210000000, 0.255516640000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.785504830000000, 0.223316430000000, 0.758772990000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.895189390000000, 0.435607890000000, 0.245413750000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.873119690000000, 0.102199480000000, 0.255516640000000 ] mass: 126.904470 reduced_to: 27supercell: lattice: - [ 13.536495470000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.768247730000000, 11.722948960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.035474180000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.248983555000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.748983555000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.251016445000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.751016445000000 ] mass: 87.620000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.656510020000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.656510020000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.322864120000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.322864120000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.343489980000000, 0.343489980000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.343489980000000, 0.343489980000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.322864120000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.322864120000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.677135880000000, 0.677135880000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.677135880000000, 0.677135880000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.656510020000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.656510020000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.102199480000000, 0.873119690000000, 0.372241680000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.102199480000000, 0.873119690000000, 0.872241680000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 21 coordinates: [ 0.223316430000000, 0.785504830000000, 0.120613505000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.223316430000000, 0.785504830000000, 0.620613505000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.104810610000000, 0.540418500000000, 0.377293125000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.104810610000000, 0.540418500000000, 0.877293125000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 25 coordinates: [ 0.435607890000000, 0.895189390000000, 0.377293125000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.435607890000000, 0.895189390000000, 0.877293125000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.214495170000000, 0.437811590000000, 0.120613505000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.214495170000000, 0.437811590000000, 0.620613505000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 29 coordinates: [ 0.126880310000000, 0.229079790000000, 0.372241680000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.126880310000000, 0.229079790000000, 0.872241680000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.562188410000000, 0.776683570000000, 0.120613505000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.562188410000000, 0.776683570000000, 0.620613505000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.229079790000000, 0.126880310000000, 0.127758320000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.229079790000000, 0.126880310000000, 0.627758320000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.459581500000000, 0.564392110000000, 0.377293125000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.459581500000000, 0.564392110000000, 0.877293125000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 37 coordinates: [ 0.770920210000000, 0.897800520000000, 0.372241680000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.770920210000000, 0.897800520000000, 0.872241680000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.437811590000000, 0.214495170000000, 0.379386495000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.437811590000000, 0.214495170000000, 0.879386495000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 41 coordinates: [ 0.564392110000000, 0.459581500000000, 0.122706875000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.564392110000000, 0.459581500000000, 0.622706875000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.540418500000000, 0.104810610000000, 0.122706875000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.540418500000000, 0.104810610000000, 0.622706875000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.776683570000000, 0.562188410000000, 0.379386495000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.776683570000000, 0.562188410000000, 0.879386495000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.897800520000000, 0.770920210000000, 0.127758320000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.897800520000000, 0.770920210000000, 0.627758320000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.785504830000000, 0.223316430000000, 0.379386495000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.785504830000000, 0.223316430000000, 0.879386495000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.895189390000000, 0.435607890000000, 0.122706875000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.895189390000000, 0.435607890000000, 0.622706875000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 53 coordinates: [ 0.873119690000000, 0.102199480000000, 0.127758320000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.873119690000000, 0.102199480000000, 0.627758320000000 ] mass: 126.904470 reduced_to: 53born_effective_charge:- # 1 (Sr) - [ 2.530064910000000, -0.005605530000000, 0.000000000000000 ] - [ 0.005605530000000, 2.530064910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.126636310000000 ]- # 2 (Sr) - [ 2.529608000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.529608000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.104797830000000 ]- # 3 (Sr) - [ 2.530064909999221, 0.005605530001349, 0.000000000000000 ] - [ -0.005605529998651, 2.530064910000779, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.126636310000000 ]- # 4 (Ca) - [ 2.523171570000000, -0.036203860000000, 0.009113120000000 ] - [ -0.036203860000000, 2.564976190000000, 0.005261460000000 ] - [ 0.155326200000000, 0.089677630000000, 2.503991000000000 ]- # 5 (Ca) - [ 2.505142240000000, 0.034808640000000, 0.012010800000000 ] - [ 0.034808640000000, 2.464948690000000, 0.006934440000000 ] - [ 0.164149240000000, 0.094771610000000, 2.388667230000000 ]- # 6 (Ca) - [ 2.523171572524945, 0.036203861487221, -0.009113118026215 ] - [ 0.036203861428334, 2.564976187475055, 0.005261463426470 ] - [ -0.155326205642227, 0.089677620094878, 2.503991000000000 ]- # 7 (Ca) - [ 2.444851910988813, -0.000000002355729, 0.000000001207897 ] - [ -0.000000002275991, 2.525239019011187, -0.013868877918106 ] - [ 0.000000001723544, -0.189543216874710, 2.388667230000000 ]- # 8 (Ca) - [ 2.505142244011187, -0.034808637712449, -0.012010801207897 ] - [ -0.034808637655831, 2.464948685988813, 0.006934437918106 ] - [ -0.164149241723544, 0.094771606874710, 2.388667230000000 ]- # 9 (Ca) - [ 2.585878497475055, -0.000000001416310, -0.000000001973785 ] - [ -0.000000001499245, 2.502269262524945, -0.010522923426470 ] - [ 0.000000005642227, -0.179355250094878, 2.503991000000000 ]- # 10 (I) - [ -1.207618550000000, -0.025829680000000, 0.536086700000000 ] - [ -0.024038510000000, -1.311574720000000, 0.398295720000000 ] - [ 0.533923670000000, 0.428608850000000, -1.166734600000000 ]- # 11 (I) - [ -1.222316360000000, -0.038503250000000, -0.540236670000000 ] - [ -0.024989560000000, -1.295619690000000, -0.405092310000000 ] - [ -0.557410960000000, -0.432160920000000, -1.167938890000000 ]- # 12 (I) - [ -1.230529620000000, 0.033506070000000, 0.573782270000000 ] - [ 0.044734230000000, -1.291373010000000, -0.373704900000000 ] - [ 0.589982700000000, -0.406779110000000, -1.171334040000000 ]- # 13 (I) - [ -1.310041206205427, 0.001171805647770, -0.610529071838388 ] - [ 0.012399965741893, -1.211861423794574, -0.310057571721002 ] - [ -0.647272393063496, -0.307550451351355, -1.171334040000000 ]- # 14 (I) - [ -1.304787050710773, -0.022624915516332, 0.620938566679927 ] - [ -0.009111225458896, -1.213148999289227, -0.265312525235290 ] - [ 0.652967814884772, -0.266651591744542, -1.167938890000000 ]- # 15 (I) - [ -1.307179237190632, -0.033442879596504, -0.612977562076893 ] - [ -0.031651709505384, -1.212014032809368, 0.265116840789298 ] - [ -0.638147987038678, 0.248087036931531, -1.166734600000000 ]- # 16 (I) - [ -1.249800664297873, 0.040857630499920, -0.080701896679927 ] - [ 0.054371320458823, -1.268135385702127, 0.670404835235290 ] - [ -0.095556854884772, 0.698812511744542, -1.167938890000000 ]- # 17 (I) - [ -1.207618549977967, 0.025829680000000, -0.536086700000000 ] - [ 0.024038509911323, -1.311574720022034, 0.398295720457297 ] - [ -0.533923669634385, 0.428608850000000, -1.166734600000000 ]- # 18 (I) - [ -1.242283118801757, -0.051520115741268, 0.036746801838389 ] - [ -0.040291955662092, -1.279619511198243, 0.683762471721002 ] - [ 0.057289693063496, 0.714329561351355, -1.171334040000000 ]- # 19 (I) - [ -1.263992117810514, 0.056585804559321, 0.076890862076893 ] - [ 0.058376974540382, -1.255201152189486, -0.663412560789298 ] - [ 0.104224317038678, -0.676695886931530, -1.166734600000000 ]- # 20 (I) - [ -1.222316359967156, 0.038503250000000, 0.540236670000000 ] - [ 0.024989559937470, -1.295619690032844, -0.405092310460837 ] - [ 0.557410959631355, -0.432160920000000, -1.167938890000000 ]- # 21 (I) - [ -1.230529620028582, -0.033506070000000, -0.573782270000000 ] - [ -0.044734230051901, -1.291373009971418, -0.373704899510548 ] - [ -0.589982700346994, -0.406779110000000, -1.171334040000000 ]- # 22 (I) - [ -1.310041206206426, -0.001171805647770, 0.610529071838388 ] - [ -0.012399965658143, -1.211861423793574, -0.310057572241800 ] - [ 0.647272392801147, -0.307550451351355, -1.171334040000000 ]- # 23 (I) - [ -1.304787050691473, 0.022624915516332, -0.620938566679927 ] - 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