# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0e69682-278f-458f-a5d4-6f7c7abd84a7/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 Ca(HO)2 / P2_1/c (14) / materials id 643392](https://mdr.nims.go.jp/datasets/cfdc3a93-ef93-459e-88b2-6f93a3c0e16b) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.379710430000000, 0.000000000000000, -0.082915720000000 ] # a - [ 0.000000000000000, 5.995903650000000, 0.000000000000000 ] # b - [ -1.501463150000000, 0.000000000000000, 5.733980060000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.183824740000000, 0.428641910000000, 0.314277910000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.816175260000000, 0.928641910000000, 0.185722090000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.816175260000000, 0.571358090000000, 0.685722090000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.183824740000000, 0.071358090000000, 0.814277910000000 ] mass: 40.078000 - symbol: H # 5 coordinates: [ 0.371112150000000, 0.994046960000000, 0.301725180000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.628887850000000, 0.494046960000000, 0.198274820000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.628887850000000, 0.005953040000000, 0.698274820000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.371112150000000, 0.505953040000000, 0.801725180000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.285176260000000, 0.716599180000000, 0.085189050000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.714823740000000, 0.216599180000000, 0.414810950000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.714823740000000, 0.283400820000000, 0.914810950000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.285176260000000, 0.783400820000000, 0.585189050000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.430262550000000, 0.122949340000000, 0.227866600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.569737450000000, 0.622949340000000, 0.272133400000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.569737450000000, 0.877050660000000, 0.772133400000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.430262550000000, 0.377050660000000, 0.727866600000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.096937800000000, 0.739407100000000, 0.007179230000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.903062200000000, 0.239407100000000, 0.492820770000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.903062200000000, 0.260592900000000, 0.992820770000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.096937800000000, 0.760592900000000, 0.507179230000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.186636851708999, 0.000000000000000, 0.048871525945466 ] # a* - [ 0.000000000000000, 0.166780531905312, 0.000000000000000 ] # b* - [ 0.002698845963197, 0.000000000000000, 0.175105634699620 ] # c*unit_cell: lattice: - [ 5.379710430000000, 0.000000000000000, -0.082915720000000 ] # a - [ 0.000000000000000, 5.995903650000000, 0.000000000000000 ] # b - [ -1.501463150000000, 0.000000000000000, 5.733980060000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.183824740000000, 0.428641910000000, 0.314277910000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.816175260000000, 0.928641910000000, 0.185722090000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.816175260000000, 0.571358090000000, 0.685722090000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.183824740000000, 0.071358090000000, 0.814277910000000 ] mass: 40.078000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.371112150000000, 0.994046960000000, 0.301725180000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.628887850000000, 0.494046960000000, 0.198274820000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.628887850000000, 0.005953040000000, 0.698274820000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.371112150000000, 0.505953040000000, 0.801725180000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.285176260000000, 0.716599180000000, 0.085189050000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.714823740000000, 0.216599180000000, 0.414810950000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.714823740000000, 0.283400820000000, 0.914810950000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.285176260000000, 0.783400820000000, 0.585189050000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.430262550000000, 0.122949340000000, 0.227866600000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.569737450000000, 0.622949340000000, 0.272133400000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.569737450000000, 0.877050660000000, 0.772133400000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.430262550000000, 0.377050660000000, 0.727866600000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.096937800000000, 0.739407100000000, 0.007179230000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.903062200000000, 0.239407100000000, 0.492820770000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.903062200000000, 0.260592900000000, 0.992820770000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.096937800000000, 0.760592900000000, 0.507179230000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.759420860000001, 0.000000000000000, -0.165831440000000 ] # a - [ 0.000000000000000, 5.995903650000000, 0.000000000000000 ] # b - [ -3.002926300000000, 0.000000000000000, 11.467960120000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.091912370000000, 0.428641910000000, 0.157138955000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.591912370000000, 0.428641910000000, 0.157138955000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.091912370000000, 0.428641910000000, 0.657138955000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.591912370000000, 0.428641910000000, 0.657138955000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.408087630000000, 0.928641910000000, 0.092861045000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.908087630000000, 0.928641910000000, 0.092861045000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.408087630000000, 0.928641910000000, 0.592861045000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.908087630000000, 0.928641910000000, 0.592861045000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.408087630000000, 0.571358090000000, 0.342861045000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.908087630000000, 0.571358090000000, 0.342861045000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.408087630000000, 0.571358090000000, 0.842861045000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.908087630000000, 0.571358090000000, 0.842861045000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.091912370000000, 0.071358090000000, 0.407138955000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.591912370000000, 0.071358090000000, 0.407138955000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.091912370000000, 0.071358090000000, 0.907138955000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.591912370000000, 0.071358090000000, 0.907138955000000 ] mass: 40.078000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.185556075000000, 0.994046960000000, 0.150862590000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.685556075000000, 0.994046960000000, 0.150862590000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.185556075000000, 0.994046960000000, 0.650862590000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.685556075000000, 0.994046960000000, 0.650862590000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.314443925000000, 0.494046960000000, 0.099137410000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.814443925000000, 0.494046960000000, 0.099137410000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.314443925000000, 0.494046960000000, 0.599137410000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.814443925000000, 0.494046960000000, 0.599137410000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.314443925000000, 0.005953040000000, 0.349137410000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.814443925000000, 0.005953040000000, 0.349137410000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.314443925000000, 0.005953040000000, 0.849137410000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.814443925000000, 0.005953040000000, 0.849137410000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.185556075000000, 0.505953040000000, 0.400862590000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.685556075000000, 0.505953040000000, 0.400862590000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.185556075000000, 0.505953040000000, 0.900862590000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.685556075000000, 0.505953040000000, 0.900862590000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.142588130000000, 0.716599180000000, 0.042594525000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.642588130000000, 0.716599180000000, 0.042594525000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.142588130000000, 0.716599180000000, 0.542594525000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.642588130000000, 0.716599180000000, 0.542594525000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.357411870000000, 0.216599180000000, 0.207405475000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.857411870000000, 0.216599180000000, 0.207405475000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.357411870000000, 0.216599180000000, 0.707405475000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.857411870000000, 0.216599180000000, 0.707405475000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.357411870000000, 0.283400820000000, 0.457405475000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.857411870000000, 0.283400820000000, 0.457405475000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.357411870000000, 0.283400820000000, 0.957405475000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.857411870000000, 0.283400820000000, 0.957405475000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.142588130000000, 0.783400820000000, 0.292594525000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.642588130000000, 0.783400820000000, 0.292594525000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.142588130000000, 0.783400820000000, 0.792594525000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.642588130000000, 0.783400820000000, 0.792594525000000 ] mass: 1.007940 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.215131275000000, 0.122949340000000, 0.113933300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.715131275000000, 0.122949340000000, 0.113933300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.215131275000000, 0.122949340000000, 0.613933300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.715131275000000, 0.122949340000000, 0.613933300000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.284868725000000, 0.622949340000000, 0.136066700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.784868725000000, 0.622949340000000, 0.136066700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.284868725000000, 0.622949340000000, 0.636066700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.784868725000000, 0.622949340000000, 0.636066700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.284868725000000, 0.877050660000000, 0.386066700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.784868725000000, 0.877050660000000, 0.386066700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.284868725000000, 0.877050660000000, 0.886066700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.784868725000000, 0.877050660000000, 0.886066700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.215131275000000, 0.377050660000000, 0.363933300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.715131275000000, 0.377050660000000, 0.363933300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.215131275000000, 0.377050660000000, 0.863933300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.715131275000000, 0.377050660000000, 0.863933300000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.048468900000000, 0.739407100000000, 0.003589615000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.548468900000000, 0.739407100000000, 0.003589615000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.048468900000000, 0.739407100000000, 0.503589615000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.548468900000000, 0.739407100000000, 0.503589615000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.451531100000000, 0.239407100000000, 0.246410385000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.951531100000000, 0.239407100000000, 0.246410385000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.451531100000000, 0.239407100000000, 0.746410385000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.951531100000000, 0.239407100000000, 0.746410385000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.451531100000000, 0.260592900000000, 0.496410385000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.951531100000000, 0.260592900000000, 0.496410385000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.451531100000000, 0.260592900000000, 0.996410385000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.951531100000000, 0.260592900000000, 0.996410385000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.048468900000000, 0.760592900000000, 0.253589615000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.548468900000000, 0.760592900000000, 0.253589615000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.048468900000000, 0.760592900000000, 0.753589615000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.548468900000000, 0.760592900000000, 0.753589615000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.324240460000000, 0.090074870000000, 0.004922340000000 ] - [ 0.078300070000000, 2.349754760000000, 0.063061720000000 ] - [ -0.007322040000000, 0.077107640000000, 2.341075930000000 ]- # 2 (Ca) - [ 2.324240460000000, -0.090074870000000, 0.004922340000000 ] - [ -0.078300070000000, 2.349754760000000, -0.063061720000000 ] - [ -0.007322040000000, -0.077107640000000, 2.341075930000000 ]- # 3 (Ca) - [ 2.324240460000000, 0.090074870000000, 0.004922340000000 ] - [ 0.078300070000000, 2.349754760000000, 0.063061720000000 ] - [ -0.007322040000000, 0.077107640000000, 2.341075930000000 ]- # 4 (Ca) - [ 2.324240460000000, -0.090074870000000, 0.004922340000000 ] - [ -0.078300070000000, 2.349754760000000, -0.063061720000000 ] - [ -0.007322040000000, -0.077107640000000, 2.341075930000000 ]- # 5 (H) - [ 0.360434080000000, -0.004561160000000, 0.015040990000000 ] - [ 0.011277110000000, 0.355339680000000, 0.058097600000000 ] - [ 0.006196510000000, 0.047083180000000, 0.388734010000000 ]- # 6 (H) - [ 0.360434080000000, 0.004561160000000, 0.015040990000000 ] - [ -0.011277110000000, 0.355339680000000, -0.058097600000000 ] - [ 0.006196510000000, -0.047083180000000, 0.388734010000000 ]- # 7 (H) - [ 0.360434080000000, -0.004561160000000, 0.015040990000000 ] - [ 0.011277110000000, 0.355339680000000, 0.058097600000000 ] - [ 0.006196510000000, 0.047083180000000, 0.388734010000000 ]- # 8 (H) - [ 0.360434080000000, 0.004561160000000, 0.015040990000000 ] - [ -0.011277110000000, 0.355339680000000, -0.058097600000000 ] - [ 0.006196510000000, -0.047083180000000, 0.388734010000000 ]- # 9 (H) - [ 0.839214790000000, -0.190188940000000, 0.364749740000000 ] - [ -0.208299320000000, 0.398740780000000, -0.149549470000000 ] - [ 0.381475180000000, -0.147925440000000, 0.557653630000000 ]- # 10 (H) - [ 0.839214790000000, 0.190188940000000, 0.364749740000000 ] - [ 0.208299320000000, 0.398740780000000, 0.149549470000000 ] - [ 0.381475180000000, 0.147925440000000, 0.557653630000000 ]- # 11 (H) - [ 0.839214790000000, -0.190188940000000, 0.364749740000000 ] - [ -0.208299320000000, 0.398740780000000, -0.149549470000000 ] - [ 0.381475180000000, -0.147925440000000, 0.557653630000000 ]- # 12 (H) - [ 0.839214790000000, 0.190188940000000, 0.364749740000000 ] - [ 0.208299320000000, 0.398740780000000, 0.149549470000000 ] - [ 0.381475180000000, 0.147925440000000, 0.557653630000000 ]- # 13 (O) - [ -1.710484650000000, 0.116036530000000, -0.246674410000000 ] - [ 0.135062600000000, -1.388846060000000, -0.242443650000000 ] - [ -0.189755760000000, -0.237073720000000, -1.484429280000000 ]- # 14 (O) - [ -1.710484650000000, -0.116036530000000, -0.246674410000000 ] - [ -0.135062600000000, -1.388846060000000, 0.242443650000000 ] - [ -0.189755760000000, 0.237073720000000, -1.484429280000000 ]- # 15 (O) - [ -1.710484650000000, 0.116036530000000, -0.246674410000000 ] - [ 0.135062600000000, -1.388846060000000, -0.242443650000000 ] - [ -0.189755760000000, -0.237073720000000, -1.484429280000000 ]- # 16 (O) - [ -1.710484650000000, -0.116036530000000, -0.246674410000000 ] - [ -0.135062600000000, -1.388846060000000, 0.242443650000000 ] - 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