# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f41fb851-fd43-4caa-b7fe-d72a3709d1c5/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 BeCl2 / P3_221 (154) / materials id 569030](https://mdr.nims.go.jp/datasets/c1cbc6e6-b565-4298-8322-a7dd4be10641) ## 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: "P3_221" number: 154 Hall_symbol: "P 32 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.296208800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.648104380000000, 9.782803780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.237017180000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.739795420000000, 0.444239770000000, 0.192720180000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.295555650000000, 0.555760230000000, 0.140613150000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.704444350000000, 0.260204580000000, 0.526053520000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.594591660000000, 0.594591660000000, 0.000000000000000 ] mass: 9.012182 - symbol: Be # 5 coordinates: [ 0.444239770000000, 0.739795420000000, 0.807279820000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.555760230000000, 0.295555650000000, 0.859386850000000 ] mass: 9.012182 - symbol: Be # 7 coordinates: [ 0.000000000000000, 0.405408340000000, 0.333333330000000 ] mass: 9.012182 - symbol: Be # 8 coordinates: [ 0.260204580000000, 0.704444350000000, 0.473946480000000 ] mass: 9.012182 - symbol: Be # 9 coordinates: [ 0.405408340000000, 0.000000000000000, 0.666666670000000 ] mass: 9.012182 - symbol: Cl # 10 coordinates: [ 0.456767230000000, 0.921025380000000, 0.856843910000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.535741860000000, 0.078974620000000, 0.476489430000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.855153480000000, 0.230071550000000, 0.436351590000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.722136430000000, 0.293265800000000, 0.768070530000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.144846520000000, 0.374918080000000, 0.230315070000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.293265800000000, 0.722136430000000, 0.231929470000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.464258140000000, 0.543232770000000, 0.190177240000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.428870630000000, 0.706734200000000, 0.565262810000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.078974620000000, 0.535741860000000, 0.523510570000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.921025380000000, 0.456767230000000, 0.143156090000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.277863570000000, 0.571129370000000, 0.898596140000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.769928450000000, 0.625081920000000, 0.103018260000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.706734200000000, 0.428870630000000, 0.434737190000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.230071550000000, 0.855153480000000, 0.563648410000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.571129370000000, 0.277863570000000, 0.101403860000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.543232770000000, 0.464258140000000, 0.809822760000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.625081920000000, 0.769928450000000, 0.896981740000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.374918080000000, 0.144846520000000, 0.769684930000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.088525275842989, 0.051110091694949, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102220183751861, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.121403170364639 ] # c*unit_cell: lattice: - [ 11.296208800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.648104380000000, 9.782803780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.237017180000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.739795420000000, 0.444239770000000, 0.192720180000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.295555650000000, 0.555760230000000, 0.140613150000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.704444350000000, 0.260204580000000, 0.526053520000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.594591660000000, 0.594591660000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.444239770000000, 0.739795420000000, 0.807279820000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.555760230000000, 0.295555650000000, 0.859386850000000 ] mass: 9.012182 reduced_to: 6 - symbol: Be # 7 coordinates: [ 0.000000000000000, 0.405408340000000, 0.333333330000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.260204580000000, 0.704444350000000, 0.473946480000000 ] mass: 9.012182 reduced_to: 8 - symbol: Be # 9 coordinates: [ 0.405408340000000, 0.000000000000000, 0.666666670000000 ] mass: 9.012182 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.456767230000000, 0.921025380000000, 0.856843910000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.535741860000000, 0.078974620000000, 0.476489430000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.855153480000000, 0.230071550000000, 0.436351590000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.722136430000000, 0.293265800000000, 0.768070530000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.144846520000000, 0.374918080000000, 0.230315070000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.293265800000000, 0.722136430000000, 0.231929470000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.464258140000000, 0.543232770000000, 0.190177240000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.428870630000000, 0.706734200000000, 0.565262810000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.078974620000000, 0.535741860000000, 0.523510570000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.921025380000000, 0.456767230000000, 0.143156090000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.277863570000000, 0.571129370000000, 0.898596140000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.769928450000000, 0.625081920000000, 0.103018260000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.706734200000000, 0.428870630000000, 0.434737190000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.230071550000000, 0.855153480000000, 0.563648410000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.571129370000000, 0.277863570000000, 0.101403860000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.543232770000000, 0.464258140000000, 0.809822760000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.625081920000000, 0.769928450000000, 0.896981740000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.374918080000000, 0.144846520000000, 0.769684930000000 ] mass: 35.453000 reduced_to: 27supercell: lattice: - [ 11.296208800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.648104380000000, 9.782803780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.474034360000001 ] # c points: - symbol: Be # 1 coordinates: [ 0.739795420000000, 0.444239770000000, 0.096360090000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.739795420000000, 0.444239770000000, 0.596360090000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.295555650000000, 0.555760230000000, 0.070306575000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.295555650000000, 0.555760230000000, 0.570306575000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 5 coordinates: [ 0.704444350000000, 0.260204580000000, 0.263026760000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.704444350000000, 0.260204580000000, 0.763026760000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.594591660000000, 0.594591660000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.594591660000000, 0.594591660000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 9 coordinates: [ 0.444239770000000, 0.739795420000000, 0.403639910000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.444239770000000, 0.739795420000000, 0.903639910000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.555760230000000, 0.295555650000000, 0.429693425000000 ] mass: 9.012182 reduced_to: 11 - symbol: Be # 12 coordinates: [ 0.555760230000000, 0.295555650000000, 0.929693425000000 ] mass: 9.012182 reduced_to: 11 - symbol: Be # 13 coordinates: [ 0.000000000000000, 0.405408340000000, 0.166666665000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.000000000000000, 0.405408340000000, 0.666666665000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.260204580000000, 0.704444350000000, 0.236973240000000 ] mass: 9.012182 reduced_to: 15 - symbol: Be # 16 coordinates: [ 0.260204580000000, 0.704444350000000, 0.736973240000000 ] mass: 9.012182 reduced_to: 15 - symbol: Be # 17 coordinates: [ 0.405408340000000, 0.000000000000000, 0.333333335000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.405408340000000, 0.000000000000000, 0.833333335000000 ] mass: 9.012182 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.456767230000000, 0.921025380000000, 0.428421955000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.456767230000000, 0.921025380000000, 0.928421955000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.535741860000000, 0.078974620000000, 0.238244715000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.535741860000000, 0.078974620000000, 0.738244715000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.855153480000000, 0.230071550000000, 0.218175795000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.855153480000000, 0.230071550000000, 0.718175795000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.722136430000000, 0.293265800000000, 0.384035265000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.722136430000000, 0.293265800000000, 0.884035265000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.144846520000000, 0.374918080000000, 0.115157535000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.144846520000000, 0.374918080000000, 0.615157535000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 29 coordinates: [ 0.293265800000000, 0.722136430000000, 0.115964735000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.293265800000000, 0.722136430000000, 0.615964735000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.464258140000000, 0.543232770000000, 0.095088620000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.464258140000000, 0.543232770000000, 0.595088620000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.428870630000000, 0.706734200000000, 0.282631405000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.428870630000000, 0.706734200000000, 0.782631405000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.078974620000000, 0.535741860000000, 0.261755285000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.078974620000000, 0.535741860000000, 0.761755285000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 37 coordinates: [ 0.921025380000000, 0.456767230000000, 0.071578045000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.921025380000000, 0.456767230000000, 0.571578045000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.277863570000000, 0.571129370000000, 0.449298070000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.277863570000000, 0.571129370000000, 0.949298070000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 41 coordinates: [ 0.769928450000000, 0.625081920000000, 0.051509130000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.769928450000000, 0.625081920000000, 0.551509130000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.706734200000000, 0.428870630000000, 0.217368595000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.706734200000000, 0.428870630000000, 0.717368595000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.230071550000000, 0.855153480000000, 0.281824205000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.230071550000000, 0.855153480000000, 0.781824205000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.571129370000000, 0.277863570000000, 0.050701930000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.571129370000000, 0.277863570000000, 0.550701930000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 49 coordinates: [ 0.543232770000000, 0.464258140000000, 0.404911380000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.543232770000000, 0.464258140000000, 0.904911380000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.625081920000000, 0.769928450000000, 0.448490870000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.625081920000000, 0.769928450000000, 0.948490870000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 53 coordinates: [ 0.374918080000000, 0.144846520000000, 0.384842465000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.374918080000000, 0.144846520000000, 0.884842465000000 ] mass: 35.453000 reduced_to: 53born_effective_charge:- # 1 (Be) - [ 1.773144140000000, -0.208628240000000, 0.205196910000000 ] - [ 0.206684690000000, 1.302630210000000, -0.244051730000000 ] - [ 0.394042310000000, 0.046754370000000, 1.723440680000000 ]- # 2 (Be) - [ 1.773144140853041, 0.208628240000000, -0.205196910000000 ] - [ -0.206684691923841, 1.302630209146959, -0.244051729160989 ] - [ -0.394042309808831, 0.046754370000000, 1.723440680000000 ]- # 3 (Be) - [ 1.421100273833299, -0.003432069666030, -0.313953452497532 ] - [ 0.411880862077689, 1.654674076166701, -0.055679871537732 ] - [ -0.156530683509696, -0.364627835290108, 1.723440680000000 ]- # 4 (Be) - [ 1.869808920000000, -0.450036090000000, -0.210344980000000 ] - [ -0.450036090000000, 1.350152000000000, 0.121442730000000 ] - [ 0.128268750000000, -0.074056000000000, 1.697725070000000 ]- # 5 (Be) - [ 1.421100273847332, 0.003432069666030, 0.313953452497532 ] - [ -0.411880861122651, 1.654674076152668, -0.055679872821427 ] - [ 0.156530682018803, -0.364627835290108, 1.723440680000000 ]- # 6 (Be) - [ 1.419417109893100, -0.410909086317120, 0.108756542497532 ] - [ 0.004403844829245, 1.656357240106900, 0.299731601537732 ] - [ -0.237511626490304, 0.317873465290108, 1.723440680000000 ]- # 7 (Be) - [ 1.869808916559820, 0.450036091318842, 0.210344978834539 ] - [ 0.450036092653535, 1.350152003440181, 0.121442731158578 ] - [ -0.128268752577313, -0.074055996060430, 1.697725070000000 ]- # 8 (Be) - [ 1.419417111573228, 0.410909086317120, -0.108756542497532 ] - [ -0.004403843860443, 1.656357238426772, 0.299731601982416 ] - [ 0.237511627790027, 0.317873465290108, 1.723440680000000 ]- # 9 (Be) - [ 1.090323543440180, -0.000000003913445, 0.000000001165461 ] - [ -0.000000000058933, 2.129637376559820, -0.242885461158578 ] - [ 0.000000002577312, 0.148111996060430, 1.697725070000000 ]- # 10 (Cl) - [ -0.527242540000000, 0.368816260000000, -0.214352230000000 ] - [ 0.545775700000000, -1.191296390000000, 0.234428720000000 ] - [ -0.267917610000000, 0.220571920000000, -0.733633510000000 ]- # 11 (Cl) - [ -0.527242541508019, -0.368816260000000, 0.214352230000000 ] - [ -0.545775702715188, -1.191296388491981, 0.234428719123555 ] - [ 0.267917610901876, 0.220571920000000, -0.733633510000000 ]- # 12 (Cl) - [ -1.038527450000000, -0.268697810000000, 0.374206300000000 ] - [ -0.400434840000000, -0.768138340000000, 0.273476890000000 ] - [ 0.400662880000000, 0.247203910000000, -0.607374040000000 ]- # 13 (Cl) - [ -0.749518180000000, 0.055438920000000, 0.305913140000000 ] - [ -0.019296360000000, -0.411031900000000, -0.112706220000000 ] - [ 0.432666210000000, -0.105824000000000, -1.231295660000000 ]- # 14 (Cl) - [ -1.125478555388551, -0.350233595990035, 0.423941084574896 ] - [ -0.218496565446737, -0.681187234611449, 0.187333716047239 ] - [ 0.414416306337564, 0.223382276738493, -0.607374040000000 ]- # 15 (Cl) - [ -0.511303656984856, 0.118236858148188, 0.250563019070528 ] - [ 0.192972138815719, -0.649246423015144, -0.208575441612850 ] - [ 0.307979376848343, -0.321787929128678, -1.231295660000000 ]- # 16 (Cl) - [ -1.421312863443020, -0.029583959486965, 0.310197341366630 ] - [ 0.147375483577939, -0.297226066556980, 0.068420116260424 ] - [ 0.324979691697488, 0.121737496599705, -0.733633510000000 ]- # 17 (Cl) - [ -0.749518180226679, -0.055438920000000, -0.305913140000000 ] - [ 0.019296361384005, -0.411031899773321, -0.112706218749180 ] - [ -0.432666210432694, -0.105824000000000, -1.231295660000000 ]- # 18 (Cl) - [ -0.629252992099645, -0.604671461335452, -0.095845111366630 ] - [ -0.427712022361910, -1.089285937900355, -0.302848836260424 ] - [ -0.057062081697488, -0.342309416599705, -0.733633510000000 ]- # 19 (Cl) - [ -1.421312863322057, 0.029583959486965, -0.310197341366630 ] - [ -0.147375478981765, -0.297226066677943, 0.068420117528761 ] - [ -0.324979691199727, 0.121737496599705, -0.733633510000000 ]- # 20 (Cl) - [ -0.480003283017649, -0.174900859143271, 0.055350120929472 ] - [ -0.100165579038407, -0.680546796982352, 0.321281660362030 ] - [ 0.124686833584351, 0.427611929128679, -1.231295660000000 ]- # 21 (Cl) - [ -1.125478553956514, 0.350233595990035, -0.423941084574896 ] - [ 0.218496567263359, -0.681187236043486, 0.187333717780652 ] - [ -0.414416305424197, 0.223382276738493, -0.607374040000000 ]- # 22 (Cl) - [ -0.480003282302513, 0.174900859143271, -0.055350120929472 ] - [ 0.100165578218423, -0.680546797697487, 0.321281660588346 ] - [ -0.124686831835928, 0.427611929128679, -1.231295660000000 ]- # 23 (Cl) - [ -0.545992681114088, -0.116069758948450, -0.049734784574896 ] - 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