# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29855375-0575-40a6-af39-ea39b376bf6b/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 Na2ZnSi3O8 / P2_1 (4) / materials id 6481](https://mdr.nims.go.jp/datasets/9fb8bb9a-37f2-45aa-96f2-c2398812dd18) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.410671670000000, 0.000000000000000, -0.004587120000000 ] # a - [ 0.000000000000000, 8.630261660000000, 0.000000000000000 ] # b - 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symbol: Si # 94 coordinates: [ 0.545633250000000, 0.503201770000000, 0.244036420000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.045633250000000, 0.503201770000000, 0.744036420000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.545633250000000, 0.503201770000000, 0.744036420000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 97 coordinates: [ 0.323842870000000, 0.168773240000000, 0.383848685000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.823842870000000, 0.168773240000000, 0.383848685000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.323842870000000, 0.168773240000000, 0.883848685000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.823842870000000, 0.168773240000000, 0.883848685000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.176157130000000, 0.668773240000000, 0.116151315000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 102 coordinates: [ 0.676157130000000, 0.668773240000000, 0.116151315000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 103 coordinates: [ 0.176157130000000, 0.668773240000000, 0.616151315000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 104 coordinates: [ 0.676157130000000, 0.668773240000000, 0.616151315000000 ] mass: 28.085500 reduced_to: 101 - symbol: Zn # 105 coordinates: [ 0.267500175000000, 0.497310290000000, 0.446360605000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 106 coordinates: [ 0.767500175000000, 0.497310290000000, 0.446360605000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 107 coordinates: [ 0.267500175000000, 0.497310290000000, 0.946360605000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 108 coordinates: [ 0.767500175000000, 0.497310290000000, 0.946360605000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 109 coordinates: [ 0.232499825000000, 0.997310290000000, 0.053639395000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 110 coordinates: [ 0.732499825000000, 0.997310290000000, 0.053639395000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 111 coordinates: [ 0.232499825000000, 0.997310290000000, 0.553639395000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 112 coordinates: [ 0.732499825000000, 0.997310290000000, 0.553639395000000 ] mass: 65.380000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.489305390000000, -0.327735420000000, 0.086521150000000 ] - [ -0.563492890000000, -2.536607180000000, 0.377818400000000 ] - [ 0.018045450000000, 0.279331880000000, -1.193143200000000 ]- # 2 (O) - [ -1.489305390000000, 0.327735420000000, 0.086521150000000 ] - [ 0.563492890000000, -2.536607180000000, -0.377818400000000 ] - [ 0.018045450000000, -0.279331880000000, -1.193143200000000 ]- # 3 (O) - [ -1.559783360000000, -0.256119880000000, 0.412028290000000 ] - [ -0.336019790000000, -1.511375630000000, 0.286945850000000 ] - [ 0.300773110000000, 0.153179070000000, -1.742010930000000 ]- # 4 (O) - [ -1.559783360000000, 0.256119880000000, 0.412028290000000 ] - [ 0.336019790000000, -1.511375630000000, -0.286945850000000 ] - [ 0.300773110000000, -0.153179070000000, -1.742010930000000 ]- # 5 (O) - [ -1.724684540000000, -0.005485140000000, -0.744892410000000 ] - [ 0.093933740000000, -1.194606890000000, 0.071611450000000 ] - [ -0.715320130000000, 0.112996040000000, -2.127687880000000 ]- # 6 (O) - [ -1.724684540000000, 0.005485140000000, -0.744892410000000 ] - [ -0.093933740000000, -1.194606890000000, -0.071611450000000 ] - [ -0.715320130000000, -0.112996040000000, -2.127687880000000 ]- # 7 (O) - [ -1.363026790000000, -0.281741340000000, 0.291798620000000 ] - [ -0.293493260000000, -1.731745250000000, 0.215686290000000 ] - [ 0.528251170000000, 0.439440700000000, -1.775209350000000 ]- # 8 (O) - [ -1.363026790000000, 0.281741340000000, 0.291798620000000 ] - [ 0.293493260000000, -1.731745250000000, -0.215686290000000 ] - [ 0.528251170000000, -0.439440700000000, -1.775209350000000 ]- # 9 (O) - [ -1.253113840000000, 0.155188670000000, -0.005343450000000 ] - [ 0.184263220000000, -2.101522870000000, -0.383284740000000 ] - [ -0.007309780000000, -0.243447190000000, -1.487508100000000 ]- # 10 (O) - [ -1.253113840000000, -0.155188670000000, -0.005343450000000 ] - [ -0.184263220000000, -2.101522870000000, 0.383284740000000 ] - [ -0.007309780000000, 0.243447190000000, -1.487508100000000 ]- # 11 (O) - [ -1.622626770000000, -0.031679290000000, -0.510353440000000 ] - [ 0.028974330000000, -1.220952870000000, -0.035001310000000 ] - [ -0.495007870000000, 0.011013310000000, -1.989132170000000 ]- # 12 (O) - [ -1.622626770000000, 0.031679290000000, -0.510353440000000 ] - [ -0.028974330000000, -1.220952870000000, 0.035001310000000 ] - [ -0.495007870000000, -0.011013310000000, -1.989132170000000 ]- # 13 (O) - [ -1.991507670000000, -0.427506470000000, 0.624754970000000 ] - [ -0.409017410000000, -1.512784690000000, 0.482105710000000 ] - [ 0.607633210000000, 0.423393290000000, -1.660259800000000 ]- # 14 (O) - [ -1.991507670000000, 0.427506470000000, 0.624754970000000 ] - [ 0.409017410000000, -1.512784690000000, -0.482105710000000 ] - [ 0.607633210000000, -0.423393290000000, -1.660259800000000 ]- # 15 (O) - [ -2.332305220000000, 0.661828550000000, 0.297373050000000 ] - [ 0.565998040000000, -1.618826200000000, -0.279099850000000 ] - [ 0.146449450000000, -0.204488260000000, -1.131739280000000 ]- # 16 (O) - [ -2.332305220000000, -0.661828550000000, 0.297373050000000 ] - [ -0.565998040000000, -1.618826200000000, 0.279099850000000 ] - [ 0.146449450000000, 0.204488260000000, -1.131739280000000 ]- # 17 (Na) - [ 1.162386610000000, 0.102809480000000, 0.071875150000000 ] - [ 0.084799660000000, 1.083204770000000, -0.027017090000000 ] - [ 0.074409730000000, -0.059673010000000, 1.208975540000000 ]- # 18 (Na) - [ 1.162386610000000, -0.102809480000000, 0.071875150000000 ] - [ -0.084799660000000, 1.083204770000000, 0.027017090000000 ] - [ 0.074409730000000, 0.059673010000000, 1.208975540000000 ]- # 19 (Na) - [ 1.074800440000000, -0.057095360000000, 0.035402920000000 ] - [ -0.013577140000000, 1.145753730000000, 0.019179740000000 ] - [ 0.000264830000000, 0.052576710000000, 1.097573100000000 ]- # 20 (Na) - [ 1.074800440000000, 0.057095360000000, 0.035402920000000 ] - [ 0.013577140000000, 1.145753730000000, -0.019179740000000 ] - [ 0.000264830000000, -0.052576710000000, 1.097573100000000 ]- # 21 (Si) - [ 3.175481560000000, -0.420102860000000, -0.338812380000000 ] - [ 0.301560150000000, 3.026021310000000, -0.086052190000000 ] - [ 0.109853250000000, -0.105134710000000, 2.912442570000000 ]- # 22 (Si) - [ 3.175481560000000, 0.420102860000000, -0.338812380000000 ] - [ -0.301560150000000, 3.026021310000000, 0.086052190000000 ] - [ 0.109853250000000, 0.105134710000000, 2.912442570000000 ]- # 23 (Si) - [ 3.230725730000000, -0.044890640000000, -0.133289020000000 ] - [ 0.292639160000000, 3.208034390000000, -0.127833650000000 ] - [ -0.103094790000000, 0.032881750000000, 2.848678340000000 ]- # 24 (Si) - [ 3.230725730000000, 0.044890640000000, -0.133289020000000 ] - [ -0.292639160000000, 3.208034390000000, 0.127833650000000 ] - [ -0.103094790000000, -0.032881750000000, 2.848678340000000 ]- # 25 (Si) - [ 2.763619880000000, -0.082523400000000, -0.001377640000000 ] - [ -0.118736710000000, 2.989788430000000, 0.318470810000000 ] - [ -0.304476010000000, -0.327708470000000, 3.026487810000000 ]- # 26 (Si) - [ 2.763619880000000, 0.082523400000000, -0.001377640000000 ] - [ 0.118736710000000, 2.989788430000000, -0.318470810000000 ] - [ -0.304476010000000, 0.327708470000000, 3.026487810000000 ]- # 27 (Zn) - [ 1.929339400000000, 0.001409860000000, -0.085685840000000 ] - [ -0.200703830000000, 1.975618930000000, 0.013906910000000 ] - [ -0.160471650000000, -0.111019380000000, 2.012533330000000 ]- # 28 (Zn) - [ 1.929339400000000, -0.001409860000000, -0.085685840000000 ] - [ 0.200703830000000, 1.975618930000000, -0.013906910000000 ] - [ -0.160471650000000, 0.111019380000000, 2.012533330000000 ]dielectric_constant: - [ 2.611460600000000, 0.000000000000000, -0.042618200000000 ] - [ 0.000000000000000, 2.623389340000000, 0.000000000000000 ] - [ -0.042617910000000, 0.000000000000000, 2.594060350000000 ]displacements:- atom: 1 displacement: [ 0.0099999974399823, 0.0000000000000000, -0.0000071554418348 ] forces: - [ -0.1659334500000000, -0.1341264400000000, 0.0015736700000000 ] - 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