# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30b93ecb-d50e-4ac3-9a6e-af55a859abe7/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 La3Si2Cl3O7 / P2_1 (4) / materials id 555191](https://mdr.nims.go.jp/datasets/937efe9c-14f9-4983-98e2-053024882e32) ## 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: - [ 5.329293650000000, 0.000000000000000, 0.008352110000000 ] # a - [ 0.000000000000000, 12.114284560000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.137008930000000, 0.284167120000000, 0.451178820000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.637008930000000, 0.284167120000000, 0.451178820000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.137008930000000, 0.284167120000000, 0.951178820000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.637008930000000, 0.284167120000000, 0.951178820000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (La) - [ 4.407350100000000, -0.066072570000000, 0.139237060000000 ] - [ -0.053876490000000, 3.991111860000000, -0.249383100000000 ] - [ 0.182918780000000, -0.248464330000000, 4.282679280000000 ]- # 2 (La) - [ 4.407350100000000, 0.066072570000000, 0.139237060000000 ] - [ 0.053876490000000, 3.991111860000000, 0.249383100000000 ] - [ 0.182918780000000, 0.248464330000000, 4.282679280000000 ]- # 3 (La) - [ 4.090057900000000, 0.439073190000000, -0.150129770000000 ] - [ 0.458656140000000, 4.678229950000000, -0.172413140000000 ] - [ -0.217305260000000, -0.190935160000000, 3.897811120000000 ]- # 4 (La) - [ 4.173943270000000, 0.022165130000000, -0.083645370000000 ] - [ 0.005493960000000, 3.986894710000000, 0.511456560000000 ] - [ -0.065201550000000, 0.520402010000000, 4.441064130000000 ]- # 5 (La) - [ 4.090057900000000, -0.439073190000000, -0.150129770000000 ] - [ -0.458656140000000, 4.678229950000000, 0.172413140000000 ] - [ -0.217305260000000, 0.190935160000000, 3.897811120000000 ]- # 6 (La) - [ 4.173943270000000, -0.022165130000000, -0.083645370000000 ] - [ -0.005493960000000, 3.986894710000000, -0.511456560000000 ] - [ -0.065201550000000, -0.520402010000000, 4.441064130000000 ]- # 7 (Si) - [ 3.041923430000000, 0.319156240000000, 0.052161150000000 ] - [ 0.121666400000000, 3.544459680000000, -0.437781350000000 ] - [ 0.191253300000000, -0.058987150000000, 3.198595460000000 ]- # 8 (Si) - [ 3.350820760000000, -0.060641080000000, 0.164470820000000 ] - [ -0.058344090000000, 2.974842160000000, -0.199157640000000 ] - [ -0.097764570000000, 0.082108230000000, 3.736710550000000 ]- # 9 (Si) - [ 3.041923430000000, -0.319156240000000, 0.052161150000000 ] - [ -0.121666400000000, 3.544459680000000, 0.437781350000000 ] - [ 0.191253300000000, 0.058987150000000, 3.198595460000000 ]- # 10 (Si) - [ 3.350820760000000, 0.060641080000000, 0.164470820000000 ] - [ 0.058344090000000, 2.974842160000000, 0.199157640000000 ] - [ -0.097764570000000, -0.082108230000000, 3.736710550000000 ]- # 11 (Cl) - [ -1.517988680000000, 0.087127140000000, -0.071235200000000 ] - [ 0.050310900000000, -0.991296180000000, 0.386069450000000 ] - [ -0.059380180000000, 0.383877320000000, -1.519538960000000 ]- # 12 (Cl) - [ -1.421084820000000, 0.066934710000000, -0.056358760000000 ] - [ 0.056058000000000, -1.732479660000000, -0.310315110000000 ] - [ -0.128102720000000, -0.302312520000000, -0.869662800000000 ]- # 13 (Cl) - [ -1.517988680000000, -0.087127140000000, -0.071235200000000 ] - [ -0.050310900000000, -0.991296180000000, -0.386069450000000 ] - [ -0.059380180000000, -0.383877320000000, -1.519538960000000 ]- # 14 (Cl) - [ -1.421084820000000, -0.066934710000000, -0.056358760000000 ] - [ -0.056058000000000, -1.732479660000000, 0.310315110000000 ] - [ -0.128102720000000, 0.302312520000000, -0.869662800000000 ]- # 15 (Cl) - [ -1.513351890000000, -0.024371600000000, 0.067906330000000 ] - [ -0.035601050000000, -0.899628570000000, -0.330949750000000 ] - [ 0.054334290000000, -0.362003930000000, -1.626687230000000 ]- # 16 (Cl) - [ -1.513351890000000, 0.024371600000000, 0.067906330000000 ] - [ 0.035601050000000, -0.899628570000000, 0.330949750000000 ] - [ 0.054334290000000, 0.362003930000000, -1.626687230000000 ]- # 17 (O) - [ -2.675244020000000, 0.319392510000000, 0.028837080000000 ] - [ 0.320556460000000, -1.296591930000000, 0.207908560000000 ] - [ 0.116132370000000, 0.098653240000000, -2.539935600000000 ]- # 18 (O) - [ -2.023736090000000, 0.399212500000000, -0.198864800000000 ] - [ 0.355996470000000, -2.441322980000000, -0.879609450000000 ] - [ -0.202052920000000, -0.827104810000000, -2.235240370000000 ]- # 19 (O) - [ -2.023736090000000, -0.399212500000000, -0.198864800000000 ] - [ -0.355996470000000, -2.441322980000000, 0.879609450000000 ] - [ -0.202052920000000, 0.827104810000000, -2.235240370000000 ]- # 20 (O) - [ -2.675244020000000, -0.319392510000000, 0.028837080000000 ] - [ -0.320556460000000, -1.296591930000000, -0.207908560000000 ] - [ 0.116132370000000, -0.098653240000000, -2.539935600000000 ]- # 21 (O) - [ -1.793675940000000, 0.182838630000000, 0.313003440000000 ] - [ 0.112432360000000, -3.207591300000000, 0.291655160000000 ] - [ 0.354887510000000, 0.442906270000000, -1.547366730000000 ]- # 22 (O) - [ -2.004036200000000, 0.064479170000000, 0.063222410000000 ] - [ 0.086619230000000, -2.351838750000000, -0.196299190000000 ] - [ 0.112958290000000, -0.086657250000000, -2.434916090000000 ]- # 23 (O) - [ -2.543501160000000, 0.123448950000000, -0.186501960000000 ] - [ 0.123520410000000, -2.167702290000000, -0.350659120000000 ] - [ -0.229834450000000, -0.281841330000000, -1.767166800000000 ]- # 24 (O) - [ -1.405569960000000, 0.098634450000000, 0.052128450000000 ] - [ 0.161566430000000, -1.703098900000000, 0.732136200000000 ] - [ 0.083301930000000, 0.721331220000000, -2.876685570000000 ]- # 25 (O) - [ -2.165906720000000, 0.089823840000000, -0.134230840000000 ] - [ 0.022704420000000, -2.383987780000000, -0.110423350000000 ] - [ -0.096144850000000, -0.020039900000000, -2.139660370000000 ]- # 26 (O) - [ -2.543501160000000, -0.123448950000000, -0.186501960000000 ] - [ -0.123520410000000, -2.167702290000000, 0.350659120000000 ] - [ -0.229834450000000, 0.281841330000000, -1.767166800000000 ]- # 27 (O) - [ -2.165906720000000, -0.089823840000000, -0.134230840000000 ] - [ -0.022704420000000, -2.383987780000000, 0.110423350000000 ] - [ -0.096144850000000, 0.020039900000000, -2.139660370000000 ]- # 28 (O) - [ -2.004036200000000, -0.064479170000000, 0.063222410000000 ] - [ -0.086619230000000, -2.351838750000000, 0.196299190000000 ] - [ 0.112958290000000, 0.086657250000000, -2.434916090000000 ]- # 29 (O) - 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